For BMRB entry 19329: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 5.474 -0.784 RESID 2 (H): C 174.600 174.600 174.531 0.069 RESID 2 (H): CA 56.100 56.100 55.705 0.395 RESID 2 (H): CB 30.400 30.400 30.739 -0.339 RESID 3 (M): N 123.800 123.800 124.988 -1.188 RESID 3 (M): HA 4.780 4.780 4.859 -0.079 RESID 3 (M): CA 53.100 53.100 52.922 0.178 RESID 3 (M): CB 32.100 32.100 34.876 -2.776 RESID 4 (P): HA 4.500 4.500 4.420 0.080 RESID 4 (P): C 177.000 177.000 176.861 0.139 RESID 4 (P): CA 63.200 63.200 63.850 -0.650 RESID 4 (P): CB 32.100 32.100 31.712 0.388 RESID 5 (T): N 114.500 114.500 113.148 1.352 RESID 5 (T): HA 4.380 4.380 4.438 -0.058 RESID 5 (T): C 174.600 174.600 174.081 0.519 RESID 5 (T): CA 61.600 61.600 61.616 -0.016 RESID 5 (T): CB 69.900 69.900 68.523 1.377 RESID 6 (S): N 118.200 118.200 120.332 -2.132 RESID 6 (S): HA 4.500 4.500 4.597 -0.097 RESID 6 (S): C 174.900 174.900 175.713 -0.813 RESID 6 (S): CA 58.300 58.300 56.800 1.500 RESID 6 (S): CB 63.900 63.900 64.963 -1.063 RESID 7 (E): N 123.100 123.100 122.188 0.912 RESID 7 (E): HA 4.250 4.250 4.211 0.039 RESID 7 (E): C 176.900 176.900 176.747 0.153 RESID 7 (E): CA 57.400 57.400 58.225 -0.825 RESID 7 (E): CB 30.000 30.000 30.126 -0.126 RESID 8 (E): N 120.200 120.200 117.108 3.092 RESID 8 (E): HA 4.250 4.250 4.506 -0.256 RESID 8 (E): C 176.100 176.100 175.621 0.479 RESID 8 (E): CA 57.200 57.200 55.615 1.585 RESID 8 (E): CB 30.200 30.200 32.340 -2.140 RESID 9 (D): N 120.300 120.300 120.982 -0.682 RESID 9 (D): HA 4.690 4.690 4.544 0.146 RESID 9 (D): C 175.300 175.300 175.024 0.276 RESID 9 (D): CA 54.200 54.200 53.737 0.463 RESID 9 (D): CB 41.300 41.300 38.640 2.660 RESID 10 (L): N 120.800 120.800 120.339 0.461 RESID 10 (L): HA 4.250 4.250 4.171 0.079 RESID 10 (L): C 175.900 175.900 176.883 -0.983 RESID 10 (L): CA 54.400 54.400 54.319 0.081 RESID 10 (L): CB 44.300 44.300 41.958 2.342 RESID 11 (C): N 123.900 123.900 126.831 -2.931 RESID 11 (C): HA 4.180 4.180 4.357 -0.177 RESID 11 (C): CA 57.300 57.300 57.377 -0.077 RESID 11 (C): CB 32.100 32.100 27.101 4.999 RESID 12 (P): HA 4.060 4.060 3.946 0.114 RESID 12 (P): C 174.900 174.900 176.906 -2.006 RESID 12 (P): CA 63.000 63.000 64.669 -1.669 RESID 12 (P): CB 31.300 31.300 31.554 -0.254 RESID 13 (I): N 121.300 121.300 116.344 4.956 RESID 13 (I): HA 3.930 3.930 3.968 -0.038 RESID 13 (I): C 176.800 176.800 177.480 -0.680 RESID 13 (I): CA 62.200 62.200 62.916 -0.716 RESID 13 (I): CB 35.500 35.500 38.126 -2.626 RESID 14 (C): N 116.200 116.200 115.694 0.506 RESID 14 (C): HA 4.690 4.690 4.714 -0.024 RESID 14 (C): C 175.700 175.700 176.433 -0.733 RESID 14 (C): CA 58.000 58.000 59.786 -1.786 RESID 14 (C): CB 32.700 32.700 30.119 2.581 RESID 15 (Y): N 121.700 121.700 118.263 3.437 RESID 15 (Y): HA 4.180 4.180 4.020 0.160 RESID 15 (Y): C 175.300 175.300 176.311 -1.011 RESID 15 (Y): CA 60.500 60.500 61.340 -0.841 RESID 15 (Y): CB 36.400 36.400 36.290 0.110 RESID 16 (A): N 120.300 120.300 122.754 -2.454 RESID 16 (A): HA 4.640 4.640 4.162 0.478 RESID 16 (A): C 176.100 176.100 177.697 -1.597 RESID 16 (A): CA 52.500 52.500 53.537 -1.037 RESID 16 (A): CB 21.000 21.000 19.855 1.145 RESID 17 (H): N 116.700 116.700 115.833 0.867 RESID 17 (H): HA 5.220 5.220 5.036 0.184 RESID 17 (H): CA 52.700 52.700 52.627 0.073 RESID 17 (H): CB 32.000 32.000 31.441 0.559 RESID 18 (P): HA 4.830 4.830 4.805 0.025 RESID 18 (P): C 176.800 176.800 176.135 0.665 RESID 18 (P): CA 62.300 62.300 62.192 0.108 RESID 18 (P): CB 32.400 32.400 33.446 -1.046 RESID 19 (I): N 120.800 120.800 117.529 3.271 RESID 19 (I): HA 3.270 3.270 3.984 -0.714 RESID 19 (I): C 176.200 176.200 175.533 0.667 RESID 19 (I): CA 64.100 64.100 62.413 1.687 RESID 19 (I): CB 38.200 38.200 38.461 -0.261 RESID 20 (S): N 117.000 117.000 119.826 -2.826 RESID 20 (S): HA 5.180 5.180 4.889 0.291 RESID 20 (S): C 172.600 172.600 173.095 -0.495 RESID 20 (S): CA 58.100 58.100 58.236 -0.136 RESID 20 (S): CB 64.300 64.300 64.978 -0.678 RESID 21 (A): N 128.100 128.100 123.983 4.117 RESID 21 (A): HA 5.540 5.540 5.140 0.400 RESID 21 (A): C 174.000 174.000 174.363 -0.363 RESID 21 (A): CA 51.300 51.300 50.909 0.391 RESID 21 (A): CB 22.900 22.900 22.345 0.555 RESID 22 (V): N 118.400 118.400 121.305 -2.905 RESID 22 (V): HA 4.680 4.680 4.494 0.186 RESID 22 (V): C 173.600 173.600 173.543 0.057 RESID 22 (V): CA 58.700 58.700 58.996 -0.296 RESID 22 (V): CB 35.000 35.000 35.360 -0.360 RESID 23 (F): N 128.300 128.300 126.534 1.766 RESID 23 (F): HA 5.390 5.390 5.180 0.210 RESID 23 (F): C 176.300 176.300 175.434 0.866 RESID 23 (F): CA 52.900 52.900 55.124 -2.224 RESID 23 (F): CB 38.600 38.600 38.218 0.382 RESID 24 (Q): N 120.600 120.600 123.867 -3.267 RESID 24 (Q): HA 5.050 5.050 4.654 0.396 RESID 24 (Q): CA 52.400 52.400 54.700 -2.300 RESID 24 (Q): CB 28.500 28.500 29.594 -1.094 RESID 25 (P): HA 4.900 4.900 4.545 0.355 RESID 25 (P): C 178.800 178.800 176.602 2.198 RESID 25 (P): CA 64.300 64.300 63.628 0.672 RESID 25 (P): CB 35.300 35.300 31.426 3.874 RESID 26 (C): N 121.300 121.300 117.369 3.931 RESID 26 (C): HA 4.410 4.410 4.301 0.109 RESID 26 (C): C 176.400 176.400 176.138 0.262 RESID 26 (C): CA 61.900 61.900 60.090 1.810 RESID 26 (C): CB 31.400 31.400 27.348 4.052 RESID 27 (G): N 111.600 111.600 108.374 3.226 RESID 27 (G): C 174.800 174.800 173.295 1.505 RESID 27 (G): CA 46.100 46.100 44.896 1.204 RESID 28 (H): N 120.700 120.700 120.120 0.580 RESID 28 (H): HA 4.350 4.350 4.333 0.017 RESID 28 (H): C 171.100 171.100 173.771 -2.671 RESID 28 (H): CA 60.100 60.100 56.198 3.902 RESID 28 (H): CB 31.600 31.600 31.220 0.380 RESID 29 (K): N 113.200 113.200 122.158 -8.958 RESID 29 (K): HA 4.760 4.760 4.877 -0.117 RESID 29 (K): C 175.500 175.500 175.259 0.241 RESID 29 (K): CA 55.300 55.300 54.395 0.905 RESID 29 (K): CB 37.600 37.600 36.203 1.397 RESID 30 (S): N 110.400 110.400 116.323 -5.923 RESID 30 (S): HA 4.930 4.930 4.774 0.156 RESID 30 (S): C 174.900 174.900 172.995 1.905 RESID 30 (S): CA 58.900 58.900 56.910 1.990 RESID 30 (S): CB 67.500 67.500 65.491 2.009 RESID 31 (C): N 121.000 121.000 119.325 1.675 RESID 31 (C): HA 5.410 5.410 4.844 0.566 RESID 31 (C): C 177.500 177.500 176.781 0.719 RESID 31 (C): CA 59.100 59.100 58.633 0.467 RESID 31 (C): CB 31.900 31.900 29.346 2.554 RESID 32 (K): N 122.800 122.800 124.251 -1.451 RESID 32 (K): HA 3.890 3.890 3.986 -0.096 RESID 32 (K): C 176.900 176.900 178.674 -1.774 RESID 32 (K): CA 59.100 59.100 59.953 -0.853 RESID 32 (K): CB 32.500 32.500 32.315 0.185 RESID 33 (A): N 122.100 122.100 120.110 1.990 RESID 33 (A): HA 4.130 4.130 4.202 -0.072 RESID 33 (A): C 181.500 181.500 179.660 1.840 RESID 33 (A): CA 55.900 55.900 54.416 1.484 RESID 33 (A): CB 18.100 18.100 17.876 0.224 RESID 34 (C): N 120.200 120.200 117.605 2.595 RESID 34 (C): HA 3.970 3.970 4.166 -0.196 RESID 34 (C): C 179.700 179.700 176.989 2.711 RESID 34 (C): CA 66.200 66.200 63.921 2.279 RESID 34 (C): CB 29.000 29.000 25.959 3.041 RESID 35 (I): N 118.100 118.100 120.706 -2.606 RESID 35 (I): HA 4.460 4.460 4.081 0.379 RESID 35 (I): C 175.900 175.900 177.290 -1.390 RESID 35 (I): CA 60.200 60.200 63.912 -3.712 RESID 35 (I): CB 36.500 36.500 38.337 -1.837 RESID 36 (N): N 122.900 122.900 117.787 5.113 RESID 36 (N): HA 4.390 4.390 4.425 -0.035 RESID 36 (N): C 178.400 178.400 177.571 0.829 RESID 36 (N): CA 56.200 56.200 56.134 0.066 RESID 36 (N): CB 37.500 37.500 37.866 -0.366 RESID 37 (Q): N 117.600 117.600 118.660 -1.060 RESID 37 (Q): HA 4.120 4.120 4.167 -0.047 RESID 37 (Q): C 178.900 178.900 178.547 0.353 RESID 37 (Q): CA 58.600 58.600 58.124 0.476 RESID 37 (Q): CB 28.500 28.500 29.088 -0.588 RESID 38 (H): N 121.500 121.500 121.277 0.223 RESID 38 (H): HA 4.390 4.390 4.372 0.018 RESID 38 (H): C 177.900 177.900 177.087 0.813 RESID 38 (H): CA 60.200 60.200 59.135 1.065 RESID 38 (H): CB 32.200 32.200 29.882 2.318 RESID 39 (L): N 116.100 116.100 119.276 -3.176 RESID 39 (L): HA 4.680 4.680 4.456 0.224 RESID 39 (L): C 177.700 177.700 178.335 -0.635 RESID 39 (L): CA 55.400 55.400 56.452 -1.052 RESID 39 (L): CB 41.100 41.100 41.825 -0.725 RESID 40 (M): N 117.400 117.400 116.989 0.411 RESID 40 (M): HA 4.200 4.200 4.343 -0.143 RESID 40 (M): C 177.500 177.500 176.669 0.831 RESID 40 (M): CA 58.400 58.400 56.460 1.940 RESID 40 (M): CB 32.200 32.200 32.127 0.073 RESID 41 (N): N 111.600 111.600 117.377 -5.777 RESID 41 (N): HA 4.960 4.960 4.808 0.152 RESID 41 (N): C 173.300 173.300 175.437 -2.137 RESID 41 (N): CA 53.000 53.000 53.655 -0.655 RESID 41 (N): CB 41.400 41.400 40.215 1.185 RESID 42 (N): N 117.800 117.800 118.184 -0.384 RESID 42 (N): HA 4.790 4.790 4.947 -0.157 RESID 42 (N): C 173.200 173.200 173.742 -0.542 RESID 42 (N): CA 52.400 52.400 52.051 0.349 RESID 42 (N): CB 41.900 41.900 40.756 1.144 RESID 43 (K): N 115.400 115.400 118.236 -2.836 RESID 43 (K): HA 4.490 4.490 4.468 0.022 RESID 43 (K): C 175.300 175.300 174.741 0.559 RESID 43 (K): CA 55.000 55.000 55.501 -0.500 RESID 43 (K): CB 34.000 34.000 33.212 0.788 RESID 44 (D): N 118.100 118.100 118.982 -0.882 RESID 44 (D): HA 4.870 4.870 4.990 -0.120 RESID 44 (D): C 174.000 174.000 175.902 -1.902 RESID 44 (D): CA 51.700 51.700 52.936 -1.236 RESID 44 (D): CB 42.900 42.900 42.360 0.540 RESID 45 (C): N 120.300 120.300 120.598 -0.298 RESID 45 (C): HA 3.630 3.630 4.491 -0.861 RESID 45 (C): C 177.100 177.100 175.270 1.830 RESID 45 (C): CA 60.600 60.600 57.987 2.613 RESID 45 (C): CB 31.800 31.800 25.135 6.665 RESID 46 (F): N 125.400 125.400 118.770 6.630 RESID 46 (F): HA 3.920 3.920 3.606 0.314 RESID 46 (F): C 175.600 175.600 176.405 -0.805 RESID 46 (F): CA 58.500 58.500 61.195 -2.695 RESID 46 (F): CB 39.400 39.400 36.107 3.293 RESID 47 (F): N 119.400 119.400 117.175 2.225 RESID 47 (F): HA 4.490 4.490 4.375 0.115 RESID 47 (F): C 177.100 177.100 176.149 0.951 RESID 47 (F): CA 59.400 59.400 59.427 -0.027 RESID 47 (F): CB 39.300 39.300 38.580 0.720 RESID 48 (C): N 117.300 117.300 112.993 4.307 RESID 48 (C): HA 5.090 5.090 4.689 0.401 RESID 48 (C): C 175.600 175.600 174.439 1.161 RESID 48 (C): CA 58.100 58.100 57.886 0.213 RESID 48 (C): CB 32.700 32.700 29.670 3.030 RESID 49 (K): N 117.100 117.100 119.475 -2.375 RESID 49 (K): HA 4.140 4.140 4.061 0.079 RESID 49 (K): C 174.900 174.900 175.608 -0.708 RESID 49 (K): CA 58.100 58.100 57.432 0.668 RESID 49 (K): CB 28.900 28.900 30.547 -1.647 RESID 50 (T): N 118.400 118.400 115.349 3.051 RESID 50 (T): HA 4.380 4.380 4.287 0.093 RESID 50 (T): C 174.900 174.900 174.483 0.417 RESID 50 (T): CA 63.700 63.700 63.058 0.642 RESID 50 (T): CB 68.800 68.800 69.828 -1.028 RESID 51 (T): N 126.000 126.000 119.524 6.476 RESID 51 (T): HA 4.090 4.090 4.155 -0.065 RESID 51 (T): C 174.300 174.300 174.677 -0.377 RESID 51 (T): CA 65.200 65.200 64.130 1.070 RESID 51 (T): CB 68.900 68.900 68.798 0.102 RESID 52 (I): N 129.100 129.100 129.602 -0.502 RESID 52 (I): HA 4.240 4.240 3.928 0.312 RESID 52 (I): C 176.200 176.200 176.327 -0.127 RESID 52 (I): CA 61.700 61.700 62.202 -0.502 RESID 52 (I): CB 38.900 38.900 37.477 1.423 RESID 53 (V): N 128.900 128.900 128.961 -0.061 RESID 53 (V): HA 4.110 4.110 3.968 0.142 RESID 53 (V): C 176.400 176.400 176.212 0.188 RESID 53 (V): CA 63.900 63.900 64.754 -0.854 RESID 53 (V): CB 32.500 32.500 32.383 0.117 RESID 54 (S): N 113.100 113.100 114.637 -1.537 RESID 54 (S): HA 4.650 4.650 4.746 -0.096 RESID 54 (S): C 171.200 171.200 172.643 -1.443 RESID 54 (S): CA 57.600 57.600 56.875 0.725 RESID 54 (S): CB 65.200 65.200 65.783 -0.583 RESID 55 (V): N 121.200 121.200 125.524 -4.324 RESID 55 (V): HA 4.790 4.790 4.876 -0.086 RESID 55 (V): C 175.600 175.600 175.833 -0.233 RESID 55 (V): CA 61.900 61.900 61.892 0.008 RESID 55 (V): CB 34.000 34.000 32.440 1.560 RESID 56 (E): N 126.900 126.900 127.960 -1.060 RESID 56 (E): HA 4.840 4.840 4.640 0.200 RESID 56 (E): C 175.900 175.900 175.508 0.392 RESID 56 (E): CA 53.800 53.800 53.523 0.277 RESID 56 (E): CB 32.500 32.500 32.228 0.272 RESID 57 (D): N 121.900 121.900 122.705 -0.805 RESID 57 (D): HA 4.850 4.850 4.899 -0.049 RESID 57 (D): C 175.700 175.700 175.982 -0.282 RESID 57 (D): CA 55.300 55.300 54.620 0.680 RESID 57 (D): CB 41.300 41.300 40.799 0.501 RESID 58 (W): N 123.400 123.400 127.280 -3.880 RESID 58 (W): HA 4.640 4.640 4.513 0.127 RESID 58 (W): C 174.300 174.300 175.067 -0.767 RESID 58 (W): CA 57.200 57.200 57.270 -0.070 RESID 58 (W): CB 31.400 31.400 29.784 1.616 RESID 59 (E): N 125.300 125.300 127.268 -1.968 RESID 59 (E): HA 4.110 4.110 4.158 -0.048 RESID 59 (E): C 174.200 174.200 175.741 -1.541 RESID 59 (E): CA 55.000 55.000 55.979 -0.979 RESID 59 (E): CB 31.600 31.600 30.336 1.264 RESID 60 (K): N 122.700 122.700 122.458 0.242 RESID 60 (K): HA 3.710 3.710 3.602 0.108 RESID 60 (K): C 176.000 176.000 176.298 -0.298 RESID 60 (K): CA 56.700 56.700 55.837 0.863 RESID 60 (K): CB 32.800 32.800 32.547 0.253 N HA C CA CB H RESID 3 (M): -1.188 -0.079 ----- 0.178 -2.776 ----- RESID 4 (P): ----- 0.080 0.139 -0.650 0.388 ----- RESID 5 (T): 1.352 -0.058 0.519 -0.016 1.377 ----- RESID 6 (S): -2.132 -0.097 -0.813 1.500 -1.063 ----- RESID 7 (E): 0.912 0.039 0.153 -0.825 -0.126 ----- RESID 8 (E): 3.092 -0.256 0.479 1.585 -2.140 ----- RESID 9 (D): -0.682 0.146 0.276 0.463 2.660 ----- RESID 10 (L): 0.461 0.079 -0.983 0.081 2.342 ----- RESID 11 (C): -2.931 -0.177 ----- -0.077 4.999 ----- RESID 12 (P): ----- 0.114 -2.006 -1.669 -0.254 ----- RESID 13 (I): 4.956 -0.038 -0.680 -0.716 -2.626 ----- RESID 14 (C): 0.506 -0.024 -0.733 -1.786 2.581 ----- RESID 15 (Y): 3.437 0.160 -1.011 -0.841 0.110 ----- RESID 16 (A): -2.454 0.478 -1.597 -1.037 1.145 ----- RESID 17 (H): 0.867 0.184 ----- 0.073 0.559 ----- RESID 18 (P): ----- 0.025 0.665 0.108 -1.046 ----- RESID 19 (I): 3.271 -0.714 0.667 1.687 -0.261 ----- RESID 20 (S): -2.826 0.291 -0.495 -0.136 -0.678 ----- RESID 21 (A): 4.117 0.400 -0.363 0.391 0.555 ----- RESID 22 (V): -2.905 0.186 0.057 -0.296 -0.360 ----- RESID 23 (F): 1.766 0.210 0.866 -2.224 0.382 ----- RESID 24 (Q): -3.267 0.396 ----- -2.300 -1.094 ----- RESID 25 (P): ----- 0.355 2.198 0.672 3.874 ----- RESID 26 (C): 3.931 0.109 0.262 1.810 4.052 ----- RESID 27 (G): 3.226 ----- 1.505 1.204 ----- ----- RESID 28 (H): 0.580 0.017 -2.671 3.902 0.380 ----- RESID 29 (K): -8.958 -0.117 0.241 0.905 1.397 ----- RESID 30 (S): -5.923 0.156 1.905 1.990 2.009 ----- RESID 31 (C): 1.675 0.566 0.719 0.467 2.554 ----- RESID 32 (K): -1.451 -0.096 -1.774 -0.853 0.185 ----- RESID 33 (A): 1.990 -0.072 1.840 1.484 0.224 ----- RESID 34 (C): 2.595 -0.196 2.711 2.279 3.041 ----- RESID 35 (I): -2.606 0.379 -1.390 -3.712 -1.837 ----- RESID 36 (N): 5.113 -0.035 0.829 0.066 -0.366 ----- RESID 37 (Q): -1.060 -0.047 0.353 0.476 -0.588 ----- RESID 38 (H): 0.223 0.018 0.813 1.065 2.318 ----- RESID 39 (L): -3.176 0.224 -0.635 -1.052 -0.725 ----- RESID 40 (M): 0.411 -0.143 0.831 1.940 0.073 ----- RESID 41 (N): -5.777 0.152 -2.137 -0.655 1.185 ----- RESID 42 (N): -0.384 -0.157 -0.542 0.349 1.144 ----- RESID 43 (K): -2.836 0.022 0.559 -0.500 0.788 ----- RESID 44 (D): -0.882 -0.120 -1.902 -1.236 0.540 ----- RESID 45 (C): -0.298 -0.861 1.830 2.613 6.665 ----- RESID 46 (F): 6.630 0.314 -0.805 -2.695 3.293 ----- RESID 47 (F): 2.225 0.115 0.951 -0.027 0.720 ----- RESID 48 (C): 4.307 0.401 1.161 0.213 3.030 ----- RESID 49 (K): -2.375 0.079 -0.708 0.668 -1.647 ----- RESID 50 (T): 3.051 0.093 0.417 0.642 -1.028 ----- RESID 51 (T): 6.476 -0.065 -0.377 1.070 0.102 ----- RESID 52 (I): -0.502 0.312 -0.127 -0.502 1.423 ----- RESID 53 (V): -0.061 0.142 0.188 -0.854 0.117 ----- RESID 54 (S): -1.537 -0.096 -1.443 0.725 -0.583 ----- RESID 55 (V): -4.324 -0.086 -0.233 0.008 1.560 ----- RESID 56 (E): -1.060 0.200 0.392 0.277 0.272 ----- RESID 57 (D): -0.805 -0.049 -0.282 0.680 0.501 ----- RESID 58 (W): -3.880 0.127 -0.767 -0.070 1.616 ----- RESID 59 (E): -1.968 -0.048 -1.541 -0.979 1.264 ----- RESID 60 (K): 0.242 0.108 -0.298 0.863 0.253 ----- DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 54 Average Difference: 0.015 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 59 Average Difference: -0.039 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 55 Average Difference: 0.049 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 59 Average Difference: -0.121 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.933 ppm Count: 58 Average Difference: -0.727 +/- 1.807 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.863 -0.173 RESID 2 (H): C 174.600 174.600 174.463 0.137 RESID 2 (H): CA 56.100 56.100 55.876 0.224 RESID 2 (H): CB 30.400 30.400 30.506 -0.107 RESID 3 (M): N 123.800 123.800 125.958 -2.158 RESID 3 (M): HA 4.780 4.780 4.935 -0.155 RESID 3 (M): CA 53.100 53.100 51.482 1.618 RESID 3 (M): CB 32.100 32.100 30.967 1.133 RESID 4 (P): HA 4.500 4.500 4.282 0.218 RESID 4 (P): C 177.000 177.000 177.025 -0.025 RESID 4 (P): CA 63.200 63.200 63.753 -0.553 RESID 4 (P): CB 32.100 32.100 31.798 0.302 RESID 5 (T): N 114.500 114.500 112.477 2.023 RESID 5 (T): HA 4.380 4.380 4.563 -0.183 RESID 5 (T): C 174.600 174.600 174.478 0.122 RESID 5 (T): CA 61.600 61.600 60.412 1.188 RESID 5 (T): CB 69.900 69.900 68.942 0.958 RESID 6 (S): N 118.200 118.200 123.080 -4.880 RESID 6 (S): HA 4.500 4.500 4.540 -0.040 RESID 6 (S): C 174.900 174.900 173.964 0.936 RESID 6 (S): CA 58.300 58.300 57.855 0.445 RESID 6 (S): CB 63.900 63.900 62.764 1.136 RESID 7 (E): N 123.100 123.100 124.086 -0.986 RESID 7 (E): HA 4.250 4.250 4.281 -0.031 RESID 7 (E): C 176.900 176.900 176.069 0.831 RESID 7 (E): CA 57.400 57.400 56.039 1.361 RESID 7 (E): CB 30.000 30.000 29.331 0.669 RESID 8 (E): N 120.200 120.200 121.762 -1.562 RESID 8 (E): HA 4.250 4.250 4.104 0.146 RESID 8 (E): C 176.100 176.100 175.040 1.060 RESID 8 (E): CA 57.200 57.200 57.633 -0.433 RESID 8 (E): CB 30.200 30.200 28.779 1.421 RESID 9 (D): N 120.300 120.300 119.896 0.404 RESID 9 (D): HA 4.690 4.690 4.762 -0.072 RESID 9 (D): C 175.300 175.300 176.320 -1.020 RESID 9 (D): CA 54.200 54.200 54.073 0.127 RESID 9 (D): CB 41.300 41.300 41.122 0.178 RESID 10 (L): N 120.800 120.800 120.106 0.694 RESID 10 (L): HA 4.250 4.250 4.647 -0.397 RESID 10 (L): C 175.900 175.900 176.848 -0.948 RESID 10 (L): CA 54.400 54.400 53.678 0.722 RESID 10 (L): CB 44.300 44.300 43.234 1.066 RESID 11 (C): N 123.900 123.900 121.944 1.956 RESID 11 (C): HA 4.180 4.180 4.446 -0.266 RESID 11 (C): CA 57.300 57.300 57.207 0.093 RESID 11 (C): CB 32.100 32.100 26.954 5.146 RESID 12 (P): HA 4.060 4.060 3.854 0.206 RESID 12 (P): C 174.900 174.900 176.169 -1.269 RESID 12 (P): CA 63.000 63.000 64.073 -1.073 RESID 12 (P): CB 31.300 31.300 31.432 -0.132 RESID 13 (I): N 121.300 121.300 116.745 4.555 RESID 13 (I): HA 3.930 3.930 4.003 -0.073 RESID 13 (I): C 176.800 176.800 176.657 0.143 RESID 13 (I): CA 62.200 62.200 62.665 -0.465 RESID 13 (I): CB 35.500 35.500 38.220 -2.720 RESID 14 (C): N 116.200 116.200 116.535 -0.335 RESID 14 (C): HA 4.690 4.690 4.616 0.074 RESID 14 (C): C 175.700 175.700 175.389 0.311 RESID 14 (C): CA 58.000 58.000 59.983 -1.984 RESID 14 (C): CB 32.700 32.700 30.102 2.598 RESID 15 (Y): N 121.700 121.700 116.674 5.026 RESID 15 (Y): HA 4.180 4.180 3.994 0.186 RESID 15 (Y): C 175.300 175.300 176.606 -1.306 RESID 15 (Y): CA 60.500 60.500 60.043 0.457 RESID 15 (Y): CB 36.400 36.400 35.690 0.710 RESID 16 (A): N 120.300 120.300 120.017 0.283 RESID 16 (A): HA 4.640 4.640 4.350 0.290 RESID 16 (A): C 176.100 176.100 176.453 -0.353 RESID 16 (A): CA 52.500 52.500 52.789 -0.289 RESID 16 (A): CB 21.000 21.000 19.548 1.452 RESID 17 (H): N 116.700 116.700 116.465 0.235 RESID 17 (H): HA 5.220 5.220 5.008 0.212 RESID 17 (H): CA 52.700 52.700 53.382 -0.682 RESID 17 (H): CB 32.000 32.000 31.593 0.407 RESID 18 (P): HA 4.830 4.830 4.588 0.242 RESID 18 (P): C 176.800 176.800 176.610 0.190 RESID 18 (P): CA 62.300 62.300 62.698 -0.398 RESID 18 (P): CB 32.400 32.400 32.621 -0.221 RESID 19 (I): N 120.800 120.800 119.281 1.519 RESID 19 (I): HA 3.270 3.270 4.011 -0.741 RESID 19 (I): C 176.200 176.200 175.773 0.427 RESID 19 (I): CA 64.100 64.100 62.133 1.967 RESID 19 (I): CB 38.200 38.200 37.853 0.347 RESID 20 (S): N 117.000 117.000 118.253 -1.253 RESID 20 (S): HA 5.180 5.180 5.369 -0.189 RESID 20 (S): C 172.600 172.600 174.058 -1.458 RESID 20 (S): CA 58.100 58.100 57.634 0.466 RESID 20 (S): CB 64.300 64.300 65.562 -1.262 RESID 21 (A): N 128.100 128.100 123.798 4.302 RESID 21 (A): HA 5.540 5.540 5.343 0.197 RESID 21 (A): C 174.000 174.000 174.453 -0.453 RESID 21 (A): CA 51.300 51.300 51.639 -0.339 RESID 21 (A): CB 22.900 22.900 22.810 0.090 RESID 22 (V): N 118.400 118.400 120.262 -1.862 RESID 22 (V): HA 4.680 4.680 4.375 0.305 RESID 22 (V): C 173.600 173.600 173.292 0.308 RESID 22 (V): CA 58.700 58.700 59.577 -0.877 RESID 22 (V): CB 35.000 35.000 35.174 -0.174 RESID 23 (F): N 128.300 128.300 128.042 0.258 RESID 23 (F): HA 5.390 5.390 5.046 0.344 RESID 23 (F): C 176.300 176.300 174.948 1.352 RESID 23 (F): CA 52.900 52.900 55.858 -2.958 RESID 23 (F): CB 38.600 38.600 37.930 0.670 RESID 24 (Q): N 120.600 120.600 123.846 -3.246 RESID 24 (Q): HA 5.050 5.050 4.878 0.172 RESID 24 (Q): CA 52.400 52.400 53.035 -0.635 RESID 24 (Q): CB 28.500 28.500 31.966 -3.466 RESID 25 (P): HA 4.900 4.900 4.729 0.171 RESID 25 (P): C 178.800 178.800 175.398 3.402 RESID 25 (P): CA 64.300 64.300 62.965 1.335 RESID 25 (P): CB 35.300 35.300 31.112 4.188 RESID 26 (C): N 121.300 121.300 122.789 -1.489 RESID 26 (C): HA 4.410 4.410 4.633 -0.223 RESID 26 (C): C 176.400 176.400 175.476 0.924 RESID 26 (C): CA 61.900 61.900 59.041 2.859 RESID 26 (C): CB 31.400 31.400 29.876 1.524 RESID 27 (G): N 111.600 111.600 109.206 2.394 RESID 27 (G): C 174.800 174.800 174.060 0.740 RESID 27 (G): CA 46.100 46.100 45.046 1.054 RESID 28 (H): N 120.700 120.700 120.728 -0.028 RESID 28 (H): HA 4.350 4.350 4.419 -0.069 RESID 28 (H): C 171.100 171.100 174.165 -3.065 RESID 28 (H): CA 60.100 60.100 56.634 3.466 RESID 28 (H): CB 31.600 31.600 30.740 0.860 RESID 29 (K): N 113.200 113.200 124.293 -11.093 RESID 29 (K): HA 4.760 4.760 4.437 0.323 RESID 29 (K): C 175.500 175.500 175.515 -0.015 RESID 29 (K): CA 55.300 55.300 55.011 0.289 RESID 29 (K): CB 37.600 37.600 35.332 2.268 RESID 30 (S): N 110.400 110.400 114.395 -3.995 RESID 30 (S): HA 4.930 4.930 4.591 0.339 RESID 30 (S): C 174.900 174.900 172.026 2.874 RESID 30 (S): CA 58.900 58.900 57.187 1.713 RESID 30 (S): CB 67.500 67.500 64.726 2.774 RESID 31 (C): N 121.000 121.000 118.731 2.269 RESID 31 (C): HA 5.410 5.410 5.174 0.236 RESID 31 (C): C 177.500 177.500 176.806 0.694 RESID 31 (C): CA 59.100 59.100 55.995 3.105 RESID 31 (C): CB 31.900 31.900 30.046 1.854 RESID 32 (K): N 122.800 122.800 122.282 0.518 RESID 32 (K): HA 3.890 3.890 4.042 -0.152 RESID 32 (K): C 176.900 176.900 178.190 -1.290 RESID 32 (K): CA 59.100 59.100 59.060 0.040 RESID 32 (K): CB 32.500 32.500 31.602 0.898 RESID 33 (A): N 122.100 122.100 121.394 0.706 RESID 33 (A): HA 4.130 4.130 4.104 0.026 RESID 33 (A): C 181.500 181.500 179.570 1.930 RESID 33 (A): CA 55.900 55.900 54.815 1.085 RESID 33 (A): CB 18.100 18.100 17.832 0.268 RESID 34 (C): N 120.200 120.200 117.828 2.372 RESID 34 (C): HA 3.970 3.970 4.269 -0.299 RESID 34 (C): C 179.700 179.700 177.439 2.261 RESID 34 (C): CA 66.200 66.200 63.623 2.577 RESID 34 (C): CB 29.000 29.000 25.769 3.231 RESID 35 (I): N 118.100 118.100 120.380 -2.280 RESID 35 (I): HA 4.460 4.460 4.095 0.365 RESID 35 (I): C 175.900 175.900 177.270 -1.370 RESID 35 (I): CA 60.200 60.200 63.645 -3.445 RESID 35 (I): CB 36.500 36.500 38.289 -1.789 RESID 36 (N): N 122.900 122.900 117.945 4.955 RESID 36 (N): HA 4.390 4.390 4.420 -0.030 RESID 36 (N): C 178.400 178.400 177.713 0.687 RESID 36 (N): CA 56.200 56.200 56.098 0.102 RESID 36 (N): CB 37.500 37.500 37.956 -0.457 RESID 37 (Q): N 117.600 117.600 119.022 -1.422 RESID 37 (Q): HA 4.120 4.120 4.143 -0.023 RESID 37 (Q): C 178.900 178.900 178.591 0.309 RESID 37 (Q): CA 58.600 58.600 58.438 0.162 RESID 37 (Q): CB 28.500 28.500 29.046 -0.546 RESID 38 (H): N 121.500 121.500 120.576 0.924 RESID 38 (H): HA 4.390 4.390 4.289 0.101 RESID 38 (H): C 177.900 177.900 176.751 1.149 RESID 38 (H): CA 60.200 60.200 59.254 0.946 RESID 38 (H): CB 32.200 32.200 29.979 2.221 RESID 39 (L): N 116.100 116.100 119.086 -2.986 RESID 39 (L): HA 4.680 4.680 4.573 0.107 RESID 39 (L): C 177.700 177.700 178.258 -0.558 RESID 39 (L): CA 55.400 55.400 56.272 -0.872 RESID 39 (L): CB 41.100 41.100 41.917 -0.817 RESID 40 (M): N 117.400 117.400 117.426 -0.026 RESID 40 (M): HA 4.200 4.200 4.336 -0.136 RESID 40 (M): C 177.500 177.500 176.673 0.827 RESID 40 (M): CA 58.400 58.400 56.681 1.719 RESID 40 (M): CB 32.200 32.200 32.001 0.199 RESID 41 (N): N 111.600 111.600 117.543 -5.943 RESID 41 (N): HA 4.960 4.960 4.826 0.134 RESID 41 (N): C 173.300 173.300 175.280 -1.980 RESID 41 (N): CA 53.000 53.000 53.767 -0.767 RESID 41 (N): CB 41.400 41.400 40.134 1.266 RESID 42 (N): N 117.800 117.800 118.702 -0.902 RESID 42 (N): HA 4.790 4.790 4.865 -0.075 RESID 42 (N): C 173.200 173.200 172.896 0.304 RESID 42 (N): CA 52.400 52.400 51.883 0.518 RESID 42 (N): CB 41.900 41.900 41.536 0.364 RESID 43 (K): N 115.400 115.400 121.443 -6.043 RESID 43 (K): HA 4.490 4.490 4.572 -0.082 RESID 43 (K): C 175.300 175.300 174.095 1.205 RESID 43 (K): CA 55.000 55.000 55.566 -0.565 RESID 43 (K): CB 34.000 34.000 33.120 0.880 RESID 44 (D): N 118.100 118.100 122.467 -4.367 RESID 44 (D): HA 4.870 4.870 4.941 -0.071 RESID 44 (D): C 174.000 174.000 173.868 0.132 RESID 44 (D): CA 51.700 51.700 53.156 -1.456 RESID 44 (D): CB 42.900 42.900 45.057 -2.157 RESID 45 (C): N 120.300 120.300 120.389 -0.089 RESID 45 (C): HA 3.630 3.630 4.148 -0.518 RESID 45 (C): C 177.100 177.100 175.046 2.054 RESID 45 (C): CA 60.600 60.600 58.331 2.269 RESID 45 (C): CB 31.800 31.800 26.172 5.628 RESID 46 (F): N 125.400 125.400 117.193 8.207 RESID 46 (F): HA 3.920 3.920 3.577 0.343 RESID 46 (F): C 175.600 175.600 175.753 -0.153 RESID 46 (F): CA 58.500 58.500 60.819 -2.319 RESID 46 (F): CB 39.400 39.400 36.731 2.669 RESID 47 (F): N 119.400 119.400 118.199 1.201 RESID 47 (F): HA 4.490 4.490 4.263 0.227 RESID 47 (F): C 177.100 177.100 177.162 -0.062 RESID 47 (F): CA 59.400 59.400 61.164 -1.764 RESID 47 (F): CB 39.300 39.300 38.471 0.828 RESID 48 (C): N 117.300 117.300 113.590 3.710 RESID 48 (C): HA 5.090 5.090 4.721 0.369 RESID 48 (C): C 175.600 175.600 174.592 1.008 RESID 48 (C): CA 58.100 58.100 58.240 -0.140 RESID 48 (C): CB 32.700 32.700 27.855 4.845 RESID 49 (K): N 117.100 117.100 117.624 -0.524 RESID 49 (K): HA 4.140 4.140 3.959 0.181 RESID 49 (K): C 174.900 174.900 175.636 -0.736 RESID 49 (K): CA 58.100 58.100 56.619 1.481 RESID 49 (K): CB 28.900 28.900 29.997 -1.097 RESID 50 (T): N 118.400 118.400 116.976 1.424 RESID 50 (T): HA 4.380 4.380 4.205 0.175 RESID 50 (T): C 174.900 174.900 174.897 0.003 RESID 50 (T): CA 63.700 63.700 63.420 0.280 RESID 50 (T): CB 68.800 68.800 69.028 -0.228 RESID 51 (T): N 126.000 126.000 123.523 2.477 RESID 51 (T): HA 4.090 4.090 4.296 -0.206 RESID 51 (T): C 174.300 174.300 174.631 -0.331 RESID 51 (T): CA 65.200 65.200 63.712 1.488 RESID 51 (T): CB 68.900 68.900 69.144 -0.244 RESID 52 (I): N 129.100 129.100 127.403 1.697 RESID 52 (I): HA 4.240 4.240 3.842 0.398 RESID 52 (I): C 176.200 176.200 175.420 0.780 RESID 52 (I): CA 61.700 61.700 61.366 0.334 RESID 52 (I): CB 38.900 38.900 36.574 2.326 RESID 53 (V): N 128.900 128.900 126.007 2.893 RESID 53 (V): HA 4.110 4.110 4.238 -0.128 RESID 53 (V): C 176.400 176.400 176.301 0.099 RESID 53 (V): CA 63.900 63.900 63.363 0.537 RESID 53 (V): CB 32.500 32.500 32.840 -0.340 RESID 54 (S): N 113.100 113.100 113.114 -0.014 RESID 54 (S): HA 4.650 4.650 4.744 -0.094 RESID 54 (S): C 171.200 171.200 172.360 -1.160 RESID 54 (S): CA 57.600 57.600 57.894 -0.294 RESID 54 (S): CB 65.200 65.200 65.663 -0.463 RESID 55 (V): N 121.200 121.200 124.400 -3.200 RESID 55 (V): HA 4.790 4.790 4.756 0.034 RESID 55 (V): C 175.600 175.600 175.266 0.334 RESID 55 (V): CA 61.900 61.900 61.397 0.503 RESID 55 (V): CB 34.000 34.000 33.918 0.082 RESID 56 (E): N 126.900 126.900 127.450 -0.550 RESID 56 (E): HA 4.840 4.840 4.532 0.308 RESID 56 (E): C 175.900 175.900 175.625 0.275 RESID 56 (E): CA 53.800 53.800 55.160 -1.360 RESID 56 (E): CB 32.500 32.500 32.003 0.497 RESID 57 (D): N 121.900 121.900 123.008 -1.108 RESID 57 (D): HA 4.850 4.850 4.634 0.216 RESID 57 (D): C 175.700 175.700 175.613 0.087 RESID 57 (D): CA 55.300 55.300 54.004 1.296 RESID 57 (D): CB 41.300 41.300 40.838 0.462 RESID 58 (W): N 123.400 123.400 127.949 -4.549 RESID 58 (W): HA 4.640 4.640 4.676 -0.036 RESID 58 (W): C 174.300 174.300 174.798 -0.498 RESID 58 (W): CA 57.200 57.200 57.063 0.137 RESID 58 (W): CB 31.400 31.400 30.392 1.008 RESID 59 (E): N 125.300 125.300 127.139 -1.839 RESID 59 (E): HA 4.110 4.110 4.418 -0.308 RESID 59 (E): C 174.200 174.200 175.408 -1.208 RESID 59 (E): CA 55.000 55.000 54.500 0.500 RESID 59 (E): CB 31.600 31.600 31.882 -0.282 RESID 60 (K): N 122.700 122.700 123.384 -0.684 RESID 60 (K): HA 3.710 3.710 3.910 -0.200 RESID 60 (K): C 176.000 176.000 176.088 -0.088 RESID 60 (K): CA 56.700 56.700 56.074 0.626 RESID 60 (K): CB 32.800 32.800 32.856 -0.056 N HA C CA CB H RESID 3 (M): -2.158 -0.155 ----- 1.618 1.133 ----- RESID 4 (P): ----- 0.218 -0.025 -0.553 0.302 ----- RESID 5 (T): 2.023 -0.183 0.122 1.188 0.958 ----- RESID 6 (S): -4.880 -0.040 0.936 0.445 1.136 ----- RESID 7 (E): -0.986 -0.031 0.831 1.361 0.669 ----- RESID 8 (E): -1.562 0.146 1.060 -0.433 1.421 ----- RESID 9 (D): 0.404 -0.072 -1.020 0.127 0.178 ----- RESID 10 (L): 0.694 -0.397 -0.948 0.722 1.066 ----- RESID 11 (C): 1.956 -0.266 ----- 0.093 5.146 ----- RESID 12 (P): ----- 0.206 -1.269 -1.073 -0.132 ----- RESID 13 (I): 4.555 -0.073 0.143 -0.465 -2.720 ----- RESID 14 (C): -0.335 0.074 0.311 -1.984 2.598 ----- RESID 15 (Y): 5.026 0.186 -1.306 0.457 0.710 ----- RESID 16 (A): 0.283 0.290 -0.353 -0.289 1.452 ----- RESID 17 (H): 0.235 0.212 ----- -0.682 0.407 ----- RESID 18 (P): ----- 0.242 0.190 -0.398 -0.221 ----- RESID 19 (I): 1.519 -0.741 0.427 1.967 0.347 ----- RESID 20 (S): -1.253 -0.189 -1.458 0.466 -1.262 ----- RESID 21 (A): 4.302 0.197 -0.453 -0.339 0.090 ----- RESID 22 (V): -1.862 0.305 0.308 -0.877 -0.174 ----- RESID 23 (F): 0.258 0.344 1.352 -2.958 0.670 ----- RESID 24 (Q): -3.246 0.172 ----- -0.635 -3.466 ----- RESID 25 (P): ----- 0.171 3.402 1.335 4.188 ----- RESID 26 (C): -1.489 -0.223 0.924 2.859 1.524 ----- RESID 27 (G): 2.394 ----- 0.740 1.054 ----- ----- RESID 28 (H): -0.028 -0.069 -3.065 3.466 0.860 ----- RESID 29 (K): -11.093 0.323 -0.015 0.289 2.268 ----- RESID 30 (S): -3.995 0.339 2.874 1.713 2.774 ----- RESID 31 (C): 2.269 0.236 0.694 3.105 1.854 ----- RESID 32 (K): 0.518 -0.152 -1.290 0.040 0.898 ----- RESID 33 (A): 0.706 0.026 1.930 1.085 0.268 ----- RESID 34 (C): 2.372 -0.299 2.261 2.577 3.231 ----- RESID 35 (I): -2.280 0.365 -1.370 -3.445 -1.789 ----- RESID 36 (N): 4.955 -0.030 0.687 0.102 -0.457 ----- RESID 37 (Q): -1.422 -0.023 0.309 0.162 -0.546 ----- RESID 38 (H): 0.924 0.101 1.149 0.946 2.221 ----- RESID 39 (L): -2.986 0.107 -0.558 -0.872 -0.817 ----- RESID 40 (M): -0.026 -0.136 0.827 1.719 0.199 ----- RESID 41 (N): -5.943 0.134 -1.980 -0.767 1.266 ----- RESID 42 (N): -0.902 -0.075 0.304 0.518 0.364 ----- RESID 43 (K): -6.043 -0.082 1.205 -0.565 0.880 ----- RESID 44 (D): -4.367 -0.071 0.132 -1.456 -2.157 ----- RESID 45 (C): -0.089 -0.518 2.054 2.269 5.628 ----- RESID 46 (F): 8.207 0.343 -0.153 -2.319 2.669 ----- RESID 47 (F): 1.201 0.227 -0.062 -1.764 0.828 ----- RESID 48 (C): 3.710 0.369 1.008 -0.140 4.845 ----- RESID 49 (K): -0.524 0.181 -0.736 1.481 -1.097 ----- RESID 50 (T): 1.424 0.175 0.003 0.280 -0.228 ----- RESID 51 (T): 2.477 -0.206 -0.331 1.488 -0.244 ----- RESID 52 (I): 1.697 0.398 0.780 0.334 2.326 ----- RESID 53 (V): 2.893 -0.128 0.099 0.537 -0.340 ----- RESID 54 (S): -0.014 -0.094 -1.160 -0.294 -0.463 ----- RESID 55 (V): -3.200 0.034 0.334 0.503 0.082 ----- RESID 56 (E): -0.550 0.308 0.275 -1.360 0.497 ----- RESID 57 (D): -1.108 0.216 0.087 1.296 0.462 ----- RESID 58 (W): -4.549 -0.036 -0.498 0.137 1.008 ----- RESID 59 (E): -1.839 -0.308 -1.208 0.500 -0.282 ----- RESID 60 (K): -0.684 -0.200 -0.088 0.626 -0.056 ----- DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 54 Average Difference: 0.230 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 59 Average Difference: -0.030 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 55 Average Difference: -0.155 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 59 Average Difference: -0.261 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.863 ppm Count: 58 Average Difference: -0.739 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.573 0.117 RESID 2 (H): C 174.600 174.600 174.791 -0.191 RESID 2 (H): CA 56.100 56.100 57.507 -1.407 RESID 2 (H): CB 30.400 30.400 30.154 0.246 RESID 3 (M): N 123.800 123.800 120.205 3.595 RESID 3 (M): HA 4.780 4.780 4.819 -0.039 RESID 3 (M): CA 53.100 53.100 52.800 0.300 RESID 3 (M): CB 32.100 32.100 34.565 -2.465 RESID 4 (P): HA 4.500 4.500 4.631 -0.131 RESID 4 (P): C 177.000 177.000 176.656 0.344 RESID 4 (P): CA 63.200 63.200 62.747 0.453 RESID 4 (P): CB 32.100 32.100 32.222 -0.123 RESID 5 (T): N 114.500 114.500 114.530 -0.030 RESID 5 (T): HA 4.380 4.380 4.371 0.009 RESID 5 (T): C 174.600 174.600 174.574 0.026 RESID 5 (T): CA 61.600 61.600 61.710 -0.110 RESID 5 (T): CB 69.900 69.900 69.733 0.167 RESID 6 (S): N 118.200 118.200 117.844 0.356 RESID 6 (S): HA 4.500 4.500 4.452 0.048 RESID 6 (S): C 174.900 174.900 173.067 1.833 RESID 6 (S): CA 58.300 58.300 58.767 -0.467 RESID 6 (S): CB 63.900 63.900 63.771 0.129 RESID 7 (E): N 123.100 123.100 122.463 0.637 RESID 7 (E): HA 4.250 4.250 4.069 0.181 RESID 7 (E): C 176.900 176.900 174.872 2.028 RESID 7 (E): CA 57.400 57.400 57.407 -0.007 RESID 7 (E): CB 30.000 30.000 29.799 0.201 RESID 8 (E): N 120.200 120.200 119.853 0.347 RESID 8 (E): HA 4.250 4.250 4.445 -0.195 RESID 8 (E): C 176.100 176.100 175.380 0.720 RESID 8 (E): CA 57.200 57.200 55.487 1.713 RESID 8 (E): CB 30.200 30.200 31.583 -1.383 RESID 9 (D): N 120.300 120.300 119.258 1.042 RESID 9 (D): HA 4.690 4.690 4.395 0.295 RESID 9 (D): C 175.300 175.300 174.670 0.630 RESID 9 (D): CA 54.200 54.200 54.932 -0.732 RESID 9 (D): CB 41.300 41.300 39.997 1.303 RESID 10 (L): N 120.800 120.800 118.757 2.043 RESID 10 (L): HA 4.250 4.250 4.264 -0.014 RESID 10 (L): C 175.900 175.900 177.480 -1.580 RESID 10 (L): CA 54.400 54.400 54.792 -0.392 RESID 10 (L): CB 44.300 44.300 42.611 1.689 RESID 11 (C): N 123.900 123.900 125.249 -1.349 RESID 11 (C): HA 4.180 4.180 4.530 -0.350 RESID 11 (C): CA 57.300 57.300 56.633 0.667 RESID 11 (C): CB 32.100 32.100 27.054 5.046 RESID 12 (P): HA 4.060 4.060 4.106 -0.046 RESID 12 (P): C 174.900 174.900 176.179 -1.279 RESID 12 (P): CA 63.000 63.000 65.405 -2.405 RESID 12 (P): CB 31.300 31.300 31.456 -0.156 RESID 13 (I): N 121.300 121.300 117.851 3.449 RESID 13 (I): HA 3.930 3.930 3.916 0.014 RESID 13 (I): C 176.800 176.800 177.547 -0.747 RESID 13 (I): CA 62.200 62.200 63.477 -1.278 RESID 13 (I): CB 35.500 35.500 37.603 -2.103 RESID 14 (C): N 116.200 116.200 117.307 -1.107 RESID 14 (C): HA 4.690 4.690 4.378 0.312 RESID 14 (C): C 175.700 175.700 176.705 -1.005 RESID 14 (C): CA 58.000 58.000 61.369 -3.369 RESID 14 (C): CB 32.700 32.700 28.326 4.374 RESID 15 (Y): N 121.700 121.700 115.019 6.681 RESID 15 (Y): HA 4.180 4.180 4.050 0.130 RESID 15 (Y): C 175.300 175.300 176.009 -0.709 RESID 15 (Y): CA 60.500 60.500 60.683 -0.183 RESID 15 (Y): CB 36.400 36.400 36.036 0.364 RESID 16 (A): N 120.300 120.300 121.056 -0.756 RESID 16 (A): HA 4.640 4.640 4.398 0.242 RESID 16 (A): C 176.100 176.100 176.407 -0.307 RESID 16 (A): CA 52.500 52.500 52.061 0.439 RESID 16 (A): CB 21.000 21.000 20.037 0.963 RESID 17 (H): N 116.700 116.700 115.171 1.529 RESID 17 (H): HA 5.220 5.220 5.040 0.180 RESID 17 (H): CA 52.700 52.700 53.711 -1.011 RESID 17 (H): CB 32.000 32.000 32.495 -0.495 RESID 18 (P): HA 4.830 4.830 4.731 0.099 RESID 18 (P): C 176.800 176.800 176.220 0.580 RESID 18 (P): CA 62.300 62.300 62.551 -0.251 RESID 18 (P): CB 32.400 32.400 33.340 -0.940 RESID 19 (I): N 120.800 120.800 117.643 3.157 RESID 19 (I): HA 3.270 3.270 4.138 -0.868 RESID 19 (I): C 176.200 176.200 175.773 0.427 RESID 19 (I): CA 64.100 64.100 61.643 2.457 RESID 19 (I): CB 38.200 38.200 38.805 -0.605 RESID 20 (S): N 117.000 117.000 117.301 -0.301 RESID 20 (S): HA 5.180 5.180 4.809 0.371 RESID 20 (S): C 172.600 172.600 173.732 -1.132 RESID 20 (S): CA 58.100 58.100 58.289 -0.189 RESID 20 (S): CB 64.300 64.300 65.684 -1.384 RESID 21 (A): N 128.100 128.100 123.325 4.775 RESID 21 (A): HA 5.540 5.540 4.957 0.583 RESID 21 (A): C 174.000 174.000 174.269 -0.269 RESID 21 (A): CA 51.300 51.300 51.407 -0.108 RESID 21 (A): CB 22.900 22.900 22.438 0.463 RESID 22 (V): N 118.400 118.400 119.971 -1.571 RESID 22 (V): HA 4.680 4.680 4.193 0.487 RESID 22 (V): C 173.600 173.600 173.455 0.145 RESID 22 (V): CA 58.700 58.700 59.203 -0.503 RESID 22 (V): CB 35.000 35.000 35.206 -0.206 RESID 23 (F): N 128.300 128.300 127.047 1.253 RESID 23 (F): HA 5.390 5.390 4.805 0.585 RESID 23 (F): C 176.300 176.300 174.781 1.519 RESID 23 (F): CA 52.900 52.900 55.697 -2.797 RESID 23 (F): CB 38.600 38.600 37.707 0.893 RESID 24 (Q): N 120.600 120.600 123.560 -2.960 RESID 24 (Q): HA 5.050 5.050 4.833 0.217 RESID 24 (Q): CA 52.400 52.400 53.623 -1.223 RESID 24 (Q): CB 28.500 28.500 29.849 -1.349 RESID 25 (P): HA 4.900 4.900 4.606 0.294 RESID 25 (P): C 178.800 178.800 176.175 2.625 RESID 25 (P): CA 64.300 64.300 62.983 1.317 RESID 25 (P): CB 35.300 35.300 31.243 4.057 RESID 26 (C): N 121.300 121.300 118.054 3.246 RESID 26 (C): HA 4.410 4.410 4.310 0.100 RESID 26 (C): C 176.400 176.400 175.947 0.453 RESID 26 (C): CA 61.900 61.900 60.275 1.625 RESID 26 (C): CB 31.400 31.400 28.003 3.397 RESID 27 (G): N 111.600 111.600 106.570 5.030 RESID 27 (G): C 174.800 174.800 172.969 1.831 RESID 27 (G): CA 46.100 46.100 44.674 1.426 RESID 28 (H): N 120.700 120.700 121.596 -0.896 RESID 28 (H): HA 4.350 4.350 4.338 0.012 RESID 28 (H): C 171.100 171.100 173.870 -2.770 RESID 28 (H): CA 60.100 60.100 56.504 3.596 RESID 28 (H): CB 31.600 31.600 30.711 0.889 RESID 29 (K): N 113.200 113.200 121.290 -8.090 RESID 29 (K): HA 4.760 4.760 4.320 0.440 RESID 29 (K): C 175.500 175.500 174.741 0.759 RESID 29 (K): CA 55.300 55.300 54.394 0.906 RESID 29 (K): CB 37.600 37.600 36.457 1.143 RESID 30 (S): N 110.400 110.400 114.493 -4.093 RESID 30 (S): HA 4.930 4.930 4.654 0.276 RESID 30 (S): C 174.900 174.900 172.205 2.695 RESID 30 (S): CA 58.900 58.900 56.870 2.030 RESID 30 (S): CB 67.500 67.500 65.288 2.212 RESID 31 (C): N 121.000 121.000 118.280 2.720 RESID 31 (C): HA 5.410 5.410 4.764 0.646 RESID 31 (C): C 177.500 177.500 176.696 0.804 RESID 31 (C): CA 59.100 59.100 57.976 1.124 RESID 31 (C): CB 31.900 31.900 29.099 2.801 RESID 32 (K): N 122.800 122.800 122.183 0.617 RESID 32 (K): HA 3.890 3.890 4.013 -0.123 RESID 32 (K): C 176.900 176.900 178.792 -1.892 RESID 32 (K): CA 59.100 59.100 59.663 -0.563 RESID 32 (K): CB 32.500 32.500 32.362 0.138 RESID 33 (A): N 122.100 122.100 121.027 1.073 RESID 33 (A): HA 4.130 4.130 4.232 -0.102 RESID 33 (A): C 181.500 181.500 179.573 1.927 RESID 33 (A): CA 55.900 55.900 54.596 1.304 RESID 33 (A): CB 18.100 18.100 17.957 0.143 RESID 34 (C): N 120.200 120.200 117.544 2.656 RESID 34 (C): HA 3.970 3.970 4.435 -0.465 RESID 34 (C): C 179.700 179.700 177.482 2.218 RESID 34 (C): CA 66.200 66.200 63.040 3.160 RESID 34 (C): CB 29.000 29.000 26.163 2.837 RESID 35 (I): N 118.100 118.100 120.929 -2.829 RESID 35 (I): HA 4.460 4.460 4.136 0.324 RESID 35 (I): C 175.900 175.900 177.047 -1.147 RESID 35 (I): CA 60.200 60.200 63.123 -2.923 RESID 35 (I): CB 36.500 36.500 38.458 -1.958 RESID 36 (N): N 122.900 122.900 118.658 4.242 RESID 36 (N): HA 4.390 4.390 4.382 0.008 RESID 36 (N): C 178.400 178.400 177.662 0.738 RESID 36 (N): CA 56.200 56.200 56.335 -0.135 RESID 36 (N): CB 37.500 37.500 38.366 -0.866 RESID 37 (Q): N 117.600 117.600 118.742 -1.142 RESID 37 (Q): HA 4.120 4.120 4.031 0.089 RESID 37 (Q): C 178.900 178.900 178.779 0.121 RESID 37 (Q): CA 58.600 58.600 58.933 -0.333 RESID 37 (Q): CB 28.500 28.500 28.916 -0.416 RESID 38 (H): N 121.500 121.500 120.264 1.236 RESID 38 (H): HA 4.390 4.390 4.272 0.118 RESID 38 (H): C 177.900 177.900 177.052 0.848 RESID 38 (H): CA 60.200 60.200 59.089 1.111 RESID 38 (H): CB 32.200 32.200 29.821 2.379 RESID 39 (L): N 116.100 116.100 118.900 -2.800 RESID 39 (L): HA 4.680 4.680 4.422 0.258 RESID 39 (L): C 177.700 177.700 178.300 -0.600 RESID 39 (L): CA 55.400 55.400 56.481 -1.081 RESID 39 (L): CB 41.100 41.100 41.840 -0.740 RESID 40 (M): N 117.400 117.400 116.866 0.534 RESID 40 (M): HA 4.200 4.200 4.326 -0.126 RESID 40 (M): C 177.500 177.500 176.816 0.684 RESID 40 (M): CA 58.400 58.400 56.413 1.987 RESID 40 (M): CB 32.200 32.200 31.967 0.233 RESID 41 (N): N 111.600 111.600 117.052 -5.452 RESID 41 (N): HA 4.960 4.960 4.771 0.189 RESID 41 (N): C 173.300 173.300 175.457 -2.157 RESID 41 (N): CA 53.000 53.000 53.653 -0.653 RESID 41 (N): CB 41.400 41.400 40.746 0.654 RESID 42 (N): N 117.800 117.800 118.852 -1.052 RESID 42 (N): HA 4.790 4.790 4.901 -0.111 RESID 42 (N): C 173.200 173.200 173.300 -0.100 RESID 42 (N): CA 52.400 52.400 51.904 0.496 RESID 42 (N): CB 41.900 41.900 42.091 -0.191 RESID 43 (K): N 115.400 115.400 120.298 -4.898 RESID 43 (K): HA 4.490 4.490 4.594 -0.104 RESID 43 (K): C 175.300 175.300 174.991 0.309 RESID 43 (K): CA 55.000 55.000 55.458 -0.458 RESID 43 (K): CB 34.000 34.000 33.572 0.428 RESID 44 (D): N 118.100 118.100 120.201 -2.101 RESID 44 (D): HA 4.870 4.870 4.762 0.108 RESID 44 (D): C 174.000 174.000 175.410 -1.410 RESID 44 (D): CA 51.700 51.700 54.519 -2.819 RESID 44 (D): CB 42.900 42.900 43.322 -0.422 RESID 45 (C): N 120.300 120.300 122.504 -2.204 RESID 45 (C): HA 3.630 3.630 4.391 -0.761 RESID 45 (C): C 177.100 177.100 175.611 1.489 RESID 45 (C): CA 60.600 60.600 56.994 3.606 RESID 45 (C): CB 31.800 31.800 24.555 7.245 RESID 46 (F): N 125.400 125.400 121.278 4.122 RESID 46 (F): HA 3.920 3.920 3.604 0.316 RESID 46 (F): C 175.600 175.600 175.741 -0.141 RESID 46 (F): CA 58.500 58.500 61.485 -2.985 RESID 46 (F): CB 39.400 39.400 36.238 3.162 RESID 47 (F): N 119.400 119.400 119.207 0.193 RESID 47 (F): HA 4.490 4.490 4.352 0.138 RESID 47 (F): C 177.100 177.100 177.789 -0.689 RESID 47 (F): CA 59.400 59.400 60.288 -0.888 RESID 47 (F): CB 39.300 39.300 38.702 0.598 RESID 48 (C): N 117.300 117.300 114.299 3.001 RESID 48 (C): HA 5.090 5.090 4.659 0.431 RESID 48 (C): C 175.600 175.600 175.504 0.096 RESID 48 (C): CA 58.100 58.100 58.392 -0.292 RESID 48 (C): CB 32.700 32.700 28.435 4.265 RESID 49 (K): N 117.100 117.100 119.709 -2.609 RESID 49 (K): HA 4.140 4.140 3.930 0.210 RESID 49 (K): C 174.900 174.900 175.459 -0.559 RESID 49 (K): CA 58.100 58.100 57.476 0.624 RESID 49 (K): CB 28.900 28.900 31.135 -2.235 RESID 50 (T): N 118.400 118.400 117.961 0.439 RESID 50 (T): HA 4.380 4.380 4.188 0.192 RESID 50 (T): C 174.900 174.900 174.889 0.011 RESID 50 (T): CA 63.700 63.700 64.385 -0.685 RESID 50 (T): CB 68.800 68.800 68.999 -0.199 RESID 51 (T): N 126.000 126.000 122.575 3.425 RESID 51 (T): HA 4.090 4.090 4.271 -0.181 RESID 51 (T): C 174.300 174.300 174.877 -0.577 RESID 51 (T): CA 65.200 65.200 64.128 1.072 RESID 51 (T): CB 68.900 68.900 68.971 -0.071 RESID 52 (I): N 129.100 129.100 127.873 1.227 RESID 52 (I): HA 4.240 4.240 3.906 0.334 RESID 52 (I): C 176.200 176.200 176.378 -0.178 RESID 52 (I): CA 61.700 61.700 61.845 -0.145 RESID 52 (I): CB 38.900 38.900 38.015 0.885 RESID 53 (V): N 128.900 128.900 127.517 1.383 RESID 53 (V): HA 4.110 4.110 3.990 0.120 RESID 53 (V): C 176.400 176.400 176.184 0.216 RESID 53 (V): CA 63.900 63.900 64.548 -0.648 RESID 53 (V): CB 32.500 32.500 32.441 0.060 RESID 54 (S): N 113.100 113.100 114.428 -1.328 RESID 54 (S): HA 4.650 4.650 4.672 -0.022 RESID 54 (S): C 171.200 171.200 172.257 -1.057 RESID 54 (S): CA 57.600 57.600 57.888 -0.288 RESID 54 (S): CB 65.200 65.200 65.076 0.124 RESID 55 (V): N 121.200 121.200 126.654 -5.454 RESID 55 (V): HA 4.790 4.790 4.781 0.009 RESID 55 (V): C 175.600 175.600 176.202 -0.602 RESID 55 (V): CA 61.900 61.900 61.812 0.088 RESID 55 (V): CB 34.000 34.000 32.233 1.767 RESID 56 (E): N 126.900 126.900 128.299 -1.399 RESID 56 (E): HA 4.840 4.840 4.657 0.183 RESID 56 (E): C 175.900 175.900 175.745 0.155 RESID 56 (E): CA 53.800 53.800 54.408 -0.608 RESID 56 (E): CB 32.500 32.500 31.982 0.518 RESID 57 (D): N 121.900 121.900 118.119 3.781 RESID 57 (D): HA 4.850 4.850 4.663 0.187 RESID 57 (D): C 175.700 175.700 175.356 0.344 RESID 57 (D): CA 55.300 55.300 53.589 1.711 RESID 57 (D): CB 41.300 41.300 41.411 -0.111 RESID 58 (W): N 123.400 123.400 123.782 -0.382 RESID 58 (W): HA 4.640 4.640 4.839 -0.199 RESID 58 (W): C 174.300 174.300 174.182 0.118 RESID 58 (W): CA 57.200 57.200 56.961 0.239 RESID 58 (W): CB 31.400 31.400 31.912 -0.512 RESID 59 (E): N 125.300 125.300 128.219 -2.919 RESID 59 (E): HA 4.110 4.110 4.197 -0.087 RESID 59 (E): C 174.200 174.200 175.185 -0.985 RESID 59 (E): CA 55.000 55.000 54.148 0.852 RESID 59 (E): CB 31.600 31.600 31.500 0.100 RESID 60 (K): N 122.700 122.700 123.385 -0.685 RESID 60 (K): HA 3.710 3.710 3.593 0.117 RESID 60 (K): C 176.000 176.000 176.176 -0.176 RESID 60 (K): CA 56.700 56.700 55.922 0.778 RESID 60 (K): CB 32.800 32.800 32.432 0.368 N HA C CA CB H RESID 3 (M): 3.595 -0.039 ----- 0.300 -2.465 ----- RESID 4 (P): ----- -0.131 0.344 0.453 -0.123 ----- RESID 5 (T): -0.030 0.009 0.026 -0.110 0.167 ----- RESID 6 (S): 0.356 0.048 1.833 -0.467 0.129 ----- RESID 7 (E): 0.637 0.181 2.028 -0.007 0.201 ----- RESID 8 (E): 0.347 -0.195 0.720 1.713 -1.383 ----- RESID 9 (D): 1.042 0.295 0.630 -0.732 1.303 ----- RESID 10 (L): 2.043 -0.014 -1.580 -0.392 1.689 ----- RESID 11 (C): -1.349 -0.350 ----- 0.667 5.046 ----- RESID 12 (P): ----- -0.046 -1.279 -2.405 -0.156 ----- RESID 13 (I): 3.449 0.014 -0.747 -1.278 -2.103 ----- RESID 14 (C): -1.107 0.312 -1.005 -3.369 4.374 ----- RESID 15 (Y): 6.681 0.130 -0.709 -0.183 0.364 ----- RESID 16 (A): -0.756 0.242 -0.307 0.439 0.963 ----- RESID 17 (H): 1.529 0.180 ----- -1.011 -0.495 ----- RESID 18 (P): ----- 0.099 0.580 -0.251 -0.940 ----- RESID 19 (I): 3.157 -0.868 0.427 2.457 -0.605 ----- RESID 20 (S): -0.301 0.371 -1.132 -0.189 -1.384 ----- RESID 21 (A): 4.775 0.583 -0.269 -0.108 0.463 ----- RESID 22 (V): -1.571 0.487 0.145 -0.503 -0.206 ----- RESID 23 (F): 1.253 0.585 1.519 -2.797 0.893 ----- RESID 24 (Q): -2.960 0.217 ----- -1.223 -1.349 ----- RESID 25 (P): ----- 0.294 2.625 1.317 4.057 ----- RESID 26 (C): 3.246 0.100 0.453 1.625 3.397 ----- RESID 27 (G): 5.030 ----- 1.831 1.426 ----- ----- RESID 28 (H): -0.896 0.012 -2.770 3.596 0.889 ----- RESID 29 (K): -8.090 0.440 0.759 0.906 1.143 ----- RESID 30 (S): -4.093 0.276 2.695 2.030 2.212 ----- RESID 31 (C): 2.720 0.646 0.804 1.124 2.801 ----- RESID 32 (K): 0.617 -0.123 -1.892 -0.563 0.138 ----- RESID 33 (A): 1.073 -0.102 1.927 1.304 0.143 ----- RESID 34 (C): 2.656 -0.465 2.218 3.160 2.837 ----- RESID 35 (I): -2.829 0.324 -1.147 -2.923 -1.958 ----- RESID 36 (N): 4.242 0.008 0.738 -0.135 -0.866 ----- RESID 37 (Q): -1.142 0.089 0.121 -0.333 -0.416 ----- RESID 38 (H): 1.236 0.118 0.848 1.111 2.379 ----- RESID 39 (L): -2.800 0.258 -0.600 -1.081 -0.740 ----- RESID 40 (M): 0.534 -0.126 0.684 1.987 0.233 ----- RESID 41 (N): -5.452 0.189 -2.157 -0.653 0.654 ----- RESID 42 (N): -1.052 -0.111 -0.100 0.496 -0.191 ----- RESID 43 (K): -4.898 -0.104 0.309 -0.458 0.428 ----- RESID 44 (D): -2.101 0.108 -1.410 -2.819 -0.422 ----- RESID 45 (C): -2.204 -0.761 1.489 3.606 7.245 ----- RESID 46 (F): 4.122 0.316 -0.141 -2.985 3.162 ----- RESID 47 (F): 0.193 0.138 -0.689 -0.888 0.598 ----- RESID 48 (C): 3.001 0.431 0.096 -0.292 4.265 ----- RESID 49 (K): -2.609 0.210 -0.559 0.624 -2.235 ----- RESID 50 (T): 0.439 0.192 0.011 -0.685 -0.199 ----- RESID 51 (T): 3.425 -0.181 -0.577 1.072 -0.071 ----- RESID 52 (I): 1.227 0.334 -0.178 -0.145 0.885 ----- RESID 53 (V): 1.383 0.120 0.216 -0.648 0.060 ----- RESID 54 (S): -1.328 -0.022 -1.057 -0.288 0.124 ----- RESID 55 (V): -5.454 0.009 -0.602 0.088 1.767 ----- RESID 56 (E): -1.399 0.183 0.155 -0.608 0.518 ----- RESID 57 (D): 3.781 0.187 0.344 1.711 -0.111 ----- RESID 58 (W): -0.382 -0.199 0.118 0.239 -0.512 ----- RESID 59 (E): -2.919 -0.087 -0.985 0.852 0.100 ----- RESID 60 (K): -0.685 0.117 -0.176 0.778 0.368 ----- DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 54 Average Difference: -0.174 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 59 Average Difference: -0.084 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 55 Average Difference: -0.081 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 59 Average Difference: -0.053 +/- 1.517 ppm DATA CS_STAT_INFO CB RMS: 1.959 ppm Count: 58 Average Difference: -0.643 +/- 1.866 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.757 -0.067 RESID 2 (H): C 174.600 174.600 174.112 0.488 RESID 2 (H): CA 56.100 56.100 55.787 0.313 RESID 2 (H): CB 30.400 30.400 30.316 0.084 RESID 3 (M): N 123.800 123.800 123.604 0.196 RESID 3 (M): HA 4.780 4.780 4.632 0.148 RESID 3 (M): CA 53.100 53.100 53.747 -0.647 RESID 3 (M): CB 32.100 32.100 33.614 -1.514 RESID 4 (P): HA 4.500 4.500 4.548 -0.048 RESID 4 (P): C 177.000 177.000 176.323 0.677 RESID 4 (P): CA 63.200 63.200 63.042 0.158 RESID 4 (P): CB 32.100 32.100 30.564 1.536 RESID 5 (T): N 114.500 114.500 122.209 -7.709 RESID 5 (T): HA 4.380 4.380 4.450 -0.070 RESID 5 (T): C 174.600 174.600 173.952 0.648 RESID 5 (T): CA 61.600 61.600 62.206 -0.607 RESID 5 (T): CB 69.900 69.900 68.367 1.533 RESID 6 (S): N 118.200 118.200 121.676 -3.476 RESID 6 (S): HA 4.500 4.500 4.449 0.051 RESID 6 (S): C 174.900 174.900 173.988 0.912 RESID 6 (S): CA 58.300 58.300 59.117 -0.817 RESID 6 (S): CB 63.900 63.900 63.149 0.751 RESID 7 (E): N 123.100 123.100 123.711 -0.611 RESID 7 (E): HA 4.250 4.250 4.528 -0.278 RESID 7 (E): C 176.900 176.900 174.617 2.283 RESID 7 (E): CA 57.400 57.400 56.470 0.930 RESID 7 (E): CB 30.000 30.000 31.372 -1.372 RESID 8 (E): N 120.200 120.200 121.239 -1.039 RESID 8 (E): HA 4.250 4.250 4.344 -0.094 RESID 8 (E): C 176.100 176.100 176.493 -0.393 RESID 8 (E): CA 57.200 57.200 55.784 1.416 RESID 8 (E): CB 30.200 30.200 30.423 -0.223 RESID 9 (D): N 120.300 120.300 122.948 -2.648 RESID 9 (D): HA 4.690 4.690 4.574 0.116 RESID 9 (D): C 175.300 175.300 175.351 -0.051 RESID 9 (D): CA 54.200 54.200 54.888 -0.688 RESID 9 (D): CB 41.300 41.300 39.381 1.919 RESID 10 (L): N 120.800 120.800 120.944 -0.144 RESID 10 (L): HA 4.250 4.250 4.317 -0.067 RESID 10 (L): C 175.900 175.900 176.829 -0.929 RESID 10 (L): CA 54.400 54.400 54.162 0.238 RESID 10 (L): CB 44.300 44.300 43.054 1.246 RESID 11 (C): N 123.900 123.900 123.693 0.207 RESID 11 (C): HA 4.180 4.180 4.441 -0.261 RESID 11 (C): CA 57.300 57.300 57.142 0.158 RESID 11 (C): CB 32.100 32.100 27.233 4.867 RESID 12 (P): HA 4.060 4.060 3.881 0.179 RESID 12 (P): C 174.900 174.900 175.964 -1.064 RESID 12 (P): CA 63.000 63.000 64.910 -1.910 RESID 12 (P): CB 31.300 31.300 31.382 -0.082 RESID 13 (I): N 121.300 121.300 115.763 5.537 RESID 13 (I): HA 3.930 3.930 4.026 -0.096 RESID 13 (I): C 176.800 176.800 176.824 -0.024 RESID 13 (I): CA 62.200 62.200 62.491 -0.291 RESID 13 (I): CB 35.500 35.500 38.054 -2.554 RESID 14 (C): N 116.200 116.200 116.473 -0.273 RESID 14 (C): HA 4.690 4.690 4.459 0.231 RESID 14 (C): C 175.700 175.700 176.541 -0.841 RESID 14 (C): CA 58.000 58.000 60.618 -2.618 RESID 14 (C): CB 32.700 32.700 28.131 4.569 RESID 15 (Y): N 121.700 121.700 115.647 6.053 RESID 15 (Y): HA 4.180 4.180 4.046 0.134 RESID 15 (Y): C 175.300 175.300 176.104 -0.804 RESID 15 (Y): CA 60.500 60.500 60.233 0.267 RESID 15 (Y): CB 36.400 36.400 36.102 0.298 RESID 16 (A): N 120.300 120.300 121.712 -1.412 RESID 16 (A): HA 4.640 4.640 4.002 0.638 RESID 16 (A): C 176.100 176.100 177.229 -1.129 RESID 16 (A): CA 52.500 52.500 53.674 -1.174 RESID 16 (A): CB 21.000 21.000 19.250 1.750 RESID 17 (H): N 116.700 116.700 114.348 2.352 RESID 17 (H): HA 5.220 5.220 4.918 0.302 RESID 17 (H): CA 52.700 52.700 52.826 -0.126 RESID 17 (H): CB 32.000 32.000 32.216 -0.216 RESID 18 (P): HA 4.830 4.830 4.569 0.261 RESID 18 (P): C 176.800 176.800 176.270 0.530 RESID 18 (P): CA 62.300 62.300 62.598 -0.298 RESID 18 (P): CB 32.400 32.400 33.035 -0.635 RESID 19 (I): N 120.800 120.800 118.753 2.047 RESID 19 (I): HA 3.270 3.270 3.996 -0.726 RESID 19 (I): C 176.200 176.200 175.998 0.202 RESID 19 (I): CA 64.100 64.100 61.873 2.227 RESID 19 (I): CB 38.200 38.200 38.616 -0.416 RESID 20 (S): N 117.000 117.000 118.098 -1.098 RESID 20 (S): HA 5.180 5.180 4.916 0.264 RESID 20 (S): C 172.600 172.600 173.524 -0.924 RESID 20 (S): CA 58.100 58.100 58.730 -0.630 RESID 20 (S): CB 64.300 64.300 66.697 -2.397 RESID 21 (A): N 128.100 128.100 123.972 4.128 RESID 21 (A): HA 5.540 5.540 5.222 0.318 RESID 21 (A): C 174.000 174.000 174.302 -0.302 RESID 21 (A): CA 51.300 51.300 50.986 0.314 RESID 21 (A): CB 22.900 22.900 22.560 0.340 RESID 22 (V): N 118.400 118.400 120.449 -2.049 RESID 22 (V): HA 4.680 4.680 4.125 0.555 RESID 22 (V): C 173.600 173.600 173.922 -0.322 RESID 22 (V): CA 58.700 58.700 59.284 -0.584 RESID 22 (V): CB 35.000 35.000 34.826 0.174 RESID 23 (F): N 128.300 128.300 127.043 1.257 RESID 23 (F): HA 5.390 5.390 4.761 0.629 RESID 23 (F): C 176.300 176.300 174.652 1.648 RESID 23 (F): CA 52.900 52.900 55.287 -2.387 RESID 23 (F): CB 38.600 38.600 36.831 1.769 RESID 24 (Q): N 120.600 120.600 124.446 -3.846 RESID 24 (Q): HA 5.050 5.050 4.792 0.258 RESID 24 (Q): CA 52.400 52.400 53.236 -0.835 RESID 24 (Q): CB 28.500 28.500 31.034 -2.534 RESID 25 (P): HA 4.900 4.900 4.701 0.199 RESID 25 (P): C 178.800 178.800 176.121 2.679 RESID 25 (P): CA 64.300 64.300 62.931 1.369 RESID 25 (P): CB 35.300 35.300 31.483 3.817 RESID 26 (C): N 121.300 121.300 118.257 3.043 RESID 26 (C): HA 4.410 4.410 4.285 0.125 RESID 26 (C): C 176.400 176.400 176.177 0.223 RESID 26 (C): CA 61.900 61.900 60.497 1.403 RESID 26 (C): CB 31.400 31.400 27.797 3.603 RESID 27 (G): N 111.600 111.600 106.821 4.779 RESID 27 (G): C 174.800 174.800 173.065 1.735 RESID 27 (G): CA 46.100 46.100 44.681 1.419 RESID 28 (H): N 120.700 120.700 121.848 -1.148 RESID 28 (H): HA 4.350 4.350 4.245 0.105 RESID 28 (H): C 171.100 171.100 173.848 -2.748 RESID 28 (H): CA 60.100 60.100 56.543 3.557 RESID 28 (H): CB 31.600 31.600 30.582 1.018 RESID 29 (K): N 113.200 113.200 122.024 -8.824 RESID 29 (K): HA 4.760 4.760 4.188 0.572 RESID 29 (K): C 175.500 175.500 174.394 1.106 RESID 29 (K): CA 55.300 55.300 54.398 0.902 RESID 29 (K): CB 37.600 37.600 36.102 1.498 RESID 30 (S): N 110.400 110.400 113.310 -2.910 RESID 30 (S): HA 4.930 4.930 4.548 0.382 RESID 30 (S): C 174.900 174.900 172.120 2.780 RESID 30 (S): CA 58.900 58.900 57.104 1.796 RESID 30 (S): CB 67.500 67.500 64.432 3.068 RESID 31 (C): N 121.000 121.000 120.849 0.151 RESID 31 (C): HA 5.410 5.410 4.799 0.611 RESID 31 (C): C 177.500 177.500 176.325 1.175 RESID 31 (C): CA 59.100 59.100 58.042 1.058 RESID 31 (C): CB 31.900 31.900 28.984 2.916 RESID 32 (K): N 122.800 122.800 123.688 -0.888 RESID 32 (K): HA 3.890 3.890 4.034 -0.144 RESID 32 (K): C 176.900 176.900 178.191 -1.291 RESID 32 (K): CA 59.100 59.100 59.703 -0.603 RESID 32 (K): CB 32.500 32.500 32.370 0.130 RESID 33 (A): N 122.100 122.100 121.421 0.679 RESID 33 (A): HA 4.130 4.130 4.146 -0.016 RESID 33 (A): C 181.500 181.500 179.774 1.726 RESID 33 (A): CA 55.900 55.900 54.829 1.071 RESID 33 (A): CB 18.100 18.100 17.914 0.186 RESID 34 (C): N 120.200 120.200 117.849 2.351 RESID 34 (C): HA 3.970 3.970 4.284 -0.314 RESID 34 (C): C 179.700 179.700 177.090 2.610 RESID 34 (C): CA 66.200 66.200 63.608 2.592 RESID 34 (C): CB 29.000 29.000 26.241 2.760 RESID 35 (I): N 118.100 118.100 120.769 -2.669 RESID 35 (I): HA 4.460 4.460 4.155 0.305 RESID 35 (I): C 175.900 175.900 177.165 -1.265 RESID 35 (I): CA 60.200 60.200 63.148 -2.948 RESID 35 (I): CB 36.500 36.500 38.386 -1.886 RESID 36 (N): N 122.900 122.900 118.528 4.372 RESID 36 (N): HA 4.390 4.390 4.350 0.040 RESID 36 (N): C 178.400 178.400 177.693 0.707 RESID 36 (N): CA 56.200 56.200 56.734 -0.534 RESID 36 (N): CB 37.500 37.500 38.564 -1.064 RESID 37 (Q): N 117.600 117.600 118.202 -0.602 RESID 37 (Q): HA 4.120 4.120 4.114 0.006 RESID 37 (Q): C 178.900 178.900 178.206 0.694 RESID 37 (Q): CA 58.600 58.600 58.284 0.316 RESID 37 (Q): CB 28.500 28.500 28.699 -0.199 RESID 38 (H): N 121.500 121.500 119.078 2.422 RESID 38 (H): HA 4.390 4.390 4.295 0.095 RESID 38 (H): C 177.900 177.900 176.823 1.077 RESID 38 (H): CA 60.200 60.200 59.081 1.119 RESID 38 (H): CB 32.200 32.200 30.107 2.093 RESID 39 (L): N 116.100 116.100 117.836 -1.736 RESID 39 (L): HA 4.680 4.680 4.430 0.250 RESID 39 (L): C 177.700 177.700 177.363 0.337 RESID 39 (L): CA 55.400 55.400 56.155 -0.755 RESID 39 (L): CB 41.100 41.100 41.983 -0.883 RESID 40 (M): N 117.400 117.400 114.032 3.368 RESID 40 (M): HA 4.200 4.200 4.267 -0.067 RESID 40 (M): C 177.500 177.500 176.946 0.554 RESID 40 (M): CA 58.400 58.400 56.726 1.674 RESID 40 (M): CB 32.200 32.200 31.957 0.243 RESID 41 (N): N 111.600 111.600 116.836 -5.236 RESID 41 (N): HA 4.960 4.960 4.776 0.184 RESID 41 (N): C 173.300 173.300 174.323 -1.023 RESID 41 (N): CA 53.000 53.000 53.493 -0.493 RESID 41 (N): CB 41.400 41.400 40.953 0.447 RESID 42 (N): N 117.800 117.800 119.906 -2.106 RESID 42 (N): HA 4.790 4.790 4.868 -0.078 RESID 42 (N): C 173.200 173.200 174.393 -1.193 RESID 42 (N): CA 52.400 52.400 52.113 0.287 RESID 42 (N): CB 41.900 41.900 40.474 1.426 RESID 43 (K): N 115.400 115.400 120.017 -4.617 RESID 43 (K): HA 4.490 4.490 4.523 -0.033 RESID 43 (K): C 175.300 175.300 175.455 -0.155 RESID 43 (K): CA 55.000 55.000 55.189 -0.189 RESID 43 (K): CB 34.000 34.000 32.570 1.430 RESID 44 (D): N 118.100 118.100 120.259 -2.159 RESID 44 (D): HA 4.870 4.870 4.829 0.041 RESID 44 (D): C 174.000 174.000 175.896 -1.896 RESID 44 (D): CA 51.700 51.700 53.923 -2.223 RESID 44 (D): CB 42.900 42.900 43.325 -0.425 RESID 45 (C): N 120.300 120.300 122.180 -1.880 RESID 45 (C): HA 3.630 3.630 4.279 -0.649 RESID 45 (C): C 177.100 177.100 175.063 2.037 RESID 45 (C): CA 60.600 60.600 56.949 3.651 RESID 45 (C): CB 31.800 31.800 24.686 7.114 RESID 46 (F): N 125.400 125.400 120.054 5.346 RESID 46 (F): HA 3.920 3.920 3.568 0.352 RESID 46 (F): C 175.600 175.600 175.715 -0.115 RESID 46 (F): CA 58.500 58.500 61.553 -3.053 RESID 46 (F): CB 39.400 39.400 36.391 3.009 RESID 47 (F): N 119.400 119.400 119.054 0.346 RESID 47 (F): HA 4.490 4.490 4.307 0.183 RESID 47 (F): C 177.100 177.100 177.746 -0.646 RESID 47 (F): CA 59.400 59.400 60.557 -1.157 RESID 47 (F): CB 39.300 39.300 38.736 0.564 RESID 48 (C): N 117.300 117.300 113.273 4.027 RESID 48 (C): HA 5.090 5.090 4.632 0.458 RESID 48 (C): C 175.600 175.600 174.991 0.609 RESID 48 (C): CA 58.100 58.100 58.516 -0.416 RESID 48 (C): CB 32.700 32.700 28.307 4.393 RESID 49 (K): N 117.100 117.100 117.713 -0.613 RESID 49 (K): HA 4.140 4.140 3.824 0.316 RESID 49 (K): C 174.900 174.900 175.698 -0.798 RESID 49 (K): CA 58.100 58.100 57.047 1.052 RESID 49 (K): CB 28.900 28.900 30.426 -1.526 RESID 50 (T): N 118.400 118.400 116.724 1.676 RESID 50 (T): HA 4.380 4.380 4.250 0.130 RESID 50 (T): C 174.900 174.900 175.092 -0.192 RESID 50 (T): CA 63.700 63.700 63.787 -0.087 RESID 50 (T): CB 68.800 68.800 69.279 -0.479 RESID 51 (T): N 126.000 126.000 122.834 3.166 RESID 51 (T): HA 4.090 4.090 4.251 -0.161 RESID 51 (T): C 174.300 174.300 174.742 -0.442 RESID 51 (T): CA 65.200 65.200 63.760 1.440 RESID 51 (T): CB 68.900 68.900 68.787 0.113 RESID 52 (I): N 129.100 129.100 128.518 0.582 RESID 52 (I): HA 4.240 4.240 3.843 0.397 RESID 52 (I): C 176.200 176.200 176.485 -0.285 RESID 52 (I): CA 61.700 61.700 62.365 -0.665 RESID 52 (I): CB 38.900 38.900 38.094 0.806 RESID 53 (V): N 128.900 128.900 129.359 -0.459 RESID 53 (V): HA 4.110 4.110 3.984 0.126 RESID 53 (V): C 176.400 176.400 176.114 0.286 RESID 53 (V): CA 63.900 63.900 64.701 -0.801 RESID 53 (V): CB 32.500 32.500 32.361 0.139 RESID 54 (S): N 113.100 113.100 114.505 -1.405 RESID 54 (S): HA 4.650 4.650 4.630 0.020 RESID 54 (S): C 171.200 171.200 173.014 -1.814 RESID 54 (S): CA 57.600 57.600 57.992 -0.392 RESID 54 (S): CB 65.200 65.200 66.088 -0.888 RESID 55 (V): N 121.200 121.200 124.446 -3.246 RESID 55 (V): HA 4.790 4.790 4.654 0.136 RESID 55 (V): C 175.600 175.600 176.086 -0.486 RESID 55 (V): CA 61.900 61.900 62.314 -0.414 RESID 55 (V): CB 34.000 34.000 31.828 2.172 RESID 56 (E): N 126.900 126.900 129.273 -2.373 RESID 56 (E): HA 4.840 4.840 4.548 0.292 RESID 56 (E): C 175.900 175.900 175.041 0.859 RESID 56 (E): CA 53.800 53.800 54.278 -0.478 RESID 56 (E): CB 32.500 32.500 33.565 -1.065 RESID 57 (D): N 121.900 121.900 127.347 -5.447 RESID 57 (D): HA 4.850 4.850 4.552 0.298 RESID 57 (D): C 175.700 175.700 175.437 0.263 RESID 57 (D): CA 55.300 55.300 54.620 0.680 RESID 57 (D): CB 41.300 41.300 40.670 0.629 RESID 58 (W): N 123.400 123.400 128.902 -5.502 RESID 58 (W): HA 4.640 4.640 4.572 0.068 RESID 58 (W): C 174.300 174.300 174.565 -0.265 RESID 58 (W): CA 57.200 57.200 57.848 -0.648 RESID 58 (W): CB 31.400 31.400 30.403 0.997 RESID 59 (E): N 125.300 125.300 126.321 -1.021 RESID 59 (E): HA 4.110 4.110 4.195 -0.085 RESID 59 (E): C 174.200 174.200 175.893 -1.693 RESID 59 (E): CA 55.000 55.000 53.908 1.092 RESID 59 (E): CB 31.600 31.600 32.926 -1.326 RESID 60 (K): N 122.700 122.700 122.475 0.225 RESID 60 (K): HA 3.710 3.710 3.679 0.031 RESID 60 (K): C 176.000 176.000 177.454 -1.454 RESID 60 (K): CA 56.700 56.700 56.636 0.064 RESID 60 (K): CB 32.800 32.800 32.551 0.249 N HA C CA CB H RESID 3 (M): 0.196 0.148 ----- -0.647 -1.514 ----- RESID 4 (P): ----- -0.048 0.677 0.158 1.536 ----- RESID 5 (T): -7.709 -0.070 0.648 -0.607 1.533 ----- RESID 6 (S): -3.476 0.051 0.912 -0.817 0.751 ----- RESID 7 (E): -0.611 -0.278 2.283 0.930 -1.372 ----- RESID 8 (E): -1.039 -0.094 -0.393 1.416 -0.223 ----- RESID 9 (D): -2.648 0.116 -0.051 -0.688 1.919 ----- RESID 10 (L): -0.144 -0.067 -0.929 0.238 1.246 ----- RESID 11 (C): 0.207 -0.261 ----- 0.158 4.867 ----- RESID 12 (P): ----- 0.179 -1.064 -1.910 -0.082 ----- RESID 13 (I): 5.537 -0.096 -0.024 -0.291 -2.554 ----- RESID 14 (C): -0.273 0.231 -0.841 -2.618 4.569 ----- RESID 15 (Y): 6.053 0.134 -0.804 0.267 0.298 ----- RESID 16 (A): -1.412 0.638 -1.129 -1.174 1.750 ----- RESID 17 (H): 2.352 0.302 ----- -0.126 -0.216 ----- RESID 18 (P): ----- 0.261 0.530 -0.298 -0.635 ----- RESID 19 (I): 2.047 -0.726 0.202 2.227 -0.416 ----- RESID 20 (S): -1.098 0.264 -0.924 -0.630 -2.397 ----- RESID 21 (A): 4.128 0.318 -0.302 0.314 0.340 ----- RESID 22 (V): -2.049 0.555 -0.322 -0.584 0.174 ----- RESID 23 (F): 1.257 0.629 1.648 -2.387 1.769 ----- RESID 24 (Q): -3.846 0.258 ----- -0.835 -2.534 ----- RESID 25 (P): ----- 0.199 2.679 1.369 3.817 ----- RESID 26 (C): 3.043 0.125 0.223 1.403 3.603 ----- RESID 27 (G): 4.779 ----- 1.735 1.419 ----- ----- RESID 28 (H): -1.148 0.105 -2.748 3.557 1.018 ----- RESID 29 (K): -8.824 0.572 1.106 0.902 1.498 ----- RESID 30 (S): -2.910 0.382 2.780 1.796 3.068 ----- RESID 31 (C): 0.151 0.611 1.175 1.058 2.916 ----- RESID 32 (K): -0.888 -0.144 -1.291 -0.603 0.130 ----- RESID 33 (A): 0.679 -0.016 1.726 1.071 0.186 ----- RESID 34 (C): 2.351 -0.314 2.610 2.592 2.760 ----- RESID 35 (I): -2.669 0.305 -1.265 -2.948 -1.886 ----- RESID 36 (N): 4.372 0.040 0.707 -0.534 -1.064 ----- RESID 37 (Q): -0.602 0.006 0.694 0.316 -0.199 ----- RESID 38 (H): 2.422 0.095 1.077 1.119 2.093 ----- RESID 39 (L): -1.736 0.250 0.337 -0.755 -0.883 ----- RESID 40 (M): 3.368 -0.067 0.554 1.674 0.243 ----- RESID 41 (N): -5.236 0.184 -1.023 -0.493 0.447 ----- RESID 42 (N): -2.106 -0.078 -1.193 0.287 1.426 ----- RESID 43 (K): -4.617 -0.033 -0.155 -0.189 1.430 ----- RESID 44 (D): -2.159 0.041 -1.896 -2.223 -0.425 ----- RESID 45 (C): -1.880 -0.649 2.037 3.651 7.114 ----- RESID 46 (F): 5.346 0.352 -0.115 -3.053 3.009 ----- RESID 47 (F): 0.346 0.183 -0.646 -1.157 0.564 ----- RESID 48 (C): 4.027 0.458 0.609 -0.416 4.393 ----- RESID 49 (K): -0.613 0.316 -0.798 1.052 -1.526 ----- RESID 50 (T): 1.676 0.130 -0.192 -0.087 -0.479 ----- RESID 51 (T): 3.166 -0.161 -0.442 1.440 0.113 ----- RESID 52 (I): 0.582 0.397 -0.285 -0.665 0.806 ----- RESID 53 (V): -0.459 0.126 0.286 -0.801 0.139 ----- RESID 54 (S): -1.405 0.020 -1.814 -0.392 -0.888 ----- RESID 55 (V): -3.246 0.136 -0.486 -0.414 2.172 ----- RESID 56 (E): -2.373 0.292 0.859 -0.478 -1.065 ----- RESID 57 (D): -5.447 0.298 0.263 0.680 0.629 ----- RESID 58 (W): -5.502 0.068 -0.265 -0.648 0.997 ----- RESID 59 (E): -1.021 -0.085 -1.693 1.092 -1.326 ----- RESID 60 (K): 0.225 0.031 -1.454 0.064 0.249 ----- DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 54 Average Difference: 0.386 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 59 Average Difference: -0.110 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 55 Average Difference: -0.078 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 59 Average Difference: -0.053 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 2.069 ppm Count: 58 Average Difference: -0.758 +/- 1.942 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.909 -0.219 RESID 2 (H): C 174.600 174.600 174.487 0.113 RESID 2 (H): CA 56.100 56.100 56.208 -0.108 RESID 2 (H): CB 30.400 30.400 29.207 1.193 RESID 3 (M): N 123.800 123.800 121.940 1.860 RESID 3 (M): HA 4.780 4.780 4.737 0.043 RESID 3 (M): CA 53.100 53.100 53.019 0.081 RESID 3 (M): CB 32.100 32.100 33.030 -0.930 RESID 4 (P): HA 4.500 4.500 4.467 0.033 RESID 4 (P): C 177.000 177.000 176.832 0.168 RESID 4 (P): CA 63.200 63.200 62.706 0.494 RESID 4 (P): CB 32.100 32.100 32.234 -0.134 RESID 5 (T): N 114.500 114.500 120.383 -5.883 RESID 5 (T): HA 4.380 4.380 4.295 0.085 RESID 5 (T): C 174.600 174.600 174.166 0.434 RESID 5 (T): CA 61.600 61.600 61.899 -0.299 RESID 5 (T): CB 69.900 69.900 68.613 1.287 RESID 6 (S): N 118.200 118.200 123.250 -5.050 RESID 6 (S): HA 4.500 4.500 4.549 -0.049 RESID 6 (S): C 174.900 174.900 174.294 0.606 RESID 6 (S): CA 58.300 58.300 58.066 0.234 RESID 6 (S): CB 63.900 63.900 63.601 0.299 RESID 7 (E): N 123.100 123.100 128.610 -5.510 RESID 7 (E): HA 4.250 4.250 4.350 -0.100 RESID 7 (E): C 176.900 176.900 176.155 0.745 RESID 7 (E): CA 57.400 57.400 56.809 0.591 RESID 7 (E): CB 30.000 30.000 28.511 1.489 RESID 8 (E): N 120.200 120.200 122.436 -2.236 RESID 8 (E): HA 4.250 4.250 4.585 -0.335 RESID 8 (E): C 176.100 176.100 176.046 0.054 RESID 8 (E): CA 57.200 57.200 55.016 2.184 RESID 8 (E): CB 30.200 30.200 31.567 -1.367 RESID 9 (D): N 120.300 120.300 122.726 -2.426 RESID 9 (D): HA 4.690 4.690 4.711 -0.021 RESID 9 (D): C 175.300 175.300 174.550 0.750 RESID 9 (D): CA 54.200 54.200 54.240 -0.041 RESID 9 (D): CB 41.300 41.300 39.481 1.819 RESID 10 (L): N 120.800 120.800 120.081 0.719 RESID 10 (L): HA 4.250 4.250 4.423 -0.173 RESID 10 (L): C 175.900 175.900 176.388 -0.488 RESID 10 (L): CA 54.400 54.400 53.637 0.763 RESID 10 (L): CB 44.300 44.300 42.764 1.536 RESID 11 (C): N 123.900 123.900 124.933 -1.033 RESID 11 (C): HA 4.180 4.180 4.434 -0.254 RESID 11 (C): CA 57.300 57.300 57.113 0.187 RESID 11 (C): CB 32.100 32.100 27.498 4.602 RESID 12 (P): HA 4.060 4.060 4.344 -0.284 RESID 12 (P): C 174.900 174.900 176.921 -2.021 RESID 12 (P): CA 63.000 63.000 65.031 -2.031 RESID 12 (P): CB 31.300 31.300 31.571 -0.271 RESID 13 (I): N 121.300 121.300 117.446 3.854 RESID 13 (I): HA 3.930 3.930 4.048 -0.118 RESID 13 (I): C 176.800 176.800 177.487 -0.687 RESID 13 (I): CA 62.200 62.200 63.482 -1.282 RESID 13 (I): CB 35.500 35.500 38.373 -2.873 RESID 14 (C): N 116.200 116.200 116.309 -0.109 RESID 14 (C): HA 4.690 4.690 4.599 0.091 RESID 14 (C): C 175.700 175.700 176.284 -0.584 RESID 14 (C): CA 58.000 58.000 60.191 -2.191 RESID 14 (C): CB 32.700 32.700 29.350 3.350 RESID 15 (Y): N 121.700 121.700 118.399 3.301 RESID 15 (Y): HA 4.180 4.180 4.104 0.076 RESID 15 (Y): C 175.300 175.300 175.371 -0.071 RESID 15 (Y): CA 60.500 60.500 60.492 0.008 RESID 15 (Y): CB 36.400 36.400 36.976 -0.576 RESID 16 (A): N 120.300 120.300 121.460 -1.160 RESID 16 (A): HA 4.640 4.640 4.192 0.448 RESID 16 (A): C 176.100 176.100 177.292 -1.192 RESID 16 (A): CA 52.500 52.500 53.528 -1.028 RESID 16 (A): CB 21.000 21.000 19.355 1.645 RESID 17 (H): N 116.700 116.700 116.737 -0.037 RESID 17 (H): HA 5.220 5.220 5.009 0.211 RESID 17 (H): CA 52.700 52.700 51.665 1.035 RESID 17 (H): CB 32.000 32.000 31.488 0.512 RESID 18 (P): HA 4.830 4.830 4.509 0.321 RESID 18 (P): C 176.800 176.800 176.361 0.439 RESID 18 (P): CA 62.300 62.300 62.485 -0.185 RESID 18 (P): CB 32.400 32.400 33.198 -0.798 RESID 19 (I): N 120.800 120.800 118.541 2.259 RESID 19 (I): HA 3.270 3.270 4.141 -0.871 RESID 19 (I): C 176.200 176.200 176.046 0.154 RESID 19 (I): CA 64.100 64.100 61.708 2.392 RESID 19 (I): CB 38.200 38.200 39.444 -1.244 RESID 20 (S): N 117.000 117.000 118.710 -1.710 RESID 20 (S): HA 5.180 5.180 4.838 0.342 RESID 20 (S): C 172.600 172.600 173.676 -1.076 RESID 20 (S): CA 58.100 58.100 58.708 -0.608 RESID 20 (S): CB 64.300 64.300 66.378 -2.078 RESID 21 (A): N 128.100 128.100 124.420 3.680 RESID 21 (A): HA 5.540 5.540 5.283 0.257 RESID 21 (A): C 174.000 174.000 174.431 -0.431 RESID 21 (A): CA 51.300 51.300 50.903 0.397 RESID 21 (A): CB 22.900 22.900 22.513 0.387 RESID 22 (V): N 118.400 118.400 121.353 -2.953 RESID 22 (V): HA 4.680 4.680 4.515 0.165 RESID 22 (V): C 173.600 173.600 173.804 -0.204 RESID 22 (V): CA 58.700 58.700 58.750 -0.050 RESID 22 (V): CB 35.000 35.000 34.868 0.132 RESID 23 (F): N 128.300 128.300 126.948 1.352 RESID 23 (F): HA 5.390 5.390 5.055 0.335 RESID 23 (F): C 176.300 176.300 175.280 1.020 RESID 23 (F): CA 52.900 52.900 54.540 -1.640 RESID 23 (F): CB 38.600 38.600 37.750 0.850 RESID 24 (Q): N 120.600 120.600 124.350 -3.750 RESID 24 (Q): HA 5.050 5.050 4.468 0.582 RESID 24 (Q): CA 52.400 52.400 55.305 -2.905 RESID 24 (Q): CB 28.500 28.500 28.991 -0.491 RESID 25 (P): HA 4.900 4.900 4.556 0.344 RESID 25 (P): C 178.800 178.800 176.382 2.418 RESID 25 (P): CA 64.300 64.300 63.435 0.865 RESID 25 (P): CB 35.300 35.300 31.517 3.783 RESID 26 (C): N 121.300 121.300 117.577 3.723 RESID 26 (C): HA 4.410 4.410 4.296 0.114 RESID 26 (C): C 176.400 176.400 176.162 0.238 RESID 26 (C): CA 61.900 61.900 60.338 1.562 RESID 26 (C): CB 31.400 31.400 27.740 3.660 RESID 27 (G): N 111.600 111.600 107.672 3.928 RESID 27 (G): C 174.800 174.800 174.023 0.777 RESID 27 (G): CA 46.100 46.100 44.664 1.436 RESID 28 (H): N 120.700 120.700 120.091 0.609 RESID 28 (H): HA 4.350 4.350 4.393 -0.043 RESID 28 (H): C 171.100 171.100 173.545 -2.445 RESID 28 (H): CA 60.100 60.100 56.688 3.412 RESID 28 (H): CB 31.600 31.600 31.176 0.424 RESID 29 (K): N 113.200 113.200 119.034 -5.834 RESID 29 (K): HA 4.760 4.760 4.500 0.260 RESID 29 (K): C 175.500 175.500 175.055 0.445 RESID 29 (K): CA 55.300 55.300 54.814 0.486 RESID 29 (K): CB 37.600 37.600 36.073 1.527 RESID 30 (S): N 110.400 110.400 116.746 -6.346 RESID 30 (S): HA 4.930 4.930 4.755 0.175 RESID 30 (S): C 174.900 174.900 172.467 2.433 RESID 30 (S): CA 58.900 58.900 56.634 2.266 RESID 30 (S): CB 67.500 67.500 65.770 1.730 RESID 31 (C): N 121.000 121.000 117.337 3.663 RESID 31 (C): HA 5.410 5.410 4.770 0.640 RESID 31 (C): C 177.500 177.500 176.639 0.861 RESID 31 (C): CA 59.100 59.100 57.653 1.447 RESID 31 (C): CB 31.900 31.900 29.235 2.665 RESID 32 (K): N 122.800 122.800 124.006 -1.206 RESID 32 (K): HA 3.890 3.890 3.962 -0.072 RESID 32 (K): C 176.900 176.900 178.102 -1.202 RESID 32 (K): CA 59.100 59.100 60.398 -1.298 RESID 32 (K): CB 32.500 32.500 32.359 0.141 RESID 33 (A): N 122.100 122.100 120.755 1.345 RESID 33 (A): HA 4.130 4.130 4.105 0.025 RESID 33 (A): C 181.500 181.500 179.587 1.913 RESID 33 (A): CA 55.900 55.900 54.957 0.943 RESID 33 (A): CB 18.100 18.100 17.895 0.205 RESID 34 (C): N 120.200 120.200 117.946 2.254 RESID 34 (C): HA 3.970 3.970 4.283 -0.313 RESID 34 (C): C 179.700 179.700 177.059 2.641 RESID 34 (C): CA 66.200 66.200 63.618 2.582 RESID 34 (C): CB 29.000 29.000 26.355 2.645 RESID 35 (I): N 118.100 118.100 120.211 -2.111 RESID 35 (I): HA 4.460 4.460 4.049 0.411 RESID 35 (I): C 175.900 175.900 177.345 -1.445 RESID 35 (I): CA 60.200 60.200 63.100 -2.900 RESID 35 (I): CB 36.500 36.500 38.277 -1.777 RESID 36 (N): N 122.900 122.900 119.150 3.750 RESID 36 (N): HA 4.390 4.390 4.475 -0.085 RESID 36 (N): C 178.400 178.400 177.780 0.620 RESID 36 (N): CA 56.200 56.200 56.464 -0.264 RESID 36 (N): CB 37.500 37.500 38.452 -0.952 RESID 37 (Q): N 117.600 117.600 117.131 0.469 RESID 37 (Q): HA 4.120 4.120 4.103 0.017 RESID 37 (Q): C 178.900 178.900 178.121 0.779 RESID 37 (Q): CA 58.600 58.600 58.253 0.347 RESID 37 (Q): CB 28.500 28.500 28.988 -0.488 RESID 38 (H): N 121.500 121.500 120.488 1.012 RESID 38 (H): HA 4.390 4.390 4.317 0.073 RESID 38 (H): C 177.900 177.900 176.782 1.118 RESID 38 (H): CA 60.200 60.200 59.346 0.854 RESID 38 (H): CB 32.200 32.200 30.057 2.143 RESID 39 (L): N 116.100 116.100 118.857 -2.757 RESID 39 (L): HA 4.680 4.680 4.482 0.198 RESID 39 (L): C 177.700 177.700 178.194 -0.494 RESID 39 (L): CA 55.400 55.400 56.376 -0.976 RESID 39 (L): CB 41.100 41.100 41.892 -0.792 RESID 40 (M): N 117.400 117.400 117.683 -0.283 RESID 40 (M): HA 4.200 4.200 4.253 -0.053 RESID 40 (M): C 177.500 177.500 177.305 0.195 RESID 40 (M): CA 58.400 58.400 57.914 0.486 RESID 40 (M): CB 32.200 32.200 32.754 -0.554 RESID 41 (N): N 111.600 111.600 116.460 -4.860 RESID 41 (N): HA 4.960 4.960 4.679 0.281 RESID 41 (N): C 173.300 173.300 175.659 -2.359 RESID 41 (N): CA 53.000 53.000 53.737 -0.737 RESID 41 (N): CB 41.400 41.400 40.153 1.247 RESID 42 (N): N 117.800 117.800 118.980 -1.180 RESID 42 (N): HA 4.790 4.790 4.708 0.082 RESID 42 (N): C 173.200 173.200 173.601 -0.401 RESID 42 (N): CA 52.400 52.400 51.863 0.537 RESID 42 (N): CB 41.900 41.900 40.718 1.182 RESID 43 (K): N 115.400 115.400 117.519 -2.119 RESID 43 (K): HA 4.490 4.490 4.512 -0.022 RESID 43 (K): C 175.300 175.300 174.833 0.467 RESID 43 (K): CA 55.000 55.000 55.555 -0.555 RESID 43 (K): CB 34.000 34.000 33.270 0.730 RESID 44 (D): N 118.100 118.100 121.562 -3.462 RESID 44 (D): HA 4.870 4.870 4.961 -0.091 RESID 44 (D): C 174.000 174.000 175.536 -1.536 RESID 44 (D): CA 51.700 51.700 54.169 -2.469 RESID 44 (D): CB 42.900 42.900 43.424 -0.524 RESID 45 (C): N 120.300 120.300 121.030 -0.730 RESID 45 (C): HA 3.630 3.630 4.424 -0.794 RESID 45 (C): C 177.100 177.100 175.158 1.942 RESID 45 (C): CA 60.600 60.600 57.849 2.751 RESID 45 (C): CB 31.800 31.800 24.490 7.310 RESID 46 (F): N 125.400 125.400 118.578 6.822 RESID 46 (F): HA 3.920 3.920 3.657 0.263 RESID 46 (F): C 175.600 175.600 176.089 -0.489 RESID 46 (F): CA 58.500 58.500 61.049 -2.549 RESID 46 (F): CB 39.400 39.400 36.684 2.716 RESID 47 (F): N 119.400 119.400 119.023 0.377 RESID 47 (F): HA 4.490 4.490 4.388 0.102 RESID 47 (F): C 177.100 177.100 177.826 -0.726 RESID 47 (F): CA 59.400 59.400 60.427 -1.027 RESID 47 (F): CB 39.300 39.300 38.788 0.512 RESID 48 (C): N 117.300 117.300 114.337 2.963 RESID 48 (C): HA 5.090 5.090 4.603 0.487 RESID 48 (C): C 175.600 175.600 175.255 0.345 RESID 48 (C): CA 58.100 58.100 58.447 -0.347 RESID 48 (C): CB 32.700 32.700 28.066 4.634 RESID 49 (K): N 117.100 117.100 120.504 -3.404 RESID 49 (K): HA 4.140 4.140 4.008 0.133 RESID 49 (K): C 174.900 174.900 175.453 -0.553 RESID 49 (K): CA 58.100 58.100 56.877 1.223 RESID 49 (K): CB 28.900 28.900 30.524 -1.624 RESID 50 (T): N 118.400 118.400 116.666 1.734 RESID 50 (T): HA 4.380 4.380 4.421 -0.041 RESID 50 (T): C 174.900 174.900 174.533 0.367 RESID 50 (T): CA 63.700 63.700 62.152 1.548 RESID 50 (T): CB 68.800 68.800 69.972 -1.172 RESID 51 (T): N 126.000 126.000 121.612 4.388 RESID 51 (T): HA 4.090 4.090 4.170 -0.080 RESID 51 (T): C 174.300 174.300 174.500 -0.200 RESID 51 (T): CA 65.200 65.200 63.383 1.817 RESID 51 (T): CB 68.900 68.900 68.801 0.099 RESID 52 (I): N 129.100 129.100 127.983 1.117 RESID 52 (I): HA 4.240 4.240 3.844 0.396 RESID 52 (I): C 176.200 176.200 175.675 0.525 RESID 52 (I): CA 61.700 61.700 62.740 -1.040 RESID 52 (I): CB 38.900 38.900 37.687 1.213 RESID 53 (V): N 128.900 128.900 127.601 1.299 RESID 53 (V): HA 4.110 4.110 4.079 0.031 RESID 53 (V): C 176.400 176.400 176.538 -0.138 RESID 53 (V): CA 63.900 63.900 64.123 -0.222 RESID 53 (V): CB 32.500 32.500 32.704 -0.204 RESID 54 (S): N 113.100 113.100 113.432 -0.332 RESID 54 (S): HA 4.650 4.650 4.687 -0.037 RESID 54 (S): C 171.200 171.200 172.172 -0.972 RESID 54 (S): CA 57.600 57.600 57.974 -0.374 RESID 54 (S): CB 65.200 65.200 65.397 -0.197 RESID 55 (V): N 121.200 121.200 125.365 -4.165 RESID 55 (V): HA 4.790 4.790 4.979 -0.189 RESID 55 (V): C 175.600 175.600 175.857 -0.257 RESID 55 (V): CA 61.900 61.900 61.075 0.825 RESID 55 (V): CB 34.000 34.000 33.248 0.752 RESID 56 (E): N 126.900 126.900 127.561 -0.661 RESID 56 (E): HA 4.840 4.840 4.829 0.011 RESID 56 (E): C 175.900 175.900 175.075 0.825 RESID 56 (E): CA 53.800 53.800 53.712 0.088 RESID 56 (E): CB 32.500 32.500 33.197 -0.697 RESID 57 (D): N 121.900 121.900 122.324 -0.424 RESID 57 (D): HA 4.850 4.850 4.907 -0.057 RESID 57 (D): C 175.700 175.700 175.782 -0.082 RESID 57 (D): CA 55.300 55.300 55.004 0.296 RESID 57 (D): CB 41.300 41.300 40.691 0.609 RESID 58 (W): N 123.400 123.400 128.366 -4.966 RESID 58 (W): HA 4.640 4.640 4.621 0.019 RESID 58 (W): C 174.300 174.300 174.854 -0.554 RESID 58 (W): CA 57.200 57.200 57.222 -0.022 RESID 58 (W): CB 31.400 31.400 30.115 1.285 RESID 59 (E): N 125.300 125.300 128.527 -3.227 RESID 59 (E): HA 4.110 4.110 4.315 -0.205 RESID 59 (E): C 174.200 174.200 175.414 -1.214 RESID 59 (E): CA 55.000 55.000 54.937 0.063 RESID 59 (E): CB 31.600 31.600 31.564 0.036 RESID 60 (K): N 122.700 122.700 126.219 -3.519 RESID 60 (K): HA 3.710 3.710 3.856 -0.146 RESID 60 (K): C 176.000 176.000 176.745 -0.745 RESID 60 (K): CA 56.700 56.700 55.634 1.066 RESID 60 (K): CB 32.800 32.800 32.206 0.594 N HA C CA CB H RESID 3 (M): 1.860 0.043 ----- 0.081 -0.930 ----- RESID 4 (P): ----- 0.033 0.168 0.494 -0.134 ----- RESID 5 (T): -5.883 0.085 0.434 -0.299 1.287 ----- RESID 6 (S): -5.050 -0.049 0.606 0.234 0.299 ----- RESID 7 (E): -5.510 -0.100 0.745 0.591 1.489 ----- RESID 8 (E): -2.236 -0.335 0.054 2.184 -1.367 ----- RESID 9 (D): -2.426 -0.021 0.750 -0.041 1.819 ----- RESID 10 (L): 0.719 -0.173 -0.488 0.763 1.536 ----- RESID 11 (C): -1.033 -0.254 ----- 0.187 4.602 ----- RESID 12 (P): ----- -0.284 -2.021 -2.031 -0.271 ----- RESID 13 (I): 3.854 -0.118 -0.687 -1.282 -2.873 ----- RESID 14 (C): -0.109 0.091 -0.584 -2.191 3.350 ----- RESID 15 (Y): 3.301 0.076 -0.071 0.008 -0.576 ----- RESID 16 (A): -1.160 0.448 -1.192 -1.028 1.645 ----- RESID 17 (H): -0.037 0.211 ----- 1.035 0.512 ----- RESID 18 (P): ----- 0.321 0.439 -0.185 -0.798 ----- RESID 19 (I): 2.259 -0.871 0.154 2.392 -1.244 ----- RESID 20 (S): -1.710 0.342 -1.076 -0.608 -2.078 ----- RESID 21 (A): 3.680 0.257 -0.431 0.397 0.387 ----- RESID 22 (V): -2.953 0.165 -0.204 -0.050 0.132 ----- RESID 23 (F): 1.352 0.335 1.020 -1.640 0.850 ----- RESID 24 (Q): -3.750 0.582 ----- -2.905 -0.491 ----- RESID 25 (P): ----- 0.344 2.418 0.865 3.783 ----- RESID 26 (C): 3.723 0.114 0.238 1.562 3.660 ----- RESID 27 (G): 3.928 ----- 0.777 1.436 ----- ----- RESID 28 (H): 0.609 -0.043 -2.445 3.412 0.424 ----- RESID 29 (K): -5.834 0.260 0.445 0.486 1.527 ----- RESID 30 (S): -6.346 0.175 2.433 2.266 1.730 ----- RESID 31 (C): 3.663 0.640 0.861 1.447 2.665 ----- RESID 32 (K): -1.206 -0.072 -1.202 -1.298 0.141 ----- RESID 33 (A): 1.345 0.025 1.913 0.943 0.205 ----- RESID 34 (C): 2.254 -0.313 2.641 2.582 2.645 ----- RESID 35 (I): -2.111 0.411 -1.445 -2.900 -1.777 ----- RESID 36 (N): 3.750 -0.085 0.620 -0.264 -0.952 ----- RESID 37 (Q): 0.469 0.017 0.779 0.347 -0.488 ----- RESID 38 (H): 1.012 0.073 1.118 0.854 2.143 ----- RESID 39 (L): -2.757 0.198 -0.494 -0.976 -0.792 ----- RESID 40 (M): -0.283 -0.053 0.195 0.486 -0.554 ----- RESID 41 (N): -4.860 0.281 -2.359 -0.737 1.247 ----- RESID 42 (N): -1.180 0.082 -0.401 0.537 1.182 ----- RESID 43 (K): -2.119 -0.022 0.467 -0.555 0.730 ----- RESID 44 (D): -3.462 -0.091 -1.536 -2.469 -0.524 ----- RESID 45 (C): -0.730 -0.794 1.942 2.751 7.310 ----- RESID 46 (F): 6.822 0.263 -0.489 -2.549 2.716 ----- RESID 47 (F): 0.377 0.102 -0.726 -1.027 0.512 ----- RESID 48 (C): 2.963 0.487 0.345 -0.347 4.634 ----- RESID 49 (K): -3.404 0.133 -0.553 1.223 -1.624 ----- RESID 50 (T): 1.734 -0.041 0.367 1.548 -1.172 ----- RESID 51 (T): 4.388 -0.080 -0.200 1.817 0.099 ----- RESID 52 (I): 1.117 0.396 0.525 -1.040 1.213 ----- RESID 53 (V): 1.299 0.031 -0.138 -0.222 -0.204 ----- RESID 54 (S): -0.332 -0.037 -0.972 -0.374 -0.197 ----- RESID 55 (V): -4.165 -0.189 -0.257 0.825 0.752 ----- RESID 56 (E): -0.661 0.011 0.825 0.088 -0.697 ----- RESID 57 (D): -0.424 -0.057 -0.082 0.296 0.609 ----- RESID 58 (W): -4.966 0.019 -0.554 -0.022 1.285 ----- RESID 59 (E): -3.227 -0.205 -1.214 0.063 0.036 ----- RESID 60 (K): -3.519 -0.146 -0.745 1.066 0.594 ----- DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 54 Average Difference: 0.499 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 59 Average Difference: -0.041 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 55 Average Difference: -0.015 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 59 Average Difference: -0.138 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.939 ppm Count: 58 Average Difference: -0.710 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.655 0.035 RESID 2 (H): C 174.600 174.600 174.568 0.032 RESID 2 (H): CA 56.100 56.100 55.940 0.160 RESID 2 (H): CB 30.400 30.400 30.233 0.168 RESID 3 (M): N 123.800 123.800 125.581 -1.781 RESID 3 (M): HA 4.780 4.780 4.525 0.255 RESID 3 (M): CA 53.100 53.100 53.210 -0.110 RESID 3 (M): CB 32.100 32.100 32.498 -0.398 RESID 4 (P): HA 4.500 4.500 4.342 0.158 RESID 4 (P): C 177.000 177.000 175.941 1.059 RESID 4 (P): CA 63.200 63.200 63.739 -0.539 RESID 4 (P): CB 32.100 32.100 30.742 1.358 RESID 5 (T): N 114.500 114.500 114.279 0.221 RESID 5 (T): HA 4.380 4.380 4.420 -0.040 RESID 5 (T): C 174.600 174.600 175.544 -0.944 RESID 5 (T): CA 61.600 61.600 61.836 -0.236 RESID 5 (T): CB 69.900 69.900 69.925 -0.025 RESID 6 (S): N 118.200 118.200 120.095 -1.895 RESID 6 (S): HA 4.500 4.500 4.352 0.148 RESID 6 (S): C 174.900 174.900 174.079 0.821 RESID 6 (S): CA 58.300 58.300 58.589 -0.289 RESID 6 (S): CB 63.900 63.900 62.811 1.089 RESID 7 (E): N 123.100 123.100 125.950 -2.850 RESID 7 (E): HA 4.250 4.250 4.193 0.057 RESID 7 (E): C 176.900 176.900 176.805 0.095 RESID 7 (E): CA 57.400 57.400 56.605 0.795 RESID 7 (E): CB 30.000 30.000 30.272 -0.272 RESID 8 (E): N 120.200 120.200 123.765 -3.565 RESID 8 (E): HA 4.250 4.250 4.184 0.066 RESID 8 (E): C 176.100 176.100 175.839 0.261 RESID 8 (E): CA 57.200 57.200 57.135 0.065 RESID 8 (E): CB 30.200 30.200 29.209 0.991 RESID 9 (D): N 120.300 120.300 118.757 1.543 RESID 9 (D): HA 4.690 4.690 4.534 0.156 RESID 9 (D): C 175.300 175.300 176.042 -0.742 RESID 9 (D): CA 54.200 54.200 54.652 -0.452 RESID 9 (D): CB 41.300 41.300 40.609 0.691 RESID 10 (L): N 120.800 120.800 119.697 1.103 RESID 10 (L): HA 4.250 4.250 4.196 0.054 RESID 10 (L): C 175.900 175.900 178.171 -2.271 RESID 10 (L): CA 54.400 54.400 54.648 -0.248 RESID 10 (L): CB 44.300 44.300 42.369 1.931 RESID 11 (C): N 123.900 123.900 124.781 -0.881 RESID 11 (C): HA 4.180 4.180 4.551 -0.371 RESID 11 (C): CA 57.300 57.300 57.027 0.273 RESID 11 (C): CB 32.100 32.100 26.698 5.402 RESID 12 (P): HA 4.060 4.060 4.480 -0.420 RESID 12 (P): C 174.900 174.900 177.065 -2.165 RESID 12 (P): CA 63.000 63.000 65.124 -2.124 RESID 12 (P): CB 31.300 31.300 31.476 -0.176 RESID 13 (I): N 121.300 121.300 117.616 3.684 RESID 13 (I): HA 3.930 3.930 3.860 0.070 RESID 13 (I): C 176.800 176.800 177.174 -0.374 RESID 13 (I): CA 62.200 62.200 63.261 -1.061 RESID 13 (I): CB 35.500 35.500 38.090 -2.590 RESID 14 (C): N 116.200 116.200 115.933 0.267 RESID 14 (C): HA 4.690 4.690 4.593 0.096 RESID 14 (C): C 175.700 175.700 175.328 0.372 RESID 14 (C): CA 58.000 58.000 59.904 -1.903 RESID 14 (C): CB 32.700 32.700 30.286 2.414 RESID 15 (Y): N 121.700 121.700 118.807 2.893 RESID 15 (Y): HA 4.180 4.180 3.981 0.199 RESID 15 (Y): C 175.300 175.300 174.095 1.205 RESID 15 (Y): CA 60.500 60.500 59.108 1.392 RESID 15 (Y): CB 36.400 36.400 36.623 -0.223 RESID 16 (A): N 120.300 120.300 120.302 -0.002 RESID 16 (A): HA 4.640 4.640 4.298 0.342 RESID 16 (A): C 176.100 176.100 176.051 0.049 RESID 16 (A): CA 52.500 52.500 52.458 0.042 RESID 16 (A): CB 21.000 21.000 20.742 0.258 RESID 17 (H): N 116.700 116.700 116.617 0.083 RESID 17 (H): HA 5.220 5.220 5.005 0.215 RESID 17 (H): CA 52.700 52.700 52.434 0.265 RESID 17 (H): CB 32.000 32.000 31.843 0.157 RESID 18 (P): HA 4.830 4.830 4.766 0.064 RESID 18 (P): C 176.800 176.800 175.879 0.921 RESID 18 (P): CA 62.300 62.300 62.533 -0.233 RESID 18 (P): CB 32.400 32.400 30.195 2.205 RESID 19 (I): N 120.800 120.800 118.642 2.158 RESID 19 (I): HA 3.270 3.270 3.815 -0.545 RESID 19 (I): C 176.200 176.200 174.710 1.490 RESID 19 (I): CA 64.100 64.100 62.789 1.311 RESID 19 (I): CB 38.200 38.200 37.611 0.589 RESID 20 (S): N 117.000 117.000 118.266 -1.266 RESID 20 (S): HA 5.180 5.180 5.074 0.106 RESID 20 (S): C 172.600 172.600 173.364 -0.764 RESID 20 (S): CA 58.100 58.100 58.361 -0.261 RESID 20 (S): CB 64.300 64.300 65.212 -0.912 RESID 21 (A): N 128.100 128.100 123.468 4.632 RESID 21 (A): HA 5.540 5.540 5.274 0.266 RESID 21 (A): C 174.000 174.000 174.400 -0.400 RESID 21 (A): CA 51.300 51.300 51.033 0.267 RESID 21 (A): CB 22.900 22.900 22.445 0.455 RESID 22 (V): N 118.400 118.400 121.949 -3.549 RESID 22 (V): HA 4.680 4.680 4.170 0.510 RESID 22 (V): C 173.600 173.600 173.553 0.047 RESID 22 (V): CA 58.700 58.700 58.948 -0.248 RESID 22 (V): CB 35.000 35.000 34.872 0.128 RESID 23 (F): N 128.300 128.300 127.382 0.918 RESID 23 (F): HA 5.390 5.390 4.799 0.591 RESID 23 (F): C 176.300 176.300 174.911 1.389 RESID 23 (F): CA 52.900 52.900 55.407 -2.507 RESID 23 (F): CB 38.600 38.600 37.160 1.440 RESID 24 (Q): N 120.600 120.600 124.818 -4.218 RESID 24 (Q): HA 5.050 5.050 4.597 0.453 RESID 24 (Q): CA 52.400 52.400 54.070 -1.670 RESID 24 (Q): CB 28.500 28.500 30.478 -1.978 RESID 25 (P): HA 4.900 4.900 4.665 0.235 RESID 25 (P): C 178.800 178.800 176.280 2.520 RESID 25 (P): CA 64.300 64.300 62.724 1.576 RESID 25 (P): CB 35.300 35.300 31.092 4.208 RESID 26 (C): N 121.300 121.300 118.516 2.784 RESID 26 (C): HA 4.410 4.410 4.292 0.118 RESID 26 (C): C 176.400 176.400 176.043 0.357 RESID 26 (C): CA 61.900 61.900 60.549 1.351 RESID 26 (C): CB 31.400 31.400 27.898 3.502 RESID 27 (G): N 111.600 111.600 106.510 5.090 RESID 27 (G): C 174.800 174.800 173.945 0.855 RESID 27 (G): CA 46.100 46.100 44.505 1.595 RESID 28 (H): N 120.700 120.700 121.743 -1.043 RESID 28 (H): HA 4.350 4.350 4.543 -0.193 RESID 28 (H): C 171.100 171.100 173.987 -2.887 RESID 28 (H): CA 60.100 60.100 57.648 2.452 RESID 28 (H): CB 31.600 31.600 30.894 0.706 RESID 29 (K): N 113.200 113.200 120.692 -7.492 RESID 29 (K): HA 4.760 4.760 4.326 0.434 RESID 29 (K): C 175.500 175.500 175.369 0.131 RESID 29 (K): CA 55.300 55.300 54.520 0.780 RESID 29 (K): CB 37.600 37.600 36.272 1.328 RESID 30 (S): N 110.400 110.400 114.413 -4.013 RESID 30 (S): HA 4.930 4.930 4.743 0.187 RESID 30 (S): C 174.900 174.900 172.426 2.474 RESID 30 (S): CA 58.900 58.900 57.003 1.897 RESID 30 (S): CB 67.500 67.500 66.148 1.352 RESID 31 (C): N 121.000 121.000 119.430 1.570 RESID 31 (C): HA 5.410 5.410 4.816 0.594 RESID 31 (C): C 177.500 177.500 176.203 1.297 RESID 31 (C): CA 59.100 59.100 56.759 2.341 RESID 31 (C): CB 31.900 31.900 29.816 2.084 RESID 32 (K): N 122.800 122.800 123.579 -0.779 RESID 32 (K): HA 3.890 3.890 4.011 -0.121 RESID 32 (K): C 176.900 176.900 178.704 -1.804 RESID 32 (K): CA 59.100 59.100 59.574 -0.474 RESID 32 (K): CB 32.500 32.500 31.493 1.007 RESID 33 (A): N 122.100 122.100 122.048 0.052 RESID 33 (A): HA 4.130 4.130 4.260 -0.130 RESID 33 (A): C 181.500 181.500 180.145 1.355 RESID 33 (A): CA 55.900 55.900 54.663 1.237 RESID 33 (A): CB 18.100 18.100 17.977 0.123 RESID 34 (C): N 120.200 120.200 117.934 2.266 RESID 34 (C): HA 3.970 3.970 4.185 -0.215 RESID 34 (C): C 179.700 179.700 177.021 2.679 RESID 34 (C): CA 66.200 66.200 63.940 2.260 RESID 34 (C): CB 29.000 29.000 26.270 2.730 RESID 35 (I): N 118.100 118.100 120.418 -2.318 RESID 35 (I): HA 4.460 4.460 4.034 0.426 RESID 35 (I): C 175.900 175.900 177.152 -1.252 RESID 35 (I): CA 60.200 60.200 63.049 -2.849 RESID 35 (I): CB 36.500 36.500 38.380 -1.880 RESID 36 (N): N 122.900 122.900 118.373 4.527 RESID 36 (N): HA 4.390 4.390 4.397 -0.007 RESID 36 (N): C 178.400 178.400 177.448 0.952 RESID 36 (N): CA 56.200 56.200 56.570 -0.370 RESID 36 (N): CB 37.500 37.500 38.610 -1.110 RESID 37 (Q): N 117.600 117.600 118.222 -0.622 RESID 37 (Q): HA 4.120 4.120 4.097 0.023 RESID 37 (Q): C 178.900 178.900 177.744 1.156 RESID 37 (Q): CA 58.600 58.600 58.310 0.289 RESID 37 (Q): CB 28.500 28.500 29.133 -0.633 RESID 38 (H): N 121.500 121.500 120.348 1.152 RESID 38 (H): HA 4.390 4.390 4.358 0.032 RESID 38 (H): C 177.900 177.900 177.376 0.524 RESID 38 (H): CA 60.200 60.200 59.278 0.922 RESID 38 (H): CB 32.200 32.200 29.913 2.287 RESID 39 (L): N 116.100 116.100 117.249 -1.149 RESID 39 (L): HA 4.680 4.680 4.177 0.503 RESID 39 (L): C 177.700 177.700 178.029 -0.329 RESID 39 (L): CA 55.400 55.400 56.727 -1.327 RESID 39 (L): CB 41.100 41.100 41.860 -0.760 RESID 40 (M): N 117.400 117.400 116.041 1.359 RESID 40 (M): HA 4.200 4.200 4.158 0.042 RESID 40 (M): C 177.500 177.500 177.229 0.271 RESID 40 (M): CA 58.400 58.400 57.649 0.751 RESID 40 (M): CB 32.200 32.200 32.549 -0.349 RESID 41 (N): N 111.600 111.600 116.060 -4.460 RESID 41 (N): HA 4.960 4.960 4.758 0.202 RESID 41 (N): C 173.300 173.300 175.503 -2.203 RESID 41 (N): CA 53.000 53.000 53.759 -0.759 RESID 41 (N): CB 41.400 41.400 39.545 1.855 RESID 42 (N): N 117.800 117.800 118.406 -0.606 RESID 42 (N): HA 4.790 4.790 4.735 0.055 RESID 42 (N): C 173.200 173.200 174.081 -0.881 RESID 42 (N): CA 52.400 52.400 51.819 0.581 RESID 42 (N): CB 41.900 41.900 41.210 0.690 RESID 43 (K): N 115.400 115.400 120.209 -4.809 RESID 43 (K): HA 4.490 4.490 4.245 0.245 RESID 43 (K): C 175.300 175.300 175.233 0.067 RESID 43 (K): CA 55.000 55.000 55.714 -0.714 RESID 43 (K): CB 34.000 34.000 32.701 1.299 RESID 44 (D): N 118.100 118.100 120.132 -2.032 RESID 44 (D): HA 4.870 4.870 4.687 0.183 RESID 44 (D): C 174.000 174.000 175.464 -1.464 RESID 44 (D): CA 51.700 51.700 54.244 -2.544 RESID 44 (D): CB 42.900 42.900 43.087 -0.186 RESID 45 (C): N 120.300 120.300 124.146 -3.846 RESID 45 (C): HA 3.630 3.630 3.981 -0.351 RESID 45 (C): C 177.100 177.100 174.962 2.138 RESID 45 (C): CA 60.600 60.600 57.121 3.479 RESID 45 (C): CB 31.800 31.800 24.346 7.454 RESID 46 (F): N 125.400 125.400 120.792 4.608 RESID 46 (F): HA 3.920 3.920 3.562 0.358 RESID 46 (F): C 175.600 175.600 175.859 -0.259 RESID 46 (F): CA 58.500 58.500 61.398 -2.898 RESID 46 (F): CB 39.400 39.400 36.090 3.310 RESID 47 (F): N 119.400 119.400 117.461 1.939 RESID 47 (F): HA 4.490 4.490 4.337 0.153 RESID 47 (F): C 177.100 177.100 177.214 -0.114 RESID 47 (F): CA 59.400 59.400 60.633 -1.233 RESID 47 (F): CB 39.300 39.300 38.725 0.575 RESID 48 (C): N 117.300 117.300 112.607 4.693 RESID 48 (C): HA 5.090 5.090 4.740 0.350 RESID 48 (C): C 175.600 175.600 174.593 1.007 RESID 48 (C): CA 58.100 58.100 57.735 0.365 RESID 48 (C): CB 32.700 32.700 27.739 4.961 RESID 49 (K): N 117.100 117.100 117.804 -0.704 RESID 49 (K): HA 4.140 4.140 3.804 0.336 RESID 49 (K): C 174.900 174.900 175.521 -0.621 RESID 49 (K): CA 58.100 58.100 57.017 1.083 RESID 49 (K): CB 28.900 28.900 30.090 -1.190 RESID 50 (T): N 118.400 118.400 116.703 1.697 RESID 50 (T): HA 4.380 4.380 4.199 0.181 RESID 50 (T): C 174.900 174.900 175.264 -0.364 RESID 50 (T): CA 63.700 63.700 64.070 -0.370 RESID 50 (T): CB 68.800 68.800 69.013 -0.213 RESID 51 (T): N 126.000 126.000 123.310 2.690 RESID 51 (T): HA 4.090 4.090 4.132 -0.042 RESID 51 (T): C 174.300 174.300 174.501 -0.201 RESID 51 (T): CA 65.200 65.200 63.189 2.011 RESID 51 (T): CB 68.900 68.900 68.813 0.087 RESID 52 (I): N 129.100 129.100 128.759 0.341 RESID 52 (I): HA 4.240 4.240 3.832 0.408 RESID 52 (I): C 176.200 176.200 176.120 0.080 RESID 52 (I): CA 61.700 61.700 62.391 -0.691 RESID 52 (I): CB 38.900 38.900 37.635 1.265 RESID 53 (V): N 128.900 128.900 128.747 0.153 RESID 53 (V): HA 4.110 4.110 4.040 0.070 RESID 53 (V): C 176.400 176.400 176.172 0.228 RESID 53 (V): CA 63.900 63.900 64.108 -0.208 RESID 53 (V): CB 32.500 32.500 32.267 0.233 RESID 54 (S): N 113.100 113.100 114.603 -1.503 RESID 54 (S): HA 4.650 4.650 4.743 -0.093 RESID 54 (S): C 171.200 171.200 172.676 -1.476 RESID 54 (S): CA 57.600 57.600 57.903 -0.303 RESID 54 (S): CB 65.200 65.200 65.459 -0.259 RESID 55 (V): N 121.200 121.200 126.440 -5.240 RESID 55 (V): HA 4.790 4.790 4.393 0.397 RESID 55 (V): C 175.600 175.600 175.268 0.332 RESID 55 (V): CA 61.900 61.900 61.942 -0.042 RESID 55 (V): CB 34.000 34.000 32.163 1.837 RESID 56 (E): N 126.900 126.900 128.938 -2.038 RESID 56 (E): HA 4.840 4.840 4.448 0.392 RESID 56 (E): C 175.900 175.900 175.454 0.446 RESID 56 (E): CA 53.800 53.800 55.033 -1.233 RESID 56 (E): CB 32.500 32.500 32.734 -0.234 RESID 57 (D): N 121.900 121.900 127.302 -5.402 RESID 57 (D): HA 4.850 4.850 4.714 0.136 RESID 57 (D): C 175.700 175.700 175.430 0.270 RESID 57 (D): CA 55.300 55.300 54.489 0.811 RESID 57 (D): CB 41.300 41.300 40.921 0.379 RESID 58 (W): N 123.400 123.400 130.014 -6.614 RESID 58 (W): HA 4.640 4.640 4.792 -0.152 RESID 58 (W): C 174.300 174.300 174.800 -0.500 RESID 58 (W): CA 57.200 57.200 56.643 0.557 RESID 58 (W): CB 31.400 31.400 30.792 0.608 RESID 59 (E): N 125.300 125.300 127.629 -2.329 RESID 59 (E): HA 4.110 4.110 4.163 -0.053 RESID 59 (E): C 174.200 174.200 175.470 -1.270 RESID 59 (E): CA 55.000 55.000 56.083 -1.083 RESID 59 (E): CB 31.600 31.600 30.214 1.386 RESID 60 (K): N 122.700 122.700 126.193 -3.493 RESID 60 (K): HA 3.710 3.710 3.101 0.609 RESID 60 (K): C 176.000 176.000 175.836 0.164 RESID 60 (K): CA 56.700 56.700 56.142 0.558 RESID 60 (K): CB 32.800 32.800 32.986 -0.186 N HA C CA CB H RESID 3 (M): -1.781 0.255 ----- -0.110 -0.398 ----- RESID 4 (P): ----- 0.158 1.059 -0.539 1.358 ----- RESID 5 (T): 0.221 -0.040 -0.944 -0.236 -0.025 ----- RESID 6 (S): -1.895 0.148 0.821 -0.289 1.089 ----- RESID 7 (E): -2.850 0.057 0.095 0.795 -0.272 ----- RESID 8 (E): -3.565 0.066 0.261 0.065 0.991 ----- RESID 9 (D): 1.543 0.156 -0.742 -0.452 0.691 ----- RESID 10 (L): 1.103 0.054 -2.271 -0.248 1.931 ----- RESID 11 (C): -0.881 -0.371 ----- 0.273 5.402 ----- RESID 12 (P): ----- -0.420 -2.165 -2.124 -0.176 ----- RESID 13 (I): 3.684 0.070 -0.374 -1.061 -2.590 ----- RESID 14 (C): 0.267 0.096 0.372 -1.903 2.414 ----- RESID 15 (Y): 2.893 0.199 1.205 1.392 -0.223 ----- RESID 16 (A): -0.002 0.342 0.049 0.042 0.258 ----- RESID 17 (H): 0.083 0.215 ----- 0.265 0.157 ----- RESID 18 (P): ----- 0.064 0.921 -0.233 2.205 ----- RESID 19 (I): 2.158 -0.545 1.490 1.311 0.589 ----- RESID 20 (S): -1.266 0.106 -0.764 -0.261 -0.912 ----- RESID 21 (A): 4.632 0.266 -0.400 0.267 0.455 ----- RESID 22 (V): -3.549 0.510 0.047 -0.248 0.128 ----- RESID 23 (F): 0.918 0.591 1.389 -2.507 1.440 ----- RESID 24 (Q): -4.218 0.453 ----- -1.670 -1.978 ----- RESID 25 (P): ----- 0.235 2.520 1.576 4.208 ----- RESID 26 (C): 2.784 0.118 0.357 1.351 3.502 ----- RESID 27 (G): 5.090 ----- 0.855 1.595 ----- ----- RESID 28 (H): -1.043 -0.193 -2.887 2.452 0.706 ----- RESID 29 (K): -7.492 0.434 0.131 0.780 1.328 ----- RESID 30 (S): -4.013 0.187 2.474 1.897 1.352 ----- RESID 31 (C): 1.570 0.594 1.297 2.341 2.084 ----- RESID 32 (K): -0.779 -0.121 -1.804 -0.474 1.007 ----- RESID 33 (A): 0.052 -0.130 1.355 1.237 0.123 ----- RESID 34 (C): 2.266 -0.215 2.679 2.260 2.730 ----- RESID 35 (I): -2.318 0.426 -1.252 -2.849 -1.880 ----- RESID 36 (N): 4.527 -0.007 0.952 -0.370 -1.110 ----- RESID 37 (Q): -0.622 0.023 1.156 0.289 -0.633 ----- RESID 38 (H): 1.152 0.032 0.524 0.922 2.287 ----- RESID 39 (L): -1.149 0.503 -0.329 -1.327 -0.760 ----- RESID 40 (M): 1.359 0.042 0.271 0.751 -0.349 ----- RESID 41 (N): -4.460 0.202 -2.203 -0.759 1.855 ----- RESID 42 (N): -0.606 0.055 -0.881 0.581 0.690 ----- RESID 43 (K): -4.809 0.245 0.067 -0.714 1.299 ----- RESID 44 (D): -2.032 0.183 -1.464 -2.544 -0.186 ----- RESID 45 (C): -3.846 -0.351 2.138 3.479 7.454 ----- RESID 46 (F): 4.608 0.358 -0.259 -2.898 3.310 ----- RESID 47 (F): 1.939 0.153 -0.114 -1.233 0.575 ----- RESID 48 (C): 4.693 0.350 1.007 0.365 4.961 ----- RESID 49 (K): -0.704 0.336 -0.621 1.083 -1.190 ----- RESID 50 (T): 1.697 0.181 -0.364 -0.370 -0.213 ----- RESID 51 (T): 2.690 -0.042 -0.201 2.011 0.087 ----- RESID 52 (I): 0.341 0.408 0.080 -0.691 1.265 ----- RESID 53 (V): 0.153 0.070 0.228 -0.208 0.233 ----- RESID 54 (S): -1.503 -0.093 -1.476 -0.303 -0.259 ----- RESID 55 (V): -5.240 0.397 0.332 -0.042 1.837 ----- RESID 56 (E): -2.038 0.392 0.446 -1.233 -0.234 ----- RESID 57 (D): -5.402 0.136 0.270 0.811 0.379 ----- RESID 58 (W): -6.614 -0.152 -0.500 0.557 0.608 ----- RESID 59 (E): -2.329 -0.053 -1.270 -1.083 1.386 ----- RESID 60 (K): -3.493 0.609 0.164 0.558 -0.186 ----- DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 54 Average Difference: 0.520 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 59 Average Difference: -0.131 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 55 Average Difference: -0.068 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 59 Average Difference: -0.042 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.977 ppm Count: 58 Average Difference: -0.879 +/- 1.787 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.613 0.077 RESID 2 (H): C 174.600 174.600 174.487 0.113 RESID 2 (H): CA 56.100 56.100 56.210 -0.110 RESID 2 (H): CB 30.400 30.400 29.152 1.248 RESID 3 (M): N 123.800 123.800 126.115 -2.315 RESID 3 (M): HA 4.780 4.780 4.644 0.136 RESID 3 (M): CA 53.100 53.100 53.729 -0.629 RESID 3 (M): CB 32.100 32.100 33.254 -1.154 RESID 4 (P): HA 4.500 4.500 4.562 -0.062 RESID 4 (P): C 177.000 177.000 176.228 0.772 RESID 4 (P): CA 63.200 63.200 63.111 0.089 RESID 4 (P): CB 32.100 32.100 31.820 0.279 RESID 5 (T): N 114.500 114.500 112.909 1.591 RESID 5 (T): HA 4.380 4.380 4.216 0.164 RESID 5 (T): C 174.600 174.600 175.126 -0.526 RESID 5 (T): CA 61.600 61.600 62.205 -0.605 RESID 5 (T): CB 69.900 69.900 68.098 1.802 RESID 6 (S): N 118.200 118.200 118.912 -0.712 RESID 6 (S): HA 4.500 4.500 4.366 0.134 RESID 6 (S): C 174.900 174.900 174.455 0.445 RESID 6 (S): CA 58.300 58.300 59.010 -0.710 RESID 6 (S): CB 63.900 63.900 63.343 0.557 RESID 7 (E): N 123.100 123.100 121.577 1.523 RESID 7 (E): HA 4.250 4.250 4.249 0.001 RESID 7 (E): C 176.900 176.900 175.975 0.925 RESID 7 (E): CA 57.400 57.400 56.559 0.841 RESID 7 (E): CB 30.000 30.000 29.827 0.173 RESID 8 (E): N 120.200 120.200 122.931 -2.731 RESID 8 (E): HA 4.250 4.250 4.513 -0.263 RESID 8 (E): C 176.100 176.100 175.940 0.160 RESID 8 (E): CA 57.200 57.200 56.273 0.927 RESID 8 (E): CB 30.200 30.200 30.268 -0.068 RESID 9 (D): N 120.300 120.300 120.337 -0.037 RESID 9 (D): HA 4.690 4.690 4.664 0.026 RESID 9 (D): C 175.300 175.300 175.621 -0.321 RESID 9 (D): CA 54.200 54.200 54.271 -0.071 RESID 9 (D): CB 41.300 41.300 40.853 0.447 RESID 10 (L): N 120.800 120.800 119.942 0.858 RESID 10 (L): HA 4.250 4.250 4.251 -0.001 RESID 10 (L): C 175.900 175.900 177.006 -1.106 RESID 10 (L): CA 54.400 54.400 54.643 -0.243 RESID 10 (L): CB 44.300 44.300 42.422 1.878 RESID 11 (C): N 123.900 123.900 125.690 -1.790 RESID 11 (C): HA 4.180 4.180 4.465 -0.285 RESID 11 (C): CA 57.300 57.300 57.115 0.185 RESID 11 (C): CB 32.100 32.100 27.238 4.862 RESID 12 (P): HA 4.060 4.060 4.142 -0.082 RESID 12 (P): C 174.900 174.900 176.416 -1.516 RESID 12 (P): CA 63.000 63.000 65.411 -2.411 RESID 12 (P): CB 31.300 31.300 31.741 -0.441 RESID 13 (I): N 121.300 121.300 116.534 4.766 RESID 13 (I): HA 3.930 3.930 3.820 0.110 RESID 13 (I): C 176.800 176.800 177.216 -0.416 RESID 13 (I): CA 62.200 62.200 63.623 -1.423 RESID 13 (I): CB 35.500 35.500 37.854 -2.354 RESID 14 (C): N 116.200 116.200 116.132 0.068 RESID 14 (C): HA 4.690 4.690 4.504 0.186 RESID 14 (C): C 175.700 175.700 176.254 -0.554 RESID 14 (C): CA 58.000 58.000 60.431 -2.430 RESID 14 (C): CB 32.700 32.700 29.419 3.281 RESID 15 (Y): N 121.700 121.700 116.900 4.800 RESID 15 (Y): HA 4.180 4.180 4.037 0.143 RESID 15 (Y): C 175.300 175.300 176.365 -1.065 RESID 15 (Y): CA 60.500 60.500 60.620 -0.120 RESID 15 (Y): CB 36.400 36.400 36.017 0.383 RESID 16 (A): N 120.300 120.300 122.088 -1.788 RESID 16 (A): HA 4.640 4.640 4.142 0.498 RESID 16 (A): C 176.100 176.100 177.133 -1.033 RESID 16 (A): CA 52.500 52.500 53.346 -0.846 RESID 16 (A): CB 21.000 21.000 19.134 1.866 RESID 17 (H): N 116.700 116.700 115.063 1.637 RESID 17 (H): HA 5.220 5.220 4.906 0.314 RESID 17 (H): CA 52.700 52.700 52.234 0.466 RESID 17 (H): CB 32.000 32.000 32.673 -0.673 RESID 18 (P): HA 4.830 4.830 4.781 0.049 RESID 18 (P): C 176.800 176.800 176.297 0.503 RESID 18 (P): CA 62.300 62.300 62.694 -0.394 RESID 18 (P): CB 32.400 32.400 30.287 2.113 RESID 19 (I): N 120.800 120.800 120.172 0.628 RESID 19 (I): HA 3.270 3.270 3.640 -0.370 RESID 19 (I): C 176.200 176.200 175.097 1.103 RESID 19 (I): CA 64.100 64.100 62.949 1.151 RESID 19 (I): CB 38.200 38.200 37.642 0.558 RESID 20 (S): N 117.000 117.000 114.992 2.008 RESID 20 (S): HA 5.180 5.180 4.839 0.341 RESID 20 (S): C 172.600 172.600 173.348 -0.748 RESID 20 (S): CA 58.100 58.100 59.252 -1.152 RESID 20 (S): CB 64.300 64.300 66.974 -2.674 RESID 21 (A): N 128.100 128.100 123.746 4.354 RESID 21 (A): HA 5.540 5.540 5.311 0.229 RESID 21 (A): C 174.000 174.000 174.582 -0.582 RESID 21 (A): CA 51.300 51.300 50.036 1.264 RESID 21 (A): CB 22.900 22.900 22.950 -0.050 RESID 22 (V): N 118.400 118.400 116.796 1.604 RESID 22 (V): HA 4.680 4.680 4.233 0.447 RESID 22 (V): C 173.600 173.600 173.333 0.267 RESID 22 (V): CA 58.700 58.700 59.414 -0.714 RESID 22 (V): CB 35.000 35.000 35.516 -0.516 RESID 23 (F): N 128.300 128.300 125.681 2.619 RESID 23 (F): HA 5.390 5.390 4.826 0.564 RESID 23 (F): C 176.300 176.300 174.717 1.583 RESID 23 (F): CA 52.900 52.900 55.669 -2.769 RESID 23 (F): CB 38.600 38.600 37.423 1.177 RESID 24 (Q): N 120.600 120.600 123.646 -3.046 RESID 24 (Q): HA 5.050 5.050 4.767 0.283 RESID 24 (Q): CA 52.400 52.400 53.074 -0.674 RESID 24 (Q): CB 28.500 28.500 31.632 -3.132 RESID 25 (P): HA 4.900 4.900 4.775 0.125 RESID 25 (P): C 178.800 178.800 176.006 2.794 RESID 25 (P): CA 64.300 64.300 62.834 1.466 RESID 25 (P): CB 35.300 35.300 30.877 4.423 RESID 26 (C): N 121.300 121.300 119.098 2.202 RESID 26 (C): HA 4.410 4.410 4.592 -0.182 RESID 26 (C): C 176.400 176.400 176.172 0.228 RESID 26 (C): CA 61.900 61.900 59.680 2.220 RESID 26 (C): CB 31.400 31.400 29.466 1.934 RESID 27 (G): N 111.600 111.600 106.925 4.675 RESID 27 (G): C 174.800 174.800 173.700 1.100 RESID 27 (G): CA 46.100 46.100 44.719 1.381 RESID 28 (H): N 120.700 120.700 122.050 -1.350 RESID 28 (H): HA 4.350 4.350 4.367 -0.017 RESID 28 (H): C 171.100 171.100 173.883 -2.783 RESID 28 (H): CA 60.100 60.100 57.536 2.564 RESID 28 (H): CB 31.600 31.600 30.624 0.976 RESID 29 (K): N 113.200 113.200 122.713 -9.513 RESID 29 (K): HA 4.760 4.760 4.154 0.606 RESID 29 (K): C 175.500 175.500 175.319 0.181 RESID 29 (K): CA 55.300 55.300 54.771 0.529 RESID 29 (K): CB 37.600 37.600 35.282 2.318 RESID 30 (S): N 110.400 110.400 115.312 -4.912 RESID 30 (S): HA 4.930 4.930 4.662 0.268 RESID 30 (S): C 174.900 174.900 172.311 2.589 RESID 30 (S): CA 58.900 58.900 56.737 2.163 RESID 30 (S): CB 67.500 67.500 65.104 2.396 RESID 31 (C): N 121.000 121.000 118.189 2.811 RESID 31 (C): HA 5.410 5.410 5.206 0.204 RESID 31 (C): C 177.500 177.500 176.458 1.042 RESID 31 (C): CA 59.100 59.100 56.544 2.556 RESID 31 (C): CB 31.900 31.900 30.162 1.738 RESID 32 (K): N 122.800 122.800 121.304 1.496 RESID 32 (K): HA 3.890 3.890 4.001 -0.111 RESID 32 (K): C 176.900 176.900 178.837 -1.937 RESID 32 (K): CA 59.100 59.100 59.909 -0.809 RESID 32 (K): CB 32.500 32.500 32.173 0.327 RESID 33 (A): N 122.100 122.100 121.652 0.448 RESID 33 (A): HA 4.130 4.130 4.213 -0.083 RESID 33 (A): C 181.500 181.500 179.985 1.515 RESID 33 (A): CA 55.900 55.900 54.722 1.178 RESID 33 (A): CB 18.100 18.100 18.171 -0.070 RESID 34 (C): N 120.200 120.200 117.817 2.383 RESID 34 (C): HA 3.970 3.970 4.282 -0.312 RESID 34 (C): C 179.700 179.700 177.287 2.413 RESID 34 (C): CA 66.200 66.200 63.810 2.390 RESID 34 (C): CB 29.000 29.000 26.160 2.840 RESID 35 (I): N 118.100 118.100 120.968 -2.868 RESID 35 (I): HA 4.460 4.460 4.182 0.278 RESID 35 (I): C 175.900 175.900 177.152 -1.252 RESID 35 (I): CA 60.200 60.200 63.721 -3.521 RESID 35 (I): CB 36.500 36.500 38.365 -1.865 RESID 36 (N): N 122.900 122.900 117.840 5.060 RESID 36 (N): HA 4.390 4.390 4.396 -0.006 RESID 36 (N): C 178.400 178.400 177.434 0.966 RESID 36 (N): CA 56.200 56.200 56.392 -0.193 RESID 36 (N): CB 37.500 37.500 38.614 -1.114 RESID 37 (Q): N 117.600 117.600 118.291 -0.691 RESID 37 (Q): HA 4.120 4.120 4.100 0.020 RESID 37 (Q): C 178.900 178.900 178.253 0.647 RESID 37 (Q): CA 58.600 58.600 58.490 0.110 RESID 37 (Q): CB 28.500 28.500 29.048 -0.548 RESID 38 (H): N 121.500 121.500 121.037 0.463 RESID 38 (H): HA 4.390 4.390 4.213 0.177 RESID 38 (H): C 177.900 177.900 177.058 0.842 RESID 38 (H): CA 60.200 60.200 59.192 1.008 RESID 38 (H): CB 32.200 32.200 29.730 2.470 RESID 39 (L): N 116.100 116.100 118.680 -2.580 RESID 39 (L): HA 4.680 4.680 4.324 0.356 RESID 39 (L): C 177.700 177.700 178.752 -1.052 RESID 39 (L): CA 55.400 55.400 56.780 -1.380 RESID 39 (L): CB 41.100 41.100 41.564 -0.464 RESID 40 (M): N 117.400 117.400 116.450 0.950 RESID 40 (M): HA 4.200 4.200 4.105 0.095 RESID 40 (M): C 177.500 177.500 177.476 0.024 RESID 40 (M): CA 58.400 58.400 58.111 0.289 RESID 40 (M): CB 32.200 32.200 32.359 -0.159 RESID 41 (N): N 111.600 111.600 116.402 -4.802 RESID 41 (N): HA 4.960 4.960 4.698 0.262 RESID 41 (N): C 173.300 173.300 175.138 -1.838 RESID 41 (N): CA 53.000 53.000 53.745 -0.745 RESID 41 (N): CB 41.400 41.400 40.603 0.797 RESID 42 (N): N 117.800 117.800 117.888 -0.088 RESID 42 (N): HA 4.790 4.790 4.789 0.001 RESID 42 (N): C 173.200 173.200 174.160 -0.960 RESID 42 (N): CA 52.400 52.400 52.050 0.350 RESID 42 (N): CB 41.900 41.900 41.743 0.157 RESID 43 (K): N 115.400 115.400 119.733 -4.333 RESID 43 (K): HA 4.490 4.490 4.564 -0.074 RESID 43 (K): C 175.300 175.300 175.753 -0.453 RESID 43 (K): CA 55.000 55.000 54.841 0.159 RESID 43 (K): CB 34.000 34.000 32.631 1.369 RESID 44 (D): N 118.100 118.100 121.186 -3.086 RESID 44 (D): HA 4.870 4.870 4.891 -0.021 RESID 44 (D): C 174.000 174.000 175.783 -1.783 RESID 44 (D): CA 51.700 51.700 54.311 -2.611 RESID 44 (D): CB 42.900 42.900 42.596 0.304 RESID 45 (C): N 120.300 120.300 122.708 -2.408 RESID 45 (C): HA 3.630 3.630 4.291 -0.661 RESID 45 (C): C 177.100 177.100 174.870 2.230 RESID 45 (C): CA 60.600 60.600 57.308 3.292 RESID 45 (C): CB 31.800 31.800 24.443 7.357 RESID 46 (F): N 125.400 125.400 120.469 4.931 RESID 46 (F): HA 3.920 3.920 3.535 0.385 RESID 46 (F): C 175.600 175.600 175.688 -0.088 RESID 46 (F): CA 58.500 58.500 61.457 -2.957 RESID 46 (F): CB 39.400 39.400 36.152 3.248 RESID 47 (F): N 119.400 119.400 117.589 1.811 RESID 47 (F): HA 4.490 4.490 4.395 0.095 RESID 47 (F): C 177.100 177.100 176.282 0.818 RESID 47 (F): CA 59.400 59.400 60.561 -1.161 RESID 47 (F): CB 39.300 39.300 38.929 0.371 RESID 48 (C): N 117.300 117.300 112.893 4.407 RESID 48 (C): HA 5.090 5.090 4.795 0.295 RESID 48 (C): C 175.600 175.600 174.504 1.096 RESID 48 (C): CA 58.100 58.100 57.854 0.246 RESID 48 (C): CB 32.700 32.700 28.172 4.528 RESID 49 (K): N 117.100 117.100 118.886 -1.786 RESID 49 (K): HA 4.140 4.140 3.862 0.278 RESID 49 (K): C 174.900 174.900 175.774 -0.874 RESID 49 (K): CA 58.100 58.100 56.996 1.104 RESID 49 (K): CB 28.900 28.900 29.541 -0.641 RESID 50 (T): N 118.400 118.400 116.107 2.293 RESID 50 (T): HA 4.380 4.380 4.266 0.114 RESID 50 (T): C 174.900 174.900 174.809 0.091 RESID 50 (T): CA 63.700 63.700 63.163 0.537 RESID 50 (T): CB 68.800 68.800 69.457 -0.656 RESID 51 (T): N 126.000 126.000 123.303 2.697 RESID 51 (T): HA 4.090 4.090 4.223 -0.133 RESID 51 (T): C 174.300 174.300 174.628 -0.328 RESID 51 (T): CA 65.200 65.200 63.723 1.477 RESID 51 (T): CB 68.900 68.900 68.612 0.288 RESID 52 (I): N 129.100 129.100 128.989 0.111 RESID 52 (I): HA 4.240 4.240 3.851 0.389 RESID 52 (I): C 176.200 176.200 176.361 -0.161 RESID 52 (I): CA 61.700 61.700 62.501 -0.801 RESID 52 (I): CB 38.900 38.900 37.878 1.022 RESID 53 (V): N 128.900 128.900 129.007 -0.107 RESID 53 (V): HA 4.110 4.110 4.068 0.042 RESID 53 (V): C 176.400 176.400 176.159 0.241 RESID 53 (V): CA 63.900 63.900 64.464 -0.564 RESID 53 (V): CB 32.500 32.500 32.426 0.074 RESID 54 (S): N 113.100 113.100 113.659 -0.559 RESID 54 (S): HA 4.650 4.650 4.820 -0.170 RESID 54 (S): C 171.200 171.200 172.475 -1.275 RESID 54 (S): CA 57.600 57.600 58.151 -0.551 RESID 54 (S): CB 65.200 65.200 66.555 -1.355 RESID 55 (V): N 121.200 121.200 123.836 -2.636 RESID 55 (V): HA 4.790 4.790 4.828 -0.038 RESID 55 (V): C 175.600 175.600 175.630 -0.030 RESID 55 (V): CA 61.900 61.900 61.437 0.463 RESID 55 (V): CB 34.000 34.000 32.722 1.278 RESID 56 (E): N 126.900 126.900 128.144 -1.244 RESID 56 (E): HA 4.840 4.840 4.462 0.378 RESID 56 (E): C 175.900 175.900 175.557 0.343 RESID 56 (E): CA 53.800 53.800 55.253 -1.453 RESID 56 (E): CB 32.500 32.500 31.719 0.781 RESID 57 (D): N 121.900 121.900 123.684 -1.784 RESID 57 (D): HA 4.850 4.850 4.718 0.132 RESID 57 (D): C 175.700 175.700 175.840 -0.140 RESID 57 (D): CA 55.300 55.300 55.011 0.289 RESID 57 (D): CB 41.300 41.300 40.748 0.552 RESID 58 (W): N 123.400 123.400 127.326 -3.926 RESID 58 (W): HA 4.640 4.640 4.506 0.134 RESID 58 (W): C 174.300 174.300 175.472 -1.172 RESID 58 (W): CA 57.200 57.200 57.199 0.001 RESID 58 (W): CB 31.400 31.400 29.259 2.141 RESID 59 (E): N 125.300 125.300 127.666 -2.366 RESID 59 (E): HA 4.110 4.110 4.136 -0.026 RESID 59 (E): C 174.200 174.200 176.284 -2.084 RESID 59 (E): CA 55.000 55.000 55.885 -0.885 RESID 59 (E): CB 31.600 31.600 30.143 1.457 RESID 60 (K): N 122.700 122.700 123.785 -1.085 RESID 60 (K): HA 3.710 3.710 3.245 0.465 RESID 60 (K): C 176.000 176.000 176.716 -0.716 RESID 60 (K): CA 56.700 56.700 56.405 0.295 RESID 60 (K): CB 32.800 32.800 32.011 0.789 N HA C CA CB H RESID 3 (M): -2.315 0.136 ----- -0.629 -1.154 ----- RESID 4 (P): ----- -0.062 0.772 0.089 0.279 ----- RESID 5 (T): 1.591 0.164 -0.526 -0.605 1.802 ----- RESID 6 (S): -0.712 0.134 0.445 -0.710 0.557 ----- RESID 7 (E): 1.523 0.001 0.925 0.841 0.173 ----- RESID 8 (E): -2.731 -0.263 0.160 0.927 -0.068 ----- RESID 9 (D): -0.037 0.026 -0.321 -0.071 0.447 ----- RESID 10 (L): 0.858 -0.001 -1.106 -0.243 1.878 ----- RESID 11 (C): -1.790 -0.285 ----- 0.185 4.862 ----- RESID 12 (P): ----- -0.082 -1.516 -2.411 -0.441 ----- RESID 13 (I): 4.766 0.110 -0.416 -1.423 -2.354 ----- RESID 14 (C): 0.068 0.186 -0.554 -2.430 3.281 ----- RESID 15 (Y): 4.800 0.143 -1.065 -0.120 0.383 ----- RESID 16 (A): -1.788 0.498 -1.033 -0.846 1.866 ----- RESID 17 (H): 1.637 0.314 ----- 0.466 -0.673 ----- RESID 18 (P): ----- 0.049 0.503 -0.394 2.113 ----- RESID 19 (I): 0.628 -0.370 1.103 1.151 0.558 ----- RESID 20 (S): 2.008 0.341 -0.748 -1.152 -2.674 ----- RESID 21 (A): 4.354 0.229 -0.582 1.264 -0.050 ----- RESID 22 (V): 1.604 0.447 0.267 -0.714 -0.516 ----- RESID 23 (F): 2.619 0.564 1.583 -2.769 1.177 ----- RESID 24 (Q): -3.046 0.283 ----- -0.674 -3.132 ----- RESID 25 (P): ----- 0.125 2.794 1.466 4.423 ----- RESID 26 (C): 2.202 -0.182 0.228 2.220 1.934 ----- RESID 27 (G): 4.675 ----- 1.100 1.381 ----- ----- RESID 28 (H): -1.350 -0.017 -2.783 2.564 0.976 ----- RESID 29 (K): -9.513 0.606 0.181 0.529 2.318 ----- RESID 30 (S): -4.912 0.268 2.589 2.163 2.396 ----- RESID 31 (C): 2.811 0.204 1.042 2.556 1.738 ----- RESID 32 (K): 1.496 -0.111 -1.937 -0.809 0.327 ----- RESID 33 (A): 0.448 -0.083 1.515 1.178 -0.070 ----- RESID 34 (C): 2.383 -0.312 2.413 2.390 2.840 ----- RESID 35 (I): -2.868 0.278 -1.252 -3.521 -1.865 ----- RESID 36 (N): 5.060 -0.006 0.966 -0.193 -1.114 ----- RESID 37 (Q): -0.691 0.020 0.647 0.110 -0.548 ----- RESID 38 (H): 0.463 0.177 0.842 1.008 2.470 ----- RESID 39 (L): -2.580 0.356 -1.052 -1.380 -0.464 ----- RESID 40 (M): 0.950 0.095 0.024 0.289 -0.159 ----- RESID 41 (N): -4.802 0.262 -1.838 -0.745 0.797 ----- RESID 42 (N): -0.088 0.001 -0.960 0.350 0.157 ----- RESID 43 (K): -4.333 -0.074 -0.453 0.159 1.369 ----- RESID 44 (D): -3.086 -0.021 -1.783 -2.611 0.304 ----- RESID 45 (C): -2.408 -0.661 2.230 3.292 7.357 ----- RESID 46 (F): 4.931 0.385 -0.088 -2.957 3.248 ----- RESID 47 (F): 1.811 0.095 0.818 -1.161 0.371 ----- RESID 48 (C): 4.407 0.295 1.096 0.246 4.528 ----- RESID 49 (K): -1.786 0.278 -0.874 1.104 -0.641 ----- RESID 50 (T): 2.293 0.114 0.091 0.537 -0.656 ----- RESID 51 (T): 2.697 -0.133 -0.328 1.477 0.288 ----- RESID 52 (I): 0.111 0.389 -0.161 -0.801 1.022 ----- RESID 53 (V): -0.107 0.042 0.241 -0.564 0.074 ----- RESID 54 (S): -0.559 -0.170 -1.275 -0.551 -1.355 ----- RESID 55 (V): -2.636 -0.038 -0.030 0.463 1.278 ----- RESID 56 (E): -1.244 0.378 0.343 -1.453 0.781 ----- RESID 57 (D): -1.784 0.132 -0.140 0.289 0.552 ----- RESID 58 (W): -3.926 0.134 -1.172 0.001 2.141 ----- RESID 59 (E): -2.366 -0.026 -2.084 -0.885 1.457 ----- RESID 60 (K): -1.085 0.465 -0.716 0.295 0.789 ----- DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 54 Average Difference: 0.025 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: -0.099 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 55 Average Difference: 0.032 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 59 Average Difference: 0.033 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 58 Average Difference: -0.838 +/- 1.858 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.032 0.658 RESID 2 (H): C 174.600 174.600 174.574 0.026 RESID 2 (H): CA 56.100 56.100 55.506 0.594 RESID 2 (H): CB 30.400 30.400 29.713 0.687 RESID 3 (M): N 123.800 123.800 119.946 3.854 RESID 3 (M): HA 4.780 4.780 4.878 -0.098 RESID 3 (M): CA 53.100 53.100 52.608 0.492 RESID 3 (M): CB 32.100 32.100 32.605 -0.505 RESID 4 (P): HA 4.500 4.500 4.901 -0.401 RESID 4 (P): C 177.000 177.000 176.237 0.763 RESID 4 (P): CA 63.200 63.200 62.938 0.262 RESID 4 (P): CB 32.100 32.100 32.960 -0.860 RESID 5 (T): N 114.500 114.500 110.535 3.965 RESID 5 (T): HA 4.380 4.380 4.398 -0.018 RESID 5 (T): C 174.600 174.600 174.776 -0.176 RESID 5 (T): CA 61.600 61.600 62.766 -1.165 RESID 5 (T): CB 69.900 69.900 69.049 0.852 RESID 6 (S): N 118.200 118.200 120.042 -1.842 RESID 6 (S): HA 4.500 4.500 4.683 -0.183 RESID 6 (S): C 174.900 174.900 173.439 1.461 RESID 6 (S): CA 58.300 58.300 57.730 0.570 RESID 6 (S): CB 63.900 63.900 62.551 1.349 RESID 7 (E): N 123.100 123.100 125.053 -1.953 RESID 7 (E): HA 4.250 4.250 4.270 -0.020 RESID 7 (E): C 176.900 176.900 175.786 1.114 RESID 7 (E): CA 57.400 57.400 56.897 0.503 RESID 7 (E): CB 30.000 30.000 29.318 0.682 RESID 8 (E): N 120.200 120.200 126.206 -6.006 RESID 8 (E): HA 4.250 4.250 4.499 -0.249 RESID 8 (E): C 176.100 176.100 175.705 0.395 RESID 8 (E): CA 57.200 57.200 55.202 1.998 RESID 8 (E): CB 30.200 30.200 29.627 0.573 RESID 9 (D): N 120.300 120.300 119.014 1.286 RESID 9 (D): HA 4.690 4.690 4.232 0.458 RESID 9 (D): C 175.300 175.300 175.138 0.162 RESID 9 (D): CA 54.200 54.200 55.310 -1.110 RESID 9 (D): CB 41.300 41.300 40.314 0.986 RESID 10 (L): N 120.800 120.800 118.091 2.709 RESID 10 (L): HA 4.250 4.250 4.202 0.048 RESID 10 (L): C 175.900 175.900 177.050 -1.150 RESID 10 (L): CA 54.400 54.400 54.812 -0.412 RESID 10 (L): CB 44.300 44.300 41.954 2.346 RESID 11 (C): N 123.900 123.900 127.138 -3.238 RESID 11 (C): HA 4.180 4.180 4.377 -0.197 RESID 11 (C): CA 57.300 57.300 57.175 0.126 RESID 11 (C): CB 32.100 32.100 26.980 5.120 RESID 12 (P): HA 4.060 4.060 3.967 0.093 RESID 12 (P): C 174.900 174.900 176.828 -1.928 RESID 12 (P): CA 63.000 63.000 64.899 -1.899 RESID 12 (P): CB 31.300 31.300 31.657 -0.357 RESID 13 (I): N 121.300 121.300 115.567 5.733 RESID 13 (I): HA 3.930 3.930 3.705 0.225 RESID 13 (I): C 176.800 176.800 176.750 0.050 RESID 13 (I): CA 62.200 62.200 62.639 -0.439 RESID 13 (I): CB 35.500 35.500 37.796 -2.296 RESID 14 (C): N 116.200 116.200 115.182 1.018 RESID 14 (C): HA 4.690 4.690 4.601 0.089 RESID 14 (C): C 175.700 175.700 176.048 -0.348 RESID 14 (C): CA 58.000 58.000 59.308 -1.308 RESID 14 (C): CB 32.700 32.700 28.894 3.806 RESID 15 (Y): N 121.700 121.700 117.997 3.703 RESID 15 (Y): HA 4.180 4.180 3.937 0.243 RESID 15 (Y): C 175.300 175.300 176.410 -1.110 RESID 15 (Y): CA 60.500 60.500 61.414 -0.914 RESID 15 (Y): CB 36.400 36.400 36.147 0.253 RESID 16 (A): N 120.300 120.300 121.971 -1.671 RESID 16 (A): HA 4.640 4.640 4.128 0.512 RESID 16 (A): C 176.100 176.100 177.904 -1.804 RESID 16 (A): CA 52.500 52.500 53.779 -1.280 RESID 16 (A): CB 21.000 21.000 19.228 1.772 RESID 17 (H): N 116.700 116.700 116.782 -0.082 RESID 17 (H): HA 5.220 5.220 4.990 0.230 RESID 17 (H): CA 52.700 52.700 51.694 1.006 RESID 17 (H): CB 32.000 32.000 30.924 1.076 RESID 18 (P): HA 4.830 4.830 4.533 0.297 RESID 18 (P): C 176.800 176.800 176.488 0.312 RESID 18 (P): CA 62.300 62.300 62.450 -0.150 RESID 18 (P): CB 32.400 32.400 32.949 -0.549 RESID 19 (I): N 120.800 120.800 118.781 2.019 RESID 19 (I): HA 3.270 3.270 4.067 -0.797 RESID 19 (I): C 176.200 176.200 175.616 0.584 RESID 19 (I): CA 64.100 64.100 61.922 2.178 RESID 19 (I): CB 38.200 38.200 37.959 0.241 RESID 20 (S): N 117.000 117.000 120.887 -3.887 RESID 20 (S): HA 5.180 5.180 4.836 0.344 RESID 20 (S): C 172.600 172.600 173.713 -1.113 RESID 20 (S): CA 58.100 58.100 57.834 0.266 RESID 20 (S): CB 64.300 64.300 64.725 -0.425 RESID 21 (A): N 128.100 128.100 123.072 5.028 RESID 21 (A): HA 5.540 5.540 5.168 0.372 RESID 21 (A): C 174.000 174.000 174.552 -0.552 RESID 21 (A): CA 51.300 51.300 51.418 -0.118 RESID 21 (A): CB 22.900 22.900 22.742 0.157 RESID 22 (V): N 118.400 118.400 119.196 -0.796 RESID 22 (V): HA 4.680 4.680 4.342 0.338 RESID 22 (V): C 173.600 173.600 173.605 -0.005 RESID 22 (V): CA 58.700 58.700 60.301 -1.601 RESID 22 (V): CB 35.000 35.000 35.939 -0.939 RESID 23 (F): N 128.300 128.300 128.187 0.113 RESID 23 (F): HA 5.390 5.390 4.732 0.658 RESID 23 (F): C 176.300 176.300 175.213 1.087 RESID 23 (F): CA 52.900 52.900 55.562 -2.662 RESID 23 (F): CB 38.600 38.600 36.818 1.782 RESID 24 (Q): N 120.600 120.600 123.328 -2.728 RESID 24 (Q): HA 5.050 5.050 4.790 0.260 RESID 24 (Q): CA 52.400 52.400 53.638 -1.238 RESID 24 (Q): CB 28.500 28.500 30.108 -1.608 RESID 25 (P): HA 4.900 4.900 4.687 0.213 RESID 25 (P): C 178.800 178.800 176.057 2.743 RESID 25 (P): CA 64.300 64.300 63.162 1.138 RESID 25 (P): CB 35.300 35.300 31.480 3.820 RESID 26 (C): N 121.300 121.300 117.493 3.807 RESID 26 (C): HA 4.410 4.410 4.393 0.017 RESID 26 (C): C 176.400 176.400 176.152 0.248 RESID 26 (C): CA 61.900 61.900 60.088 1.812 RESID 26 (C): CB 31.400 31.400 27.194 4.206 RESID 27 (G): N 111.600 111.600 108.394 3.206 RESID 27 (G): C 174.800 174.800 173.454 1.346 RESID 27 (G): CA 46.100 46.100 45.330 0.770 RESID 28 (H): N 120.700 120.700 120.954 -0.254 RESID 28 (H): HA 4.350 4.350 4.155 0.195 RESID 28 (H): C 171.100 171.100 174.151 -3.051 RESID 28 (H): CA 60.100 60.100 56.278 3.822 RESID 28 (H): CB 31.600 31.600 30.130 1.470 RESID 29 (K): N 113.200 113.200 124.548 -11.348 RESID 29 (K): HA 4.760 4.760 4.320 0.440 RESID 29 (K): C 175.500 175.500 175.462 0.038 RESID 29 (K): CA 55.300 55.300 54.722 0.578 RESID 29 (K): CB 37.600 37.600 35.333 2.267 RESID 30 (S): N 110.400 110.400 114.718 -4.318 RESID 30 (S): HA 4.930 4.930 4.633 0.297 RESID 30 (S): C 174.900 174.900 172.315 2.585 RESID 30 (S): CA 58.900 58.900 57.105 1.795 RESID 30 (S): CB 67.500 67.500 65.073 2.427 RESID 31 (C): N 121.000 121.000 117.224 3.776 RESID 31 (C): HA 5.410 5.410 5.050 0.360 RESID 31 (C): C 177.500 177.500 176.660 0.840 RESID 31 (C): CA 59.100 59.100 57.479 1.621 RESID 31 (C): CB 31.900 31.900 30.161 1.739 RESID 32 (K): N 122.800 122.800 123.555 -0.755 RESID 32 (K): HA 3.890 3.890 4.111 -0.221 RESID 32 (K): C 176.900 176.900 178.688 -1.788 RESID 32 (K): CA 59.100 59.100 59.420 -0.320 RESID 32 (K): CB 32.500 32.500 32.522 -0.022 RESID 33 (A): N 122.100 122.100 120.746 1.354 RESID 33 (A): HA 4.130 4.130 4.189 -0.059 RESID 33 (A): C 181.500 181.500 179.812 1.688 RESID 33 (A): CA 55.900 55.900 54.896 1.004 RESID 33 (A): CB 18.100 18.100 17.958 0.142 RESID 34 (C): N 120.200 120.200 117.675 2.525 RESID 34 (C): HA 3.970 3.970 4.150 -0.180 RESID 34 (C): C 179.700 179.700 177.205 2.495 RESID 34 (C): CA 66.200 66.200 64.154 2.046 RESID 34 (C): CB 29.000 29.000 26.090 2.910 RESID 35 (I): N 118.100 118.100 120.065 -1.965 RESID 35 (I): HA 4.460 4.460 4.057 0.403 RESID 35 (I): C 175.900 175.900 177.141 -1.241 RESID 35 (I): CA 60.200 60.200 62.562 -2.362 RESID 35 (I): CB 36.500 36.500 38.336 -1.836 RESID 36 (N): N 122.900 122.900 119.021 3.879 RESID 36 (N): HA 4.390 4.390 4.450 -0.060 RESID 36 (N): C 178.400 178.400 177.144 1.256 RESID 36 (N): CA 56.200 56.200 56.367 -0.167 RESID 36 (N): CB 37.500 37.500 38.600 -1.100 RESID 37 (Q): N 117.600 117.600 117.654 -0.054 RESID 37 (Q): HA 4.120 4.120 4.180 -0.060 RESID 37 (Q): C 178.900 178.900 178.375 0.525 RESID 37 (Q): CA 58.600 58.600 58.041 0.559 RESID 37 (Q): CB 28.500 28.500 29.151 -0.651 RESID 38 (H): N 121.500 121.500 121.538 -0.038 RESID 38 (H): HA 4.390 4.390 4.297 0.093 RESID 38 (H): C 177.900 177.900 177.025 0.875 RESID 38 (H): CA 60.200 60.200 59.496 0.704 RESID 38 (H): CB 32.200 32.200 29.943 2.257 RESID 39 (L): N 116.100 116.100 118.311 -2.211 RESID 39 (L): HA 4.680 4.680 4.540 0.140 RESID 39 (L): C 177.700 177.700 178.267 -0.567 RESID 39 (L): CA 55.400 55.400 55.976 -0.576 RESID 39 (L): CB 41.100 41.100 41.658 -0.558 RESID 40 (M): N 117.400 117.400 118.079 -0.679 RESID 40 (M): HA 4.200 4.200 4.224 -0.024 RESID 40 (M): C 177.500 177.500 177.189 0.311 RESID 40 (M): CA 58.400 58.400 57.813 0.587 RESID 40 (M): CB 32.200 32.200 32.869 -0.669 RESID 41 (N): N 111.600 111.600 116.022 -4.422 RESID 41 (N): HA 4.960 4.960 4.708 0.252 RESID 41 (N): C 173.300 173.300 174.999 -1.699 RESID 41 (N): CA 53.000 53.000 53.467 -0.467 RESID 41 (N): CB 41.400 41.400 40.409 0.991 RESID 42 (N): N 117.800 117.800 120.851 -3.051 RESID 42 (N): HA 4.790 4.790 4.644 0.146 RESID 42 (N): C 173.200 173.200 173.402 -0.202 RESID 42 (N): CA 52.400 52.400 52.746 -0.346 RESID 42 (N): CB 41.900 41.900 38.779 3.121 RESID 43 (K): N 115.400 115.400 120.496 -5.096 RESID 43 (K): HA 4.490 4.490 4.406 0.084 RESID 43 (K): C 175.300 175.300 174.244 1.056 RESID 43 (K): CA 55.000 55.000 55.730 -0.730 RESID 43 (K): CB 34.000 34.000 32.766 1.234 RESID 44 (D): N 118.100 118.100 116.338 1.762 RESID 44 (D): HA 4.870 4.870 5.072 -0.202 RESID 44 (D): C 174.000 174.000 174.500 -0.500 RESID 44 (D): CA 51.700 51.700 52.771 -1.071 RESID 44 (D): CB 42.900 42.900 43.297 -0.397 RESID 45 (C): N 120.300 120.300 118.756 1.544 RESID 45 (C): HA 3.630 3.630 4.416 -0.786 RESID 45 (C): C 177.100 177.100 176.363 0.737 RESID 45 (C): CA 60.600 60.600 60.913 -0.313 RESID 45 (C): CB 31.800 31.800 27.448 4.352 RESID 46 (F): N 125.400 125.400 122.809 2.591 RESID 46 (F): HA 3.920 3.920 4.040 -0.120 RESID 46 (F): C 175.600 175.600 176.542 -0.942 RESID 46 (F): CA 58.500 58.500 61.318 -2.818 RESID 46 (F): CB 39.400 39.400 38.337 1.063 RESID 47 (F): N 119.400 119.400 117.396 2.004 RESID 47 (F): HA 4.490 4.490 4.358 0.132 RESID 47 (F): C 177.100 177.100 176.928 0.172 RESID 47 (F): CA 59.400 59.400 59.909 -0.509 RESID 47 (F): CB 39.300 39.300 38.027 1.273 RESID 48 (C): N 117.300 117.300 114.486 2.814 RESID 48 (C): HA 5.090 5.090 4.776 0.314 RESID 48 (C): C 175.600 175.600 175.299 0.301 RESID 48 (C): CA 58.100 58.100 57.880 0.220 RESID 48 (C): CB 32.700 32.700 28.806 3.894 RESID 49 (K): N 117.100 117.100 119.557 -2.457 RESID 49 (K): HA 4.140 4.140 4.291 -0.151 RESID 49 (K): C 174.900 174.900 175.301 -0.401 RESID 49 (K): CA 58.100 58.100 57.334 0.766 RESID 49 (K): CB 28.900 28.900 30.641 -1.741 RESID 50 (T): N 118.400 118.400 116.883 1.517 RESID 50 (T): HA 4.380 4.380 4.360 0.020 RESID 50 (T): C 174.900 174.900 174.672 0.228 RESID 50 (T): CA 63.700 63.700 63.367 0.333 RESID 50 (T): CB 68.800 68.800 69.619 -0.819 RESID 51 (T): N 126.000 126.000 123.167 2.833 RESID 51 (T): HA 4.090 4.090 4.415 -0.325 RESID 51 (T): C 174.300 174.300 174.534 -0.234 RESID 51 (T): CA 65.200 65.200 63.653 1.547 RESID 51 (T): CB 68.900 68.900 69.315 -0.415 RESID 52 (I): N 129.100 129.100 127.009 2.091 RESID 52 (I): HA 4.240 4.240 4.122 0.118 RESID 52 (I): C 176.200 176.200 175.698 0.502 RESID 52 (I): CA 61.700 61.700 61.188 0.512 RESID 52 (I): CB 38.900 38.900 38.520 0.380 RESID 53 (V): N 128.900 128.900 127.195 1.705 RESID 53 (V): HA 4.110 4.110 3.987 0.123 RESID 53 (V): C 176.400 176.400 175.885 0.515 RESID 53 (V): CA 63.900 63.900 64.632 -0.732 RESID 53 (V): CB 32.500 32.500 32.663 -0.163 RESID 54 (S): N 113.100 113.100 111.768 1.332 RESID 54 (S): HA 4.650 4.650 4.624 0.026 RESID 54 (S): C 171.200 171.200 172.505 -1.305 RESID 54 (S): CA 57.600 57.600 57.821 -0.221 RESID 54 (S): CB 65.200 65.200 65.799 -0.599 RESID 55 (V): N 121.200 121.200 123.753 -2.553 RESID 55 (V): HA 4.790 4.790 4.629 0.161 RESID 55 (V): C 175.600 175.600 175.961 -0.361 RESID 55 (V): CA 61.900 61.900 61.827 0.073 RESID 55 (V): CB 34.000 34.000 32.400 1.600 RESID 56 (E): N 126.900 126.900 129.122 -2.222 RESID 56 (E): HA 4.840 4.840 4.506 0.334 RESID 56 (E): C 175.900 175.900 175.813 0.087 RESID 56 (E): CA 53.800 53.800 54.850 -1.050 RESID 56 (E): CB 32.500 32.500 31.228 1.272 RESID 57 (D): N 121.900 121.900 122.942 -1.042 RESID 57 (D): HA 4.850 4.850 4.651 0.199 RESID 57 (D): C 175.700 175.700 175.742 -0.042 RESID 57 (D): CA 55.300 55.300 53.934 1.365 RESID 57 (D): CB 41.300 41.300 40.888 0.412 RESID 58 (W): N 123.400 123.400 127.806 -4.406 RESID 58 (W): HA 4.640 4.640 4.578 0.062 RESID 58 (W): C 174.300 174.300 175.329 -1.029 RESID 58 (W): CA 57.200 57.200 57.561 -0.361 RESID 58 (W): CB 31.400 31.400 29.775 1.625 RESID 59 (E): N 125.300 125.300 126.947 -1.647 RESID 59 (E): HA 4.110 4.110 4.086 0.024 RESID 59 (E): C 174.200 174.200 175.361 -1.161 RESID 59 (E): CA 55.000 55.000 56.029 -1.029 RESID 59 (E): CB 31.600 31.600 30.270 1.331 RESID 60 (K): N 122.700 122.700 120.516 2.184 RESID 60 (K): HA 3.710 3.710 3.641 0.069 RESID 60 (K): C 176.000 176.000 176.098 -0.098 RESID 60 (K): CA 56.700 56.700 57.081 -0.381 RESID 60 (K): CB 32.800 32.800 32.974 -0.174 N HA C CA CB H RESID 3 (M): 3.854 -0.098 ----- 0.492 -0.505 ----- RESID 4 (P): ----- -0.401 0.763 0.262 -0.860 ----- RESID 5 (T): 3.965 -0.018 -0.176 -1.165 0.852 ----- RESID 6 (S): -1.842 -0.183 1.461 0.570 1.349 ----- RESID 7 (E): -1.953 -0.020 1.114 0.503 0.682 ----- RESID 8 (E): -6.006 -0.249 0.395 1.998 0.573 ----- RESID 9 (D): 1.286 0.458 0.162 -1.110 0.986 ----- RESID 10 (L): 2.709 0.048 -1.150 -0.412 2.346 ----- RESID 11 (C): -3.238 -0.197 ----- 0.126 5.120 ----- RESID 12 (P): ----- 0.093 -1.928 -1.899 -0.357 ----- RESID 13 (I): 5.733 0.225 0.050 -0.439 -2.296 ----- RESID 14 (C): 1.018 0.089 -0.348 -1.308 3.806 ----- RESID 15 (Y): 3.703 0.243 -1.110 -0.914 0.253 ----- RESID 16 (A): -1.671 0.512 -1.804 -1.280 1.772 ----- RESID 17 (H): -0.082 0.230 ----- 1.006 1.076 ----- RESID 18 (P): ----- 0.297 0.312 -0.150 -0.549 ----- RESID 19 (I): 2.019 -0.797 0.584 2.178 0.241 ----- RESID 20 (S): -3.887 0.344 -1.113 0.266 -0.425 ----- RESID 21 (A): 5.028 0.372 -0.552 -0.118 0.157 ----- RESID 22 (V): -0.796 0.338 -0.005 -1.601 -0.939 ----- RESID 23 (F): 0.113 0.658 1.087 -2.662 1.782 ----- RESID 24 (Q): -2.728 0.260 ----- -1.238 -1.608 ----- RESID 25 (P): ----- 0.213 2.743 1.138 3.820 ----- RESID 26 (C): 3.807 0.017 0.248 1.812 4.206 ----- RESID 27 (G): 3.206 ----- 1.346 0.770 ----- ----- RESID 28 (H): -0.254 0.195 -3.051 3.822 1.470 ----- RESID 29 (K): -11.348 0.440 0.038 0.578 2.267 ----- RESID 30 (S): -4.318 0.297 2.585 1.795 2.427 ----- RESID 31 (C): 3.776 0.360 0.840 1.621 1.739 ----- RESID 32 (K): -0.755 -0.221 -1.788 -0.320 -0.022 ----- RESID 33 (A): 1.354 -0.059 1.688 1.004 0.142 ----- RESID 34 (C): 2.525 -0.180 2.495 2.046 2.910 ----- RESID 35 (I): -1.965 0.403 -1.241 -2.362 -1.836 ----- RESID 36 (N): 3.879 -0.060 1.256 -0.167 -1.100 ----- RESID 37 (Q): -0.054 -0.060 0.525 0.559 -0.651 ----- RESID 38 (H): -0.038 0.093 0.875 0.704 2.257 ----- RESID 39 (L): -2.211 0.140 -0.567 -0.576 -0.558 ----- RESID 40 (M): -0.679 -0.024 0.311 0.587 -0.669 ----- RESID 41 (N): -4.422 0.252 -1.699 -0.467 0.991 ----- RESID 42 (N): -3.051 0.146 -0.202 -0.346 3.121 ----- RESID 43 (K): -5.096 0.084 1.056 -0.730 1.234 ----- RESID 44 (D): 1.762 -0.202 -0.500 -1.071 -0.397 ----- RESID 45 (C): 1.544 -0.786 0.737 -0.313 4.352 ----- RESID 46 (F): 2.591 -0.120 -0.942 -2.818 1.063 ----- RESID 47 (F): 2.004 0.132 0.172 -0.509 1.273 ----- RESID 48 (C): 2.814 0.314 0.301 0.220 3.894 ----- RESID 49 (K): -2.457 -0.151 -0.401 0.766 -1.741 ----- RESID 50 (T): 1.517 0.020 0.228 0.333 -0.819 ----- RESID 51 (T): 2.833 -0.325 -0.234 1.547 -0.415 ----- RESID 52 (I): 2.091 0.118 0.502 0.512 0.380 ----- RESID 53 (V): 1.705 0.123 0.515 -0.732 -0.163 ----- RESID 54 (S): 1.332 0.026 -1.305 -0.221 -0.599 ----- RESID 55 (V): -2.553 0.161 -0.361 0.073 1.600 ----- RESID 56 (E): -2.222 0.334 0.087 -1.050 1.272 ----- RESID 57 (D): -1.042 0.199 -0.042 1.365 0.412 ----- RESID 58 (W): -4.406 0.062 -1.029 -0.361 1.625 ----- RESID 59 (E): -1.647 0.024 -1.161 -1.029 1.331 ----- RESID 60 (K): 2.184 0.069 -0.098 -0.381 -0.174 ----- DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 54 Average Difference: 0.007 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 59 Average Difference: -0.085 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 55 Average Difference: -0.031 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 59 Average Difference: -0.025 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.853 ppm Count: 58 Average Difference: -0.841 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.644 0.046 RESID 2 (H): C 174.600 174.600 173.972 0.628 RESID 2 (H): CA 56.100 56.100 56.374 -0.274 RESID 2 (H): CB 30.400 30.400 29.070 1.330 RESID 3 (M): N 123.800 123.800 123.177 0.623 RESID 3 (M): HA 4.780 4.780 4.712 0.068 RESID 3 (M): CA 53.100 53.100 52.706 0.394 RESID 3 (M): CB 32.100 32.100 34.005 -1.905 RESID 4 (P): HA 4.500 4.500 4.544 -0.044 RESID 4 (P): C 177.000 177.000 176.037 0.963 RESID 4 (P): CA 63.200 63.200 63.507 -0.307 RESID 4 (P): CB 32.100 32.100 31.410 0.690 RESID 5 (T): N 114.500 114.500 117.798 -3.298 RESID 5 (T): HA 4.380 4.380 4.368 0.012 RESID 5 (T): C 174.600 174.600 174.122 0.478 RESID 5 (T): CA 61.600 61.600 62.194 -0.594 RESID 5 (T): CB 69.900 69.900 69.819 0.082 RESID 6 (S): N 118.200 118.200 117.429 0.771 RESID 6 (S): HA 4.500 4.500 4.308 0.192 RESID 6 (S): C 174.900 174.900 173.619 1.281 RESID 6 (S): CA 58.300 58.300 59.643 -1.343 RESID 6 (S): CB 63.900 63.900 62.826 1.074 RESID 7 (E): N 123.100 123.100 125.282 -2.182 RESID 7 (E): HA 4.250 4.250 4.428 -0.178 RESID 7 (E): C 176.900 176.900 176.959 -0.059 RESID 7 (E): CA 57.400 57.400 55.958 1.442 RESID 7 (E): CB 30.000 30.000 30.442 -0.442 RESID 8 (E): N 120.200 120.200 122.775 -2.575 RESID 8 (E): HA 4.250 4.250 4.282 -0.032 RESID 8 (E): C 176.100 176.100 175.807 0.293 RESID 8 (E): CA 57.200 57.200 55.239 1.961 RESID 8 (E): CB 30.200 30.200 27.426 2.774 RESID 9 (D): N 120.300 120.300 119.357 0.943 RESID 9 (D): HA 4.690 4.690 4.151 0.539 RESID 9 (D): C 175.300 175.300 174.449 0.851 RESID 9 (D): CA 54.200 54.200 54.780 -0.580 RESID 9 (D): CB 41.300 41.300 40.467 0.834 RESID 10 (L): N 120.800 120.800 117.111 3.689 RESID 10 (L): HA 4.250 4.250 4.194 0.056 RESID 10 (L): C 175.900 175.900 176.805 -0.905 RESID 10 (L): CA 54.400 54.400 54.079 0.321 RESID 10 (L): CB 44.300 44.300 42.795 1.505 RESID 11 (C): N 123.900 123.900 122.535 1.365 RESID 11 (C): HA 4.180 4.180 4.305 -0.125 RESID 11 (C): CA 57.300 57.300 57.947 -0.647 RESID 11 (C): CB 32.100 32.100 27.012 5.088 RESID 12 (P): HA 4.060 4.060 4.129 -0.069 RESID 12 (P): C 174.900 174.900 176.758 -1.858 RESID 12 (P): CA 63.000 63.000 65.063 -2.063 RESID 12 (P): CB 31.300 31.300 31.771 -0.471 RESID 13 (I): N 121.300 121.300 116.337 4.963 RESID 13 (I): HA 3.930 3.930 4.068 -0.138 RESID 13 (I): C 176.800 176.800 177.592 -0.792 RESID 13 (I): CA 62.200 62.200 63.485 -1.285 RESID 13 (I): CB 35.500 35.500 37.957 -2.457 RESID 14 (C): N 116.200 116.200 116.680 -0.480 RESID 14 (C): HA 4.690 4.690 4.599 0.091 RESID 14 (C): C 175.700 175.700 176.592 -0.892 RESID 14 (C): CA 58.000 58.000 60.786 -2.786 RESID 14 (C): CB 32.700 32.700 28.997 3.703 RESID 15 (Y): N 121.700 121.700 116.605 5.095 RESID 15 (Y): HA 4.180 4.180 4.079 0.101 RESID 15 (Y): C 175.300 175.300 176.050 -0.750 RESID 15 (Y): CA 60.500 60.500 60.624 -0.124 RESID 15 (Y): CB 36.400 36.400 36.604 -0.204 RESID 16 (A): N 120.300 120.300 121.515 -1.215 RESID 16 (A): HA 4.640 4.640 4.122 0.518 RESID 16 (A): C 176.100 176.100 176.811 -0.711 RESID 16 (A): CA 52.500 52.500 53.223 -0.723 RESID 16 (A): CB 21.000 21.000 19.425 1.575 RESID 17 (H): N 116.700 116.700 114.757 1.943 RESID 17 (H): HA 5.220 5.220 4.959 0.261 RESID 17 (H): CA 52.700 52.700 52.822 -0.122 RESID 17 (H): CB 32.000 32.000 31.590 0.410 RESID 18 (P): HA 4.830 4.830 4.567 0.263 RESID 18 (P): C 176.800 176.800 175.956 0.844 RESID 18 (P): CA 62.300 62.300 62.542 -0.242 RESID 18 (P): CB 32.400 32.400 33.182 -0.782 RESID 19 (I): N 120.800 120.800 119.410 1.390 RESID 19 (I): HA 3.270 3.270 4.151 -0.881 RESID 19 (I): C 176.200 176.200 175.235 0.965 RESID 19 (I): CA 64.100 64.100 61.284 2.816 RESID 19 (I): CB 38.200 38.200 39.020 -0.820 RESID 20 (S): N 117.000 117.000 119.695 -2.695 RESID 20 (S): HA 5.180 5.180 5.225 -0.045 RESID 20 (S): C 172.600 172.600 173.215 -0.615 RESID 20 (S): CA 58.100 58.100 57.809 0.291 RESID 20 (S): CB 64.300 64.300 65.058 -0.758 RESID 21 (A): N 128.100 128.100 122.959 5.141 RESID 21 (A): HA 5.540 5.540 5.558 -0.018 RESID 21 (A): C 174.000 174.000 174.607 -0.607 RESID 21 (A): CA 51.300 51.300 51.559 -0.259 RESID 21 (A): CB 22.900 22.900 22.799 0.101 RESID 22 (V): N 118.400 118.400 121.046 -2.646 RESID 22 (V): HA 4.680 4.680 4.293 0.387 RESID 22 (V): C 173.600 173.600 173.542 0.058 RESID 22 (V): CA 58.700 58.700 59.171 -0.471 RESID 22 (V): CB 35.000 35.000 35.429 -0.429 RESID 23 (F): N 128.300 128.300 127.467 0.833 RESID 23 (F): HA 5.390 5.390 4.801 0.589 RESID 23 (F): C 176.300 176.300 174.982 1.318 RESID 23 (F): CA 52.900 52.900 55.307 -2.408 RESID 23 (F): CB 38.600 38.600 37.069 1.531 RESID 24 (Q): N 120.600 120.600 124.645 -4.045 RESID 24 (Q): HA 5.050 5.050 4.748 0.302 RESID 24 (Q): CA 52.400 52.400 53.611 -1.211 RESID 24 (Q): CB 28.500 28.500 30.712 -2.212 RESID 25 (P): HA 4.900 4.900 4.726 0.174 RESID 25 (P): C 178.800 178.800 176.028 2.772 RESID 25 (P): CA 64.300 64.300 62.572 1.728 RESID 25 (P): CB 35.300 35.300 31.661 3.639 RESID 26 (C): N 121.300 121.300 118.842 2.458 RESID 26 (C): HA 4.410 4.410 4.222 0.188 RESID 26 (C): C 176.400 176.400 175.840 0.560 RESID 26 (C): CA 61.900 61.900 60.635 1.265 RESID 26 (C): CB 31.400 31.400 27.846 3.554 RESID 27 (G): N 111.600 111.600 107.151 4.449 RESID 27 (G): C 174.800 174.800 173.084 1.716 RESID 27 (G): CA 46.100 46.100 44.723 1.377 RESID 28 (H): N 120.700 120.700 121.630 -0.930 RESID 28 (H): HA 4.350 4.350 4.276 0.074 RESID 28 (H): C 171.100 171.100 173.745 -2.645 RESID 28 (H): CA 60.100 60.100 56.314 3.786 RESID 28 (H): CB 31.600 31.600 30.642 0.958 RESID 29 (K): N 113.200 113.200 120.994 -7.794 RESID 29 (K): HA 4.760 4.760 4.117 0.643 RESID 29 (K): C 175.500 175.500 174.654 0.846 RESID 29 (K): CA 55.300 55.300 54.381 0.919 RESID 29 (K): CB 37.600 37.600 36.138 1.462 RESID 30 (S): N 110.400 110.400 114.563 -4.163 RESID 30 (S): HA 4.930 4.930 4.549 0.381 RESID 30 (S): C 174.900 174.900 172.125 2.775 RESID 30 (S): CA 58.900 58.900 56.986 1.914 RESID 30 (S): CB 67.500 67.500 65.624 1.876 RESID 31 (C): N 121.000 121.000 120.095 0.905 RESID 31 (C): HA 5.410 5.410 4.844 0.566 RESID 31 (C): C 177.500 177.500 176.388 1.112 RESID 31 (C): CA 59.100 59.100 57.909 1.191 RESID 31 (C): CB 31.900 31.900 29.673 2.227 RESID 32 (K): N 122.800 122.800 124.230 -1.430 RESID 32 (K): HA 3.890 3.890 3.999 -0.109 RESID 32 (K): C 176.900 176.900 178.205 -1.305 RESID 32 (K): CA 59.100 59.100 59.915 -0.815 RESID 32 (K): CB 32.500 32.500 32.215 0.284 RESID 33 (A): N 122.100 122.100 120.726 1.374 RESID 33 (A): HA 4.130 4.130 4.187 -0.057 RESID 33 (A): C 181.500 181.500 180.133 1.367 RESID 33 (A): CA 55.900 55.900 54.686 1.214 RESID 33 (A): CB 18.100 18.100 17.870 0.230 RESID 34 (C): N 120.200 120.200 117.926 2.274 RESID 34 (C): HA 3.970 3.970 4.266 -0.296 RESID 34 (C): C 179.700 179.700 177.026 2.674 RESID 34 (C): CA 66.200 66.200 63.927 2.273 RESID 34 (C): CB 29.000 29.000 26.271 2.729 RESID 35 (I): N 118.100 118.100 120.546 -2.446 RESID 35 (I): HA 4.460 4.460 4.076 0.384 RESID 35 (I): C 175.900 175.900 177.286 -1.386 RESID 35 (I): CA 60.200 60.200 63.262 -3.062 RESID 35 (I): CB 36.500 36.500 38.301 -1.801 RESID 36 (N): N 122.900 122.900 118.541 4.359 RESID 36 (N): HA 4.390 4.390 4.397 -0.007 RESID 36 (N): C 178.400 178.400 177.566 0.834 RESID 36 (N): CA 56.200 56.200 56.282 -0.082 RESID 36 (N): CB 37.500 37.500 38.396 -0.896 RESID 37 (Q): N 117.600 117.600 118.463 -0.863 RESID 37 (Q): HA 4.120 4.120 4.034 0.086 RESID 37 (Q): C 178.900 178.900 178.006 0.894 RESID 37 (Q): CA 58.600 58.600 58.615 -0.015 RESID 37 (Q): CB 28.500 28.500 28.945 -0.445 RESID 38 (H): N 121.500 121.500 119.890 1.610 RESID 38 (H): HA 4.390 4.390 4.258 0.132 RESID 38 (H): C 177.900 177.900 177.106 0.794 RESID 38 (H): CA 60.200 60.200 59.071 1.129 RESID 38 (H): CB 32.200 32.200 29.672 2.528 RESID 39 (L): N 116.100 116.100 117.269 -1.169 RESID 39 (L): HA 4.680 4.680 4.342 0.338 RESID 39 (L): C 177.700 177.700 177.664 0.036 RESID 39 (L): CA 55.400 55.400 56.192 -0.792 RESID 39 (L): CB 41.100 41.100 41.515 -0.415 RESID 40 (M): N 117.400 117.400 116.580 0.820 RESID 40 (M): HA 4.200 4.200 4.203 -0.003 RESID 40 (M): C 177.500 177.500 177.313 0.187 RESID 40 (M): CA 58.400 58.400 57.526 0.874 RESID 40 (M): CB 32.200 32.200 32.725 -0.525 RESID 41 (N): N 111.600 111.600 116.788 -5.188 RESID 41 (N): HA 4.960 4.960 4.562 0.398 RESID 41 (N): C 173.300 173.300 175.544 -2.244 RESID 41 (N): CA 53.000 53.000 54.421 -1.421 RESID 41 (N): CB 41.400 41.400 39.093 2.307 RESID 42 (N): N 117.800 117.800 117.412 0.388 RESID 42 (N): HA 4.790 4.790 4.816 -0.026 RESID 42 (N): C 173.200 173.200 173.465 -0.265 RESID 42 (N): CA 52.400 52.400 52.102 0.298 RESID 42 (N): CB 41.900 41.900 41.956 -0.056 RESID 43 (K): N 115.400 115.400 121.919 -6.519 RESID 43 (K): HA 4.490 4.490 4.361 0.129 RESID 43 (K): C 175.300 175.300 175.245 0.055 RESID 43 (K): CA 55.000 55.000 55.586 -0.586 RESID 43 (K): CB 34.000 34.000 32.555 1.445 RESID 44 (D): N 118.100 118.100 119.455 -1.355 RESID 44 (D): HA 4.870 4.870 4.910 -0.040 RESID 44 (D): C 174.000 174.000 175.976 -1.976 RESID 44 (D): CA 51.700 51.700 53.857 -2.157 RESID 44 (D): CB 42.900 42.900 43.183 -0.283 RESID 45 (C): N 120.300 120.300 121.923 -1.623 RESID 45 (C): HA 3.630 3.630 4.327 -0.697 RESID 45 (C): C 177.100 177.100 175.117 1.983 RESID 45 (C): CA 60.600 60.600 56.834 3.766 RESID 45 (C): CB 31.800 31.800 24.750 7.050 RESID 46 (F): N 125.400 125.400 119.986 5.414 RESID 46 (F): HA 3.920 3.920 3.461 0.459 RESID 46 (F): C 175.600 175.600 175.287 0.313 RESID 46 (F): CA 58.500 58.500 61.844 -3.344 RESID 46 (F): CB 39.400 39.400 36.115 3.285 RESID 47 (F): N 119.400 119.400 116.743 2.657 RESID 47 (F): HA 4.490 4.490 4.365 0.125 RESID 47 (F): C 177.100 177.100 177.642 -0.542 RESID 47 (F): CA 59.400 59.400 60.850 -1.450 RESID 47 (F): CB 39.300 39.300 38.605 0.695 RESID 48 (C): N 117.300 117.300 113.555 3.745 RESID 48 (C): HA 5.090 5.090 4.560 0.530 RESID 48 (C): C 175.600 175.600 174.985 0.615 RESID 48 (C): CA 58.100 58.100 58.328 -0.228 RESID 48 (C): CB 32.700 32.700 26.893 5.807 RESID 49 (K): N 117.100 117.100 117.769 -0.669 RESID 49 (K): HA 4.140 4.140 3.862 0.278 RESID 49 (K): C 174.900 174.900 175.618 -0.718 RESID 49 (K): CA 58.100 58.100 56.712 1.388 RESID 49 (K): CB 28.900 28.900 30.447 -1.546 RESID 50 (T): N 118.400 118.400 116.191 2.209 RESID 50 (T): HA 4.380 4.380 4.293 0.087 RESID 50 (T): C 174.900 174.900 175.141 -0.241 RESID 50 (T): CA 63.700 63.700 63.809 -0.109 RESID 50 (T): CB 68.800 68.800 69.383 -0.583 RESID 51 (T): N 126.000 126.000 122.899 3.101 RESID 51 (T): HA 4.090 4.090 4.335 -0.244 RESID 51 (T): C 174.300 174.300 174.672 -0.372 RESID 51 (T): CA 65.200 65.200 63.856 1.344 RESID 51 (T): CB 68.900 68.900 68.562 0.338 RESID 52 (I): N 129.100 129.100 128.140 0.960 RESID 52 (I): HA 4.240 4.240 3.798 0.442 RESID 52 (I): C 176.200 176.200 176.560 -0.360 RESID 52 (I): CA 61.700 61.700 62.168 -0.468 RESID 52 (I): CB 38.900 38.900 38.138 0.762 RESID 53 (V): N 128.900 128.900 126.637 2.263 RESID 53 (V): HA 4.110 4.110 3.924 0.186 RESID 53 (V): C 176.400 176.400 175.898 0.502 RESID 53 (V): CA 63.900 63.900 65.232 -1.332 RESID 53 (V): CB 32.500 32.500 32.522 -0.022 RESID 54 (S): N 113.100 113.100 111.461 1.639 RESID 54 (S): HA 4.650 4.650 4.771 -0.121 RESID 54 (S): C 171.200 171.200 172.268 -1.068 RESID 54 (S): CA 57.600 57.600 57.951 -0.351 RESID 54 (S): CB 65.200 65.200 66.532 -1.332 RESID 55 (V): N 121.200 121.200 122.839 -1.639 RESID 55 (V): HA 4.790 4.790 4.999 -0.209 RESID 55 (V): C 175.600 175.600 175.666 -0.066 RESID 55 (V): CA 61.900 61.900 61.117 0.783 RESID 55 (V): CB 34.000 34.000 33.194 0.806 RESID 56 (E): N 126.900 126.900 128.204 -1.304 RESID 56 (E): HA 4.840 4.840 4.564 0.276 RESID 56 (E): C 175.900 175.900 175.590 0.310 RESID 56 (E): CA 53.800 53.800 54.687 -0.887 RESID 56 (E): CB 32.500 32.500 31.890 0.610 RESID 57 (D): N 121.900 121.900 123.667 -1.767 RESID 57 (D): HA 4.850 4.850 4.883 -0.033 RESID 57 (D): C 175.700 175.700 176.139 -0.439 RESID 57 (D): CA 55.300 55.300 55.105 0.195 RESID 57 (D): CB 41.300 41.300 40.499 0.801 RESID 58 (W): N 123.400 123.400 127.306 -3.906 RESID 58 (W): HA 4.640 4.640 4.563 0.077 RESID 58 (W): C 174.300 174.300 175.204 -0.904 RESID 58 (W): CA 57.200 57.200 57.040 0.160 RESID 58 (W): CB 31.400 31.400 29.361 2.038 RESID 59 (E): N 125.300 125.300 127.301 -2.001 RESID 59 (E): HA 4.110 4.110 4.322 -0.212 RESID 59 (E): C 174.200 174.200 176.161 -1.961 RESID 59 (E): CA 55.000 55.000 55.663 -0.663 RESID 59 (E): CB 31.600 31.600 30.053 1.547 RESID 60 (K): N 122.700 122.700 124.058 -1.358 RESID 60 (K): HA 3.710 3.710 3.629 0.081 RESID 60 (K): C 176.000 176.000 176.657 -0.657 RESID 60 (K): CA 56.700 56.700 56.144 0.556 RESID 60 (K): CB 32.800 32.800 32.249 0.551 N HA C CA CB H RESID 3 (M): 0.623 0.068 ----- 0.394 -1.905 ----- RESID 4 (P): ----- -0.044 0.963 -0.307 0.690 ----- RESID 5 (T): -3.298 0.012 0.478 -0.594 0.082 ----- RESID 6 (S): 0.771 0.192 1.281 -1.343 1.074 ----- RESID 7 (E): -2.182 -0.178 -0.059 1.442 -0.442 ----- RESID 8 (E): -2.575 -0.032 0.293 1.961 2.774 ----- RESID 9 (D): 0.943 0.539 0.851 -0.580 0.834 ----- RESID 10 (L): 3.689 0.056 -0.905 0.321 1.505 ----- RESID 11 (C): 1.365 -0.125 ----- -0.647 5.088 ----- RESID 12 (P): ----- -0.069 -1.858 -2.063 -0.471 ----- RESID 13 (I): 4.963 -0.138 -0.792 -1.285 -2.457 ----- RESID 14 (C): -0.480 0.091 -0.892 -2.786 3.703 ----- RESID 15 (Y): 5.095 0.101 -0.750 -0.124 -0.204 ----- RESID 16 (A): -1.215 0.518 -0.711 -0.723 1.575 ----- RESID 17 (H): 1.943 0.261 ----- -0.122 0.410 ----- RESID 18 (P): ----- 0.263 0.844 -0.242 -0.782 ----- RESID 19 (I): 1.390 -0.881 0.965 2.816 -0.820 ----- RESID 20 (S): -2.695 -0.045 -0.615 0.291 -0.758 ----- RESID 21 (A): 5.141 -0.018 -0.607 -0.259 0.101 ----- RESID 22 (V): -2.646 0.387 0.058 -0.471 -0.429 ----- RESID 23 (F): 0.833 0.589 1.318 -2.408 1.531 ----- RESID 24 (Q): -4.045 0.302 ----- -1.211 -2.212 ----- RESID 25 (P): ----- 0.174 2.772 1.728 3.639 ----- RESID 26 (C): 2.458 0.188 0.560 1.265 3.554 ----- RESID 27 (G): 4.449 ----- 1.716 1.377 ----- ----- RESID 28 (H): -0.930 0.074 -2.645 3.786 0.958 ----- RESID 29 (K): -7.794 0.643 0.846 0.919 1.462 ----- RESID 30 (S): -4.163 0.381 2.775 1.914 1.876 ----- RESID 31 (C): 0.905 0.566 1.112 1.191 2.227 ----- RESID 32 (K): -1.430 -0.109 -1.305 -0.815 0.284 ----- RESID 33 (A): 1.374 -0.057 1.367 1.214 0.230 ----- RESID 34 (C): 2.274 -0.296 2.674 2.273 2.729 ----- RESID 35 (I): -2.446 0.384 -1.386 -3.062 -1.801 ----- RESID 36 (N): 4.359 -0.007 0.834 -0.082 -0.896 ----- RESID 37 (Q): -0.863 0.086 0.894 -0.015 -0.445 ----- RESID 38 (H): 1.610 0.132 0.794 1.129 2.528 ----- RESID 39 (L): -1.169 0.338 0.036 -0.792 -0.415 ----- RESID 40 (M): 0.820 -0.003 0.187 0.874 -0.525 ----- RESID 41 (N): -5.188 0.398 -2.244 -1.421 2.307 ----- RESID 42 (N): 0.388 -0.026 -0.265 0.298 -0.056 ----- RESID 43 (K): -6.519 0.129 0.055 -0.586 1.445 ----- RESID 44 (D): -1.355 -0.040 -1.976 -2.157 -0.283 ----- RESID 45 (C): -1.623 -0.697 1.983 3.766 7.050 ----- RESID 46 (F): 5.414 0.459 0.313 -3.344 3.285 ----- RESID 47 (F): 2.657 0.125 -0.542 -1.450 0.695 ----- RESID 48 (C): 3.745 0.530 0.615 -0.228 5.807 ----- RESID 49 (K): -0.669 0.278 -0.718 1.388 -1.546 ----- RESID 50 (T): 2.209 0.087 -0.241 -0.109 -0.583 ----- RESID 51 (T): 3.101 -0.244 -0.372 1.344 0.338 ----- RESID 52 (I): 0.960 0.442 -0.360 -0.468 0.762 ----- RESID 53 (V): 2.263 0.186 0.502 -1.332 -0.022 ----- RESID 54 (S): 1.639 -0.121 -1.068 -0.351 -1.332 ----- RESID 55 (V): -1.639 -0.209 -0.066 0.783 0.806 ----- RESID 56 (E): -1.304 0.276 0.310 -0.887 0.610 ----- RESID 57 (D): -1.767 -0.033 -0.439 0.195 0.801 ----- RESID 58 (W): -3.906 0.077 -0.904 0.160 2.038 ----- RESID 59 (E): -2.001 -0.212 -1.961 -0.663 1.547 ----- RESID 60 (K): -1.358 0.081 -0.657 0.556 0.551 ----- DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 54 Average Difference: -0.039 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 59 Average Difference: -0.099 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 55 Average Difference: -0.067 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 59 Average Difference: -0.003 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 2.067 ppm Count: 58 Average Difference: -0.859 +/- 1.896 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.664 0.026 RESID 2 (H): C 174.600 174.600 173.432 1.168 RESID 2 (H): CA 56.100 56.100 56.409 -0.309 RESID 2 (H): CB 30.400 30.400 30.066 0.334 RESID 3 (M): N 123.800 123.800 123.101 0.699 RESID 3 (M): HA 4.780 4.780 4.209 0.571 RESID 3 (M): CA 53.100 53.100 54.904 -1.804 RESID 3 (M): CB 32.100 32.100 32.135 -0.035 RESID 4 (P): HA 4.500 4.500 4.544 -0.044 RESID 4 (P): C 177.000 177.000 176.582 0.418 RESID 4 (P): CA 63.200 63.200 62.859 0.341 RESID 4 (P): CB 32.100 32.100 30.655 1.445 RESID 5 (T): N 114.500 114.500 116.386 -1.886 RESID 5 (T): HA 4.380 4.380 3.916 0.464 RESID 5 (T): C 174.600 174.600 173.776 0.824 RESID 5 (T): CA 61.600 61.600 62.976 -1.376 RESID 5 (T): CB 69.900 69.900 68.309 1.591 RESID 6 (S): N 118.200 118.200 115.494 2.706 RESID 6 (S): HA 4.500 4.500 4.416 0.084 RESID 6 (S): C 174.900 174.900 174.803 0.097 RESID 6 (S): CA 58.300 58.300 58.699 -0.399 RESID 6 (S): CB 63.900 63.900 64.209 -0.309 RESID 7 (E): N 123.100 123.100 123.726 -0.626 RESID 7 (E): HA 4.250 4.250 4.361 -0.111 RESID 7 (E): C 176.900 176.900 177.182 -0.282 RESID 7 (E): CA 57.400 57.400 56.505 0.895 RESID 7 (E): CB 30.000 30.000 30.231 -0.231 RESID 8 (E): N 120.200 120.200 121.551 -1.351 RESID 8 (E): HA 4.250 4.250 4.237 0.013 RESID 8 (E): C 176.100 176.100 176.096 0.004 RESID 8 (E): CA 57.200 57.200 57.308 -0.108 RESID 8 (E): CB 30.200 30.200 29.757 0.443 RESID 9 (D): N 120.300 120.300 119.382 0.918 RESID 9 (D): HA 4.690 4.690 4.607 0.083 RESID 9 (D): C 175.300 175.300 174.807 0.493 RESID 9 (D): CA 54.200 54.200 54.445 -0.245 RESID 9 (D): CB 41.300 41.300 39.976 1.324 RESID 10 (L): N 120.800 120.800 119.851 0.949 RESID 10 (L): HA 4.250 4.250 4.121 0.129 RESID 10 (L): C 175.900 175.900 177.473 -1.573 RESID 10 (L): CA 54.400 54.400 54.810 -0.410 RESID 10 (L): CB 44.300 44.300 42.423 1.877 RESID 11 (C): N 123.900 123.900 125.773 -1.873 RESID 11 (C): HA 4.180 4.180 4.442 -0.262 RESID 11 (C): CA 57.300 57.300 57.155 0.145 RESID 11 (C): CB 32.100 32.100 27.132 4.968 RESID 12 (P): HA 4.060 4.060 4.021 0.039 RESID 12 (P): C 174.900 174.900 177.118 -2.218 RESID 12 (P): CA 63.000 63.000 65.218 -2.218 RESID 12 (P): CB 31.300 31.300 31.553 -0.253 RESID 13 (I): N 121.300 121.300 116.425 4.875 RESID 13 (I): HA 3.930 3.930 3.751 0.179 RESID 13 (I): C 176.800 176.800 176.882 -0.082 RESID 13 (I): CA 62.200 62.200 63.329 -1.129 RESID 13 (I): CB 35.500 35.500 37.684 -2.184 RESID 14 (C): N 116.200 116.200 115.547 0.653 RESID 14 (C): HA 4.690 4.690 4.520 0.170 RESID 14 (C): C 175.700 175.700 175.997 -0.297 RESID 14 (C): CA 58.000 58.000 59.878 -1.878 RESID 14 (C): CB 32.700 32.700 30.074 2.626 RESID 15 (Y): N 121.700 121.700 116.908 4.792 RESID 15 (Y): HA 4.180 4.180 4.140 0.040 RESID 15 (Y): C 175.300 175.300 176.359 -1.059 RESID 15 (Y): CA 60.500 60.500 60.506 -0.006 RESID 15 (Y): CB 36.400 36.400 35.951 0.449 RESID 16 (A): N 120.300 120.300 121.974 -1.674 RESID 16 (A): HA 4.640 4.640 4.195 0.445 RESID 16 (A): C 176.100 176.100 177.690 -1.590 RESID 16 (A): CA 52.500 52.500 53.818 -1.318 RESID 16 (A): CB 21.000 21.000 19.536 1.464 RESID 17 (H): N 116.700 116.700 115.285 1.415 RESID 17 (H): HA 5.220 5.220 5.021 0.199 RESID 17 (H): CA 52.700 52.700 52.213 0.487 RESID 17 (H): CB 32.000 32.000 31.528 0.472 RESID 18 (P): HA 4.830 4.830 4.637 0.193 RESID 18 (P): C 176.800 176.800 176.124 0.676 RESID 18 (P): CA 62.300 62.300 62.633 -0.333 RESID 18 (P): CB 32.400 32.400 33.092 -0.692 RESID 19 (I): N 120.800 120.800 119.414 1.386 RESID 19 (I): HA 3.270 3.270 4.049 -0.779 RESID 19 (I): C 176.200 176.200 175.654 0.546 RESID 19 (I): CA 64.100 64.100 61.690 2.410 RESID 19 (I): CB 38.200 38.200 38.619 -0.419 RESID 20 (S): N 117.000 117.000 119.222 -2.222 RESID 20 (S): HA 5.180 5.180 4.735 0.445 RESID 20 (S): C 172.600 172.600 173.643 -1.043 RESID 20 (S): CA 58.100 58.100 58.418 -0.318 RESID 20 (S): CB 64.300 64.300 65.972 -1.673 RESID 21 (A): N 128.100 128.100 123.971 4.129 RESID 21 (A): HA 5.540 5.540 5.122 0.418 RESID 21 (A): C 174.000 174.000 174.291 -0.291 RESID 21 (A): CA 51.300 51.300 51.217 0.083 RESID 21 (A): CB 22.900 22.900 22.088 0.812 RESID 22 (V): N 118.400 118.400 121.439 -3.039 RESID 22 (V): HA 4.680 4.680 4.319 0.361 RESID 22 (V): C 173.600 173.600 173.601 -0.001 RESID 22 (V): CA 58.700 58.700 58.973 -0.273 RESID 22 (V): CB 35.000 35.000 34.822 0.178 RESID 23 (F): N 128.300 128.300 126.242 2.058 RESID 23 (F): HA 5.390 5.390 5.182 0.208 RESID 23 (F): C 176.300 176.300 174.951 1.349 RESID 23 (F): CA 52.900 52.900 55.278 -2.378 RESID 23 (F): CB 38.600 38.600 37.632 0.968 RESID 24 (Q): N 120.600 120.600 123.786 -3.186 RESID 24 (Q): HA 5.050 5.050 4.682 0.368 RESID 24 (Q): CA 52.400 52.400 53.346 -0.946 RESID 24 (Q): CB 28.500 28.500 31.523 -3.023 RESID 25 (P): HA 4.900 4.900 4.648 0.252 RESID 25 (P): C 178.800 178.800 176.619 2.181 RESID 25 (P): CA 64.300 64.300 63.233 1.067 RESID 25 (P): CB 35.300 35.300 31.387 3.913 RESID 26 (C): N 121.300 121.300 119.704 1.596 RESID 26 (C): HA 4.410 4.410 4.247 0.163 RESID 26 (C): C 176.400 176.400 176.522 -0.122 RESID 26 (C): CA 61.900 61.900 60.566 1.334 RESID 26 (C): CB 31.400 31.400 28.013 3.387 RESID 27 (G): N 111.600 111.600 106.439 5.161 RESID 27 (G): C 174.800 174.800 173.280 1.520 RESID 27 (G): CA 46.100 46.100 44.714 1.386 RESID 28 (H): N 120.700 120.700 122.250 -1.550 RESID 28 (H): HA 4.350 4.350 4.361 -0.011 RESID 28 (H): C 171.100 171.100 174.086 -2.986 RESID 28 (H): CA 60.100 60.100 57.637 2.463 RESID 28 (H): CB 31.600 31.600 30.620 0.980 RESID 29 (K): N 113.200 113.200 122.425 -9.225 RESID 29 (K): HA 4.760 4.760 4.725 0.035 RESID 29 (K): C 175.500 175.500 175.846 -0.346 RESID 29 (K): CA 55.300 55.300 54.685 0.615 RESID 29 (K): CB 37.600 37.600 35.330 2.270 RESID 30 (S): N 110.400 110.400 114.075 -3.675 RESID 30 (S): HA 4.930 4.930 4.628 0.302 RESID 30 (S): C 174.900 174.900 172.516 2.384 RESID 30 (S): CA 58.900 58.900 57.153 1.747 RESID 30 (S): CB 67.500 67.500 65.754 1.746 RESID 31 (C): N 121.000 121.000 118.106 2.894 RESID 31 (C): HA 5.410 5.410 4.795 0.615 RESID 31 (C): C 177.500 177.500 176.627 0.873 RESID 31 (C): CA 59.100 59.100 58.458 0.642 RESID 31 (C): CB 31.900 31.900 29.081 2.819 RESID 32 (K): N 122.800 122.800 125.563 -2.763 RESID 32 (K): HA 3.890 3.890 4.075 -0.185 RESID 32 (K): C 176.900 176.900 177.894 -0.994 RESID 32 (K): CA 59.100 59.100 59.596 -0.496 RESID 32 (K): CB 32.500 32.500 32.335 0.165 RESID 33 (A): N 122.100 122.100 121.212 0.888 RESID 33 (A): HA 4.130 4.130 4.183 -0.053 RESID 33 (A): C 181.500 181.500 179.392 2.108 RESID 33 (A): CA 55.900 55.900 54.730 1.170 RESID 33 (A): CB 18.100 18.100 17.815 0.285 RESID 34 (C): N 120.200 120.200 117.852 2.348 RESID 34 (C): HA 3.970 3.970 4.202 -0.232 RESID 34 (C): C 179.700 179.700 177.238 2.462 RESID 34 (C): CA 66.200 66.200 63.794 2.406 RESID 34 (C): CB 29.000 29.000 25.917 3.083 RESID 35 (I): N 118.100 118.100 120.308 -2.208 RESID 35 (I): HA 4.460 4.460 4.073 0.387 RESID 35 (I): C 175.900 175.900 177.202 -1.302 RESID 35 (I): CA 60.200 60.200 63.258 -3.058 RESID 35 (I): CB 36.500 36.500 38.326 -1.826 RESID 36 (N): N 122.900 122.900 118.860 4.040 RESID 36 (N): HA 4.390 4.390 4.390 -0.000 RESID 36 (N): C 178.400 178.400 177.357 1.043 RESID 36 (N): CA 56.200 56.200 56.376 -0.176 RESID 36 (N): CB 37.500 37.500 38.639 -1.139 RESID 37 (Q): N 117.600 117.600 116.323 1.277 RESID 37 (Q): HA 4.120 4.120 4.171 -0.051 RESID 37 (Q): C 178.900 178.900 177.887 1.013 RESID 37 (Q): CA 58.600 58.600 57.991 0.609 RESID 37 (Q): CB 28.500 28.500 29.065 -0.565 RESID 38 (H): N 121.500 121.500 119.582 1.918 RESID 38 (H): HA 4.390 4.390 4.436 -0.046 RESID 38 (H): C 177.900 177.900 176.122 1.778 RESID 38 (H): CA 60.200 60.200 58.894 1.306 RESID 38 (H): CB 32.200 32.200 30.523 1.677 RESID 39 (L): N 116.100 116.100 118.460 -2.360 RESID 39 (L): HA 4.680 4.680 4.465 0.215 RESID 39 (L): C 177.700 177.700 177.738 -0.038 RESID 39 (L): CA 55.400 55.400 56.537 -1.137 RESID 39 (L): CB 41.100 41.100 41.767 -0.667 RESID 40 (M): N 117.400 117.400 116.132 1.268 RESID 40 (M): HA 4.200 4.200 4.370 -0.170 RESID 40 (M): C 177.500 177.500 176.421 1.079 RESID 40 (M): CA 58.400 58.400 56.319 2.080 RESID 40 (M): CB 32.200 32.200 31.407 0.793 RESID 41 (N): N 111.600 111.600 117.390 -5.790 RESID 41 (N): HA 4.960 4.960 4.726 0.234 RESID 41 (N): C 173.300 173.300 174.920 -1.620 RESID 41 (N): CA 53.000 53.000 53.582 -0.582 RESID 41 (N): CB 41.400 41.400 41.273 0.127 RESID 42 (N): N 117.800 117.800 119.596 -1.796 RESID 42 (N): HA 4.790 4.790 4.770 0.020 RESID 42 (N): C 173.200 173.200 172.929 0.271 RESID 42 (N): CA 52.400 52.400 52.310 0.090 RESID 42 (N): CB 41.900 41.900 40.400 1.500 RESID 43 (K): N 115.400 115.400 121.321 -5.921 RESID 43 (K): HA 4.490 4.490 4.492 -0.002 RESID 43 (K): C 175.300 175.300 174.243 1.057 RESID 43 (K): CA 55.000 55.000 55.439 -0.439 RESID 43 (K): CB 34.000 34.000 32.788 1.212 RESID 44 (D): N 118.100 118.100 120.926 -2.826 RESID 44 (D): HA 4.870 4.870 4.932 -0.062 RESID 44 (D): C 174.000 174.000 173.766 0.234 RESID 44 (D): CA 51.700 51.700 53.287 -1.587 RESID 44 (D): CB 42.900 42.900 45.129 -2.229 RESID 45 (C): N 120.300 120.300 121.223 -0.923 RESID 45 (C): HA 3.630 3.630 4.200 -0.570 RESID 45 (C): C 177.100 177.100 175.129 1.971 RESID 45 (C): CA 60.600 60.600 57.469 3.131 RESID 45 (C): CB 31.800 31.800 25.706 6.093 RESID 46 (F): N 125.400 125.400 117.856 7.544 RESID 46 (F): HA 3.920 3.920 3.652 0.268 RESID 46 (F): C 175.600 175.600 176.155 -0.555 RESID 46 (F): CA 58.500 58.500 60.812 -2.312 RESID 46 (F): CB 39.400 39.400 36.793 2.607 RESID 47 (F): N 119.400 119.400 121.406 -2.006 RESID 47 (F): HA 4.490 4.490 4.470 0.020 RESID 47 (F): C 177.100 177.100 176.051 1.049 RESID 47 (F): CA 59.400 59.400 58.812 0.588 RESID 47 (F): CB 39.300 39.300 37.386 1.914 RESID 48 (C): N 117.300 117.300 112.814 4.486 RESID 48 (C): HA 5.090 5.090 4.483 0.607 RESID 48 (C): C 175.600 175.600 174.393 1.207 RESID 48 (C): CA 58.100 58.100 59.354 -1.254 RESID 48 (C): CB 32.700 32.700 29.627 3.073 RESID 49 (K): N 117.100 117.100 120.075 -2.975 RESID 49 (K): HA 4.140 4.140 3.826 0.314 RESID 49 (K): C 174.900 174.900 175.961 -1.061 RESID 49 (K): CA 58.100 58.100 57.006 1.094 RESID 49 (K): CB 28.900 28.900 30.024 -1.125 RESID 50 (T): N 118.400 118.400 117.258 1.142 RESID 50 (T): HA 4.380 4.380 4.261 0.119 RESID 50 (T): C 174.900 174.900 174.885 0.015 RESID 50 (T): CA 63.700 63.700 63.059 0.641 RESID 50 (T): CB 68.800 68.800 69.506 -0.706 RESID 51 (T): N 126.000 126.000 122.888 3.112 RESID 51 (T): HA 4.090 4.090 4.333 -0.243 RESID 51 (T): C 174.300 174.300 175.012 -0.712 RESID 51 (T): CA 65.200 65.200 63.743 1.457 RESID 51 (T): CB 68.900 68.900 69.178 -0.278 RESID 52 (I): N 129.100 129.100 128.212 0.888 RESID 52 (I): HA 4.240 4.240 3.806 0.434 RESID 52 (I): C 176.200 176.200 175.624 0.576 RESID 52 (I): CA 61.700 61.700 61.316 0.384 RESID 52 (I): CB 38.900 38.900 35.623 3.277 RESID 53 (V): N 128.900 128.900 127.875 1.025 RESID 53 (V): HA 4.110 4.110 4.074 0.036 RESID 53 (V): C 176.400 176.400 176.553 -0.153 RESID 53 (V): CA 63.900 63.900 64.255 -0.355 RESID 53 (V): CB 32.500 32.500 32.539 -0.039 RESID 54 (S): N 113.100 113.100 113.160 -0.060 RESID 54 (S): HA 4.650 4.650 4.779 -0.129 RESID 54 (S): C 171.200 171.200 172.274 -1.074 RESID 54 (S): CA 57.600 57.600 57.832 -0.232 RESID 54 (S): CB 65.200 65.200 66.185 -0.985 RESID 55 (V): N 121.200 121.200 124.552 -3.352 RESID 55 (V): HA 4.790 4.790 4.550 0.240 RESID 55 (V): C 175.600 175.600 175.828 -0.228 RESID 55 (V): CA 61.900 61.900 62.049 -0.149 RESID 55 (V): CB 34.000 34.000 32.372 1.628 RESID 56 (E): N 126.900 126.900 128.422 -1.522 RESID 56 (E): HA 4.840 4.840 4.566 0.274 RESID 56 (E): C 175.900 175.900 175.270 0.630 RESID 56 (E): CA 53.800 53.800 54.217 -0.417 RESID 56 (E): CB 32.500 32.500 32.225 0.275 RESID 57 (D): N 121.900 121.900 123.246 -1.346 RESID 57 (D): HA 4.850 4.850 4.815 0.035 RESID 57 (D): C 175.700 175.700 175.590 0.110 RESID 57 (D): CA 55.300 55.300 55.087 0.214 RESID 57 (D): CB 41.300 41.300 41.076 0.224 RESID 58 (W): N 123.400 123.400 126.419 -3.019 RESID 58 (W): HA 4.640 4.640 4.574 0.066 RESID 58 (W): C 174.300 174.300 175.129 -0.829 RESID 58 (W): CA 57.200 57.200 57.767 -0.567 RESID 58 (W): CB 31.400 31.400 30.474 0.926 RESID 59 (E): N 125.300 125.300 125.754 -0.454 RESID 59 (E): HA 4.110 4.110 4.191 -0.081 RESID 59 (E): C 174.200 174.200 174.922 -0.722 RESID 59 (E): CA 55.000 55.000 54.739 0.261 RESID 59 (E): CB 31.600 31.600 31.497 0.103 RESID 60 (K): N 122.700 122.700 122.327 0.373 RESID 60 (K): HA 3.710 3.710 3.521 0.189 RESID 60 (K): C 176.000 176.000 175.809 0.191 RESID 60 (K): CA 56.700 56.700 56.057 0.643 RESID 60 (K): CB 32.800 32.800 31.364 1.436 N HA C CA CB H RESID 3 (M): 0.699 0.571 ----- -1.804 -0.035 ----- RESID 4 (P): ----- -0.044 0.418 0.341 1.445 ----- RESID 5 (T): -1.886 0.464 0.824 -1.376 1.591 ----- RESID 6 (S): 2.706 0.084 0.097 -0.399 -0.309 ----- RESID 7 (E): -0.626 -0.111 -0.282 0.895 -0.231 ----- RESID 8 (E): -1.351 0.013 0.004 -0.108 0.443 ----- RESID 9 (D): 0.918 0.083 0.493 -0.245 1.324 ----- RESID 10 (L): 0.949 0.129 -1.573 -0.410 1.877 ----- RESID 11 (C): -1.873 -0.262 ----- 0.145 4.968 ----- RESID 12 (P): ----- 0.039 -2.218 -2.218 -0.253 ----- RESID 13 (I): 4.875 0.179 -0.082 -1.129 -2.184 ----- RESID 14 (C): 0.653 0.170 -0.297 -1.878 2.626 ----- RESID 15 (Y): 4.792 0.040 -1.059 -0.006 0.449 ----- RESID 16 (A): -1.674 0.445 -1.590 -1.318 1.464 ----- RESID 17 (H): 1.415 0.199 ----- 0.487 0.472 ----- RESID 18 (P): ----- 0.193 0.676 -0.333 -0.692 ----- RESID 19 (I): 1.386 -0.779 0.546 2.410 -0.419 ----- RESID 20 (S): -2.222 0.445 -1.043 -0.318 -1.673 ----- RESID 21 (A): 4.129 0.418 -0.291 0.083 0.812 ----- RESID 22 (V): -3.039 0.361 -0.001 -0.273 0.178 ----- RESID 23 (F): 2.058 0.208 1.349 -2.378 0.968 ----- RESID 24 (Q): -3.186 0.368 ----- -0.946 -3.023 ----- RESID 25 (P): ----- 0.252 2.181 1.067 3.913 ----- RESID 26 (C): 1.596 0.163 -0.122 1.334 3.387 ----- RESID 27 (G): 5.161 ----- 1.520 1.386 ----- ----- RESID 28 (H): -1.550 -0.011 -2.986 2.463 0.980 ----- RESID 29 (K): -9.225 0.035 -0.346 0.615 2.270 ----- RESID 30 (S): -3.675 0.302 2.384 1.747 1.746 ----- RESID 31 (C): 2.894 0.615 0.873 0.642 2.819 ----- RESID 32 (K): -2.763 -0.185 -0.994 -0.496 0.165 ----- RESID 33 (A): 0.888 -0.053 2.108 1.170 0.285 ----- RESID 34 (C): 2.348 -0.232 2.462 2.406 3.083 ----- RESID 35 (I): -2.208 0.387 -1.302 -3.058 -1.826 ----- RESID 36 (N): 4.040 -0.000 1.043 -0.176 -1.139 ----- RESID 37 (Q): 1.277 -0.051 1.013 0.609 -0.565 ----- RESID 38 (H): 1.918 -0.046 1.778 1.306 1.677 ----- RESID 39 (L): -2.360 0.215 -0.038 -1.137 -0.667 ----- RESID 40 (M): 1.268 -0.170 1.079 2.080 0.793 ----- RESID 41 (N): -5.790 0.234 -1.620 -0.582 0.127 ----- RESID 42 (N): -1.796 0.020 0.271 0.090 1.500 ----- RESID 43 (K): -5.921 -0.002 1.057 -0.439 1.212 ----- RESID 44 (D): -2.826 -0.062 0.234 -1.587 -2.229 ----- RESID 45 (C): -0.923 -0.570 1.971 3.131 6.093 ----- RESID 46 (F): 7.544 0.268 -0.555 -2.312 2.607 ----- RESID 47 (F): -2.006 0.020 1.049 0.588 1.914 ----- RESID 48 (C): 4.486 0.607 1.207 -1.254 3.073 ----- RESID 49 (K): -2.975 0.314 -1.061 1.094 -1.125 ----- RESID 50 (T): 1.142 0.119 0.015 0.641 -0.706 ----- RESID 51 (T): 3.112 -0.243 -0.712 1.457 -0.278 ----- RESID 52 (I): 0.888 0.434 0.576 0.384 3.277 ----- RESID 53 (V): 1.025 0.036 -0.153 -0.355 -0.039 ----- RESID 54 (S): -0.060 -0.129 -1.074 -0.232 -0.985 ----- RESID 55 (V): -3.352 0.240 -0.228 -0.149 1.628 ----- RESID 56 (E): -1.522 0.274 0.630 -0.417 0.275 ----- RESID 57 (D): -1.346 0.035 0.110 0.214 0.224 ----- RESID 58 (W): -3.019 0.066 -0.829 -0.567 0.926 ----- RESID 59 (E): -0.454 -0.081 -0.722 0.261 0.103 ----- RESID 60 (K): 0.373 0.189 0.191 0.643 1.436 ----- DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 54 Average Difference: 0.094 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 59 Average Difference: -0.105 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 55 Average Difference: -0.148 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 59 Average Difference: -0.025 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.907 ppm Count: 58 Average Difference: -0.795 +/- 1.749 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.801 -0.111 RESID 2 (H): C 174.600 174.600 174.401 0.199 RESID 2 (H): CA 56.100 56.100 56.335 -0.235 RESID 2 (H): CB 30.400 30.400 30.534 -0.134 RESID 3 (M): N 123.800 123.800 121.465 2.335 RESID 3 (M): HA 4.780 4.780 4.591 0.189 RESID 3 (M): CA 53.100 53.100 53.320 -0.220 RESID 3 (M): CB 32.100 32.100 33.162 -1.062 RESID 4 (P): HA 4.500 4.500 4.102 0.398 RESID 4 (P): C 177.000 177.000 176.246 0.754 RESID 4 (P): CA 63.200 63.200 63.248 -0.048 RESID 4 (P): CB 32.100 32.100 31.489 0.610 RESID 5 (T): N 114.500 114.500 112.084 2.416 RESID 5 (T): HA 4.380 4.380 4.088 0.292 RESID 5 (T): C 174.600 174.600 174.320 0.280 RESID 5 (T): CA 61.600 61.600 62.614 -1.014 RESID 5 (T): CB 69.900 69.900 68.859 1.041 RESID 6 (S): N 118.200 118.200 116.974 1.226 RESID 6 (S): HA 4.500 4.500 4.443 0.057 RESID 6 (S): C 174.900 174.900 174.560 0.340 RESID 6 (S): CA 58.300 58.300 58.840 -0.540 RESID 6 (S): CB 63.900 63.900 63.857 0.043 RESID 7 (E): N 123.100 123.100 125.320 -2.220 RESID 7 (E): HA 4.250 4.250 4.239 0.011 RESID 7 (E): C 176.900 176.900 177.712 -0.812 RESID 7 (E): CA 57.400 57.400 58.409 -1.009 RESID 7 (E): CB 30.000 30.000 29.980 0.020 RESID 8 (E): N 120.200 120.200 117.749 2.451 RESID 8 (E): HA 4.250 4.250 4.115 0.135 RESID 8 (E): C 176.100 176.100 175.650 0.450 RESID 8 (E): CA 57.200 57.200 57.963 -0.763 RESID 8 (E): CB 30.200 30.200 28.703 1.497 RESID 9 (D): N 120.300 120.300 120.981 -0.681 RESID 9 (D): HA 4.690 4.690 4.772 -0.082 RESID 9 (D): C 175.300 175.300 175.182 0.118 RESID 9 (D): CA 54.200 54.200 54.071 0.129 RESID 9 (D): CB 41.300 41.300 40.580 0.720 RESID 10 (L): N 120.800 120.800 120.663 0.137 RESID 10 (L): HA 4.250 4.250 4.205 0.045 RESID 10 (L): C 175.900 175.900 176.887 -0.987 RESID 10 (L): CA 54.400 54.400 54.903 -0.503 RESID 10 (L): CB 44.300 44.300 42.523 1.777 RESID 11 (C): N 123.900 123.900 125.094 -1.194 RESID 11 (C): HA 4.180 4.180 4.421 -0.241 RESID 11 (C): CA 57.300 57.300 57.097 0.203 RESID 11 (C): CB 32.100 32.100 27.162 4.938 RESID 12 (P): HA 4.060 4.060 3.721 0.339 RESID 12 (P): C 174.900 174.900 176.447 -1.547 RESID 12 (P): CA 63.000 63.000 64.046 -1.046 RESID 12 (P): CB 31.300 31.300 31.656 -0.356 RESID 13 (I): N 121.300 121.300 115.469 5.831 RESID 13 (I): HA 3.930 3.930 4.045 -0.115 RESID 13 (I): C 176.800 176.800 176.980 -0.180 RESID 13 (I): CA 62.200 62.200 62.632 -0.432 RESID 13 (I): CB 35.500 35.500 38.296 -2.796 RESID 14 (C): N 116.200 116.200 115.956 0.244 RESID 14 (C): HA 4.690 4.690 4.707 -0.017 RESID 14 (C): C 175.700 175.700 176.002 -0.302 RESID 14 (C): CA 58.000 58.000 60.000 -2.000 RESID 14 (C): CB 32.700 32.700 30.378 2.322 RESID 15 (Y): N 121.700 121.700 118.045 3.655 RESID 15 (Y): HA 4.180 4.180 4.104 0.076 RESID 15 (Y): C 175.300 175.300 176.085 -0.785 RESID 15 (Y): CA 60.500 60.500 60.522 -0.022 RESID 15 (Y): CB 36.400 36.400 36.488 -0.088 RESID 16 (A): N 120.300 120.300 121.314 -1.014 RESID 16 (A): HA 4.640 4.640 4.135 0.505 RESID 16 (A): C 176.100 176.100 177.252 -1.152 RESID 16 (A): CA 52.500 52.500 53.640 -1.140 RESID 16 (A): CB 21.000 21.000 19.395 1.605 RESID 17 (H): N 116.700 116.700 114.693 2.007 RESID 17 (H): HA 5.220 5.220 4.953 0.267 RESID 17 (H): CA 52.700 52.700 53.502 -0.802 RESID 17 (H): CB 32.000 32.000 32.502 -0.502 RESID 18 (P): HA 4.830 4.830 4.680 0.150 RESID 18 (P): C 176.800 176.800 176.375 0.425 RESID 18 (P): CA 62.300 62.300 62.572 -0.272 RESID 18 (P): CB 32.400 32.400 33.173 -0.773 RESID 19 (I): N 120.800 120.800 118.335 2.465 RESID 19 (I): HA 3.270 3.270 3.923 -0.653 RESID 19 (I): C 176.200 176.200 176.194 0.006 RESID 19 (I): CA 64.100 64.100 62.284 1.816 RESID 19 (I): CB 38.200 38.200 38.572 -0.372 RESID 20 (S): N 117.000 117.000 118.500 -1.500 RESID 20 (S): HA 5.180 5.180 4.835 0.345 RESID 20 (S): C 172.600 172.600 173.639 -1.039 RESID 20 (S): CA 58.100 58.100 58.860 -0.760 RESID 20 (S): CB 64.300 64.300 66.667 -2.367 RESID 21 (A): N 128.100 128.100 123.949 4.151 RESID 21 (A): HA 5.540 5.540 5.208 0.332 RESID 21 (A): C 174.000 174.000 174.336 -0.336 RESID 21 (A): CA 51.300 51.300 50.301 0.999 RESID 21 (A): CB 22.900 22.900 22.786 0.114 RESID 22 (V): N 118.400 118.400 118.717 -0.317 RESID 22 (V): HA 4.680 4.680 4.438 0.242 RESID 22 (V): C 173.600 173.600 173.273 0.327 RESID 22 (V): CA 58.700 58.700 58.848 -0.148 RESID 22 (V): CB 35.000 35.000 35.324 -0.324 RESID 23 (F): N 128.300 128.300 126.353 1.947 RESID 23 (F): HA 5.390 5.390 5.307 0.083 RESID 23 (F): C 176.300 176.300 175.203 1.097 RESID 23 (F): CA 52.900 52.900 54.921 -2.021 RESID 23 (F): CB 38.600 38.600 38.841 -0.241 RESID 24 (Q): N 120.600 120.600 124.599 -3.999 RESID 24 (Q): HA 5.050 5.050 4.833 0.217 RESID 24 (Q): CA 52.400 52.400 53.820 -1.420 RESID 24 (Q): CB 28.500 28.500 29.352 -0.852 RESID 25 (P): HA 4.900 4.900 4.694 0.206 RESID 25 (P): C 178.800 178.800 175.529 3.271 RESID 25 (P): CA 64.300 64.300 62.834 1.466 RESID 25 (P): CB 35.300 35.300 30.939 4.361 RESID 26 (C): N 121.300 121.300 121.998 -0.698 RESID 26 (C): HA 4.410 4.410 4.623 -0.213 RESID 26 (C): C 176.400 176.400 174.915 1.485 RESID 26 (C): CA 61.900 61.900 59.233 2.667 RESID 26 (C): CB 31.400 31.400 29.525 1.875 RESID 27 (G): N 111.600 111.600 109.819 1.781 RESID 27 (G): C 174.800 174.800 173.039 1.761 RESID 27 (G): CA 46.100 46.100 44.824 1.276 RESID 28 (H): N 120.700 120.700 121.096 -0.396 RESID 28 (H): HA 4.350 4.350 4.372 -0.022 RESID 28 (H): C 171.100 171.100 173.988 -2.888 RESID 28 (H): CA 60.100 60.100 57.339 2.761 RESID 28 (H): CB 31.600 31.600 30.656 0.944 RESID 29 (K): N 113.200 113.200 122.327 -9.127 RESID 29 (K): HA 4.760 4.760 4.605 0.155 RESID 29 (K): C 175.500 175.500 175.537 -0.037 RESID 29 (K): CA 55.300 55.300 54.630 0.670 RESID 29 (K): CB 37.600 37.600 35.927 1.673 RESID 30 (S): N 110.400 110.400 115.100 -4.700 RESID 30 (S): HA 4.930 4.930 4.643 0.287 RESID 30 (S): C 174.900 174.900 172.426 2.474 RESID 30 (S): CA 58.900 58.900 57.072 1.828 RESID 30 (S): CB 67.500 67.500 65.315 2.185 RESID 31 (C): N 121.000 121.000 117.935 3.065 RESID 31 (C): HA 5.410 5.410 4.688 0.722 RESID 31 (C): C 177.500 177.500 176.981 0.519 RESID 31 (C): CA 59.100 59.100 58.047 1.053 RESID 31 (C): CB 31.900 31.900 28.503 3.397 RESID 32 (K): N 122.800 122.800 125.324 -2.524 RESID 32 (K): HA 3.890 3.890 4.076 -0.186 RESID 32 (K): C 176.900 176.900 177.964 -1.064 RESID 32 (K): CA 59.100 59.100 59.598 -0.498 RESID 32 (K): CB 32.500 32.500 32.369 0.131 RESID 33 (A): N 122.100 122.100 121.690 0.410 RESID 33 (A): HA 4.130 4.130 4.153 -0.023 RESID 33 (A): C 181.500 181.500 179.608 1.892 RESID 33 (A): CA 55.900 55.900 54.688 1.212 RESID 33 (A): CB 18.100 18.100 17.819 0.281 RESID 34 (C): N 120.200 120.200 117.797 2.403 RESID 34 (C): HA 3.970 3.970 4.311 -0.341 RESID 34 (C): C 179.700 179.700 177.393 2.307 RESID 34 (C): CA 66.200 66.200 63.557 2.643 RESID 34 (C): CB 29.000 29.000 25.990 3.010 RESID 35 (I): N 118.100 118.100 120.566 -2.466 RESID 35 (I): HA 4.460 4.460 4.041 0.419 RESID 35 (I): C 175.900 175.900 177.133 -1.233 RESID 35 (I): CA 60.200 60.200 63.206 -3.006 RESID 35 (I): CB 36.500 36.500 38.310 -1.810 RESID 36 (N): N 122.900 122.900 118.319 4.581 RESID 36 (N): HA 4.390 4.390 4.331 0.059 RESID 36 (N): C 178.400 178.400 177.586 0.814 RESID 36 (N): CA 56.200 56.200 56.805 -0.605 RESID 36 (N): CB 37.500 37.500 38.549 -1.049 RESID 37 (Q): N 117.600 117.600 117.567 0.033 RESID 37 (Q): HA 4.120 4.120 4.076 0.044 RESID 37 (Q): C 178.900 178.900 177.249 1.651 RESID 37 (Q): CA 58.600 58.600 58.126 0.474 RESID 37 (Q): CB 28.500 28.500 28.944 -0.444 RESID 38 (H): N 121.500 121.500 118.567 2.933 RESID 38 (H): HA 4.390 4.390 4.298 0.092 RESID 38 (H): C 177.900 177.900 176.949 0.951 RESID 38 (H): CA 60.200 60.200 59.137 1.063 RESID 38 (H): CB 32.200 32.200 30.125 2.075 RESID 39 (L): N 116.100 116.100 117.644 -1.544 RESID 39 (L): HA 4.680 4.680 4.452 0.228 RESID 39 (L): C 177.700 177.700 178.248 -0.548 RESID 39 (L): CA 55.400 55.400 56.665 -1.265 RESID 39 (L): CB 41.100 41.100 42.210 -1.110 RESID 40 (M): N 117.400 117.400 113.935 3.465 RESID 40 (M): HA 4.200 4.200 4.296 -0.096 RESID 40 (M): C 177.500 177.500 176.839 0.661 RESID 40 (M): CA 58.400 58.400 57.324 1.076 RESID 40 (M): CB 32.200 32.200 32.618 -0.418 RESID 41 (N): N 111.600 111.600 117.923 -6.323 RESID 41 (N): HA 4.960 4.960 4.753 0.207 RESID 41 (N): C 173.300 173.300 175.580 -2.280 RESID 41 (N): CA 53.000 53.000 54.042 -1.042 RESID 41 (N): CB 41.400 41.400 40.479 0.921 RESID 42 (N): N 117.800 117.800 117.810 -0.010 RESID 42 (N): HA 4.790 4.790 4.905 -0.115 RESID 42 (N): C 173.200 173.200 173.144 0.056 RESID 42 (N): CA 52.400 52.400 52.343 0.057 RESID 42 (N): CB 41.900 41.900 41.529 0.371 RESID 43 (K): N 115.400 115.400 119.291 -3.891 RESID 43 (K): HA 4.490 4.490 4.483 0.007 RESID 43 (K): C 175.300 175.300 174.965 0.335 RESID 43 (K): CA 55.000 55.000 55.732 -0.732 RESID 43 (K): CB 34.000 34.000 33.398 0.602 RESID 44 (D): N 118.100 118.100 118.561 -0.461 RESID 44 (D): HA 4.870 4.870 4.747 0.123 RESID 44 (D): C 174.000 174.000 176.250 -2.250 RESID 44 (D): CA 51.700 51.700 53.426 -1.726 RESID 44 (D): CB 42.900 42.900 41.646 1.254 RESID 45 (C): N 120.300 120.300 121.371 -1.071 RESID 45 (C): HA 3.630 3.630 4.468 -0.838 RESID 45 (C): C 177.100 177.100 174.691 2.409 RESID 45 (C): CA 60.600 60.600 57.601 2.999 RESID 45 (C): CB 31.800 31.800 24.647 7.153 RESID 46 (F): N 125.400 125.400 118.173 7.227 RESID 46 (F): HA 3.920 3.920 3.565 0.355 RESID 46 (F): C 175.600 175.600 176.059 -0.459 RESID 46 (F): CA 58.500 58.500 61.753 -3.253 RESID 46 (F): CB 39.400 39.400 35.947 3.454 RESID 47 (F): N 119.400 119.400 118.491 0.909 RESID 47 (F): HA 4.490 4.490 4.436 0.054 RESID 47 (F): C 177.100 177.100 177.697 -0.597 RESID 47 (F): CA 59.400 59.400 60.988 -1.588 RESID 47 (F): CB 39.300 39.300 38.747 0.553 RESID 48 (C): N 117.300 117.300 113.420 3.880 RESID 48 (C): HA 5.090 5.090 4.755 0.335 RESID 48 (C): C 175.600 175.600 174.750 0.850 RESID 48 (C): CA 58.100 58.100 58.432 -0.333 RESID 48 (C): CB 32.700 32.700 28.116 4.584 RESID 49 (K): N 117.100 117.100 117.167 -0.067 RESID 49 (K): HA 4.140 4.140 3.870 0.270 RESID 49 (K): C 174.900 174.900 175.851 -0.951 RESID 49 (K): CA 58.100 58.100 56.858 1.242 RESID 49 (K): CB 28.900 28.900 29.519 -0.619 RESID 50 (T): N 118.400 118.400 116.844 1.556 RESID 50 (T): HA 4.380 4.380 4.214 0.166 RESID 50 (T): C 174.900 174.900 174.679 0.221 RESID 50 (T): CA 63.700 63.700 63.493 0.207 RESID 50 (T): CB 68.800 68.800 69.472 -0.672 RESID 51 (T): N 126.000 126.000 121.431 4.569 RESID 51 (T): HA 4.090 4.090 4.154 -0.064 RESID 51 (T): C 174.300 174.300 174.691 -0.391 RESID 51 (T): CA 65.200 65.200 64.081 1.119 RESID 51 (T): CB 68.900 68.900 68.827 0.073 RESID 52 (I): N 129.100 129.100 129.465 -0.365 RESID 52 (I): HA 4.240 4.240 4.114 0.126 RESID 52 (I): C 176.200 176.200 175.999 0.201 RESID 52 (I): CA 61.700 61.700 62.161 -0.461 RESID 52 (I): CB 38.900 38.900 37.054 1.846 RESID 53 (V): N 128.900 128.900 128.043 0.857 RESID 53 (V): HA 4.110 4.110 3.965 0.145 RESID 53 (V): C 176.400 176.400 175.949 0.451 RESID 53 (V): CA 63.900 63.900 63.890 0.010 RESID 53 (V): CB 32.500 32.500 32.352 0.148 RESID 54 (S): N 113.100 113.100 115.039 -1.939 RESID 54 (S): HA 4.650 4.650 4.688 -0.038 RESID 54 (S): C 171.200 171.200 172.324 -1.124 RESID 54 (S): CA 57.600 57.600 57.560 0.040 RESID 54 (S): CB 65.200 65.200 64.682 0.518 RESID 55 (V): N 121.200 121.200 127.274 -6.074 RESID 55 (V): HA 4.790 4.790 4.783 0.007 RESID 55 (V): C 175.600 175.600 175.648 -0.048 RESID 55 (V): CA 61.900 61.900 61.817 0.083 RESID 55 (V): CB 34.000 34.000 32.297 1.704 RESID 56 (E): N 126.900 126.900 128.491 -1.591 RESID 56 (E): HA 4.840 4.840 4.654 0.186 RESID 56 (E): C 175.900 175.900 175.440 0.460 RESID 56 (E): CA 53.800 53.800 54.485 -0.685 RESID 56 (E): CB 32.500 32.500 33.406 -0.906 RESID 57 (D): N 121.900 121.900 124.560 -2.660 RESID 57 (D): HA 4.850 4.850 4.856 -0.006 RESID 57 (D): C 175.700 175.700 175.807 -0.107 RESID 57 (D): CA 55.300 55.300 55.148 0.152 RESID 57 (D): CB 41.300 41.300 40.811 0.489 RESID 58 (W): N 123.400 123.400 128.059 -4.659 RESID 58 (W): HA 4.640 4.640 4.602 0.038 RESID 58 (W): C 174.300 174.300 175.004 -0.704 RESID 58 (W): CA 57.200 57.200 57.390 -0.190 RESID 58 (W): CB 31.400 31.400 29.960 1.440 RESID 59 (E): N 125.300 125.300 126.571 -1.271 RESID 59 (E): HA 4.110 4.110 4.272 -0.162 RESID 59 (E): C 174.200 174.200 175.788 -1.588 RESID 59 (E): CA 55.000 55.000 55.185 -0.186 RESID 59 (E): CB 31.600 31.600 31.052 0.548 RESID 60 (K): N 122.700 122.700 124.229 -1.529 RESID 60 (K): HA 3.710 3.710 3.547 0.163 RESID 60 (K): C 176.000 176.000 176.804 -0.804 RESID 60 (K): CA 56.700 56.700 56.655 0.045 RESID 60 (K): CB 32.800 32.800 32.540 0.260 N HA C CA CB H RESID 3 (M): 2.335 0.189 ----- -0.220 -1.062 ----- RESID 4 (P): ----- 0.398 0.754 -0.048 0.610 ----- RESID 5 (T): 2.416 0.292 0.280 -1.014 1.041 ----- RESID 6 (S): 1.226 0.057 0.340 -0.540 0.043 ----- RESID 7 (E): -2.220 0.011 -0.812 -1.009 0.020 ----- RESID 8 (E): 2.451 0.135 0.450 -0.763 1.497 ----- RESID 9 (D): -0.681 -0.082 0.118 0.129 0.720 ----- RESID 10 (L): 0.137 0.045 -0.987 -0.503 1.777 ----- RESID 11 (C): -1.194 -0.241 ----- 0.203 4.938 ----- RESID 12 (P): ----- 0.339 -1.547 -1.046 -0.356 ----- RESID 13 (I): 5.831 -0.115 -0.180 -0.432 -2.796 ----- RESID 14 (C): 0.244 -0.017 -0.302 -2.000 2.322 ----- RESID 15 (Y): 3.655 0.076 -0.785 -0.022 -0.088 ----- RESID 16 (A): -1.014 0.505 -1.152 -1.140 1.605 ----- RESID 17 (H): 2.007 0.267 ----- -0.802 -0.502 ----- RESID 18 (P): ----- 0.150 0.425 -0.272 -0.773 ----- RESID 19 (I): 2.465 -0.653 0.006 1.816 -0.372 ----- RESID 20 (S): -1.500 0.345 -1.039 -0.760 -2.367 ----- RESID 21 (A): 4.151 0.332 -0.336 0.999 0.114 ----- RESID 22 (V): -0.317 0.242 0.327 -0.148 -0.324 ----- RESID 23 (F): 1.947 0.083 1.097 -2.021 -0.241 ----- RESID 24 (Q): -3.999 0.217 ----- -1.420 -0.852 ----- RESID 25 (P): ----- 0.206 3.271 1.466 4.361 ----- RESID 26 (C): -0.698 -0.213 1.485 2.667 1.875 ----- RESID 27 (G): 1.781 ----- 1.761 1.276 ----- ----- RESID 28 (H): -0.396 -0.022 -2.888 2.761 0.944 ----- RESID 29 (K): -9.127 0.155 -0.037 0.670 1.673 ----- RESID 30 (S): -4.700 0.287 2.474 1.828 2.185 ----- RESID 31 (C): 3.065 0.722 0.519 1.053 3.397 ----- RESID 32 (K): -2.524 -0.186 -1.064 -0.498 0.131 ----- RESID 33 (A): 0.410 -0.023 1.892 1.212 0.281 ----- RESID 34 (C): 2.403 -0.341 2.307 2.643 3.010 ----- RESID 35 (I): -2.466 0.419 -1.233 -3.006 -1.810 ----- RESID 36 (N): 4.581 0.059 0.814 -0.605 -1.049 ----- RESID 37 (Q): 0.033 0.044 1.651 0.474 -0.444 ----- RESID 38 (H): 2.933 0.092 0.951 1.063 2.075 ----- RESID 39 (L): -1.544 0.228 -0.548 -1.265 -1.110 ----- RESID 40 (M): 3.465 -0.096 0.661 1.076 -0.418 ----- RESID 41 (N): -6.323 0.207 -2.280 -1.042 0.921 ----- RESID 42 (N): -0.010 -0.115 0.056 0.057 0.371 ----- RESID 43 (K): -3.891 0.007 0.335 -0.732 0.602 ----- RESID 44 (D): -0.461 0.123 -2.250 -1.726 1.254 ----- RESID 45 (C): -1.071 -0.838 2.409 2.999 7.153 ----- RESID 46 (F): 7.227 0.355 -0.459 -3.253 3.454 ----- RESID 47 (F): 0.909 0.054 -0.597 -1.588 0.553 ----- RESID 48 (C): 3.880 0.335 0.850 -0.333 4.584 ----- RESID 49 (K): -0.067 0.270 -0.951 1.242 -0.619 ----- RESID 50 (T): 1.556 0.166 0.221 0.207 -0.672 ----- RESID 51 (T): 4.569 -0.064 -0.391 1.119 0.073 ----- RESID 52 (I): -0.365 0.126 0.201 -0.461 1.846 ----- RESID 53 (V): 0.857 0.145 0.451 0.010 0.148 ----- RESID 54 (S): -1.939 -0.038 -1.124 0.040 0.518 ----- RESID 55 (V): -6.074 0.007 -0.048 0.083 1.704 ----- RESID 56 (E): -1.591 0.186 0.460 -0.685 -0.906 ----- RESID 57 (D): -2.660 -0.006 -0.107 0.152 0.489 ----- RESID 58 (W): -4.659 0.038 -0.704 -0.190 1.440 ----- RESID 59 (E): -1.271 -0.162 -1.588 -0.186 0.548 ----- RESID 60 (K): -1.529 0.163 -0.804 0.045 0.260 ----- DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 54 Average Difference: -0.042 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 59 Average Difference: -0.080 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 55 Average Difference: -0.046 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 59 Average Difference: 0.045 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.932 ppm Count: 58 Average Difference: -0.752 +/- 1.795 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.586 0.104 RESID 2 (H): C 174.600 174.600 174.471 0.129 RESID 2 (H): CA 56.100 56.100 56.765 -0.665 RESID 2 (H): CB 30.400 30.400 29.336 1.064 RESID 3 (M): N 123.800 123.800 123.361 0.439 RESID 3 (M): HA 4.780 4.780 4.672 0.108 RESID 3 (M): CA 53.100 53.100 53.530 -0.430 RESID 3 (M): CB 32.100 32.100 32.449 -0.349 RESID 4 (P): HA 4.500 4.500 4.433 0.067 RESID 4 (P): C 177.000 177.000 176.693 0.307 RESID 4 (P): CA 63.200 63.200 63.291 -0.090 RESID 4 (P): CB 32.100 32.100 31.809 0.291 RESID 5 (T): N 114.500 114.500 114.388 0.112 RESID 5 (T): HA 4.380 4.380 4.079 0.301 RESID 5 (T): C 174.600 174.600 174.660 -0.060 RESID 5 (T): CA 61.600 61.600 63.508 -1.908 RESID 5 (T): CB 69.900 69.900 68.092 1.808 RESID 6 (S): N 118.200 118.200 115.789 2.411 RESID 6 (S): HA 4.500 4.500 4.390 0.110 RESID 6 (S): C 174.900 174.900 174.573 0.327 RESID 6 (S): CA 58.300 58.300 59.684 -1.383 RESID 6 (S): CB 63.900 63.900 63.894 0.006 RESID 7 (E): N 123.100 123.100 119.002 4.098 RESID 7 (E): HA 4.250 4.250 3.959 0.291 RESID 7 (E): C 176.900 176.900 175.782 1.118 RESID 7 (E): CA 57.400 57.400 56.690 0.710 RESID 7 (E): CB 30.000 30.000 29.720 0.280 RESID 8 (E): N 120.200 120.200 118.534 1.666 RESID 8 (E): HA 4.250 4.250 4.128 0.122 RESID 8 (E): C 176.100 176.100 176.078 0.022 RESID 8 (E): CA 57.200 57.200 57.513 -0.313 RESID 8 (E): CB 30.200 30.200 29.820 0.380 RESID 9 (D): N 120.300 120.300 119.550 0.750 RESID 9 (D): HA 4.690 4.690 4.609 0.081 RESID 9 (D): C 175.300 175.300 175.389 -0.089 RESID 9 (D): CA 54.200 54.200 53.931 0.269 RESID 9 (D): CB 41.300 41.300 39.616 1.684 RESID 10 (L): N 120.800 120.800 120.410 0.390 RESID 10 (L): HA 4.250 4.250 4.110 0.140 RESID 10 (L): C 175.900 175.900 176.909 -1.009 RESID 10 (L): CA 54.400 54.400 54.440 -0.040 RESID 10 (L): CB 44.300 44.300 41.873 2.428 RESID 11 (C): N 123.900 123.900 127.069 -3.169 RESID 11 (C): HA 4.180 4.180 4.273 -0.093 RESID 11 (C): CA 57.300 57.300 57.471 -0.171 RESID 11 (C): CB 32.100 32.100 26.977 5.123 RESID 12 (P): HA 4.060 4.060 3.888 0.172 RESID 12 (P): C 174.900 174.900 176.200 -1.300 RESID 12 (P): CA 63.000 63.000 64.610 -1.610 RESID 12 (P): CB 31.300 31.300 31.368 -0.068 RESID 13 (I): N 121.300 121.300 115.629 5.671 RESID 13 (I): HA 3.930 3.930 3.843 0.087 RESID 13 (I): C 176.800 176.800 176.675 0.125 RESID 13 (I): CA 62.200 62.200 62.568 -0.368 RESID 13 (I): CB 35.500 35.500 38.233 -2.733 RESID 14 (C): N 116.200 116.200 115.680 0.520 RESID 14 (C): HA 4.690 4.690 4.522 0.168 RESID 14 (C): C 175.700 175.700 176.351 -0.651 RESID 14 (C): CA 58.000 58.000 60.112 -2.112 RESID 14 (C): CB 32.700 32.700 28.879 3.821 RESID 15 (Y): N 121.700 121.700 116.572 5.128 RESID 15 (Y): HA 4.180 4.180 4.003 0.177 RESID 15 (Y): C 175.300 175.300 176.203 -0.903 RESID 15 (Y): CA 60.500 60.500 60.779 -0.279 RESID 15 (Y): CB 36.400 36.400 36.205 0.195 RESID 16 (A): N 120.300 120.300 121.849 -1.549 RESID 16 (A): HA 4.640 4.640 4.107 0.533 RESID 16 (A): C 176.100 176.100 177.490 -1.390 RESID 16 (A): CA 52.500 52.500 53.573 -1.073 RESID 16 (A): CB 21.000 21.000 19.356 1.644 RESID 17 (H): N 116.700 116.700 115.915 0.785 RESID 17 (H): HA 5.220 5.220 5.016 0.204 RESID 17 (H): CA 52.700 52.700 51.681 1.019 RESID 17 (H): CB 32.000 32.000 31.732 0.268 RESID 18 (P): HA 4.830 4.830 4.728 0.102 RESID 18 (P): C 176.800 176.800 176.105 0.695 RESID 18 (P): CA 62.300 62.300 62.141 0.159 RESID 18 (P): CB 32.400 32.400 33.200 -0.800 RESID 19 (I): N 120.800 120.800 119.225 1.575 RESID 19 (I): HA 3.270 3.270 4.010 -0.740 RESID 19 (I): C 176.200 176.200 175.548 0.652 RESID 19 (I): CA 64.100 64.100 62.029 2.071 RESID 19 (I): CB 38.200 38.200 38.636 -0.436 RESID 20 (S): N 117.000 117.000 118.415 -1.415 RESID 20 (S): HA 5.180 5.180 4.846 0.334 RESID 20 (S): C 172.600 172.600 173.266 -0.666 RESID 20 (S): CA 58.100 58.100 57.972 0.128 RESID 20 (S): CB 64.300 64.300 65.777 -1.477 RESID 21 (A): N 128.100 128.100 122.353 5.747 RESID 21 (A): HA 5.540 5.540 5.273 0.267 RESID 21 (A): C 174.000 174.000 174.517 -0.517 RESID 21 (A): CA 51.300 51.300 51.267 0.033 RESID 21 (A): CB 22.900 22.900 22.611 0.289 RESID 22 (V): N 118.400 118.400 118.723 -0.323 RESID 22 (V): HA 4.680 4.680 4.402 0.278 RESID 22 (V): C 173.600 173.600 173.530 0.070 RESID 22 (V): CA 58.700 58.700 59.752 -1.052 RESID 22 (V): CB 35.000 35.000 36.349 -1.349 RESID 23 (F): N 128.300 128.300 127.211 1.089 RESID 23 (F): HA 5.390 5.390 5.003 0.387 RESID 23 (F): C 176.300 176.300 175.252 1.048 RESID 23 (F): CA 52.900 52.900 54.708 -1.808 RESID 23 (F): CB 38.600 38.600 38.037 0.563 RESID 24 (Q): N 120.600 120.600 123.959 -3.359 RESID 24 (Q): HA 5.050 5.050 4.563 0.487 RESID 24 (Q): CA 52.400 52.400 54.717 -2.317 RESID 24 (Q): CB 28.500 28.500 29.851 -1.351 RESID 25 (P): HA 4.900 4.900 4.624 0.276 RESID 25 (P): C 178.800 178.800 175.910 2.890 RESID 25 (P): CA 64.300 64.300 63.046 1.254 RESID 25 (P): CB 35.300 35.300 30.916 4.384 RESID 26 (C): N 121.300 121.300 119.570 1.730 RESID 26 (C): HA 4.410 4.410 4.359 0.051 RESID 26 (C): C 176.400 176.400 176.028 0.372 RESID 26 (C): CA 61.900 61.900 59.750 2.150 RESID 26 (C): CB 31.400 31.400 28.841 2.558 RESID 27 (G): N 111.600 111.600 107.223 4.377 RESID 27 (G): C 174.800 174.800 172.955 1.845 RESID 27 (G): CA 46.100 46.100 44.674 1.426 RESID 28 (H): N 120.700 120.700 121.423 -0.723 RESID 28 (H): HA 4.350 4.350 4.322 0.028 RESID 28 (H): C 171.100 171.100 173.859 -2.759 RESID 28 (H): CA 60.100 60.100 57.296 2.804 RESID 28 (H): CB 31.600 31.600 30.674 0.926 RESID 29 (K): N 113.200 113.200 121.960 -8.760 RESID 29 (K): HA 4.760 4.760 4.414 0.346 RESID 29 (K): C 175.500 175.500 175.446 0.054 RESID 29 (K): CA 55.300 55.300 54.683 0.617 RESID 29 (K): CB 37.600 37.600 35.435 2.165 RESID 30 (S): N 110.400 110.400 116.219 -5.819 RESID 30 (S): HA 4.930 4.930 4.649 0.281 RESID 30 (S): C 174.900 174.900 173.629 1.271 RESID 30 (S): CA 58.900 58.900 56.986 1.914 RESID 30 (S): CB 67.500 67.500 65.355 2.145 RESID 31 (C): N 121.000 121.000 120.453 0.547 RESID 31 (C): HA 5.410 5.410 4.708 0.702 RESID 31 (C): C 177.500 177.500 176.718 0.782 RESID 31 (C): CA 59.100 59.100 58.872 0.228 RESID 31 (C): CB 31.900 31.900 28.633 3.267 RESID 32 (K): N 122.800 122.800 126.264 -3.464 RESID 32 (K): HA 3.890 3.890 4.064 -0.174 RESID 32 (K): C 176.900 176.900 178.156 -1.256 RESID 32 (K): CA 59.100 59.100 59.521 -0.421 RESID 32 (K): CB 32.500 32.500 31.854 0.646 RESID 33 (A): N 122.100 122.100 121.718 0.382 RESID 33 (A): HA 4.130 4.130 4.314 -0.184 RESID 33 (A): C 181.500 181.500 179.366 2.134 RESID 33 (A): CA 55.900 55.900 54.532 1.368 RESID 33 (A): CB 18.100 18.100 17.691 0.409 RESID 34 (C): N 120.200 120.200 117.102 3.098 RESID 34 (C): HA 3.970 3.970 4.284 -0.314 RESID 34 (C): C 179.700 179.700 177.332 2.368 RESID 34 (C): CA 66.200 66.200 63.799 2.401 RESID 34 (C): CB 29.000 29.000 26.057 2.943 RESID 35 (I): N 118.100 118.100 120.845 -2.745 RESID 35 (I): HA 4.460 4.460 4.110 0.350 RESID 35 (I): C 175.900 175.900 176.997 -1.097 RESID 35 (I): CA 60.200 60.200 62.149 -1.949 RESID 35 (I): CB 36.500 36.500 38.228 -1.728 RESID 36 (N): N 122.900 122.900 118.745 4.155 RESID 36 (N): HA 4.390 4.390 4.411 -0.021 RESID 36 (N): C 178.400 178.400 177.260 1.140 RESID 36 (N): CA 56.200 56.200 56.291 -0.091 RESID 36 (N): CB 37.500 37.500 38.288 -0.789 RESID 37 (Q): N 117.600 117.600 119.166 -1.566 RESID 37 (Q): HA 4.120 4.120 4.100 0.020 RESID 37 (Q): C 178.900 178.900 178.409 0.491 RESID 37 (Q): CA 58.600 58.600 58.417 0.183 RESID 37 (Q): CB 28.500 28.500 29.141 -0.641 RESID 38 (H): N 121.500 121.500 120.713 0.787 RESID 38 (H): HA 4.390 4.390 4.330 0.060 RESID 38 (H): C 177.900 177.900 176.932 0.968 RESID 38 (H): CA 60.200 60.200 59.077 1.123 RESID 38 (H): CB 32.200 32.200 29.827 2.373 RESID 39 (L): N 116.100 116.100 118.567 -2.467 RESID 39 (L): HA 4.680 4.680 4.393 0.287 RESID 39 (L): C 177.700 177.700 178.356 -0.656 RESID 39 (L): CA 55.400 55.400 56.503 -1.103 RESID 39 (L): CB 41.100 41.100 41.783 -0.683 RESID 40 (M): N 117.400 117.400 117.571 -0.171 RESID 40 (M): HA 4.200 4.200 4.222 -0.022 RESID 40 (M): C 177.500 177.500 177.008 0.492 RESID 40 (M): CA 58.400 58.400 57.426 0.974 RESID 40 (M): CB 32.200 32.200 32.672 -0.472 RESID 41 (N): N 111.600 111.600 117.909 -6.309 RESID 41 (N): HA 4.960 4.960 4.782 0.178 RESID 41 (N): C 173.300 173.300 174.740 -1.440 RESID 41 (N): CA 53.000 53.000 53.562 -0.562 RESID 41 (N): CB 41.400 41.400 40.736 0.664 RESID 42 (N): N 117.800 117.800 117.968 -0.168 RESID 42 (N): HA 4.790 4.790 4.828 -0.038 RESID 42 (N): C 173.200 173.200 173.626 -0.426 RESID 42 (N): CA 52.400 52.400 51.671 0.729 RESID 42 (N): CB 41.900 41.900 41.704 0.196 RESID 43 (K): N 115.400 115.400 119.952 -4.552 RESID 43 (K): HA 4.490 4.490 4.380 0.110 RESID 43 (K): C 175.300 175.300 175.209 0.091 RESID 43 (K): CA 55.000 55.000 55.651 -0.651 RESID 43 (K): CB 34.000 34.000 32.686 1.314 RESID 44 (D): N 118.100 118.100 120.152 -2.052 RESID 44 (D): HA 4.870 4.870 4.895 -0.025 RESID 44 (D): C 174.000 174.000 175.753 -1.753 RESID 44 (D): CA 51.700 51.700 53.861 -2.161 RESID 44 (D): CB 42.900 42.900 43.383 -0.483 RESID 45 (C): N 120.300 120.300 121.753 -1.453 RESID 45 (C): HA 3.630 3.630 4.396 -0.766 RESID 45 (C): C 177.100 177.100 175.090 2.010 RESID 45 (C): CA 60.600 60.600 57.322 3.278 RESID 45 (C): CB 31.800 31.800 24.437 7.363 RESID 46 (F): N 125.400 125.400 119.642 5.758 RESID 46 (F): HA 3.920 3.920 3.562 0.358 RESID 46 (F): C 175.600 175.600 175.798 -0.198 RESID 46 (F): CA 58.500 58.500 61.394 -2.894 RESID 46 (F): CB 39.400 39.400 36.367 3.033 RESID 47 (F): N 119.400 119.400 118.983 0.417 RESID 47 (F): HA 4.490 4.490 4.317 0.173 RESID 47 (F): C 177.100 177.100 177.789 -0.689 RESID 47 (F): CA 59.400 59.400 60.519 -1.119 RESID 47 (F): CB 39.300 39.300 38.810 0.490 RESID 48 (C): N 117.300 117.300 113.369 3.931 RESID 48 (C): HA 5.090 5.090 4.674 0.416 RESID 48 (C): C 175.600 175.600 174.959 0.641 RESID 48 (C): CA 58.100 58.100 58.400 -0.300 RESID 48 (C): CB 32.700 32.700 28.323 4.377 RESID 49 (K): N 117.100 117.100 118.279 -1.179 RESID 49 (K): HA 4.140 4.140 3.888 0.252 RESID 49 (K): C 174.900 174.900 175.976 -1.076 RESID 49 (K): CA 58.100 58.100 57.126 0.974 RESID 49 (K): CB 28.900 28.900 29.993 -1.093 RESID 50 (T): N 118.400 118.400 117.108 1.292 RESID 50 (T): HA 4.380 4.380 4.247 0.133 RESID 50 (T): C 174.900 174.900 174.862 0.038 RESID 50 (T): CA 63.700 63.700 63.191 0.509 RESID 50 (T): CB 68.800 68.800 69.360 -0.560 RESID 51 (T): N 126.000 126.000 123.485 2.515 RESID 51 (T): HA 4.090 4.090 4.240 -0.150 RESID 51 (T): C 174.300 174.300 174.734 -0.434 RESID 51 (T): CA 65.200 65.200 64.027 1.173 RESID 51 (T): CB 68.900 68.900 68.817 0.083 RESID 52 (I): N 129.100 129.100 128.570 0.530 RESID 52 (I): HA 4.240 4.240 3.888 0.352 RESID 52 (I): C 176.200 176.200 176.328 -0.128 RESID 52 (I): CA 61.700 61.700 62.232 -0.532 RESID 52 (I): CB 38.900 38.900 38.048 0.852 RESID 53 (V): N 128.900 128.900 127.570 1.330 RESID 53 (V): HA 4.110 4.110 4.024 0.086 RESID 53 (V): C 176.400 176.400 176.148 0.252 RESID 53 (V): CA 63.900 63.900 64.079 -0.179 RESID 53 (V): CB 32.500 32.500 32.243 0.257 RESID 54 (S): N 113.100 113.100 113.992 -0.892 RESID 54 (S): HA 4.650 4.650 4.687 -0.037 RESID 54 (S): C 171.200 171.200 172.395 -1.195 RESID 54 (S): CA 57.600 57.600 57.591 0.009 RESID 54 (S): CB 65.200 65.200 65.876 -0.676 RESID 55 (V): N 121.200 121.200 123.062 -1.862 RESID 55 (V): HA 4.790 4.790 4.933 -0.143 RESID 55 (V): C 175.600 175.600 176.114 -0.514 RESID 55 (V): CA 61.900 61.900 61.020 0.880 RESID 55 (V): CB 34.000 34.000 32.782 1.218 RESID 56 (E): N 126.900 126.900 128.143 -1.243 RESID 56 (E): HA 4.840 4.840 4.639 0.201 RESID 56 (E): C 175.900 175.900 175.387 0.513 RESID 56 (E): CA 53.800 53.800 54.472 -0.672 RESID 56 (E): CB 32.500 32.500 31.979 0.521 RESID 57 (D): N 121.900 121.900 121.591 0.309 RESID 57 (D): HA 4.850 4.850 5.016 -0.166 RESID 57 (D): C 175.700 175.700 175.405 0.295 RESID 57 (D): CA 55.300 55.300 54.012 1.288 RESID 57 (D): CB 41.300 41.300 40.778 0.522 RESID 58 (W): N 123.400 123.400 126.752 -3.352 RESID 58 (W): HA 4.640 4.640 4.536 0.104 RESID 58 (W): C 174.300 174.300 175.451 -1.151 RESID 58 (W): CA 57.200 57.200 57.188 0.012 RESID 58 (W): CB 31.400 31.400 29.742 1.658 RESID 59 (E): N 125.300 125.300 128.068 -2.768 RESID 59 (E): HA 4.110 4.110 4.036 0.074 RESID 59 (E): C 174.200 174.200 175.202 -1.002 RESID 59 (E): CA 55.000 55.000 56.712 -1.712 RESID 59 (E): CB 31.600 31.600 30.341 1.259 RESID 60 (K): N 122.700 122.700 118.898 3.802 RESID 60 (K): HA 3.710 3.710 4.038 -0.328 RESID 60 (K): C 176.000 176.000 174.507 1.493 RESID 60 (K): CA 56.700 56.700 55.031 1.669 RESID 60 (K): CB 32.800 32.800 33.754 -0.954 N HA C CA CB H RESID 3 (M): 0.439 0.108 ----- -0.430 -0.349 ----- RESID 4 (P): ----- 0.067 0.307 -0.090 0.291 ----- RESID 5 (T): 0.112 0.301 -0.060 -1.908 1.808 ----- RESID 6 (S): 2.411 0.110 0.327 -1.383 0.006 ----- RESID 7 (E): 4.098 0.291 1.118 0.710 0.280 ----- RESID 8 (E): 1.666 0.122 0.022 -0.313 0.380 ----- RESID 9 (D): 0.750 0.081 -0.089 0.269 1.684 ----- RESID 10 (L): 0.390 0.140 -1.009 -0.040 2.428 ----- RESID 11 (C): -3.169 -0.093 ----- -0.171 5.123 ----- RESID 12 (P): ----- 0.172 -1.300 -1.610 -0.068 ----- RESID 13 (I): 5.671 0.087 0.125 -0.368 -2.733 ----- RESID 14 (C): 0.520 0.168 -0.651 -2.112 3.821 ----- RESID 15 (Y): 5.128 0.177 -0.903 -0.279 0.195 ----- RESID 16 (A): -1.549 0.533 -1.390 -1.073 1.644 ----- RESID 17 (H): 0.785 0.204 ----- 1.019 0.268 ----- RESID 18 (P): ----- 0.102 0.695 0.159 -0.800 ----- RESID 19 (I): 1.575 -0.740 0.652 2.071 -0.436 ----- RESID 20 (S): -1.415 0.334 -0.666 0.128 -1.477 ----- RESID 21 (A): 5.747 0.267 -0.517 0.033 0.289 ----- RESID 22 (V): -0.323 0.278 0.070 -1.052 -1.349 ----- RESID 23 (F): 1.089 0.387 1.048 -1.808 0.563 ----- RESID 24 (Q): -3.359 0.487 ----- -2.317 -1.351 ----- RESID 25 (P): ----- 0.276 2.890 1.254 4.384 ----- RESID 26 (C): 1.730 0.051 0.372 2.150 2.558 ----- RESID 27 (G): 4.377 ----- 1.845 1.426 ----- ----- RESID 28 (H): -0.723 0.028 -2.759 2.804 0.926 ----- RESID 29 (K): -8.760 0.346 0.054 0.617 2.165 ----- RESID 30 (S): -5.819 0.281 1.271 1.914 2.145 ----- RESID 31 (C): 0.547 0.702 0.782 0.228 3.267 ----- RESID 32 (K): -3.464 -0.174 -1.256 -0.421 0.646 ----- RESID 33 (A): 0.382 -0.184 2.134 1.368 0.409 ----- RESID 34 (C): 3.098 -0.314 2.368 2.401 2.943 ----- RESID 35 (I): -2.745 0.350 -1.097 -1.949 -1.728 ----- RESID 36 (N): 4.155 -0.021 1.140 -0.091 -0.789 ----- RESID 37 (Q): -1.566 0.020 0.491 0.183 -0.641 ----- RESID 38 (H): 0.787 0.060 0.968 1.123 2.373 ----- RESID 39 (L): -2.467 0.287 -0.656 -1.103 -0.683 ----- RESID 40 (M): -0.171 -0.022 0.492 0.974 -0.472 ----- RESID 41 (N): -6.309 0.178 -1.440 -0.562 0.664 ----- RESID 42 (N): -0.168 -0.038 -0.426 0.729 0.196 ----- RESID 43 (K): -4.552 0.110 0.091 -0.651 1.314 ----- RESID 44 (D): -2.052 -0.025 -1.753 -2.161 -0.483 ----- RESID 45 (C): -1.453 -0.766 2.010 3.278 7.363 ----- RESID 46 (F): 5.758 0.358 -0.198 -2.894 3.033 ----- RESID 47 (F): 0.417 0.173 -0.689 -1.119 0.490 ----- RESID 48 (C): 3.931 0.416 0.641 -0.300 4.377 ----- RESID 49 (K): -1.179 0.252 -1.076 0.974 -1.093 ----- RESID 50 (T): 1.292 0.133 0.038 0.509 -0.560 ----- RESID 51 (T): 2.515 -0.150 -0.434 1.173 0.083 ----- RESID 52 (I): 0.530 0.352 -0.128 -0.532 0.852 ----- RESID 53 (V): 1.330 0.086 0.252 -0.179 0.257 ----- RESID 54 (S): -0.892 -0.037 -1.195 0.009 -0.676 ----- RESID 55 (V): -1.862 -0.143 -0.514 0.880 1.218 ----- RESID 56 (E): -1.243 0.201 0.513 -0.672 0.521 ----- RESID 57 (D): 0.309 -0.166 0.295 1.288 0.522 ----- RESID 58 (W): -3.352 0.104 -1.151 0.012 1.658 ----- RESID 59 (E): -2.768 0.074 -1.002 -1.712 1.259 ----- RESID 60 (K): 3.802 -0.328 1.493 1.669 -0.954 ----- DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 54 Average Difference: -0.074 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 59 Average Difference: -0.103 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 55 Average Difference: -0.041 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 59 Average Difference: -0.024 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 58 Average Difference: -0.842 +/- 1.836 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.876 -0.186 RESID 2 (H): C 174.600 174.600 173.911 0.689 RESID 2 (H): CA 56.100 56.100 55.926 0.174 RESID 2 (H): CB 30.400 30.400 30.925 -0.525 RESID 3 (M): N 123.800 123.800 123.341 0.459 RESID 3 (M): HA 4.780 4.780 4.806 -0.026 RESID 3 (M): CA 53.100 53.100 52.893 0.207 RESID 3 (M): CB 32.100 32.100 33.527 -1.427 RESID 4 (P): HA 4.500 4.500 4.270 0.230 RESID 4 (P): C 177.000 177.000 175.821 1.179 RESID 4 (P): CA 63.200 63.200 62.978 0.222 RESID 4 (P): CB 32.100 32.100 31.470 0.630 RESID 5 (T): N 114.500 114.500 118.161 -3.661 RESID 5 (T): HA 4.380 4.380 4.190 0.190 RESID 5 (T): C 174.600 174.600 174.216 0.384 RESID 5 (T): CA 61.600 61.600 61.474 0.126 RESID 5 (T): CB 69.900 69.900 68.191 1.709 RESID 6 (S): N 118.200 118.200 120.674 -2.474 RESID 6 (S): HA 4.500 4.500 4.518 -0.018 RESID 6 (S): C 174.900 174.900 174.861 0.039 RESID 6 (S): CA 58.300 58.300 58.629 -0.329 RESID 6 (S): CB 63.900 63.900 64.143 -0.243 RESID 7 (E): N 123.100 123.100 124.127 -1.027 RESID 7 (E): HA 4.250 4.250 4.463 -0.213 RESID 7 (E): C 176.900 176.900 176.005 0.895 RESID 7 (E): CA 57.400 57.400 56.608 0.792 RESID 7 (E): CB 30.000 30.000 30.027 -0.027 RESID 8 (E): N 120.200 120.200 120.239 -0.039 RESID 8 (E): HA 4.250 4.250 4.422 -0.172 RESID 8 (E): C 176.100 176.100 175.259 0.841 RESID 8 (E): CA 57.200 57.200 55.373 1.827 RESID 8 (E): CB 30.200 30.200 31.734 -1.534 RESID 9 (D): N 120.300 120.300 122.772 -2.472 RESID 9 (D): HA 4.690 4.690 4.657 0.033 RESID 9 (D): C 175.300 175.300 175.037 0.263 RESID 9 (D): CA 54.200 54.200 53.812 0.388 RESID 9 (D): CB 41.300 41.300 38.602 2.698 RESID 10 (L): N 120.800 120.800 119.615 1.185 RESID 10 (L): HA 4.250 4.250 4.339 -0.089 RESID 10 (L): C 175.900 175.900 176.973 -1.073 RESID 10 (L): CA 54.400 54.400 54.193 0.207 RESID 10 (L): CB 44.300 44.300 43.324 0.976 RESID 11 (C): N 123.900 123.900 121.895 2.005 RESID 11 (C): HA 4.180 4.180 4.418 -0.238 RESID 11 (C): CA 57.300 57.300 57.105 0.195 RESID 11 (C): CB 32.100 32.100 27.132 4.968 RESID 12 (P): HA 4.060 4.060 3.955 0.105 RESID 12 (P): C 174.900 174.900 176.158 -1.258 RESID 12 (P): CA 63.000 63.000 64.752 -1.752 RESID 12 (P): CB 31.300 31.300 31.432 -0.132 RESID 13 (I): N 121.300 121.300 117.822 3.478 RESID 13 (I): HA 3.930 3.930 3.801 0.129 RESID 13 (I): C 176.800 176.800 177.425 -0.625 RESID 13 (I): CA 62.200 62.200 63.562 -1.361 RESID 13 (I): CB 35.500 35.500 37.761 -2.261 RESID 14 (C): N 116.200 116.200 116.976 -0.776 RESID 14 (C): HA 4.690 4.690 4.418 0.272 RESID 14 (C): C 175.700 175.700 176.525 -0.825 RESID 14 (C): CA 58.000 58.000 61.032 -3.033 RESID 14 (C): CB 32.700 32.700 28.564 4.136 RESID 15 (Y): N 121.700 121.700 115.802 5.898 RESID 15 (Y): HA 4.180 4.180 4.110 0.070 RESID 15 (Y): C 175.300 175.300 176.032 -0.732 RESID 15 (Y): CA 60.500 60.500 60.582 -0.082 RESID 15 (Y): CB 36.400 36.400 36.219 0.181 RESID 16 (A): N 120.300 120.300 122.538 -2.238 RESID 16 (A): HA 4.640 4.640 4.202 0.438 RESID 16 (A): C 176.100 176.100 176.739 -0.639 RESID 16 (A): CA 52.500 52.500 52.997 -0.497 RESID 16 (A): CB 21.000 21.000 19.881 1.119 RESID 17 (H): N 116.700 116.700 114.961 1.739 RESID 17 (H): HA 5.220 5.220 5.003 0.217 RESID 17 (H): CA 52.700 52.700 53.292 -0.592 RESID 17 (H): CB 32.000 32.000 31.472 0.528 RESID 18 (P): HA 4.830 4.830 4.639 0.191 RESID 18 (P): C 176.800 176.800 175.871 0.929 RESID 18 (P): CA 62.300 62.300 62.470 -0.170 RESID 18 (P): CB 32.400 32.400 33.189 -0.789 RESID 19 (I): N 120.800 120.800 118.819 1.981 RESID 19 (I): HA 3.270 3.270 4.041 -0.771 RESID 19 (I): C 176.200 176.200 175.202 0.998 RESID 19 (I): CA 64.100 64.100 61.492 2.607 RESID 19 (I): CB 38.200 38.200 38.761 -0.561 RESID 20 (S): N 117.000 117.000 116.846 0.154 RESID 20 (S): HA 5.180 5.180 5.179 0.001 RESID 20 (S): C 172.600 172.600 174.108 -1.508 RESID 20 (S): CA 58.100 58.100 57.811 0.289 RESID 20 (S): CB 64.300 64.300 65.500 -1.200 RESID 21 (A): N 128.100 128.100 122.954 5.146 RESID 21 (A): HA 5.540 5.540 5.150 0.390 RESID 21 (A): C 174.000 174.000 174.438 -0.438 RESID 21 (A): CA 51.300 51.300 52.160 -0.860 RESID 21 (A): CB 22.900 22.900 22.251 0.649 RESID 22 (V): N 118.400 118.400 121.106 -2.706 RESID 22 (V): HA 4.680 4.680 4.240 0.440 RESID 22 (V): C 173.600 173.600 173.607 -0.007 RESID 22 (V): CA 58.700 58.700 59.336 -0.636 RESID 22 (V): CB 35.000 35.000 36.006 -1.006 RESID 23 (F): N 128.300 128.300 127.534 0.766 RESID 23 (F): HA 5.390 5.390 4.965 0.425 RESID 23 (F): C 176.300 176.300 174.832 1.468 RESID 23 (F): CA 52.900 52.900 55.246 -2.346 RESID 23 (F): CB 38.600 38.600 37.664 0.936 RESID 24 (Q): N 120.600 120.600 124.181 -3.581 RESID 24 (Q): HA 5.050 5.050 4.921 0.129 RESID 24 (Q): CA 52.400 52.400 52.754 -0.354 RESID 24 (Q): CB 28.500 28.500 31.489 -2.989 RESID 25 (P): HA 4.900 4.900 4.684 0.216 RESID 25 (P): C 178.800 178.800 176.361 2.439 RESID 25 (P): CA 64.300 64.300 63.099 1.201 RESID 25 (P): CB 35.300 35.300 31.123 4.177 RESID 26 (C): N 121.300 121.300 119.006 2.294 RESID 26 (C): HA 4.410 4.410 4.428 -0.018 RESID 26 (C): C 176.400 176.400 176.429 -0.029 RESID 26 (C): CA 61.900 61.900 60.042 1.858 RESID 26 (C): CB 31.400 31.400 28.933 2.467 RESID 27 (G): N 111.600 111.600 107.203 4.397 RESID 27 (G): C 174.800 174.800 173.172 1.628 RESID 27 (G): CA 46.100 46.100 44.635 1.466 RESID 28 (H): N 120.700 120.700 121.762 -1.062 RESID 28 (H): HA 4.350 4.350 4.274 0.076 RESID 28 (H): C 171.100 171.100 173.805 -2.705 RESID 28 (H): CA 60.100 60.100 56.688 3.412 RESID 28 (H): CB 31.600 31.600 30.717 0.883 RESID 29 (K): N 113.200 113.200 122.637 -9.437 RESID 29 (K): HA 4.760 4.760 4.622 0.138 RESID 29 (K): C 175.500 175.500 174.979 0.521 RESID 29 (K): CA 55.300 55.300 54.481 0.819 RESID 29 (K): CB 37.600 37.600 36.231 1.369 RESID 30 (S): N 110.400 110.400 115.569 -5.169 RESID 30 (S): HA 4.930 4.930 4.688 0.242 RESID 30 (S): C 174.900 174.900 173.032 1.868 RESID 30 (S): CA 58.900 58.900 56.874 2.026 RESID 30 (S): CB 67.500 67.500 65.334 2.167 RESID 31 (C): N 121.000 121.000 117.816 3.184 RESID 31 (C): HA 5.410 5.410 4.944 0.466 RESID 31 (C): C 177.500 177.500 176.924 0.576 RESID 31 (C): CA 59.100 59.100 56.959 2.141 RESID 31 (C): CB 31.900 31.900 29.613 2.287 RESID 32 (K): N 122.800 122.800 122.950 -0.150 RESID 32 (K): HA 3.890 3.890 4.118 -0.228 RESID 32 (K): C 176.900 176.900 178.124 -1.224 RESID 32 (K): CA 59.100 59.100 59.320 -0.220 RESID 32 (K): CB 32.500 32.500 31.761 0.739 RESID 33 (A): N 122.100 122.100 121.791 0.309 RESID 33 (A): HA 4.130 4.130 4.142 -0.012 RESID 33 (A): C 181.500 181.500 179.482 2.018 RESID 33 (A): CA 55.900 55.900 54.831 1.069 RESID 33 (A): CB 18.100 18.100 17.919 0.180 RESID 34 (C): N 120.200 120.200 117.809 2.391 RESID 34 (C): HA 3.970 3.970 4.197 -0.227 RESID 34 (C): C 179.700 179.700 177.094 2.606 RESID 34 (C): CA 66.200 66.200 63.815 2.385 RESID 34 (C): CB 29.000 29.000 26.107 2.893 RESID 35 (I): N 118.100 118.100 120.375 -2.275 RESID 35 (I): HA 4.460 4.460 4.193 0.267 RESID 35 (I): C 175.900 175.900 177.108 -1.208 RESID 35 (I): CA 60.200 60.200 63.152 -2.952 RESID 35 (I): CB 36.500 36.500 38.480 -1.980 RESID 36 (N): N 122.900 122.900 118.269 4.631 RESID 36 (N): HA 4.390 4.390 4.372 0.018 RESID 36 (N): C 178.400 178.400 177.369 1.031 RESID 36 (N): CA 56.200 56.200 56.671 -0.471 RESID 36 (N): CB 37.500 37.500 38.712 -1.212 RESID 37 (Q): N 117.600 117.600 118.365 -0.765 RESID 37 (Q): HA 4.120 4.120 4.048 0.072 RESID 37 (Q): C 178.900 178.900 178.744 0.156 RESID 37 (Q): CA 58.600 58.600 58.797 -0.198 RESID 37 (Q): CB 28.500 28.500 28.950 -0.450 RESID 38 (H): N 121.500 121.500 120.136 1.364 RESID 38 (H): HA 4.390 4.390 4.393 -0.003 RESID 38 (H): C 177.900 177.900 176.966 0.934 RESID 38 (H): CA 60.200 60.200 58.850 1.350 RESID 38 (H): CB 32.200 32.200 29.973 2.227 RESID 39 (L): N 116.100 116.100 119.001 -2.901 RESID 39 (L): HA 4.680 4.680 4.498 0.182 RESID 39 (L): C 177.700 177.700 178.293 -0.593 RESID 39 (L): CA 55.400 55.400 56.245 -0.845 RESID 39 (L): CB 41.100 41.100 41.742 -0.642 RESID 40 (M): N 117.400 117.400 117.457 -0.057 RESID 40 (M): HA 4.200 4.200 4.290 -0.090 RESID 40 (M): C 177.500 177.500 177.262 0.238 RESID 40 (M): CA 58.400 58.400 56.615 1.785 RESID 40 (M): CB 32.200 32.200 31.827 0.373 RESID 41 (N): N 111.600 111.600 117.990 -6.390 RESID 41 (N): HA 4.960 4.960 4.743 0.217 RESID 41 (N): C 173.300 173.300 174.974 -1.674 RESID 41 (N): CA 53.000 53.000 53.644 -0.644 RESID 41 (N): CB 41.400 41.400 40.919 0.481 RESID 42 (N): N 117.800 117.800 116.876 0.924 RESID 42 (N): HA 4.790 4.790 4.843 -0.053 RESID 42 (N): C 173.200 173.200 173.109 0.091 RESID 42 (N): CA 52.400 52.400 52.238 0.162 RESID 42 (N): CB 41.900 41.900 41.096 0.804 RESID 43 (K): N 115.400 115.400 119.527 -4.127 RESID 43 (K): HA 4.490 4.490 4.453 0.037 RESID 43 (K): C 175.300 175.300 174.645 0.655 RESID 43 (K): CA 55.000 55.000 55.311 -0.311 RESID 43 (K): CB 34.000 34.000 33.217 0.783 RESID 44 (D): N 118.100 118.100 118.780 -0.680 RESID 44 (D): HA 4.870 4.870 4.787 0.083 RESID 44 (D): C 174.000 174.000 175.613 -1.613 RESID 44 (D): CA 51.700 51.700 53.239 -1.539 RESID 44 (D): CB 42.900 42.900 42.307 0.593 RESID 45 (C): N 120.300 120.300 121.397 -1.097 RESID 45 (C): HA 3.630 3.630 4.281 -0.651 RESID 45 (C): C 177.100 177.100 175.045 2.055 RESID 45 (C): CA 60.600 60.600 57.806 2.794 RESID 45 (C): CB 31.800 31.800 25.177 6.623 RESID 46 (F): N 125.400 125.400 118.490 6.910 RESID 46 (F): HA 3.920 3.920 3.594 0.326 RESID 46 (F): C 175.600 175.600 176.228 -0.628 RESID 46 (F): CA 58.500 58.500 61.265 -2.765 RESID 46 (F): CB 39.400 39.400 36.076 3.324 RESID 47 (F): N 119.400 119.400 118.411 0.989 RESID 47 (F): HA 4.490 4.490 4.279 0.211 RESID 47 (F): C 177.100 177.100 177.622 -0.522 RESID 47 (F): CA 59.400 59.400 60.395 -0.995 RESID 47 (F): CB 39.300 39.300 38.745 0.555 RESID 48 (C): N 117.300 117.300 112.403 4.897 RESID 48 (C): HA 5.090 5.090 4.824 0.266 RESID 48 (C): C 175.600 175.600 174.851 0.749 RESID 48 (C): CA 58.100 58.100 57.183 0.917 RESID 48 (C): CB 32.700 32.700 28.744 3.957 RESID 49 (K): N 117.100 117.100 119.180 -2.080 RESID 49 (K): HA 4.140 4.140 4.021 0.119 RESID 49 (K): C 174.900 174.900 175.535 -0.635 RESID 49 (K): CA 58.100 58.100 57.368 0.732 RESID 49 (K): CB 28.900 28.900 30.911 -2.011 RESID 50 (T): N 118.400 118.400 116.337 2.063 RESID 50 (T): HA 4.380 4.380 4.224 0.156 RESID 50 (T): C 174.900 174.900 174.613 0.287 RESID 50 (T): CA 63.700 63.700 63.341 0.359 RESID 50 (T): CB 68.800 68.800 69.454 -0.654 RESID 51 (T): N 126.000 126.000 121.742 4.258 RESID 51 (T): HA 4.090 4.090 4.118 -0.028 RESID 51 (T): C 174.300 174.300 174.721 -0.421 RESID 51 (T): CA 65.200 65.200 63.678 1.522 RESID 51 (T): CB 68.900 68.900 68.514 0.386 RESID 52 (I): N 129.100 129.100 129.077 0.023 RESID 52 (I): HA 4.240 4.240 3.902 0.338 RESID 52 (I): C 176.200 176.200 175.530 0.670 RESID 52 (I): CA 61.700 61.700 62.419 -0.719 RESID 52 (I): CB 38.900 38.900 37.332 1.568 RESID 53 (V): N 128.900 128.900 126.969 1.931 RESID 53 (V): HA 4.110 4.110 3.972 0.138 RESID 53 (V): C 176.400 176.400 176.258 0.142 RESID 53 (V): CA 63.900 63.900 64.284 -0.384 RESID 53 (V): CB 32.500 32.500 32.304 0.196 RESID 54 (S): N 113.100 113.100 114.109 -1.009 RESID 54 (S): HA 4.650 4.650 4.743 -0.093 RESID 54 (S): C 171.200 171.200 172.747 -1.547 RESID 54 (S): CA 57.600 57.600 57.626 -0.026 RESID 54 (S): CB 65.200 65.200 65.751 -0.552 RESID 55 (V): N 121.200 121.200 125.150 -3.950 RESID 55 (V): HA 4.790 4.790 4.721 0.069 RESID 55 (V): C 175.600 175.600 176.146 -0.546 RESID 55 (V): CA 61.900 61.900 62.089 -0.189 RESID 55 (V): CB 34.000 34.000 32.232 1.768 RESID 56 (E): N 126.900 126.900 128.737 -1.837 RESID 56 (E): HA 4.840 4.840 4.730 0.110 RESID 56 (E): C 175.900 175.900 175.258 0.642 RESID 56 (E): CA 53.800 53.800 54.248 -0.449 RESID 56 (E): CB 32.500 32.500 33.229 -0.729 RESID 57 (D): N 121.900 121.900 119.976 1.924 RESID 57 (D): HA 4.850 4.850 4.772 0.078 RESID 57 (D): C 175.700 175.700 175.595 0.105 RESID 57 (D): CA 55.300 55.300 53.890 1.410 RESID 57 (D): CB 41.300 41.300 41.192 0.108 RESID 58 (W): N 123.400 123.400 125.742 -2.342 RESID 58 (W): HA 4.640 4.640 4.813 -0.173 RESID 58 (W): C 174.300 174.300 174.814 -0.514 RESID 58 (W): CA 57.200 57.200 55.651 1.549 RESID 58 (W): CB 31.400 31.400 30.855 0.545 RESID 59 (E): N 125.300 125.300 128.550 -3.250 RESID 59 (E): HA 4.110 4.110 4.044 0.066 RESID 59 (E): C 174.200 174.200 175.947 -1.747 RESID 59 (E): CA 55.000 55.000 57.045 -2.045 RESID 59 (E): CB 31.600 31.600 29.886 1.714 RESID 60 (K): N 122.700 122.700 124.683 -1.983 RESID 60 (K): HA 3.710 3.710 3.660 0.050 RESID 60 (K): C 176.000 176.000 176.526 -0.526 RESID 60 (K): CA 56.700 56.700 57.651 -0.951 RESID 60 (K): CB 32.800 32.800 32.837 -0.037 N HA C CA CB H RESID 3 (M): 0.459 -0.026 ----- 0.207 -1.427 ----- RESID 4 (P): ----- 0.230 1.179 0.222 0.630 ----- RESID 5 (T): -3.661 0.190 0.384 0.126 1.709 ----- RESID 6 (S): -2.474 -0.018 0.039 -0.329 -0.243 ----- RESID 7 (E): -1.027 -0.213 0.895 0.792 -0.027 ----- RESID 8 (E): -0.039 -0.172 0.841 1.827 -1.534 ----- RESID 9 (D): -2.472 0.033 0.263 0.388 2.698 ----- RESID 10 (L): 1.185 -0.089 -1.073 0.207 0.976 ----- RESID 11 (C): 2.005 -0.238 ----- 0.195 4.968 ----- RESID 12 (P): ----- 0.105 -1.258 -1.752 -0.132 ----- RESID 13 (I): 3.478 0.129 -0.625 -1.361 -2.261 ----- RESID 14 (C): -0.776 0.272 -0.825 -3.033 4.136 ----- RESID 15 (Y): 5.898 0.070 -0.732 -0.082 0.181 ----- RESID 16 (A): -2.238 0.438 -0.639 -0.497 1.119 ----- RESID 17 (H): 1.739 0.217 ----- -0.592 0.528 ----- RESID 18 (P): ----- 0.191 0.929 -0.170 -0.789 ----- RESID 19 (I): 1.981 -0.771 0.998 2.607 -0.561 ----- RESID 20 (S): 0.154 0.001 -1.508 0.289 -1.200 ----- RESID 21 (A): 5.146 0.390 -0.438 -0.860 0.649 ----- RESID 22 (V): -2.706 0.440 -0.007 -0.636 -1.006 ----- RESID 23 (F): 0.766 0.425 1.468 -2.346 0.936 ----- RESID 24 (Q): -3.581 0.129 ----- -0.354 -2.989 ----- RESID 25 (P): ----- 0.216 2.439 1.201 4.177 ----- RESID 26 (C): 2.294 -0.018 -0.029 1.858 2.467 ----- RESID 27 (G): 4.397 ----- 1.628 1.466 ----- ----- RESID 28 (H): -1.062 0.076 -2.705 3.412 0.883 ----- RESID 29 (K): -9.437 0.138 0.521 0.819 1.369 ----- RESID 30 (S): -5.169 0.242 1.868 2.026 2.167 ----- RESID 31 (C): 3.184 0.466 0.576 2.141 2.287 ----- RESID 32 (K): -0.150 -0.228 -1.224 -0.220 0.739 ----- RESID 33 (A): 0.309 -0.012 2.018 1.069 0.180 ----- RESID 34 (C): 2.391 -0.227 2.606 2.385 2.893 ----- RESID 35 (I): -2.275 0.267 -1.208 -2.952 -1.980 ----- RESID 36 (N): 4.631 0.018 1.031 -0.471 -1.212 ----- RESID 37 (Q): -0.765 0.072 0.156 -0.198 -0.450 ----- RESID 38 (H): 1.364 -0.003 0.934 1.350 2.227 ----- RESID 39 (L): -2.901 0.182 -0.593 -0.845 -0.642 ----- RESID 40 (M): -0.057 -0.090 0.238 1.785 0.373 ----- RESID 41 (N): -6.390 0.217 -1.674 -0.644 0.481 ----- RESID 42 (N): 0.924 -0.053 0.091 0.162 0.804 ----- RESID 43 (K): -4.127 0.037 0.655 -0.311 0.783 ----- RESID 44 (D): -0.680 0.083 -1.613 -1.539 0.593 ----- RESID 45 (C): -1.097 -0.651 2.055 2.794 6.623 ----- RESID 46 (F): 6.910 0.326 -0.628 -2.765 3.324 ----- RESID 47 (F): 0.989 0.211 -0.522 -0.995 0.555 ----- RESID 48 (C): 4.897 0.266 0.749 0.917 3.957 ----- RESID 49 (K): -2.080 0.119 -0.635 0.732 -2.011 ----- RESID 50 (T): 2.063 0.156 0.287 0.359 -0.654 ----- RESID 51 (T): 4.258 -0.028 -0.421 1.522 0.386 ----- RESID 52 (I): 0.023 0.338 0.670 -0.719 1.568 ----- RESID 53 (V): 1.931 0.138 0.142 -0.384 0.196 ----- RESID 54 (S): -1.009 -0.093 -1.547 -0.026 -0.552 ----- RESID 55 (V): -3.950 0.069 -0.546 -0.189 1.768 ----- RESID 56 (E): -1.837 0.110 0.642 -0.449 -0.729 ----- RESID 57 (D): 1.924 0.078 0.105 1.410 0.108 ----- RESID 58 (W): -2.342 -0.173 -0.514 1.549 0.545 ----- RESID 59 (E): -3.250 0.066 -1.747 -2.045 1.714 ----- RESID 60 (K): -1.983 0.050 -0.526 -0.951 -0.037 ----- DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 54 Average Difference: 0.078 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 59 Average Difference: -0.066 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 55 Average Difference: -0.070 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 59 Average Difference: -0.140 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.955 ppm Count: 58 Average Difference: -0.702 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.700 -0.010 RESID 2 (H): C 174.600 174.600 173.875 0.725 RESID 2 (H): CA 56.100 56.100 55.531 0.569 RESID 2 (H): CB 30.400 30.400 30.785 -0.385 RESID 3 (M): N 123.800 123.800 119.120 4.680 RESID 3 (M): HA 4.780 4.780 4.635 0.145 RESID 3 (M): CA 53.100 53.100 53.664 -0.564 RESID 3 (M): CB 32.100 32.100 33.112 -1.012 RESID 4 (P): HA 4.500 4.500 4.387 0.113 RESID 4 (P): C 177.000 177.000 177.500 -0.500 RESID 4 (P): CA 63.200 63.200 64.175 -0.975 RESID 4 (P): CB 32.100 32.100 32.265 -0.165 RESID 5 (T): N 114.500 114.500 114.783 -0.283 RESID 5 (T): HA 4.380 4.380 4.566 -0.186 RESID 5 (T): C 174.600 174.600 173.154 1.446 RESID 5 (T): CA 61.600 61.600 61.312 0.288 RESID 5 (T): CB 69.900 69.900 69.271 0.629 RESID 6 (S): N 118.200 118.200 120.943 -2.743 RESID 6 (S): HA 4.500 4.500 4.648 -0.148 RESID 6 (S): C 174.900 174.900 173.782 1.118 RESID 6 (S): CA 58.300 58.300 57.519 0.781 RESID 6 (S): CB 63.900 63.900 64.573 -0.673 RESID 7 (E): N 123.100 123.100 125.053 -1.953 RESID 7 (E): HA 4.250 4.250 4.487 -0.237 RESID 7 (E): C 176.900 176.900 175.491 1.409 RESID 7 (E): CA 57.400 57.400 56.785 0.615 RESID 7 (E): CB 30.000 30.000 30.623 -0.623 RESID 8 (E): N 120.200 120.200 118.296 1.904 RESID 8 (E): HA 4.250 4.250 4.409 -0.159 RESID 8 (E): C 176.100 176.100 174.509 1.591 RESID 8 (E): CA 57.200 57.200 55.838 1.362 RESID 8 (E): CB 30.200 30.200 31.347 -1.147 RESID 9 (D): N 120.300 120.300 117.915 2.385 RESID 9 (D): HA 4.690 4.690 4.378 0.312 RESID 9 (D): C 175.300 175.300 174.829 0.471 RESID 9 (D): CA 54.200 54.200 54.863 -0.663 RESID 9 (D): CB 41.300 41.300 40.109 1.191 RESID 10 (L): N 120.800 120.800 117.862 2.938 RESID 10 (L): HA 4.250 4.250 4.102 0.148 RESID 10 (L): C 175.900 175.900 176.844 -0.944 RESID 10 (L): CA 54.400 54.400 54.160 0.240 RESID 10 (L): CB 44.300 44.300 42.130 2.170 RESID 11 (C): N 123.900 123.900 125.490 -1.590 RESID 11 (C): HA 4.180 4.180 4.434 -0.254 RESID 11 (C): CA 57.300 57.300 57.383 -0.083 RESID 11 (C): CB 32.100 32.100 27.342 4.758 RESID 12 (P): HA 4.060 4.060 4.320 -0.260 RESID 12 (P): C 174.900 174.900 176.648 -1.748 RESID 12 (P): CA 63.000 63.000 64.987 -1.987 RESID 12 (P): CB 31.300 31.300 31.443 -0.143 RESID 13 (I): N 121.300 121.300 117.128 4.172 RESID 13 (I): HA 3.930 3.930 4.054 -0.124 RESID 13 (I): C 176.800 176.800 177.438 -0.638 RESID 13 (I): CA 62.200 62.200 63.240 -1.040 RESID 13 (I): CB 35.500 35.500 38.448 -2.948 RESID 14 (C): N 116.200 116.200 116.757 -0.557 RESID 14 (C): HA 4.690 4.690 4.533 0.157 RESID 14 (C): C 175.700 175.700 176.280 -0.580 RESID 14 (C): CA 58.000 58.000 60.402 -2.402 RESID 14 (C): CB 32.700 32.700 28.942 3.758 RESID 15 (Y): N 121.700 121.700 118.787 2.913 RESID 15 (Y): HA 4.180 4.180 3.993 0.187 RESID 15 (Y): C 175.300 175.300 175.110 0.190 RESID 15 (Y): CA 60.500 60.500 60.646 -0.146 RESID 15 (Y): CB 36.400 36.400 36.876 -0.476 RESID 16 (A): N 120.300 120.300 119.217 1.083 RESID 16 (A): HA 4.640 4.640 4.028 0.612 RESID 16 (A): C 176.100 176.100 175.882 0.218 RESID 16 (A): CA 52.500 52.500 53.019 -0.519 RESID 16 (A): CB 21.000 21.000 19.532 1.468 RESID 17 (H): N 116.700 116.700 113.460 3.240 RESID 17 (H): HA 5.220 5.220 5.098 0.122 RESID 17 (H): CA 52.700 52.700 52.078 0.622 RESID 17 (H): CB 32.000 32.000 32.869 -0.869 RESID 18 (P): HA 4.830 4.830 4.568 0.262 RESID 18 (P): C 176.800 176.800 176.161 0.639 RESID 18 (P): CA 62.300 62.300 62.407 -0.107 RESID 18 (P): CB 32.400 32.400 33.179 -0.779 RESID 19 (I): N 120.800 120.800 118.829 1.971 RESID 19 (I): HA 3.270 3.270 4.189 -0.919 RESID 19 (I): C 176.200 176.200 175.094 1.106 RESID 19 (I): CA 64.100 64.100 61.491 2.609 RESID 19 (I): CB 38.200 38.200 39.151 -0.951 RESID 20 (S): N 117.000 117.000 118.189 -1.189 RESID 20 (S): HA 5.180 5.180 4.844 0.336 RESID 20 (S): C 172.600 172.600 173.567 -0.967 RESID 20 (S): CA 58.100 58.100 58.419 -0.319 RESID 20 (S): CB 64.300 64.300 65.916 -1.616 RESID 21 (A): N 128.100 128.100 124.430 3.670 RESID 21 (A): HA 5.540 5.540 5.219 0.321 RESID 21 (A): C 174.000 174.000 174.482 -0.482 RESID 21 (A): CA 51.300 51.300 50.741 0.559 RESID 21 (A): CB 22.900 22.900 22.365 0.535 RESID 22 (V): N 118.400 118.400 121.980 -3.580 RESID 22 (V): HA 4.680 4.680 4.358 0.322 RESID 22 (V): C 173.600 173.600 173.801 -0.201 RESID 22 (V): CA 58.700 58.700 59.204 -0.504 RESID 22 (V): CB 35.000 35.000 35.999 -1.000 RESID 23 (F): N 128.300 128.300 127.471 0.829 RESID 23 (F): HA 5.390 5.390 5.088 0.302 RESID 23 (F): C 176.300 176.300 175.172 1.128 RESID 23 (F): CA 52.900 52.900 55.446 -2.546 RESID 23 (F): CB 38.600 38.600 37.111 1.489 RESID 24 (Q): N 120.600 120.600 123.857 -3.257 RESID 24 (Q): HA 5.050 5.050 4.655 0.395 RESID 24 (Q): CA 52.400 52.400 53.418 -1.018 RESID 24 (Q): CB 28.500 28.500 31.355 -2.855 RESID 25 (P): HA 4.900 4.900 4.671 0.229 RESID 25 (P): C 178.800 178.800 176.156 2.644 RESID 25 (P): CA 64.300 64.300 62.626 1.674 RESID 25 (P): CB 35.300 35.300 30.939 4.361 RESID 26 (C): N 121.300 121.300 118.371 2.929 RESID 26 (C): HA 4.410 4.410 4.397 0.013 RESID 26 (C): C 176.400 176.400 175.971 0.429 RESID 26 (C): CA 61.900 61.900 59.915 1.985 RESID 26 (C): CB 31.400 31.400 27.722 3.678 RESID 27 (G): N 111.600 111.600 109.886 1.714 RESID 27 (G): C 174.800 174.800 173.129 1.671 RESID 27 (G): CA 46.100 46.100 45.106 0.994 RESID 28 (H): N 120.700 120.700 118.447 2.253 RESID 28 (H): HA 4.350 4.350 4.743 -0.393 RESID 28 (H): C 171.100 171.100 173.406 -2.306 RESID 28 (H): CA 60.100 60.100 54.523 5.577 RESID 28 (H): CB 31.600 31.600 32.680 -1.080 RESID 29 (K): N 113.200 113.200 122.776 -9.576 RESID 29 (K): HA 4.760 4.760 4.467 0.293 RESID 29 (K): C 175.500 175.500 174.958 0.542 RESID 29 (K): CA 55.300 55.300 54.821 0.479 RESID 29 (K): CB 37.600 37.600 35.568 2.033 RESID 30 (S): N 110.400 110.400 113.350 -2.950 RESID 30 (S): HA 4.930 4.930 4.689 0.241 RESID 30 (S): C 174.900 174.900 172.303 2.597 RESID 30 (S): CA 58.900 58.900 57.086 1.814 RESID 30 (S): CB 67.500 67.500 64.907 2.593 RESID 31 (C): N 121.000 121.000 117.241 3.759 RESID 31 (C): HA 5.410 5.410 4.965 0.445 RESID 31 (C): C 177.500 177.500 176.688 0.812 RESID 31 (C): CA 59.100 59.100 57.234 1.866 RESID 31 (C): CB 31.900 31.900 30.118 1.782 RESID 32 (K): N 122.800 122.800 122.691 0.109 RESID 32 (K): HA 3.890 3.890 4.056 -0.166 RESID 32 (K): C 176.900 176.900 178.801 -1.901 RESID 32 (K): CA 59.100 59.100 59.731 -0.631 RESID 32 (K): CB 32.500 32.500 31.930 0.570 RESID 33 (A): N 122.100 122.100 121.133 0.967 RESID 33 (A): HA 4.130 4.130 4.177 -0.047 RESID 33 (A): C 181.500 181.500 180.162 1.338 RESID 33 (A): CA 55.900 55.900 54.920 0.980 RESID 33 (A): CB 18.100 18.100 18.003 0.097 RESID 34 (C): N 120.200 120.200 117.573 2.627 RESID 34 (C): HA 3.970 3.970 4.226 -0.256 RESID 34 (C): C 179.700 179.700 177.149 2.551 RESID 34 (C): CA 66.200 66.200 64.051 2.149 RESID 34 (C): CB 29.000 29.000 26.125 2.875 RESID 35 (I): N 118.100 118.100 120.893 -2.793 RESID 35 (I): HA 4.460 4.460 4.094 0.366 RESID 35 (I): C 175.900 175.900 177.189 -1.289 RESID 35 (I): CA 60.200 60.200 63.232 -3.032 RESID 35 (I): CB 36.500 36.500 38.418 -1.918 RESID 36 (N): N 122.900 122.900 118.351 4.549 RESID 36 (N): HA 4.390 4.390 4.340 0.050 RESID 36 (N): C 178.400 178.400 177.583 0.817 RESID 36 (N): CA 56.200 56.200 56.770 -0.570 RESID 36 (N): CB 37.500 37.500 38.531 -1.031 RESID 37 (Q): N 117.600 117.600 118.728 -1.128 RESID 37 (Q): HA 4.120 4.120 4.044 0.076 RESID 37 (Q): C 178.900 178.900 178.576 0.324 RESID 37 (Q): CA 58.600 58.600 58.698 -0.098 RESID 37 (Q): CB 28.500 28.500 28.927 -0.427 RESID 38 (H): N 121.500 121.500 120.875 0.625 RESID 38 (H): HA 4.390 4.390 4.269 0.121 RESID 38 (H): C 177.900 177.900 177.021 0.879 RESID 38 (H): CA 60.200 60.200 59.439 0.761 RESID 38 (H): CB 32.200 32.200 29.738 2.462 RESID 39 (L): N 116.100 116.100 117.276 -1.176 RESID 39 (L): HA 4.680 4.680 4.591 0.089 RESID 39 (L): C 177.700 177.700 177.568 0.132 RESID 39 (L): CA 55.400 55.400 55.906 -0.505 RESID 39 (L): CB 41.100 41.100 41.803 -0.703 RESID 40 (M): N 117.400 117.400 115.786 1.614 RESID 40 (M): HA 4.200 4.200 4.253 -0.053 RESID 40 (M): C 177.500 177.500 176.941 0.559 RESID 40 (M): CA 58.400 58.400 57.317 1.083 RESID 40 (M): CB 32.200 32.200 32.730 -0.530 RESID 41 (N): N 111.600 111.600 116.318 -4.718 RESID 41 (N): HA 4.960 4.960 4.792 0.168 RESID 41 (N): C 173.300 173.300 175.379 -2.079 RESID 41 (N): CA 53.000 53.000 53.879 -0.879 RESID 41 (N): CB 41.400 41.400 40.976 0.424 RESID 42 (N): N 117.800 117.800 119.301 -1.501 RESID 42 (N): HA 4.790 4.790 4.901 -0.111 RESID 42 (N): C 173.200 173.200 172.952 0.248 RESID 42 (N): CA 52.400 52.400 51.966 0.434 RESID 42 (N): CB 41.900 41.900 42.171 -0.271 RESID 43 (K): N 115.400 115.400 120.799 -5.399 RESID 43 (K): HA 4.490 4.490 4.580 -0.090 RESID 43 (K): C 175.300 175.300 174.342 0.958 RESID 43 (K): CA 55.000 55.000 55.647 -0.647 RESID 43 (K): CB 34.000 34.000 33.376 0.624 RESID 44 (D): N 118.100 118.100 120.787 -2.687 RESID 44 (D): HA 4.870 4.870 4.891 -0.021 RESID 44 (D): C 174.000 174.000 173.933 0.067 RESID 44 (D): CA 51.700 51.700 53.081 -1.381 RESID 44 (D): CB 42.900 42.900 44.819 -1.919 RESID 45 (C): N 120.300 120.300 120.418 -0.118 RESID 45 (C): HA 3.630 3.630 3.927 -0.297 RESID 45 (C): C 177.100 177.100 175.246 1.854 RESID 45 (C): CA 60.600 60.600 57.864 2.736 RESID 45 (C): CB 31.800 31.800 25.916 5.884 RESID 46 (F): N 125.400 125.400 117.271 8.129 RESID 46 (F): HA 3.920 3.920 3.576 0.344 RESID 46 (F): C 175.600 175.600 176.107 -0.507 RESID 46 (F): CA 58.500 58.500 60.934 -2.434 RESID 46 (F): CB 39.400 39.400 36.505 2.895 RESID 47 (F): N 119.400 119.400 117.802 1.598 RESID 47 (F): HA 4.490 4.490 4.363 0.127 RESID 47 (F): C 177.100 177.100 177.328 -0.228 RESID 47 (F): CA 59.400 59.400 60.208 -0.808 RESID 47 (F): CB 39.300 39.300 38.836 0.464 RESID 48 (C): N 117.300 117.300 113.158 4.142 RESID 48 (C): HA 5.090 5.090 4.867 0.223 RESID 48 (C): C 175.600 175.600 175.116 0.484 RESID 48 (C): CA 58.100 58.100 57.773 0.327 RESID 48 (C): CB 32.700 32.700 29.056 3.644 RESID 49 (K): N 117.100 117.100 117.843 -0.743 RESID 49 (K): HA 4.140 4.140 3.885 0.255 RESID 49 (K): C 174.900 174.900 175.383 -0.483 RESID 49 (K): CA 58.100 58.100 57.626 0.474 RESID 49 (K): CB 28.900 28.900 31.432 -2.532 RESID 50 (T): N 118.400 118.400 117.285 1.115 RESID 50 (T): HA 4.380 4.380 4.169 0.211 RESID 50 (T): C 174.900 174.900 175.010 -0.110 RESID 50 (T): CA 63.700 63.700 64.327 -0.627 RESID 50 (T): CB 68.800 68.800 69.281 -0.481 RESID 51 (T): N 126.000 126.000 122.734 3.266 RESID 51 (T): HA 4.090 4.090 4.420 -0.330 RESID 51 (T): C 174.300 174.300 174.556 -0.256 RESID 51 (T): CA 65.200 65.200 63.090 2.110 RESID 51 (T): CB 68.900 68.900 69.432 -0.532 RESID 52 (I): N 129.100 129.100 127.948 1.152 RESID 52 (I): HA 4.240 4.240 3.922 0.318 RESID 52 (I): C 176.200 176.200 176.050 0.150 RESID 52 (I): CA 61.700 61.700 61.532 0.168 RESID 52 (I): CB 38.900 38.900 36.479 2.421 RESID 53 (V): N 128.900 128.900 128.597 0.303 RESID 53 (V): HA 4.110 4.110 4.196 -0.086 RESID 53 (V): C 176.400 176.400 176.048 0.352 RESID 53 (V): CA 63.900 63.900 63.313 0.587 RESID 53 (V): CB 32.500 32.500 32.542 -0.042 RESID 54 (S): N 113.100 113.100 113.383 -0.283 RESID 54 (S): HA 4.650 4.650 4.717 -0.067 RESID 54 (S): C 171.200 171.200 172.494 -1.294 RESID 54 (S): CA 57.600 57.600 58.126 -0.526 RESID 54 (S): CB 65.200 65.200 65.229 -0.029 RESID 55 (V): N 121.200 121.200 124.799 -3.599 RESID 55 (V): HA 4.790 4.790 4.912 -0.122 RESID 55 (V): C 175.600 175.600 175.501 0.099 RESID 55 (V): CA 61.900 61.900 61.239 0.661 RESID 55 (V): CB 34.000 34.000 31.858 2.142 RESID 56 (E): N 126.900 126.900 128.166 -1.266 RESID 56 (E): HA 4.840 4.840 4.547 0.293 RESID 56 (E): C 175.900 175.900 175.493 0.407 RESID 56 (E): CA 53.800 53.800 54.322 -0.522 RESID 56 (E): CB 32.500 32.500 33.150 -0.650 RESID 57 (D): N 121.900 121.900 125.616 -3.716 RESID 57 (D): HA 4.850 4.850 4.927 -0.077 RESID 57 (D): C 175.700 175.700 175.817 -0.117 RESID 57 (D): CA 55.300 55.300 55.088 0.212 RESID 57 (D): CB 41.300 41.300 40.648 0.652 RESID 58 (W): N 123.400 123.400 129.504 -6.104 RESID 58 (W): HA 4.640 4.640 4.602 0.038 RESID 58 (W): C 174.300 174.300 175.443 -1.143 RESID 58 (W): CA 57.200 57.200 57.249 -0.049 RESID 58 (W): CB 31.400 31.400 29.621 1.779 RESID 59 (E): N 125.300 125.300 126.183 -0.883 RESID 59 (E): HA 4.110 4.110 4.244 -0.134 RESID 59 (E): C 174.200 174.200 175.878 -1.678 RESID 59 (E): CA 55.000 55.000 55.758 -0.758 RESID 59 (E): CB 31.600 31.600 30.167 1.433 RESID 60 (K): N 122.700 122.700 123.411 -0.711 RESID 60 (K): HA 3.710 3.710 3.101 0.609 RESID 60 (K): C 176.000 176.000 176.606 -0.606 RESID 60 (K): CA 56.700 56.700 55.921 0.779 RESID 60 (K): CB 32.800 32.800 32.030 0.770 N HA C CA CB H RESID 3 (M): 4.680 0.145 ----- -0.564 -1.012 ----- RESID 4 (P): ----- 0.113 -0.500 -0.975 -0.165 ----- RESID 5 (T): -0.283 -0.186 1.446 0.288 0.629 ----- RESID 6 (S): -2.743 -0.148 1.118 0.781 -0.673 ----- RESID 7 (E): -1.953 -0.237 1.409 0.615 -0.623 ----- RESID 8 (E): 1.904 -0.159 1.591 1.362 -1.147 ----- RESID 9 (D): 2.385 0.312 0.471 -0.663 1.191 ----- RESID 10 (L): 2.938 0.148 -0.944 0.240 2.170 ----- RESID 11 (C): -1.590 -0.254 ----- -0.083 4.758 ----- RESID 12 (P): ----- -0.260 -1.748 -1.987 -0.143 ----- RESID 13 (I): 4.172 -0.124 -0.638 -1.040 -2.948 ----- RESID 14 (C): -0.557 0.157 -0.580 -2.402 3.758 ----- RESID 15 (Y): 2.913 0.187 0.190 -0.146 -0.476 ----- RESID 16 (A): 1.083 0.612 0.218 -0.519 1.468 ----- RESID 17 (H): 3.240 0.122 ----- 0.622 -0.869 ----- RESID 18 (P): ----- 0.262 0.639 -0.107 -0.779 ----- RESID 19 (I): 1.971 -0.919 1.106 2.609 -0.951 ----- RESID 20 (S): -1.189 0.336 -0.967 -0.319 -1.616 ----- RESID 21 (A): 3.670 0.321 -0.482 0.559 0.535 ----- RESID 22 (V): -3.580 0.322 -0.201 -0.504 -1.000 ----- RESID 23 (F): 0.829 0.302 1.128 -2.546 1.489 ----- RESID 24 (Q): -3.257 0.395 ----- -1.018 -2.855 ----- RESID 25 (P): ----- 0.229 2.644 1.674 4.361 ----- RESID 26 (C): 2.929 0.013 0.429 1.985 3.678 ----- RESID 27 (G): 1.714 ----- 1.671 0.994 ----- ----- RESID 28 (H): 2.253 -0.393 -2.306 5.577 -1.080 ----- RESID 29 (K): -9.576 0.293 0.542 0.479 2.033 ----- RESID 30 (S): -2.950 0.241 2.597 1.814 2.593 ----- RESID 31 (C): 3.759 0.445 0.812 1.866 1.782 ----- RESID 32 (K): 0.109 -0.166 -1.901 -0.631 0.570 ----- RESID 33 (A): 0.967 -0.047 1.338 0.980 0.097 ----- RESID 34 (C): 2.627 -0.256 2.551 2.149 2.875 ----- RESID 35 (I): -2.793 0.366 -1.289 -3.032 -1.918 ----- RESID 36 (N): 4.549 0.050 0.817 -0.570 -1.031 ----- RESID 37 (Q): -1.128 0.076 0.324 -0.098 -0.427 ----- RESID 38 (H): 0.625 0.121 0.879 0.761 2.462 ----- RESID 39 (L): -1.176 0.089 0.132 -0.505 -0.703 ----- RESID 40 (M): 1.614 -0.053 0.559 1.083 -0.530 ----- RESID 41 (N): -4.718 0.168 -2.079 -0.879 0.424 ----- RESID 42 (N): -1.501 -0.111 0.248 0.434 -0.271 ----- RESID 43 (K): -5.399 -0.090 0.958 -0.647 0.624 ----- RESID 44 (D): -2.687 -0.021 0.067 -1.381 -1.919 ----- RESID 45 (C): -0.118 -0.297 1.854 2.736 5.884 ----- RESID 46 (F): 8.129 0.344 -0.507 -2.434 2.895 ----- RESID 47 (F): 1.598 0.127 -0.228 -0.808 0.464 ----- RESID 48 (C): 4.142 0.223 0.484 0.327 3.644 ----- RESID 49 (K): -0.743 0.255 -0.483 0.474 -2.532 ----- RESID 50 (T): 1.115 0.211 -0.110 -0.627 -0.481 ----- RESID 51 (T): 3.266 -0.330 -0.256 2.110 -0.532 ----- RESID 52 (I): 1.152 0.318 0.150 0.168 2.421 ----- RESID 53 (V): 0.303 -0.086 0.352 0.587 -0.042 ----- RESID 54 (S): -0.283 -0.067 -1.294 -0.526 -0.029 ----- RESID 55 (V): -3.599 -0.122 0.099 0.661 2.142 ----- RESID 56 (E): -1.266 0.293 0.407 -0.522 -0.650 ----- RESID 57 (D): -3.716 -0.077 -0.117 0.212 0.652 ----- RESID 58 (W): -6.104 0.038 -1.143 -0.049 1.779 ----- RESID 59 (E): -0.883 -0.134 -1.678 -0.758 1.433 ----- RESID 60 (K): -0.711 0.609 -0.606 0.779 0.770 ----- DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 54 Average Difference: -0.114 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 59 Average Difference: -0.064 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 55 Average Difference: -0.180 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 59 Average Difference: -0.155 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 1.979 ppm Count: 58 Average Difference: -0.548 +/- 1.918 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.318 0.372 RESID 2 (H): C 174.600 174.600 173.791 0.809 RESID 2 (H): CA 56.100 56.100 56.091 0.009 RESID 2 (H): CB 30.400 30.400 30.021 0.379 RESID 3 (M): N 123.800 123.800 122.583 1.217 RESID 3 (M): HA 4.780 4.780 4.181 0.599 RESID 3 (M): CA 53.100 53.100 54.818 -1.718 RESID 3 (M): CB 32.100 32.100 32.275 -0.175 RESID 4 (P): HA 4.500 4.500 4.664 -0.164 RESID 4 (P): C 177.000 177.000 176.767 0.233 RESID 4 (P): CA 63.200 63.200 62.664 0.536 RESID 4 (P): CB 32.100 32.100 30.969 1.131 RESID 5 (T): N 114.500 114.500 116.118 -1.618 RESID 5 (T): HA 4.380 4.380 4.458 -0.078 RESID 5 (T): C 174.600 174.600 173.980 0.620 RESID 5 (T): CA 61.600 61.600 61.771 -0.171 RESID 5 (T): CB 69.900 69.900 67.674 2.226 RESID 6 (S): N 118.200 118.200 119.325 -1.125 RESID 6 (S): HA 4.500 4.500 4.558 -0.058 RESID 6 (S): C 174.900 174.900 173.362 1.538 RESID 6 (S): CA 58.300 58.300 58.087 0.213 RESID 6 (S): CB 63.900 63.900 64.910 -1.010 RESID 7 (E): N 123.100 123.100 125.301 -2.201 RESID 7 (E): HA 4.250 4.250 4.476 -0.226 RESID 7 (E): C 176.900 176.900 175.643 1.257 RESID 7 (E): CA 57.400 57.400 56.181 1.219 RESID 7 (E): CB 30.000 30.000 30.063 -0.063 RESID 8 (E): N 120.200 120.200 124.042 -3.842 RESID 8 (E): HA 4.250 4.250 4.412 -0.162 RESID 8 (E): C 176.100 176.100 175.309 0.791 RESID 8 (E): CA 57.200 57.200 55.923 1.277 RESID 8 (E): CB 30.200 30.200 31.969 -1.769 RESID 9 (D): N 120.300 120.300 122.899 -2.599 RESID 9 (D): HA 4.690 4.690 4.684 0.006 RESID 9 (D): C 175.300 175.300 174.882 0.418 RESID 9 (D): CA 54.200 54.200 53.862 0.338 RESID 9 (D): CB 41.300 41.300 39.636 1.664 RESID 10 (L): N 120.800 120.800 120.070 0.730 RESID 10 (L): HA 4.250 4.250 4.251 -0.001 RESID 10 (L): C 175.900 175.900 177.082 -1.182 RESID 10 (L): CA 54.400 54.400 53.854 0.546 RESID 10 (L): CB 44.300 44.300 43.091 1.209 RESID 11 (C): N 123.900 123.900 122.997 0.903 RESID 11 (C): HA 4.180 4.180 4.479 -0.299 RESID 11 (C): CA 57.300 57.300 57.380 -0.080 RESID 11 (C): CB 32.100 32.100 27.053 5.047 RESID 12 (P): HA 4.060 4.060 4.407 -0.347 RESID 12 (P): C 174.900 174.900 176.598 -1.698 RESID 12 (P): CA 63.000 63.000 65.195 -2.195 RESID 12 (P): CB 31.300 31.300 31.525 -0.225 RESID 13 (I): N 121.300 121.300 116.624 4.676 RESID 13 (I): HA 3.930 3.930 4.144 -0.214 RESID 13 (I): C 176.800 176.800 177.000 -0.200 RESID 13 (I): CA 62.200 62.200 62.827 -0.627 RESID 13 (I): CB 35.500 35.500 38.821 -3.321 RESID 14 (C): N 116.200 116.200 116.451 -0.251 RESID 14 (C): HA 4.690 4.690 4.678 0.012 RESID 14 (C): C 175.700 175.700 176.026 -0.326 RESID 14 (C): CA 58.000 58.000 59.552 -1.552 RESID 14 (C): CB 32.700 32.700 29.866 2.834 RESID 15 (Y): N 121.700 121.700 119.946 1.754 RESID 15 (Y): HA 4.180 4.180 4.049 0.131 RESID 15 (Y): C 175.300 175.300 175.319 -0.019 RESID 15 (Y): CA 60.500 60.500 61.088 -0.588 RESID 15 (Y): CB 36.400 36.400 36.915 -0.515 RESID 16 (A): N 120.300 120.300 121.634 -1.334 RESID 16 (A): HA 4.640 4.640 4.119 0.521 RESID 16 (A): C 176.100 176.100 176.941 -0.841 RESID 16 (A): CA 52.500 52.500 53.735 -1.235 RESID 16 (A): CB 21.000 21.000 19.222 1.778 RESID 17 (H): N 116.700 116.700 115.889 0.811 RESID 17 (H): HA 5.220 5.220 5.073 0.147 RESID 17 (H): CA 52.700 52.700 51.670 1.030 RESID 17 (H): CB 32.000 32.000 31.450 0.550 RESID 18 (P): HA 4.830 4.830 4.469 0.361 RESID 18 (P): C 176.800 176.800 175.779 1.021 RESID 18 (P): CA 62.300 62.300 62.771 -0.471 RESID 18 (P): CB 32.400 32.400 33.213 -0.813 RESID 19 (I): N 120.800 120.800 118.510 2.290 RESID 19 (I): HA 3.270 3.270 4.169 -0.899 RESID 19 (I): C 176.200 176.200 175.451 0.749 RESID 19 (I): CA 64.100 64.100 61.042 3.058 RESID 19 (I): CB 38.200 38.200 39.323 -1.123 RESID 20 (S): N 117.000 117.000 115.815 1.185 RESID 20 (S): HA 5.180 5.180 5.361 -0.181 RESID 20 (S): C 172.600 172.600 173.848 -1.248 RESID 20 (S): CA 58.100 58.100 57.921 0.179 RESID 20 (S): CB 64.300 64.300 65.577 -1.277 RESID 21 (A): N 128.100 128.100 123.366 4.734 RESID 21 (A): HA 5.540 5.540 5.394 0.146 RESID 21 (A): C 174.000 174.000 174.528 -0.528 RESID 21 (A): CA 51.300 51.300 51.717 -0.417 RESID 21 (A): CB 22.900 22.900 22.729 0.171 RESID 22 (V): N 118.400 118.400 121.341 -2.941 RESID 22 (V): HA 4.680 4.680 4.504 0.176 RESID 22 (V): C 173.600 173.600 173.501 0.099 RESID 22 (V): CA 58.700 58.700 59.373 -0.673 RESID 22 (V): CB 35.000 35.000 34.942 0.058 RESID 23 (F): N 128.300 128.300 128.070 0.230 RESID 23 (F): HA 5.390 5.390 5.147 0.243 RESID 23 (F): C 176.300 176.300 175.230 1.070 RESID 23 (F): CA 52.900 52.900 55.256 -2.356 RESID 23 (F): CB 38.600 38.600 37.230 1.370 RESID 24 (Q): N 120.600 120.600 123.627 -3.027 RESID 24 (Q): HA 5.050 5.050 4.738 0.312 RESID 24 (Q): CA 52.400 52.400 54.065 -1.665 RESID 24 (Q): CB 28.500 28.500 30.418 -1.918 RESID 25 (P): HA 4.900 4.900 4.701 0.199 RESID 25 (P): C 178.800 178.800 176.484 2.316 RESID 25 (P): CA 64.300 64.300 63.349 0.951 RESID 25 (P): CB 35.300 35.300 31.309 3.991 RESID 26 (C): N 121.300 121.300 120.040 1.260 RESID 26 (C): HA 4.410 4.410 4.271 0.139 RESID 26 (C): C 176.400 176.400 176.481 -0.081 RESID 26 (C): CA 61.900 61.900 60.504 1.396 RESID 26 (C): CB 31.400 31.400 28.250 3.150 RESID 27 (G): N 111.600 111.600 107.049 4.551 RESID 27 (G): C 174.800 174.800 172.991 1.809 RESID 27 (G): CA 46.100 46.100 44.693 1.407 RESID 28 (H): N 120.700 120.700 121.389 -0.689 RESID 28 (H): HA 4.350 4.350 4.369 -0.019 RESID 28 (H): C 171.100 171.100 173.672 -2.572 RESID 28 (H): CA 60.100 60.100 56.586 3.514 RESID 28 (H): CB 31.600 31.600 30.913 0.687 RESID 29 (K): N 113.200 113.200 123.444 -10.244 RESID 29 (K): HA 4.760 4.760 4.511 0.249 RESID 29 (K): C 175.500 175.500 174.522 0.978 RESID 29 (K): CA 55.300 55.300 54.695 0.605 RESID 29 (K): CB 37.600 37.600 36.150 1.450 RESID 30 (S): N 110.400 110.400 114.305 -3.905 RESID 30 (S): HA 4.930 4.930 4.667 0.263 RESID 30 (S): C 174.900 174.900 173.226 1.674 RESID 30 (S): CA 58.900 58.900 56.985 1.915 RESID 30 (S): CB 67.500 67.500 65.210 2.290 RESID 31 (C): N 121.000 121.000 118.546 2.454 RESID 31 (C): HA 5.410 5.410 4.840 0.570 RESID 31 (C): C 177.500 177.500 177.190 0.310 RESID 31 (C): CA 59.100 59.100 57.979 1.121 RESID 31 (C): CB 31.900 31.900 28.441 3.459 RESID 32 (K): N 122.800 122.800 125.241 -2.441 RESID 32 (K): HA 3.890 3.890 4.167 -0.277 RESID 32 (K): C 176.900 176.900 178.094 -1.194 RESID 32 (K): CA 59.100 59.100 59.121 -0.021 RESID 32 (K): CB 32.500 32.500 31.426 1.074 RESID 33 (A): N 122.100 122.100 121.581 0.519 RESID 33 (A): HA 4.130 4.130 4.160 -0.030 RESID 33 (A): C 181.500 181.500 179.655 1.845 RESID 33 (A): CA 55.900 55.900 54.811 1.089 RESID 33 (A): CB 18.100 18.100 17.907 0.193 RESID 34 (C): N 120.200 120.200 117.751 2.449 RESID 34 (C): HA 3.970 3.970 4.263 -0.293 RESID 34 (C): C 179.700 179.700 177.412 2.288 RESID 34 (C): CA 66.200 66.200 63.633 2.567 RESID 34 (C): CB 29.000 29.000 25.968 3.032 RESID 35 (I): N 118.100 118.100 120.421 -2.321 RESID 35 (I): HA 4.460 4.460 4.061 0.399 RESID 35 (I): C 175.900 175.900 177.160 -1.260 RESID 35 (I): CA 60.200 60.200 63.227 -3.027 RESID 35 (I): CB 36.500 36.500 38.337 -1.837 RESID 36 (N): N 122.900 122.900 118.265 4.635 RESID 36 (N): HA 4.390 4.390 4.392 -0.002 RESID 36 (N): C 178.400 178.400 177.607 0.793 RESID 36 (N): CA 56.200 56.200 56.610 -0.410 RESID 36 (N): CB 37.500 37.500 38.621 -1.121 RESID 37 (Q): N 117.600 117.600 117.911 -0.311 RESID 37 (Q): HA 4.120 4.120 4.123 -0.003 RESID 37 (Q): C 178.900 178.900 177.674 1.226 RESID 37 (Q): CA 58.600 58.600 58.238 0.362 RESID 37 (Q): CB 28.500 28.500 29.081 -0.581 RESID 38 (H): N 121.500 121.500 119.342 2.158 RESID 38 (H): HA 4.390 4.390 4.292 0.098 RESID 38 (H): C 177.900 177.900 177.243 0.657 RESID 38 (H): CA 60.200 60.200 59.186 1.014 RESID 38 (H): CB 32.200 32.200 30.063 2.137 RESID 39 (L): N 116.100 116.100 119.155 -3.055 RESID 39 (L): HA 4.680 4.680 4.246 0.434 RESID 39 (L): C 177.700 177.700 178.688 -0.988 RESID 39 (L): CA 55.400 55.400 57.023 -1.623 RESID 39 (L): CB 41.100 41.100 41.782 -0.682 RESID 40 (M): N 117.400 117.400 117.284 0.116 RESID 40 (M): HA 4.200 4.200 4.207 -0.007 RESID 40 (M): C 177.500 177.500 176.925 0.575 RESID 40 (M): CA 58.400 58.400 57.838 0.562 RESID 40 (M): CB 32.200 32.200 31.910 0.290 RESID 41 (N): N 111.600 111.600 116.460 -4.860 RESID 41 (N): HA 4.960 4.960 4.778 0.182 RESID 41 (N): C 173.300 173.300 175.142 -1.842 RESID 41 (N): CA 53.000 53.000 53.708 -0.708 RESID 41 (N): CB 41.400 41.400 40.313 1.087 RESID 42 (N): N 117.800 117.800 118.240 -0.440 RESID 42 (N): HA 4.790 4.790 4.798 -0.008 RESID 42 (N): C 173.200 173.200 173.070 0.130 RESID 42 (N): CA 52.400 52.400 52.429 -0.029 RESID 42 (N): CB 41.900 41.900 41.293 0.607 RESID 43 (K): N 115.400 115.400 119.875 -4.475 RESID 43 (K): HA 4.490 4.490 4.447 0.043 RESID 43 (K): C 175.300 175.300 174.503 0.797 RESID 43 (K): CA 55.000 55.000 55.626 -0.626 RESID 43 (K): CB 34.000 34.000 32.439 1.561 RESID 44 (D): N 118.100 118.100 120.859 -2.759 RESID 44 (D): HA 4.870 4.870 4.889 -0.019 RESID 44 (D): C 174.000 174.000 174.853 -0.853 RESID 44 (D): CA 51.700 51.700 53.346 -1.646 RESID 44 (D): CB 42.900 42.900 44.668 -1.768 RESID 45 (C): N 120.300 120.300 121.996 -1.696 RESID 45 (C): HA 3.630 3.630 4.371 -0.741 RESID 45 (C): C 177.100 177.100 175.141 1.959 RESID 45 (C): CA 60.600 60.600 57.688 2.912 RESID 45 (C): CB 31.800 31.800 25.099 6.701 RESID 46 (F): N 125.400 125.400 117.909 7.491 RESID 46 (F): HA 3.920 3.920 3.566 0.354 RESID 46 (F): C 175.600 175.600 175.884 -0.284 RESID 46 (F): CA 58.500 58.500 60.974 -2.474 RESID 46 (F): CB 39.400 39.400 36.231 3.169 RESID 47 (F): N 119.400 119.400 117.731 1.669 RESID 47 (F): HA 4.490 4.490 4.399 0.091 RESID 47 (F): C 177.100 177.100 177.248 -0.148 RESID 47 (F): CA 59.400 59.400 59.963 -0.563 RESID 47 (F): CB 39.300 39.300 38.873 0.427 RESID 48 (C): N 117.300 117.300 112.439 4.861 RESID 48 (C): HA 5.090 5.090 4.888 0.202 RESID 48 (C): C 175.600 175.600 174.890 0.710 RESID 48 (C): CA 58.100 58.100 56.995 1.105 RESID 48 (C): CB 32.700 32.700 28.957 3.743 RESID 49 (K): N 117.100 117.100 118.511 -1.411 RESID 49 (K): HA 4.140 4.140 3.898 0.242 RESID 49 (K): C 174.900 174.900 175.738 -0.838 RESID 49 (K): CA 58.100 58.100 57.446 0.654 RESID 49 (K): CB 28.900 28.900 31.445 -2.545 RESID 50 (T): N 118.400 118.400 117.236 1.164 RESID 50 (T): HA 4.380 4.380 4.160 0.220 RESID 50 (T): C 174.900 174.900 174.791 0.109 RESID 50 (T): CA 63.700 63.700 63.607 0.093 RESID 50 (T): CB 68.800 68.800 69.156 -0.356 RESID 51 (T): N 126.000 126.000 122.896 3.104 RESID 51 (T): HA 4.090 4.090 4.255 -0.165 RESID 51 (T): C 174.300 174.300 174.940 -0.640 RESID 51 (T): CA 65.200 65.200 63.030 2.170 RESID 51 (T): CB 68.900 68.900 69.252 -0.352 RESID 52 (I): N 129.100 129.100 128.666 0.434 RESID 52 (I): HA 4.240 4.240 3.845 0.395 RESID 52 (I): C 176.200 176.200 175.904 0.296 RESID 52 (I): CA 61.700 61.700 60.900 0.800 RESID 52 (I): CB 38.900 38.900 35.281 3.619 RESID 53 (V): N 128.900 128.900 127.659 1.241 RESID 53 (V): HA 4.110 4.110 4.095 0.015 RESID 53 (V): C 176.400 176.400 176.666 -0.266 RESID 53 (V): CA 63.900 63.900 63.927 -0.027 RESID 53 (V): CB 32.500 32.500 32.441 0.059 RESID 54 (S): N 113.100 113.100 113.100 0.000 RESID 54 (S): HA 4.650 4.650 4.693 -0.043 RESID 54 (S): C 171.200 171.200 172.173 -0.973 RESID 54 (S): CA 57.600 57.600 57.646 -0.046 RESID 54 (S): CB 65.200 65.200 65.651 -0.451 RESID 55 (V): N 121.200 121.200 122.968 -1.768 RESID 55 (V): HA 4.790 4.790 4.832 -0.042 RESID 55 (V): C 175.600 175.600 175.119 0.481 RESID 55 (V): CA 61.900 61.900 61.062 0.838 RESID 55 (V): CB 34.000 34.000 34.123 -0.123 RESID 56 (E): N 126.900 126.900 127.442 -0.542 RESID 56 (E): HA 4.840 4.840 4.648 0.192 RESID 56 (E): C 175.900 175.900 175.614 0.286 RESID 56 (E): CA 53.800 53.800 54.034 -0.234 RESID 56 (E): CB 32.500 32.500 32.392 0.108 RESID 57 (D): N 121.900 121.900 125.026 -3.126 RESID 57 (D): HA 4.850 4.850 4.753 0.097 RESID 57 (D): C 175.700 175.700 176.073 -0.373 RESID 57 (D): CA 55.300 55.300 55.176 0.124 RESID 57 (D): CB 41.300 41.300 40.828 0.472 RESID 58 (W): N 123.400 123.400 127.369 -3.969 RESID 58 (W): HA 4.640 4.640 4.458 0.182 RESID 58 (W): C 174.300 174.300 175.213 -0.913 RESID 58 (W): CA 57.200 57.200 57.280 -0.080 RESID 58 (W): CB 31.400 31.400 29.271 2.129 RESID 59 (E): N 125.300 125.300 128.251 -2.951 RESID 59 (E): HA 4.110 4.110 4.344 -0.234 RESID 59 (E): C 174.200 174.200 175.939 -1.739 RESID 59 (E): CA 55.000 55.000 55.343 -0.343 RESID 59 (E): CB 31.600 31.600 30.158 1.442 RESID 60 (K): N 122.700 122.700 123.632 -0.932 RESID 60 (K): HA 3.710 3.710 3.693 0.017 RESID 60 (K): C 176.000 176.000 176.965 -0.965 RESID 60 (K): CA 56.700 56.700 55.823 0.877 RESID 60 (K): CB 32.800 32.800 32.408 0.392 N HA C CA CB H RESID 3 (M): 1.217 0.599 ----- -1.718 -0.175 ----- RESID 4 (P): ----- -0.164 0.233 0.536 1.131 ----- RESID 5 (T): -1.618 -0.078 0.620 -0.171 2.226 ----- RESID 6 (S): -1.125 -0.058 1.538 0.213 -1.010 ----- RESID 7 (E): -2.201 -0.226 1.257 1.219 -0.063 ----- RESID 8 (E): -3.842 -0.162 0.791 1.277 -1.769 ----- RESID 9 (D): -2.599 0.006 0.418 0.338 1.664 ----- RESID 10 (L): 0.730 -0.001 -1.182 0.546 1.209 ----- RESID 11 (C): 0.903 -0.299 ----- -0.080 5.047 ----- RESID 12 (P): ----- -0.347 -1.698 -2.195 -0.225 ----- RESID 13 (I): 4.676 -0.214 -0.200 -0.627 -3.321 ----- RESID 14 (C): -0.251 0.012 -0.326 -1.552 2.834 ----- RESID 15 (Y): 1.754 0.131 -0.019 -0.588 -0.515 ----- RESID 16 (A): -1.334 0.521 -0.841 -1.235 1.778 ----- RESID 17 (H): 0.811 0.147 ----- 1.030 0.550 ----- RESID 18 (P): ----- 0.361 1.021 -0.471 -0.813 ----- RESID 19 (I): 2.290 -0.899 0.749 3.058 -1.123 ----- RESID 20 (S): 1.185 -0.181 -1.248 0.179 -1.277 ----- RESID 21 (A): 4.734 0.146 -0.528 -0.417 0.171 ----- RESID 22 (V): -2.941 0.176 0.099 -0.673 0.058 ----- RESID 23 (F): 0.230 0.243 1.070 -2.356 1.370 ----- RESID 24 (Q): -3.027 0.312 ----- -1.665 -1.918 ----- RESID 25 (P): ----- 0.199 2.316 0.951 3.991 ----- RESID 26 (C): 1.260 0.139 -0.081 1.396 3.150 ----- RESID 27 (G): 4.551 ----- 1.809 1.407 ----- ----- RESID 28 (H): -0.689 -0.019 -2.572 3.514 0.687 ----- RESID 29 (K): -10.244 0.249 0.978 0.605 1.450 ----- RESID 30 (S): -3.905 0.263 1.674 1.915 2.290 ----- RESID 31 (C): 2.454 0.570 0.310 1.121 3.459 ----- RESID 32 (K): -2.441 -0.277 -1.194 -0.021 1.074 ----- RESID 33 (A): 0.519 -0.030 1.845 1.089 0.193 ----- RESID 34 (C): 2.449 -0.293 2.288 2.567 3.032 ----- RESID 35 (I): -2.321 0.399 -1.260 -3.027 -1.837 ----- RESID 36 (N): 4.635 -0.002 0.793 -0.410 -1.121 ----- RESID 37 (Q): -0.311 -0.003 1.226 0.362 -0.581 ----- RESID 38 (H): 2.158 0.098 0.657 1.014 2.137 ----- RESID 39 (L): -3.055 0.434 -0.988 -1.623 -0.682 ----- RESID 40 (M): 0.116 -0.007 0.575 0.562 0.290 ----- RESID 41 (N): -4.860 0.182 -1.842 -0.708 1.087 ----- RESID 42 (N): -0.440 -0.008 0.130 -0.029 0.607 ----- RESID 43 (K): -4.475 0.043 0.797 -0.626 1.561 ----- RESID 44 (D): -2.759 -0.019 -0.853 -1.646 -1.768 ----- RESID 45 (C): -1.696 -0.741 1.959 2.912 6.701 ----- RESID 46 (F): 7.491 0.354 -0.284 -2.474 3.169 ----- RESID 47 (F): 1.669 0.091 -0.148 -0.563 0.427 ----- RESID 48 (C): 4.861 0.202 0.710 1.105 3.743 ----- RESID 49 (K): -1.411 0.242 -0.838 0.654 -2.545 ----- RESID 50 (T): 1.164 0.220 0.109 0.093 -0.356 ----- RESID 51 (T): 3.104 -0.165 -0.640 2.170 -0.352 ----- RESID 52 (I): 0.434 0.395 0.296 0.800 3.619 ----- RESID 53 (V): 1.241 0.015 -0.266 -0.027 0.059 ----- RESID 54 (S): 0.000 -0.043 -0.973 -0.046 -0.451 ----- RESID 55 (V): -1.768 -0.042 0.481 0.838 -0.123 ----- RESID 56 (E): -0.542 0.192 0.286 -0.234 0.108 ----- RESID 57 (D): -3.126 0.097 -0.373 0.124 0.472 ----- RESID 58 (W): -3.969 0.182 -0.913 -0.080 2.129 ----- RESID 59 (E): -2.951 -0.234 -1.739 -0.343 1.442 ----- RESID 60 (K): -0.932 0.017 -0.965 0.877 0.392 ----- DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 54 Average Difference: 0.263 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 59 Average Difference: -0.051 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 55 Average Difference: -0.107 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 59 Average Difference: -0.150 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 2.041 ppm Count: 58 Average Difference: -0.753 +/- 1.914 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.615 0.075 RESID 2 (H): C 174.600 174.600 174.712 -0.112 RESID 2 (H): CA 56.100 56.100 57.049 -0.949 RESID 2 (H): CB 30.400 30.400 30.212 0.188 RESID 3 (M): N 123.800 123.800 125.583 -1.783 RESID 3 (M): HA 4.780 4.780 4.655 0.125 RESID 3 (M): CA 53.100 53.100 53.787 -0.687 RESID 3 (M): CB 32.100 32.100 33.535 -1.435 RESID 4 (P): HA 4.500 4.500 4.874 -0.374 RESID 4 (P): C 177.000 177.000 176.876 0.124 RESID 4 (P): CA 63.200 63.200 62.892 0.308 RESID 4 (P): CB 32.100 32.100 32.847 -0.747 RESID 5 (T): N 114.500 114.500 108.498 6.002 RESID 5 (T): HA 4.380 4.380 3.918 0.462 RESID 5 (T): C 174.600 174.600 173.665 0.935 RESID 5 (T): CA 61.600 61.600 63.145 -1.545 RESID 5 (T): CB 69.900 69.900 68.223 1.677 RESID 6 (S): N 118.200 118.200 117.988 0.212 RESID 6 (S): HA 4.500 4.500 4.527 -0.027 RESID 6 (S): C 174.900 174.900 173.563 1.337 RESID 6 (S): CA 58.300 58.300 59.142 -0.842 RESID 6 (S): CB 63.900 63.900 62.281 1.619 RESID 7 (E): N 123.100 123.100 125.375 -2.275 RESID 7 (E): HA 4.250 4.250 4.581 -0.331 RESID 7 (E): C 176.900 176.900 175.285 1.615 RESID 7 (E): CA 57.400 57.400 56.212 1.188 RESID 7 (E): CB 30.000 30.000 30.965 -0.965 RESID 8 (E): N 120.200 120.200 122.502 -2.302 RESID 8 (E): HA 4.250 4.250 4.498 -0.248 RESID 8 (E): C 176.100 176.100 175.310 0.790 RESID 8 (E): CA 57.200 57.200 55.737 1.463 RESID 8 (E): CB 30.200 30.200 31.513 -1.313 RESID 9 (D): N 120.300 120.300 123.264 -2.964 RESID 9 (D): HA 4.690 4.690 4.827 -0.137 RESID 9 (D): C 175.300 175.300 175.126 0.174 RESID 9 (D): CA 54.200 54.200 54.554 -0.354 RESID 9 (D): CB 41.300 41.300 39.659 1.641 RESID 10 (L): N 120.800 120.800 120.327 0.473 RESID 10 (L): HA 4.250 4.250 4.350 -0.100 RESID 10 (L): C 175.900 175.900 177.037 -1.137 RESID 10 (L): CA 54.400 54.400 53.930 0.470 RESID 10 (L): CB 44.300 44.300 43.300 1.000 RESID 11 (C): N 123.900 123.900 123.539 0.361 RESID 11 (C): HA 4.180 4.180 4.620 -0.440 RESID 11 (C): CA 57.300 57.300 56.756 0.544 RESID 11 (C): CB 32.100 32.100 27.224 4.876 RESID 12 (P): HA 4.060 4.060 3.847 0.213 RESID 12 (P): C 174.900 174.900 176.010 -1.110 RESID 12 (P): CA 63.000 63.000 64.963 -1.963 RESID 12 (P): CB 31.300 31.300 31.672 -0.372 RESID 13 (I): N 121.300 121.300 117.255 4.045 RESID 13 (I): HA 3.930 3.930 3.819 0.111 RESID 13 (I): C 176.800 176.800 177.121 -0.321 RESID 13 (I): CA 62.200 62.200 63.459 -1.259 RESID 13 (I): CB 35.500 35.500 37.754 -2.254 RESID 14 (C): N 116.200 116.200 116.040 0.160 RESID 14 (C): HA 4.690 4.690 4.620 0.070 RESID 14 (C): C 175.700 175.700 176.297 -0.597 RESID 14 (C): CA 58.000 58.000 60.351 -2.351 RESID 14 (C): CB 32.700 32.700 29.435 3.265 RESID 15 (Y): N 121.700 121.700 116.788 4.912 RESID 15 (Y): HA 4.180 4.180 4.091 0.089 RESID 15 (Y): C 175.300 175.300 176.207 -0.907 RESID 15 (Y): CA 60.500 60.500 60.629 -0.129 RESID 15 (Y): CB 36.400 36.400 36.148 0.252 RESID 16 (A): N 120.300 120.300 121.405 -1.105 RESID 16 (A): HA 4.640 4.640 4.141 0.499 RESID 16 (A): C 176.100 176.100 177.005 -0.905 RESID 16 (A): CA 52.500 52.500 53.317 -0.817 RESID 16 (A): CB 21.000 21.000 19.895 1.105 RESID 17 (H): N 116.700 116.700 114.703 1.997 RESID 17 (H): HA 5.220 5.220 5.021 0.199 RESID 17 (H): CA 52.700 52.700 53.004 -0.304 RESID 17 (H): CB 32.000 32.000 31.425 0.575 RESID 18 (P): HA 4.830 4.830 4.642 0.188 RESID 18 (P): C 176.800 176.800 176.126 0.674 RESID 18 (P): CA 62.300 62.300 62.753 -0.453 RESID 18 (P): CB 32.400 32.400 33.172 -0.772 RESID 19 (I): N 120.800 120.800 119.402 1.398 RESID 19 (I): HA 3.270 3.270 4.231 -0.961 RESID 19 (I): C 176.200 176.200 175.367 0.833 RESID 19 (I): CA 64.100 64.100 61.622 2.478 RESID 19 (I): CB 38.200 38.200 39.177 -0.977 RESID 20 (S): N 117.000 117.000 118.127 -1.127 RESID 20 (S): HA 5.180 5.180 5.123 0.057 RESID 20 (S): C 172.600 172.600 173.634 -1.034 RESID 20 (S): CA 58.100 58.100 58.042 0.058 RESID 20 (S): CB 64.300 64.300 65.362 -1.062 RESID 21 (A): N 128.100 128.100 123.301 4.799 RESID 21 (A): HA 5.540 5.540 5.033 0.507 RESID 21 (A): C 174.000 174.000 174.373 -0.373 RESID 21 (A): CA 51.300 51.300 51.151 0.149 RESID 21 (A): CB 22.900 22.900 22.511 0.390 RESID 22 (V): N 118.400 118.400 120.427 -2.027 RESID 22 (V): HA 4.680 4.680 4.302 0.378 RESID 22 (V): C 173.600 173.600 173.624 -0.024 RESID 22 (V): CA 58.700 58.700 59.295 -0.595 RESID 22 (V): CB 35.000 35.000 35.215 -0.215 RESID 23 (F): N 128.300 128.300 127.048 1.252 RESID 23 (F): HA 5.390 5.390 4.922 0.468 RESID 23 (F): C 176.300 176.300 174.960 1.340 RESID 23 (F): CA 52.900 52.900 54.585 -1.685 RESID 23 (F): CB 38.600 38.600 37.183 1.417 RESID 24 (Q): N 120.600 120.600 123.860 -3.260 RESID 24 (Q): HA 5.050 5.050 4.753 0.297 RESID 24 (Q): CA 52.400 52.400 54.031 -1.631 RESID 24 (Q): CB 28.500 28.500 29.956 -1.456 RESID 25 (P): HA 4.900 4.900 4.669 0.231 RESID 25 (P): C 178.800 178.800 176.178 2.622 RESID 25 (P): CA 64.300 64.300 63.229 1.071 RESID 25 (P): CB 35.300 35.300 31.060 4.240 RESID 26 (C): N 121.300 121.300 118.764 2.536 RESID 26 (C): HA 4.410 4.410 4.457 -0.047 RESID 26 (C): C 176.400 176.400 176.471 -0.071 RESID 26 (C): CA 61.900 61.900 59.986 1.914 RESID 26 (C): CB 31.400 31.400 28.686 2.715 RESID 27 (G): N 111.600 111.600 108.277 3.323 RESID 27 (G): C 174.800 174.800 174.047 0.753 RESID 27 (G): CA 46.100 46.100 44.723 1.377 RESID 28 (H): N 120.700 120.700 120.460 0.240 RESID 28 (H): HA 4.350 4.350 4.341 0.009 RESID 28 (H): C 171.100 171.100 173.800 -2.700 RESID 28 (H): CA 60.100 60.100 57.092 3.008 RESID 28 (H): CB 31.600 31.600 30.908 0.692 RESID 29 (K): N 113.200 113.200 121.768 -8.568 RESID 29 (K): HA 4.760 4.760 4.278 0.482 RESID 29 (K): C 175.500 175.500 175.137 0.363 RESID 29 (K): CA 55.300 55.300 54.716 0.584 RESID 29 (K): CB 37.600 37.600 35.943 1.657 RESID 30 (S): N 110.400 110.400 115.635 -5.235 RESID 30 (S): HA 4.930 4.930 4.901 0.029 RESID 30 (S): C 174.900 174.900 172.715 2.185 RESID 30 (S): CA 58.900 58.900 56.620 2.280 RESID 30 (S): CB 67.500 67.500 66.830 0.670 RESID 31 (C): N 121.000 121.000 121.398 -0.398 RESID 31 (C): HA 5.410 5.410 4.741 0.669 RESID 31 (C): C 177.500 177.500 176.461 1.039 RESID 31 (C): CA 59.100 59.100 58.290 0.810 RESID 31 (C): CB 31.900 31.900 28.402 3.498 RESID 32 (K): N 122.800 122.800 125.163 -2.363 RESID 32 (K): HA 3.890 3.890 4.052 -0.162 RESID 32 (K): C 176.900 176.900 178.207 -1.307 RESID 32 (K): CA 59.100 59.100 59.717 -0.617 RESID 32 (K): CB 32.500 32.500 32.392 0.108 RESID 33 (A): N 122.100 122.100 120.458 1.642 RESID 33 (A): HA 4.130 4.130 4.150 -0.020 RESID 33 (A): C 181.500 181.500 179.590 1.910 RESID 33 (A): CA 55.900 55.900 54.777 1.123 RESID 33 (A): CB 18.100 18.100 17.788 0.312 RESID 34 (C): N 120.200 120.200 117.821 2.379 RESID 34 (C): HA 3.970 3.970 3.991 -0.021 RESID 34 (C): C 179.700 179.700 177.034 2.666 RESID 34 (C): CA 66.200 66.200 63.786 2.414 RESID 34 (C): CB 29.000 29.000 25.775 3.225 RESID 35 (I): N 118.100 118.100 120.276 -2.176 RESID 35 (I): HA 4.460 4.460 4.160 0.300 RESID 35 (I): C 175.900 175.900 177.155 -1.255 RESID 35 (I): CA 60.200 60.200 63.140 -2.940 RESID 35 (I): CB 36.500 36.500 38.440 -1.940 RESID 36 (N): N 122.900 122.900 118.205 4.695 RESID 36 (N): HA 4.390 4.390 4.332 0.058 RESID 36 (N): C 178.400 178.400 177.521 0.879 RESID 36 (N): CA 56.200 56.200 56.642 -0.441 RESID 36 (N): CB 37.500 37.500 38.504 -1.004 RESID 37 (Q): N 117.600 117.600 118.076 -0.476 RESID 37 (Q): HA 4.120 4.120 4.085 0.035 RESID 37 (Q): C 178.900 178.900 178.663 0.237 RESID 37 (Q): CA 58.600 58.600 58.638 -0.038 RESID 37 (Q): CB 28.500 28.500 29.068 -0.568 RESID 38 (H): N 121.500 121.500 120.346 1.154 RESID 38 (H): HA 4.390 4.390 4.489 -0.099 RESID 38 (H): C 177.900 177.900 177.117 0.783 RESID 38 (H): CA 60.200 60.200 58.543 1.657 RESID 38 (H): CB 32.200 32.200 29.949 2.251 RESID 39 (L): N 116.100 116.100 118.766 -2.666 RESID 39 (L): HA 4.680 4.680 4.310 0.370 RESID 39 (L): C 177.700 177.700 178.043 -0.343 RESID 39 (L): CA 55.400 55.400 56.641 -1.241 RESID 39 (L): CB 41.100 41.100 41.712 -0.612 RESID 40 (M): N 117.400 117.400 115.430 1.970 RESID 40 (M): HA 4.200 4.200 4.292 -0.092 RESID 40 (M): C 177.500 177.500 177.273 0.227 RESID 40 (M): CA 58.400 58.400 56.514 1.886 RESID 40 (M): CB 32.200 32.200 31.940 0.260 RESID 41 (N): N 111.600 111.600 117.415 -5.815 RESID 41 (N): HA 4.960 4.960 4.670 0.290 RESID 41 (N): C 173.300 173.300 175.646 -2.346 RESID 41 (N): CA 53.000 53.000 54.048 -1.048 RESID 41 (N): CB 41.400 41.400 39.115 2.285 RESID 42 (N): N 117.800 117.800 116.628 1.172 RESID 42 (N): HA 4.790 4.790 4.759 0.031 RESID 42 (N): C 173.200 173.200 172.612 0.588 RESID 42 (N): CA 52.400 52.400 51.480 0.920 RESID 42 (N): CB 41.900 41.900 41.606 0.294 RESID 43 (K): N 115.400 115.400 120.006 -4.606 RESID 43 (K): HA 4.490 4.490 4.514 -0.024 RESID 43 (K): C 175.300 175.300 174.234 1.066 RESID 43 (K): CA 55.000 55.000 55.038 -0.038 RESID 43 (K): CB 34.000 34.000 32.572 1.428 RESID 44 (D): N 118.100 118.100 118.992 -0.892 RESID 44 (D): HA 4.870 4.870 4.998 -0.128 RESID 44 (D): C 174.000 174.000 174.712 -0.712 RESID 44 (D): CA 51.700 51.700 52.828 -1.128 RESID 44 (D): CB 42.900 42.900 43.560 -0.660 RESID 45 (C): N 120.300 120.300 118.362 1.938 RESID 45 (C): HA 3.630 3.630 4.295 -0.665 RESID 45 (C): C 177.100 177.100 175.904 1.196 RESID 45 (C): CA 60.600 60.600 60.021 0.579 RESID 45 (C): CB 31.800 31.800 27.779 4.021 RESID 46 (F): N 125.400 125.400 120.158 5.242 RESID 46 (F): HA 3.920 3.920 4.176 -0.256 RESID 46 (F): C 175.600 175.600 174.576 1.024 RESID 46 (F): CA 58.500 58.500 58.044 0.456 RESID 46 (F): CB 39.400 39.400 37.566 1.834 RESID 47 (F): N 119.400 119.400 115.685 3.715 RESID 47 (F): HA 4.490 4.490 4.714 -0.224 RESID 47 (F): C 177.100 177.100 176.165 0.935 RESID 47 (F): CA 59.400 59.400 58.276 1.124 RESID 47 (F): CB 39.300 39.300 39.638 -0.338 RESID 48 (C): N 117.300 117.300 117.182 0.118 RESID 48 (C): HA 5.090 5.090 4.832 0.258 RESID 48 (C): C 175.600 175.600 175.174 0.426 RESID 48 (C): CA 58.100 58.100 58.023 0.077 RESID 48 (C): CB 32.700 32.700 28.960 3.740 RESID 49 (K): N 117.100 117.100 116.616 0.484 RESID 49 (K): HA 4.140 4.140 4.134 0.006 RESID 49 (K): C 174.900 174.900 175.664 -0.764 RESID 49 (K): CA 58.100 58.100 57.332 0.768 RESID 49 (K): CB 28.900 28.900 30.054 -1.154 RESID 50 (T): N 118.400 118.400 117.125 1.275 RESID 50 (T): HA 4.380 4.380 4.276 0.104 RESID 50 (T): C 174.900 174.900 174.989 -0.089 RESID 50 (T): CA 63.700 63.700 64.017 -0.317 RESID 50 (T): CB 68.800 68.800 69.418 -0.618 RESID 51 (T): N 126.000 126.000 123.303 2.697 RESID 51 (T): HA 4.090 4.090 4.508 -0.418 RESID 51 (T): C 174.300 174.300 175.080 -0.780 RESID 51 (T): CA 65.200 65.200 64.346 0.854 RESID 51 (T): CB 68.900 68.900 69.169 -0.269 RESID 52 (I): N 129.100 129.100 128.147 0.953 RESID 52 (I): HA 4.240 4.240 3.919 0.321 RESID 52 (I): C 176.200 176.200 175.750 0.450 RESID 52 (I): CA 61.700 61.700 61.402 0.298 RESID 52 (I): CB 38.900 38.900 37.458 1.442 RESID 53 (V): N 128.900 128.900 127.422 1.478 RESID 53 (V): HA 4.110 4.110 4.018 0.092 RESID 53 (V): C 176.400 176.400 176.406 -0.006 RESID 53 (V): CA 63.900 63.900 63.839 0.062 RESID 53 (V): CB 32.500 32.500 31.999 0.501 RESID 54 (S): N 113.100 113.100 115.184 -2.084 RESID 54 (S): HA 4.650 4.650 4.674 -0.024 RESID 54 (S): C 171.200 171.200 172.341 -1.141 RESID 54 (S): CA 57.600 57.600 57.515 0.085 RESID 54 (S): CB 65.200 65.200 64.934 0.266 RESID 55 (V): N 121.200 121.200 126.316 -5.116 RESID 55 (V): HA 4.790 4.790 4.514 0.276 RESID 55 (V): C 175.600 175.600 175.866 -0.266 RESID 55 (V): CA 61.900 61.900 62.108 -0.208 RESID 55 (V): CB 34.000 34.000 32.345 1.655 RESID 56 (E): N 126.900 126.900 127.717 -0.817 RESID 56 (E): HA 4.840 4.840 4.756 0.084 RESID 56 (E): C 175.900 175.900 175.139 0.761 RESID 56 (E): CA 53.800 53.800 54.256 -0.456 RESID 56 (E): CB 32.500 32.500 33.315 -0.815 RESID 57 (D): N 121.900 121.900 118.914 2.986 RESID 57 (D): HA 4.850 4.850 5.027 -0.177 RESID 57 (D): C 175.700 175.700 175.402 0.298 RESID 57 (D): CA 55.300 55.300 53.934 1.365 RESID 57 (D): CB 41.300 41.300 42.447 -1.147 RESID 58 (W): N 123.400 123.400 122.676 0.724 RESID 58 (W): HA 4.640 4.640 4.869 -0.229 RESID 58 (W): C 174.300 174.300 174.666 -0.366 RESID 58 (W): CA 57.200 57.200 57.086 0.114 RESID 58 (W): CB 31.400 31.400 31.537 -0.137 RESID 59 (E): N 125.300 125.300 128.301 -3.001 RESID 59 (E): HA 4.110 4.110 4.191 -0.081 RESID 59 (E): C 174.200 174.200 175.141 -0.941 RESID 59 (E): CA 55.000 55.000 56.143 -1.143 RESID 59 (E): CB 31.600 31.600 30.567 1.033 RESID 60 (K): N 122.700 122.700 121.297 1.403 RESID 60 (K): HA 3.710 3.710 4.074 -0.364 RESID 60 (K): C 176.000 176.000 175.625 0.375 RESID 60 (K): CA 56.700 56.700 55.422 1.278 RESID 60 (K): CB 32.800 32.800 34.019 -1.219 N HA C CA CB H RESID 3 (M): -1.783 0.125 ----- -0.687 -1.435 ----- RESID 4 (P): ----- -0.374 0.124 0.308 -0.747 ----- RESID 5 (T): 6.002 0.462 0.935 -1.545 1.677 ----- RESID 6 (S): 0.212 -0.027 1.337 -0.842 1.619 ----- RESID 7 (E): -2.275 -0.331 1.615 1.188 -0.965 ----- RESID 8 (E): -2.302 -0.248 0.790 1.463 -1.313 ----- RESID 9 (D): -2.964 -0.137 0.174 -0.354 1.641 ----- RESID 10 (L): 0.473 -0.100 -1.137 0.470 1.000 ----- RESID 11 (C): 0.361 -0.440 ----- 0.544 4.876 ----- RESID 12 (P): ----- 0.213 -1.110 -1.963 -0.372 ----- RESID 13 (I): 4.045 0.111 -0.321 -1.259 -2.254 ----- RESID 14 (C): 0.160 0.070 -0.597 -2.351 3.265 ----- RESID 15 (Y): 4.912 0.089 -0.907 -0.129 0.252 ----- RESID 16 (A): -1.105 0.499 -0.905 -0.817 1.105 ----- RESID 17 (H): 1.997 0.199 ----- -0.304 0.575 ----- RESID 18 (P): ----- 0.188 0.674 -0.453 -0.772 ----- RESID 19 (I): 1.398 -0.961 0.833 2.478 -0.977 ----- RESID 20 (S): -1.127 0.057 -1.034 0.058 -1.062 ----- RESID 21 (A): 4.799 0.507 -0.373 0.149 0.390 ----- RESID 22 (V): -2.027 0.378 -0.024 -0.595 -0.215 ----- RESID 23 (F): 1.252 0.468 1.340 -1.685 1.417 ----- RESID 24 (Q): -3.260 0.297 ----- -1.631 -1.456 ----- RESID 25 (P): ----- 0.231 2.622 1.071 4.240 ----- RESID 26 (C): 2.536 -0.047 -0.071 1.914 2.715 ----- RESID 27 (G): 3.323 ----- 0.753 1.377 ----- ----- RESID 28 (H): 0.240 0.009 -2.700 3.008 0.692 ----- RESID 29 (K): -8.568 0.482 0.363 0.584 1.657 ----- RESID 30 (S): -5.235 0.029 2.185 2.280 0.670 ----- RESID 31 (C): -0.398 0.669 1.039 0.810 3.498 ----- RESID 32 (K): -2.363 -0.162 -1.307 -0.617 0.108 ----- RESID 33 (A): 1.642 -0.020 1.910 1.123 0.312 ----- RESID 34 (C): 2.379 -0.021 2.666 2.414 3.225 ----- RESID 35 (I): -2.176 0.300 -1.255 -2.940 -1.940 ----- RESID 36 (N): 4.695 0.058 0.879 -0.441 -1.004 ----- RESID 37 (Q): -0.476 0.035 0.237 -0.038 -0.568 ----- RESID 38 (H): 1.154 -0.099 0.783 1.657 2.251 ----- RESID 39 (L): -2.666 0.370 -0.343 -1.241 -0.612 ----- RESID 40 (M): 1.970 -0.092 0.227 1.886 0.260 ----- RESID 41 (N): -5.815 0.290 -2.346 -1.048 2.285 ----- RESID 42 (N): 1.172 0.031 0.588 0.920 0.294 ----- RESID 43 (K): -4.606 -0.024 1.066 -0.038 1.428 ----- RESID 44 (D): -0.892 -0.128 -0.712 -1.128 -0.660 ----- RESID 45 (C): 1.938 -0.665 1.196 0.579 4.021 ----- RESID 46 (F): 5.242 -0.256 1.024 0.456 1.834 ----- RESID 47 (F): 3.715 -0.224 0.935 1.124 -0.338 ----- RESID 48 (C): 0.118 0.258 0.426 0.077 3.740 ----- RESID 49 (K): 0.484 0.006 -0.764 0.768 -1.154 ----- RESID 50 (T): 1.275 0.104 -0.089 -0.317 -0.618 ----- RESID 51 (T): 2.697 -0.418 -0.780 0.854 -0.269 ----- RESID 52 (I): 0.953 0.321 0.450 0.298 1.442 ----- RESID 53 (V): 1.478 0.092 -0.006 0.062 0.501 ----- RESID 54 (S): -2.084 -0.024 -1.141 0.085 0.266 ----- RESID 55 (V): -5.116 0.276 -0.266 -0.208 1.655 ----- RESID 56 (E): -0.817 0.084 0.761 -0.456 -0.815 ----- RESID 57 (D): 2.986 -0.177 0.298 1.365 -1.147 ----- RESID 58 (W): 0.724 -0.229 -0.366 0.114 -0.137 ----- RESID 59 (E): -3.001 -0.081 -0.941 -1.143 1.033 ----- RESID 60 (K): 1.403 -0.364 0.375 1.278 -1.219 ----- DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 54 Average Difference: -0.124 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 59 Average Difference: -0.031 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 55 Average Difference: -0.164 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 59 Average Difference: -0.129 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.752 ppm Count: 58 Average Difference: -0.588 +/- 1.665 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.896 -0.206 RESID 2 (H): C 174.600 174.600 173.325 1.275 RESID 2 (H): CA 56.100 56.100 54.931 1.169 RESID 2 (H): CB 30.400 30.400 31.205 -0.805 RESID 3 (M): N 123.800 123.800 121.515 2.285 RESID 3 (M): HA 4.780 4.780 4.823 -0.043 RESID 3 (M): CA 53.100 53.100 52.633 0.467 RESID 3 (M): CB 32.100 32.100 32.574 -0.474 RESID 4 (P): HA 4.500 4.500 4.567 -0.067 RESID 4 (P): C 177.000 177.000 176.152 0.848 RESID 4 (P): CA 63.200 63.200 63.533 -0.333 RESID 4 (P): CB 32.100 32.100 32.184 -0.084 RESID 5 (T): N 114.500 114.500 113.142 1.358 RESID 5 (T): HA 4.380 4.380 4.511 -0.131 RESID 5 (T): C 174.600 174.600 174.219 0.381 RESID 5 (T): CA 61.600 61.600 62.467 -0.867 RESID 5 (T): CB 69.900 69.900 70.250 -0.350 RESID 6 (S): N 118.200 118.200 115.487 2.713 RESID 6 (S): HA 4.500 4.500 4.657 -0.157 RESID 6 (S): C 174.900 174.900 172.693 2.207 RESID 6 (S): CA 58.300 58.300 57.916 0.384 RESID 6 (S): CB 63.900 63.900 64.851 -0.951 RESID 7 (E): N 123.100 123.100 119.787 3.313 RESID 7 (E): HA 4.250 4.250 4.139 0.111 RESID 7 (E): C 176.900 176.900 174.934 1.966 RESID 7 (E): CA 57.400 57.400 57.499 -0.099 RESID 7 (E): CB 30.000 30.000 30.148 -0.148 RESID 8 (E): N 120.200 120.200 119.503 0.697 RESID 8 (E): HA 4.250 4.250 4.444 -0.194 RESID 8 (E): C 176.100 176.100 175.660 0.440 RESID 8 (E): CA 57.200 57.200 55.663 1.537 RESID 8 (E): CB 30.200 30.200 31.099 -0.899 RESID 9 (D): N 120.300 120.300 117.764 2.536 RESID 9 (D): HA 4.690 4.690 4.328 0.362 RESID 9 (D): C 175.300 175.300 174.524 0.776 RESID 9 (D): CA 54.200 54.200 55.151 -0.951 RESID 9 (D): CB 41.300 41.300 39.968 1.332 RESID 10 (L): N 120.800 120.800 118.080 2.720 RESID 10 (L): HA 4.250 4.250 4.299 -0.049 RESID 10 (L): C 175.900 175.900 177.240 -1.340 RESID 10 (L): CA 54.400 54.400 54.452 -0.052 RESID 10 (L): CB 44.300 44.300 42.355 1.945 RESID 11 (C): N 123.900 123.900 126.487 -2.587 RESID 11 (C): HA 4.180 4.180 4.263 -0.083 RESID 11 (C): CA 57.300 57.300 57.643 -0.343 RESID 11 (C): CB 32.100 32.100 26.991 5.109 RESID 12 (P): HA 4.060 4.060 3.708 0.352 RESID 12 (P): C 174.900 174.900 176.079 -1.179 RESID 12 (P): CA 63.000 63.000 64.817 -1.817 RESID 12 (P): CB 31.300 31.300 31.615 -0.315 RESID 13 (I): N 121.300 121.300 116.604 4.696 RESID 13 (I): HA 3.930 3.930 4.011 -0.081 RESID 13 (I): C 176.800 176.800 177.115 -0.315 RESID 13 (I): CA 62.200 62.200 63.183 -0.983 RESID 13 (I): CB 35.500 35.500 38.241 -2.741 RESID 14 (C): N 116.200 116.200 116.476 -0.276 RESID 14 (C): HA 4.690 4.690 4.611 0.079 RESID 14 (C): C 175.700 175.700 176.320 -0.620 RESID 14 (C): CA 58.000 58.000 60.705 -2.705 RESID 14 (C): CB 32.700 32.700 29.183 3.517 RESID 15 (Y): N 121.700 121.700 115.820 5.880 RESID 15 (Y): HA 4.180 4.180 4.068 0.112 RESID 15 (Y): C 175.300 175.300 176.444 -1.144 RESID 15 (Y): CA 60.500 60.500 60.559 -0.060 RESID 15 (Y): CB 36.400 36.400 36.109 0.291 RESID 16 (A): N 120.300 120.300 120.578 -0.278 RESID 16 (A): HA 4.640 4.640 4.204 0.436 RESID 16 (A): C 176.100 176.100 176.781 -0.681 RESID 16 (A): CA 52.500 52.500 53.890 -1.390 RESID 16 (A): CB 21.000 21.000 19.753 1.247 RESID 17 (H): N 116.700 116.700 113.751 2.949 RESID 17 (H): HA 5.220 5.220 5.010 0.210 RESID 17 (H): CA 52.700 52.700 52.106 0.594 RESID 17 (H): CB 32.000 32.000 32.787 -0.787 RESID 18 (P): HA 4.830 4.830 4.729 0.101 RESID 18 (P): C 176.800 176.800 176.475 0.325 RESID 18 (P): CA 62.300 62.300 62.407 -0.107 RESID 18 (P): CB 32.400 32.400 32.982 -0.582 RESID 19 (I): N 120.800 120.800 119.559 1.241 RESID 19 (I): HA 3.270 3.270 4.004 -0.734 RESID 19 (I): C 176.200 176.200 176.195 0.005 RESID 19 (I): CA 64.100 64.100 61.908 2.192 RESID 19 (I): CB 38.200 38.200 38.287 -0.087 RESID 20 (S): N 117.000 117.000 120.098 -3.098 RESID 20 (S): HA 5.180 5.180 4.801 0.379 RESID 20 (S): C 172.600 172.600 174.023 -1.423 RESID 20 (S): CA 58.100 58.100 59.358 -1.258 RESID 20 (S): CB 64.300 64.300 65.615 -1.315 RESID 21 (A): N 128.100 128.100 123.114 4.986 RESID 21 (A): HA 5.540 5.540 5.024 0.516 RESID 21 (A): C 174.000 174.000 174.189 -0.189 RESID 21 (A): CA 51.300 51.300 51.171 0.129 RESID 21 (A): CB 22.900 22.900 22.729 0.171 RESID 22 (V): N 118.400 118.400 119.522 -1.122 RESID 22 (V): HA 4.680 4.680 4.438 0.242 RESID 22 (V): C 173.600 173.600 173.592 0.008 RESID 22 (V): CA 58.700 58.700 59.033 -0.333 RESID 22 (V): CB 35.000 35.000 34.840 0.160 RESID 23 (F): N 128.300 128.300 127.738 0.562 RESID 23 (F): HA 5.390 5.390 4.694 0.696 RESID 23 (F): C 176.300 176.300 174.811 1.489 RESID 23 (F): CA 52.900 52.900 56.485 -3.585 RESID 23 (F): CB 38.600 38.600 37.083 1.518 RESID 24 (Q): N 120.600 120.600 123.405 -2.805 RESID 24 (Q): HA 5.050 5.050 4.876 0.174 RESID 24 (Q): CA 52.400 52.400 53.387 -0.987 RESID 24 (Q): CB 28.500 28.500 31.317 -2.817 RESID 25 (P): HA 4.900 4.900 4.639 0.261 RESID 25 (P): C 178.800 178.800 176.369 2.431 RESID 25 (P): CA 64.300 64.300 63.242 1.058 RESID 25 (P): CB 35.300 35.300 31.206 4.094 RESID 26 (C): N 121.300 121.300 118.668 2.632 RESID 26 (C): HA 4.410 4.410 4.265 0.145 RESID 26 (C): C 176.400 176.400 175.698 0.702 RESID 26 (C): CA 61.900 61.900 60.502 1.398 RESID 26 (C): CB 31.400 31.400 28.001 3.399 RESID 27 (G): N 111.600 111.600 107.546 4.054 RESID 27 (G): C 174.800 174.800 174.011 0.789 RESID 27 (G): CA 46.100 46.100 44.615 1.485 RESID 28 (H): N 120.700 120.700 120.134 0.566 RESID 28 (H): HA 4.350 4.350 4.367 -0.017 RESID 28 (H): C 171.100 171.100 173.889 -2.789 RESID 28 (H): CA 60.100 60.100 56.596 3.504 RESID 28 (H): CB 31.600 31.600 31.140 0.461 RESID 29 (K): N 113.200 113.200 121.249 -8.049 RESID 29 (K): HA 4.760 4.760 4.331 0.429 RESID 29 (K): C 175.500 175.500 174.489 1.011 RESID 29 (K): CA 55.300 55.300 54.748 0.552 RESID 29 (K): CB 37.600 37.600 36.083 1.517 RESID 30 (S): N 110.400 110.400 114.227 -3.827 RESID 30 (S): HA 4.930 4.930 4.650 0.280 RESID 30 (S): C 174.900 174.900 172.256 2.644 RESID 30 (S): CA 58.900 58.900 57.141 1.759 RESID 30 (S): CB 67.500 67.500 64.772 2.728 RESID 31 (C): N 121.000 121.000 120.214 0.786 RESID 31 (C): HA 5.410 5.410 4.807 0.603 RESID 31 (C): C 177.500 177.500 176.545 0.955 RESID 31 (C): CA 59.100 59.100 56.971 2.129 RESID 31 (C): CB 31.900 31.900 29.388 2.512 RESID 32 (K): N 122.800 122.800 123.270 -0.470 RESID 32 (K): HA 3.890 3.890 4.069 -0.179 RESID 32 (K): C 176.900 176.900 178.026 -1.126 RESID 32 (K): CA 59.100 59.100 59.450 -0.350 RESID 32 (K): CB 32.500 32.500 32.110 0.390 RESID 33 (A): N 122.100 122.100 122.199 -0.099 RESID 33 (A): HA 4.130 4.130 4.206 -0.076 RESID 33 (A): C 181.500 181.500 179.389 2.111 RESID 33 (A): CA 55.900 55.900 54.617 1.283 RESID 33 (A): CB 18.100 18.100 17.993 0.107 RESID 34 (C): N 120.200 120.200 117.841 2.359 RESID 34 (C): HA 3.970 3.970 4.213 -0.243 RESID 34 (C): C 179.700 179.700 177.286 2.414 RESID 34 (C): CA 66.200 66.200 63.823 2.377 RESID 34 (C): CB 29.000 29.000 26.096 2.904 RESID 35 (I): N 118.100 118.100 119.748 -1.648 RESID 35 (I): HA 4.460 4.460 4.130 0.330 RESID 35 (I): C 175.900 175.900 177.156 -1.256 RESID 35 (I): CA 60.200 60.200 62.612 -2.412 RESID 35 (I): CB 36.500 36.500 38.323 -1.823 RESID 36 (N): N 122.900 122.900 119.179 3.721 RESID 36 (N): HA 4.390 4.390 4.369 0.021 RESID 36 (N): C 178.400 178.400 177.456 0.944 RESID 36 (N): CA 56.200 56.200 57.166 -0.966 RESID 36 (N): CB 37.500 37.500 38.459 -0.959 RESID 37 (Q): N 117.600 117.600 117.480 0.120 RESID 37 (Q): HA 4.120 4.120 4.111 0.009 RESID 37 (Q): C 178.900 178.900 177.149 1.751 RESID 37 (Q): CA 58.600 58.600 57.952 0.648 RESID 37 (Q): CB 28.500 28.500 28.827 -0.327 RESID 38 (H): N 121.500 121.500 118.180 3.320 RESID 38 (H): HA 4.390 4.390 4.440 -0.050 RESID 38 (H): C 177.900 177.900 176.775 1.125 RESID 38 (H): CA 60.200 60.200 59.056 1.144 RESID 38 (H): CB 32.200 32.200 30.589 1.611 RESID 39 (L): N 116.100 116.100 118.012 -1.912 RESID 39 (L): HA 4.680 4.680 4.437 0.243 RESID 39 (L): C 177.700 177.700 178.120 -0.420 RESID 39 (L): CA 55.400 55.400 56.785 -1.385 RESID 39 (L): CB 41.100 41.100 42.168 -1.068 RESID 40 (M): N 117.400 117.400 114.340 3.060 RESID 40 (M): HA 4.200 4.200 4.263 -0.063 RESID 40 (M): C 177.500 177.500 176.978 0.522 RESID 40 (M): CA 58.400 58.400 57.546 0.854 RESID 40 (M): CB 32.200 32.200 32.608 -0.408 RESID 41 (N): N 111.600 111.600 118.476 -6.876 RESID 41 (N): HA 4.960 4.960 4.789 0.171 RESID 41 (N): C 173.300 173.300 175.591 -2.291 RESID 41 (N): CA 53.000 53.000 53.800 -0.800 RESID 41 (N): CB 41.400 41.400 39.656 1.744 RESID 42 (N): N 117.800 117.800 118.317 -0.517 RESID 42 (N): HA 4.790 4.790 4.894 -0.104 RESID 42 (N): C 173.200 173.200 173.674 -0.474 RESID 42 (N): CA 52.400 52.400 52.200 0.200 RESID 42 (N): CB 41.900 41.900 40.342 1.558 RESID 43 (K): N 115.400 115.400 119.095 -3.695 RESID 43 (K): HA 4.490 4.490 4.461 0.029 RESID 43 (K): C 175.300 175.300 174.644 0.656 RESID 43 (K): CA 55.000 55.000 55.454 -0.454 RESID 43 (K): CB 34.000 34.000 33.341 0.659 RESID 44 (D): N 118.100 118.100 118.518 -0.418 RESID 44 (D): HA 4.870 4.870 4.874 -0.004 RESID 44 (D): C 174.000 174.000 175.418 -1.418 RESID 44 (D): CA 51.700 51.700 53.026 -1.326 RESID 44 (D): CB 42.900 42.900 42.742 0.158 RESID 45 (C): N 120.300 120.300 119.971 0.329 RESID 45 (C): HA 3.630 3.630 4.421 -0.791 RESID 45 (C): C 177.100 177.100 175.384 1.716 RESID 45 (C): CA 60.600 60.600 57.553 3.047 RESID 45 (C): CB 31.800 31.800 25.272 6.528 RESID 46 (F): N 125.400 125.400 118.875 6.525 RESID 46 (F): HA 3.920 3.920 3.681 0.239 RESID 46 (F): C 175.600 175.600 176.399 -0.799 RESID 46 (F): CA 58.500 58.500 61.332 -2.832 RESID 46 (F): CB 39.400 39.400 36.257 3.143 RESID 47 (F): N 119.400 119.400 118.059 1.341 RESID 47 (F): HA 4.490 4.490 4.287 0.203 RESID 47 (F): C 177.100 177.100 177.094 0.006 RESID 47 (F): CA 59.400 59.400 59.812 -0.412 RESID 47 (F): CB 39.300 39.300 38.776 0.524 RESID 48 (C): N 117.300 117.300 111.428 5.872 RESID 48 (C): HA 5.090 5.090 4.811 0.279 RESID 48 (C): C 175.600 175.600 174.462 1.138 RESID 48 (C): CA 58.100 58.100 57.431 0.669 RESID 48 (C): CB 32.700 32.700 30.451 2.249 RESID 49 (K): N 117.100 117.100 118.848 -1.748 RESID 49 (K): HA 4.140 4.140 4.053 0.087 RESID 49 (K): C 174.900 174.900 175.455 -0.555 RESID 49 (K): CA 58.100 58.100 57.482 0.618 RESID 49 (K): CB 28.900 28.900 31.051 -2.151 RESID 50 (T): N 118.400 118.400 116.594 1.806 RESID 50 (T): HA 4.380 4.380 4.268 0.112 RESID 50 (T): C 174.900 174.900 174.977 -0.077 RESID 50 (T): CA 63.700 63.700 63.708 -0.008 RESID 50 (T): CB 68.800 68.800 69.260 -0.460 RESID 51 (T): N 126.000 126.000 121.480 4.520 RESID 51 (T): HA 4.090 4.090 4.156 -0.066 RESID 51 (T): C 174.300 174.300 174.705 -0.405 RESID 51 (T): CA 65.200 65.200 64.004 1.196 RESID 51 (T): CB 68.900 68.900 68.778 0.122 RESID 52 (I): N 129.100 129.100 128.896 0.204 RESID 52 (I): HA 4.240 4.240 3.921 0.319 RESID 52 (I): C 176.200 176.200 176.138 0.062 RESID 52 (I): CA 61.700 61.700 62.161 -0.461 RESID 52 (I): CB 38.900 38.900 37.875 1.025 RESID 53 (V): N 128.900 128.900 127.620 1.280 RESID 53 (V): HA 4.110 4.110 4.101 0.009 RESID 53 (V): C 176.400 176.400 176.207 0.193 RESID 53 (V): CA 63.900 63.900 63.382 0.518 RESID 53 (V): CB 32.500 32.500 32.233 0.267 RESID 54 (S): N 113.100 113.100 113.203 -0.103 RESID 54 (S): HA 4.650 4.650 4.678 -0.028 RESID 54 (S): C 171.200 171.200 172.484 -1.284 RESID 54 (S): CA 57.600 57.600 57.639 -0.039 RESID 54 (S): CB 65.200 65.200 65.930 -0.730 RESID 55 (V): N 121.200 121.200 124.014 -2.814 RESID 55 (V): HA 4.790 4.790 4.608 0.182 RESID 55 (V): C 175.600 175.600 176.054 -0.454 RESID 55 (V): CA 61.900 61.900 61.912 -0.012 RESID 55 (V): CB 34.000 34.000 32.655 1.345 RESID 56 (E): N 126.900 126.900 128.642 -1.742 RESID 56 (E): HA 4.840 4.840 4.547 0.293 RESID 56 (E): C 175.900 175.900 175.664 0.236 RESID 56 (E): CA 53.800 53.800 54.135 -0.335 RESID 56 (E): CB 32.500 32.500 31.070 1.430 RESID 57 (D): N 121.900 121.900 119.791 2.109 RESID 57 (D): HA 4.850 4.850 4.788 0.062 RESID 57 (D): C 175.700 175.700 175.447 0.253 RESID 57 (D): CA 55.300 55.300 55.219 0.081 RESID 57 (D): CB 41.300 41.300 41.373 -0.073 RESID 58 (W): N 123.400 123.400 126.614 -3.214 RESID 58 (W): HA 4.640 4.640 4.877 -0.237 RESID 58 (W): C 174.300 174.300 174.289 0.011 RESID 58 (W): CA 57.200 57.200 56.766 0.434 RESID 58 (W): CB 31.400 31.400 31.627 -0.227 RESID 59 (E): N 125.300 125.300 124.675 0.625 RESID 59 (E): HA 4.110 4.110 4.366 -0.256 RESID 59 (E): C 174.200 174.200 175.176 -0.976 RESID 59 (E): CA 55.000 55.000 55.143 -0.143 RESID 59 (E): CB 31.600 31.600 33.053 -1.454 RESID 60 (K): N 122.700 122.700 123.768 -1.068 RESID 60 (K): HA 3.710 3.710 3.999 -0.289 RESID 60 (K): C 176.000 176.000 176.394 -0.394 RESID 60 (K): CA 56.700 56.700 56.341 0.359 RESID 60 (K): CB 32.800 32.800 31.203 1.597 N HA C CA CB H RESID 3 (M): 2.285 -0.043 ----- 0.467 -0.474 ----- RESID 4 (P): ----- -0.067 0.848 -0.333 -0.084 ----- RESID 5 (T): 1.358 -0.131 0.381 -0.867 -0.350 ----- RESID 6 (S): 2.713 -0.157 2.207 0.384 -0.951 ----- RESID 7 (E): 3.313 0.111 1.966 -0.099 -0.148 ----- RESID 8 (E): 0.697 -0.194 0.440 1.537 -0.899 ----- RESID 9 (D): 2.536 0.362 0.776 -0.951 1.332 ----- RESID 10 (L): 2.720 -0.049 -1.340 -0.052 1.945 ----- RESID 11 (C): -2.587 -0.083 ----- -0.343 5.109 ----- RESID 12 (P): ----- 0.352 -1.179 -1.817 -0.315 ----- RESID 13 (I): 4.696 -0.081 -0.315 -0.983 -2.741 ----- RESID 14 (C): -0.276 0.079 -0.620 -2.705 3.517 ----- RESID 15 (Y): 5.880 0.112 -1.144 -0.060 0.291 ----- RESID 16 (A): -0.278 0.436 -0.681 -1.390 1.247 ----- RESID 17 (H): 2.949 0.210 ----- 0.594 -0.787 ----- RESID 18 (P): ----- 0.101 0.325 -0.107 -0.582 ----- RESID 19 (I): 1.241 -0.734 0.005 2.192 -0.087 ----- RESID 20 (S): -3.098 0.379 -1.423 -1.258 -1.315 ----- RESID 21 (A): 4.986 0.516 -0.189 0.129 0.171 ----- RESID 22 (V): -1.122 0.242 0.008 -0.333 0.160 ----- RESID 23 (F): 0.562 0.696 1.489 -3.585 1.518 ----- RESID 24 (Q): -2.805 0.174 ----- -0.987 -2.817 ----- RESID 25 (P): ----- 0.261 2.431 1.058 4.094 ----- RESID 26 (C): 2.632 0.145 0.702 1.398 3.399 ----- RESID 27 (G): 4.054 ----- 0.789 1.485 ----- ----- RESID 28 (H): 0.566 -0.017 -2.789 3.504 0.461 ----- RESID 29 (K): -8.049 0.429 1.011 0.552 1.517 ----- RESID 30 (S): -3.827 0.280 2.644 1.759 2.728 ----- RESID 31 (C): 0.786 0.603 0.955 2.129 2.512 ----- RESID 32 (K): -0.470 -0.179 -1.126 -0.350 0.390 ----- RESID 33 (A): -0.099 -0.076 2.111 1.283 0.107 ----- RESID 34 (C): 2.359 -0.243 2.414 2.377 2.904 ----- RESID 35 (I): -1.648 0.330 -1.256 -2.412 -1.823 ----- RESID 36 (N): 3.721 0.021 0.944 -0.966 -0.959 ----- RESID 37 (Q): 0.120 0.009 1.751 0.648 -0.327 ----- RESID 38 (H): 3.320 -0.050 1.125 1.144 1.611 ----- RESID 39 (L): -1.912 0.243 -0.420 -1.385 -1.068 ----- RESID 40 (M): 3.060 -0.063 0.522 0.854 -0.408 ----- RESID 41 (N): -6.876 0.171 -2.291 -0.800 1.744 ----- RESID 42 (N): -0.517 -0.104 -0.474 0.200 1.558 ----- RESID 43 (K): -3.695 0.029 0.656 -0.454 0.659 ----- RESID 44 (D): -0.418 -0.004 -1.418 -1.326 0.158 ----- RESID 45 (C): 0.329 -0.791 1.716 3.047 6.528 ----- RESID 46 (F): 6.525 0.239 -0.799 -2.832 3.143 ----- RESID 47 (F): 1.341 0.203 0.006 -0.412 0.524 ----- RESID 48 (C): 5.872 0.279 1.138 0.669 2.249 ----- RESID 49 (K): -1.748 0.087 -0.555 0.618 -2.151 ----- RESID 50 (T): 1.806 0.112 -0.077 -0.008 -0.460 ----- RESID 51 (T): 4.520 -0.066 -0.405 1.196 0.122 ----- RESID 52 (I): 0.204 0.319 0.062 -0.461 1.025 ----- RESID 53 (V): 1.280 0.009 0.193 0.518 0.267 ----- RESID 54 (S): -0.103 -0.028 -1.284 -0.039 -0.730 ----- RESID 55 (V): -2.814 0.182 -0.454 -0.012 1.345 ----- RESID 56 (E): -1.742 0.293 0.236 -0.335 1.430 ----- RESID 57 (D): 2.109 0.062 0.253 0.081 -0.073 ----- RESID 58 (W): -3.214 -0.237 0.011 0.434 -0.227 ----- RESID 59 (E): 0.625 -0.256 -0.976 -0.143 -1.454 ----- RESID 60 (K): -1.068 -0.289 -0.394 0.359 1.597 ----- DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 54 Average Difference: -0.607 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 59 Average Difference: -0.067 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 55 Average Difference: -0.178 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 59 Average Difference: -0.067 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 58 Average Difference: -0.609 +/- 1.815 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.676 0.014 RESID 2 (H): C 174.600 174.600 174.110 0.490 RESID 2 (H): CA 56.100 56.100 56.193 -0.093 RESID 2 (H): CB 30.400 30.400 30.698 -0.298 RESID 3 (M): N 123.800 123.800 123.692 0.108 RESID 3 (M): HA 4.780 4.780 4.884 -0.104 RESID 3 (M): CA 53.100 53.100 52.963 0.137 RESID 3 (M): CB 32.100 32.100 33.738 -1.638 RESID 4 (P): HA 4.500 4.500 4.685 -0.185 RESID 4 (P): C 177.000 177.000 176.037 0.963 RESID 4 (P): CA 63.200 63.200 62.142 1.058 RESID 4 (P): CB 32.100 32.100 29.930 2.170 RESID 5 (T): N 114.500 114.500 117.862 -3.362 RESID 5 (T): HA 4.380 4.380 4.274 0.106 RESID 5 (T): C 174.600 174.600 174.613 -0.013 RESID 5 (T): CA 61.600 61.600 63.953 -2.353 RESID 5 (T): CB 69.900 69.900 69.067 0.833 RESID 6 (S): N 118.200 118.200 121.135 -2.935 RESID 6 (S): HA 4.500 4.500 4.578 -0.078 RESID 6 (S): C 174.900 174.900 173.569 1.331 RESID 6 (S): CA 58.300 58.300 58.371 -0.071 RESID 6 (S): CB 63.900 63.900 64.075 -0.175 RESID 7 (E): N 123.100 123.100 125.038 -1.938 RESID 7 (E): HA 4.250 4.250 4.371 -0.121 RESID 7 (E): C 176.900 176.900 176.584 0.316 RESID 7 (E): CA 57.400 57.400 56.898 0.503 RESID 7 (E): CB 30.000 30.000 30.076 -0.076 RESID 8 (E): N 120.200 120.200 123.928 -3.728 RESID 8 (E): HA 4.250 4.250 4.458 -0.208 RESID 8 (E): C 176.100 176.100 175.406 0.694 RESID 8 (E): CA 57.200 57.200 55.291 1.909 RESID 8 (E): CB 30.200 30.200 29.087 1.113 RESID 9 (D): N 120.300 120.300 117.672 2.628 RESID 9 (D): HA 4.690 4.690 4.341 0.349 RESID 9 (D): C 175.300 175.300 174.911 0.389 RESID 9 (D): CA 54.200 54.200 54.830 -0.630 RESID 9 (D): CB 41.300 41.300 39.783 1.517 RESID 10 (L): N 120.800 120.800 119.366 1.434 RESID 10 (L): HA 4.250 4.250 4.383 -0.133 RESID 10 (L): C 175.900 175.900 177.316 -1.416 RESID 10 (L): CA 54.400 54.400 53.720 0.680 RESID 10 (L): CB 44.300 44.300 43.645 0.655 RESID 11 (C): N 123.900 123.900 123.079 0.821 RESID 11 (C): HA 4.180 4.180 4.513 -0.333 RESID 11 (C): CA 57.300 57.300 57.027 0.273 RESID 11 (C): CB 32.100 32.100 27.132 4.968 RESID 12 (P): HA 4.060 4.060 3.902 0.158 RESID 12 (P): C 174.900 174.900 176.063 -1.163 RESID 12 (P): CA 63.000 63.000 64.871 -1.871 RESID 12 (P): CB 31.300 31.300 31.276 0.024 RESID 13 (I): N 121.300 121.300 115.680 5.620 RESID 13 (I): HA 3.930 3.930 3.901 0.029 RESID 13 (I): C 176.800 176.800 177.304 -0.504 RESID 13 (I): CA 62.200 62.200 62.858 -0.658 RESID 13 (I): CB 35.500 35.500 38.007 -2.507 RESID 14 (C): N 116.200 116.200 116.949 -0.749 RESID 14 (C): HA 4.690 4.690 4.450 0.240 RESID 14 (C): C 175.700 175.700 176.455 -0.755 RESID 14 (C): CA 58.000 58.000 60.939 -2.939 RESID 14 (C): CB 32.700 32.700 28.757 3.943 RESID 15 (Y): N 121.700 121.700 116.076 5.624 RESID 15 (Y): HA 4.180 4.180 4.069 0.111 RESID 15 (Y): C 175.300 175.300 176.339 -1.039 RESID 15 (Y): CA 60.500 60.500 60.640 -0.140 RESID 15 (Y): CB 36.400 36.400 36.090 0.310 RESID 16 (A): N 120.300 120.300 121.656 -1.356 RESID 16 (A): HA 4.640 4.640 4.174 0.466 RESID 16 (A): C 176.100 176.100 177.521 -1.421 RESID 16 (A): CA 52.500 52.500 53.730 -1.230 RESID 16 (A): CB 21.000 21.000 19.556 1.444 RESID 17 (H): N 116.700 116.700 115.676 1.024 RESID 17 (H): HA 5.220 5.220 5.022 0.198 RESID 17 (H): CA 52.700 52.700 52.859 -0.159 RESID 17 (H): CB 32.000 32.000 31.464 0.536 RESID 18 (P): HA 4.830 4.830 4.469 0.361 RESID 18 (P): C 176.800 176.800 176.256 0.544 RESID 18 (P): CA 62.300 62.300 62.641 -0.341 RESID 18 (P): CB 32.400 32.400 32.763 -0.362 RESID 19 (I): N 120.800 120.800 118.770 2.030 RESID 19 (I): HA 3.270 3.270 4.028 -0.758 RESID 19 (I): C 176.200 176.200 175.725 0.475 RESID 19 (I): CA 64.100 64.100 61.556 2.544 RESID 19 (I): CB 38.200 38.200 38.426 -0.226 RESID 20 (S): N 117.000 117.000 119.988 -2.988 RESID 20 (S): HA 5.180 5.180 5.293 -0.113 RESID 20 (S): C 172.600 172.600 173.560 -0.960 RESID 20 (S): CA 58.100 58.100 57.298 0.802 RESID 20 (S): CB 64.300 64.300 64.948 -0.648 RESID 21 (A): N 128.100 128.100 122.573 5.527 RESID 21 (A): HA 5.540 5.540 5.158 0.382 RESID 21 (A): C 174.000 174.000 174.387 -0.387 RESID 21 (A): CA 51.300 51.300 51.326 -0.026 RESID 21 (A): CB 22.900 22.900 22.339 0.561 RESID 22 (V): N 118.400 118.400 118.000 0.400 RESID 22 (V): HA 4.680 4.680 4.546 0.134 RESID 22 (V): C 173.600 173.600 173.303 0.297 RESID 22 (V): CA 58.700 58.700 59.375 -0.675 RESID 22 (V): CB 35.000 35.000 35.572 -0.571 RESID 23 (F): N 128.300 128.300 126.197 2.103 RESID 23 (F): HA 5.390 5.390 5.197 0.193 RESID 23 (F): C 176.300 176.300 175.291 1.009 RESID 23 (F): CA 52.900 52.900 54.973 -2.073 RESID 23 (F): CB 38.600 38.600 37.553 1.048 RESID 24 (Q): N 120.600 120.600 123.369 -2.769 RESID 24 (Q): HA 5.050 5.050 4.762 0.288 RESID 24 (Q): CA 52.400 52.400 53.956 -1.556 RESID 24 (Q): CB 28.500 28.500 30.568 -2.068 RESID 25 (P): HA 4.900 4.900 4.676 0.224 RESID 25 (P): C 178.800 178.800 176.355 2.445 RESID 25 (P): CA 64.300 64.300 62.897 1.403 RESID 25 (P): CB 35.300 35.300 31.143 4.157 RESID 26 (C): N 121.300 121.300 118.963 2.337 RESID 26 (C): HA 4.410 4.410 4.293 0.117 RESID 26 (C): C 176.400 176.400 175.838 0.562 RESID 26 (C): CA 61.900 61.900 60.290 1.610 RESID 26 (C): CB 31.400 31.400 27.792 3.608 RESID 27 (G): N 111.600 111.600 107.953 3.647 RESID 27 (G): C 174.800 174.800 173.723 1.077 RESID 27 (G): CA 46.100 46.100 44.807 1.293 RESID 28 (H): N 120.700 120.700 119.911 0.789 RESID 28 (H): HA 4.350 4.350 4.337 0.013 RESID 28 (H): C 171.100 171.100 174.371 -3.271 RESID 28 (H): CA 60.100 60.100 56.062 4.038 RESID 28 (H): CB 31.600 31.600 30.585 1.015 RESID 29 (K): N 113.200 113.200 123.870 -10.670 RESID 29 (K): HA 4.760 4.760 4.604 0.156 RESID 29 (K): C 175.500 175.500 175.908 -0.408 RESID 29 (K): CA 55.300 55.300 54.434 0.866 RESID 29 (K): CB 37.600 37.600 34.471 3.129 RESID 30 (S): N 110.400 110.400 114.583 -4.183 RESID 30 (S): HA 4.930 4.930 4.591 0.339 RESID 30 (S): C 174.900 174.900 172.088 2.812 RESID 30 (S): CA 58.900 58.900 57.331 1.569 RESID 30 (S): CB 67.500 67.500 64.380 3.120 RESID 31 (C): N 121.000 121.000 119.086 1.914 RESID 31 (C): HA 5.410 5.410 5.009 0.401 RESID 31 (C): C 177.500 177.500 175.648 1.852 RESID 31 (C): CA 59.100 59.100 56.604 2.496 RESID 31 (C): CB 31.900 31.900 30.987 0.913 RESID 32 (K): N 122.800 122.800 122.717 0.083 RESID 32 (K): HA 3.890 3.890 3.959 -0.069 RESID 32 (K): C 176.900 176.900 178.569 -1.669 RESID 32 (K): CA 59.100 59.100 60.329 -1.229 RESID 32 (K): CB 32.500 32.500 32.252 0.248 RESID 33 (A): N 122.100 122.100 122.022 0.078 RESID 33 (A): HA 4.130 4.130 4.176 -0.046 RESID 33 (A): C 181.500 181.500 179.998 1.502 RESID 33 (A): CA 55.900 55.900 54.800 1.100 RESID 33 (A): CB 18.100 18.100 17.870 0.230 RESID 34 (C): N 120.200 120.200 117.581 2.619 RESID 34 (C): HA 3.970 3.970 4.202 -0.232 RESID 34 (C): C 179.700 179.700 177.140 2.560 RESID 34 (C): CA 66.200 66.200 63.703 2.497 RESID 34 (C): CB 29.000 29.000 26.078 2.922 RESID 35 (I): N 118.100 118.100 120.322 -2.222 RESID 35 (I): HA 4.460 4.460 4.189 0.271 RESID 35 (I): C 175.900 175.900 177.382 -1.482 RESID 35 (I): CA 60.200 60.200 63.571 -3.371 RESID 35 (I): CB 36.500 36.500 38.492 -1.992 RESID 36 (N): N 122.900 122.900 118.417 4.483 RESID 36 (N): HA 4.390 4.390 4.394 -0.004 RESID 36 (N): C 178.400 178.400 177.866 0.534 RESID 36 (N): CA 56.200 56.200 56.309 -0.109 RESID 36 (N): CB 37.500 37.500 37.913 -0.413 RESID 37 (Q): N 117.600 117.600 119.080 -1.480 RESID 37 (Q): HA 4.120 4.120 4.067 0.053 RESID 37 (Q): C 178.900 178.900 177.910 0.990 RESID 37 (Q): CA 58.600 58.600 58.411 0.188 RESID 37 (Q): CB 28.500 28.500 28.844 -0.344 RESID 38 (H): N 121.500 121.500 119.507 1.993 RESID 38 (H): HA 4.390 4.390 4.371 0.019 RESID 38 (H): C 177.900 177.900 176.884 1.016 RESID 38 (H): CA 60.200 60.200 58.838 1.362 RESID 38 (H): CB 32.200 32.200 30.101 2.099 RESID 39 (L): N 116.100 116.100 118.954 -2.854 RESID 39 (L): HA 4.680 4.680 4.341 0.339 RESID 39 (L): C 177.700 177.700 178.595 -0.895 RESID 39 (L): CA 55.400 55.400 56.955 -1.555 RESID 39 (L): CB 41.100 41.100 41.858 -0.757 RESID 40 (M): N 117.400 117.400 117.559 -0.159 RESID 40 (M): HA 4.200 4.200 4.147 0.053 RESID 40 (M): C 177.500 177.500 177.241 0.259 RESID 40 (M): CA 58.400 58.400 57.887 0.513 RESID 40 (M): CB 32.200 32.200 32.544 -0.344 RESID 41 (N): N 111.600 111.600 117.365 -5.765 RESID 41 (N): HA 4.960 4.960 4.724 0.236 RESID 41 (N): C 173.300 173.300 175.157 -1.857 RESID 41 (N): CA 53.000 53.000 53.768 -0.768 RESID 41 (N): CB 41.400 41.400 40.230 1.170 RESID 42 (N): N 117.800 117.800 117.540 0.260 RESID 42 (N): HA 4.790 4.790 4.860 -0.070 RESID 42 (N): C 173.200 173.200 173.411 -0.211 RESID 42 (N): CA 52.400 52.400 52.199 0.201 RESID 42 (N): CB 41.900 41.900 40.616 1.284 RESID 43 (K): N 115.400 115.400 119.622 -4.222 RESID 43 (K): HA 4.490 4.490 4.424 0.066 RESID 43 (K): C 175.300 175.300 174.565 0.735 RESID 43 (K): CA 55.000 55.000 55.520 -0.520 RESID 43 (K): CB 34.000 34.000 32.366 1.634 RESID 44 (D): N 118.100 118.100 118.433 -0.333 RESID 44 (D): HA 4.870 4.870 5.067 -0.197 RESID 44 (D): C 174.000 174.000 174.990 -0.990 RESID 44 (D): CA 51.700 51.700 52.197 -0.497 RESID 44 (D): CB 42.900 42.900 43.342 -0.442 RESID 45 (C): N 120.300 120.300 120.408 -0.108 RESID 45 (C): HA 3.630 3.630 4.137 -0.507 RESID 45 (C): C 177.100 177.100 175.345 1.755 RESID 45 (C): CA 60.600 60.600 57.707 2.893 RESID 45 (C): CB 31.800 31.800 25.270 6.529 RESID 46 (F): N 125.400 125.400 118.730 6.670 RESID 46 (F): HA 3.920 3.920 3.549 0.371 RESID 46 (F): C 175.600 175.600 176.148 -0.548 RESID 46 (F): CA 58.500 58.500 61.264 -2.764 RESID 46 (F): CB 39.400 39.400 35.994 3.406 RESID 47 (F): N 119.400 119.400 117.863 1.537 RESID 47 (F): HA 4.490 4.490 4.338 0.152 RESID 47 (F): C 177.100 177.100 177.286 -0.186 RESID 47 (F): CA 59.400 59.400 60.018 -0.618 RESID 47 (F): CB 39.300 39.300 38.807 0.493 RESID 48 (C): N 117.300 117.300 111.958 5.342 RESID 48 (C): HA 5.090 5.090 4.844 0.246 RESID 48 (C): C 175.600 175.600 174.609 0.991 RESID 48 (C): CA 58.100 58.100 57.529 0.571 RESID 48 (C): CB 32.700 32.700 30.264 2.436 RESID 49 (K): N 117.100 117.100 117.469 -0.369 RESID 49 (K): HA 4.140 4.140 4.054 0.086 RESID 49 (K): C 174.900 174.900 175.807 -0.907 RESID 49 (K): CA 58.100 58.100 57.260 0.840 RESID 49 (K): CB 28.900 28.900 30.026 -1.126 RESID 50 (T): N 118.400 118.400 115.989 2.411 RESID 50 (T): HA 4.380 4.380 4.249 0.131 RESID 50 (T): C 174.900 174.900 175.137 -0.237 RESID 50 (T): CA 63.700 63.700 63.556 0.144 RESID 50 (T): CB 68.800 68.800 69.349 -0.549 RESID 51 (T): N 126.000 126.000 121.116 4.884 RESID 51 (T): HA 4.090 4.090 4.282 -0.192 RESID 51 (T): C 174.300 174.300 175.198 -0.898 RESID 51 (T): CA 65.200 65.200 63.976 1.224 RESID 51 (T): CB 68.900 68.900 69.181 -0.281 RESID 52 (I): N 129.100 129.100 128.657 0.443 RESID 52 (I): HA 4.240 4.240 3.981 0.259 RESID 52 (I): C 176.200 176.200 176.419 -0.219 RESID 52 (I): CA 61.700 61.700 60.593 1.107 RESID 52 (I): CB 38.900 38.900 35.470 3.430 RESID 53 (V): N 128.900 128.900 129.752 -0.852 RESID 53 (V): HA 4.110 4.110 3.904 0.206 RESID 53 (V): C 176.400 176.400 175.979 0.421 RESID 53 (V): CA 63.900 63.900 64.105 -0.204 RESID 53 (V): CB 32.500 32.500 32.473 0.027 RESID 54 (S): N 113.100 113.100 112.524 0.576 RESID 54 (S): HA 4.650 4.650 4.704 -0.054 RESID 54 (S): C 171.200 171.200 172.711 -1.511 RESID 54 (S): CA 57.600 57.600 57.866 -0.266 RESID 54 (S): CB 65.200 65.200 65.664 -0.464 RESID 55 (V): N 121.200 121.200 124.391 -3.191 RESID 55 (V): HA 4.790 4.790 4.463 0.327 RESID 55 (V): C 175.600 175.600 175.873 -0.273 RESID 55 (V): CA 61.900 61.900 62.349 -0.449 RESID 55 (V): CB 34.000 34.000 32.319 1.681 RESID 56 (E): N 126.900 126.900 129.311 -2.411 RESID 56 (E): HA 4.840 4.840 4.762 0.078 RESID 56 (E): C 175.900 175.900 175.545 0.355 RESID 56 (E): CA 53.800 53.800 54.585 -0.785 RESID 56 (E): CB 32.500 32.500 33.065 -0.565 RESID 57 (D): N 121.900 121.900 122.436 -0.536 RESID 57 (D): HA 4.850 4.850 4.627 0.223 RESID 57 (D): C 175.700 175.700 175.575 0.125 RESID 57 (D): CA 55.300 55.300 54.495 0.805 RESID 57 (D): CB 41.300 41.300 41.481 -0.181 RESID 58 (W): N 123.400 123.400 120.959 2.441 RESID 58 (W): HA 4.640 4.640 4.704 -0.064 RESID 58 (W): C 174.300 174.300 174.298 0.002 RESID 58 (W): CA 57.200 57.200 56.979 0.221 RESID 58 (W): CB 31.400 31.400 32.781 -1.381 RESID 59 (E): N 125.300 125.300 124.865 0.435 RESID 59 (E): HA 4.110 4.110 4.470 -0.360 RESID 59 (E): C 174.200 174.200 175.597 -1.397 RESID 59 (E): CA 55.000 55.000 53.957 1.043 RESID 59 (E): CB 31.600 31.600 32.154 -0.554 RESID 60 (K): N 122.700 122.700 121.692 1.008 RESID 60 (K): HA 3.710 3.710 4.023 -0.313 RESID 60 (K): C 176.000 176.000 176.938 -0.938 RESID 60 (K): CA 56.700 56.700 56.679 0.021 RESID 60 (K): CB 32.800 32.800 32.649 0.151 N HA C CA CB H RESID 3 (M): 0.108 -0.104 ----- 0.137 -1.638 ----- RESID 4 (P): ----- -0.185 0.963 1.058 2.170 ----- RESID 5 (T): -3.362 0.106 -0.013 -2.353 0.833 ----- RESID 6 (S): -2.935 -0.078 1.331 -0.071 -0.175 ----- RESID 7 (E): -1.938 -0.121 0.316 0.503 -0.076 ----- RESID 8 (E): -3.728 -0.208 0.694 1.909 1.113 ----- RESID 9 (D): 2.628 0.349 0.389 -0.630 1.517 ----- RESID 10 (L): 1.434 -0.133 -1.416 0.680 0.655 ----- RESID 11 (C): 0.821 -0.333 ----- 0.273 4.968 ----- RESID 12 (P): ----- 0.158 -1.163 -1.871 0.024 ----- RESID 13 (I): 5.620 0.029 -0.504 -0.658 -2.507 ----- RESID 14 (C): -0.749 0.240 -0.755 -2.939 3.943 ----- RESID 15 (Y): 5.624 0.111 -1.039 -0.140 0.310 ----- RESID 16 (A): -1.356 0.466 -1.421 -1.230 1.444 ----- RESID 17 (H): 1.024 0.198 ----- -0.159 0.536 ----- RESID 18 (P): ----- 0.361 0.544 -0.341 -0.362 ----- RESID 19 (I): 2.030 -0.758 0.475 2.544 -0.226 ----- RESID 20 (S): -2.988 -0.113 -0.960 0.802 -0.648 ----- RESID 21 (A): 5.527 0.382 -0.387 -0.026 0.561 ----- RESID 22 (V): 0.400 0.134 0.297 -0.675 -0.571 ----- RESID 23 (F): 2.103 0.193 1.009 -2.073 1.048 ----- RESID 24 (Q): -2.769 0.288 ----- -1.556 -2.068 ----- RESID 25 (P): ----- 0.224 2.445 1.403 4.157 ----- RESID 26 (C): 2.337 0.117 0.562 1.610 3.608 ----- RESID 27 (G): 3.647 ----- 1.077 1.293 ----- ----- RESID 28 (H): 0.789 0.013 -3.271 4.038 1.015 ----- RESID 29 (K): -10.670 0.156 -0.408 0.866 3.129 ----- RESID 30 (S): -4.183 0.339 2.812 1.569 3.120 ----- RESID 31 (C): 1.914 0.401 1.852 2.496 0.913 ----- RESID 32 (K): 0.083 -0.069 -1.669 -1.229 0.248 ----- RESID 33 (A): 0.078 -0.046 1.502 1.100 0.230 ----- RESID 34 (C): 2.619 -0.232 2.560 2.497 2.922 ----- RESID 35 (I): -2.222 0.271 -1.482 -3.371 -1.992 ----- RESID 36 (N): 4.483 -0.004 0.534 -0.109 -0.413 ----- RESID 37 (Q): -1.480 0.053 0.990 0.188 -0.344 ----- RESID 38 (H): 1.993 0.019 1.016 1.362 2.099 ----- RESID 39 (L): -2.854 0.339 -0.895 -1.555 -0.757 ----- RESID 40 (M): -0.159 0.053 0.259 0.513 -0.344 ----- RESID 41 (N): -5.765 0.236 -1.857 -0.768 1.170 ----- RESID 42 (N): 0.260 -0.070 -0.211 0.201 1.284 ----- RESID 43 (K): -4.222 0.066 0.735 -0.520 1.634 ----- RESID 44 (D): -0.333 -0.197 -0.990 -0.497 -0.442 ----- RESID 45 (C): -0.108 -0.507 1.755 2.893 6.529 ----- RESID 46 (F): 6.670 0.371 -0.548 -2.764 3.406 ----- RESID 47 (F): 1.537 0.152 -0.186 -0.618 0.493 ----- RESID 48 (C): 5.342 0.246 0.991 0.571 2.436 ----- RESID 49 (K): -0.369 0.086 -0.907 0.840 -1.126 ----- RESID 50 (T): 2.411 0.131 -0.237 0.144 -0.549 ----- RESID 51 (T): 4.884 -0.192 -0.898 1.224 -0.281 ----- RESID 52 (I): 0.443 0.259 -0.219 1.107 3.430 ----- RESID 53 (V): -0.852 0.206 0.421 -0.204 0.027 ----- RESID 54 (S): 0.576 -0.054 -1.511 -0.266 -0.464 ----- RESID 55 (V): -3.191 0.327 -0.273 -0.449 1.681 ----- RESID 56 (E): -2.411 0.078 0.355 -0.785 -0.565 ----- RESID 57 (D): -0.536 0.223 0.125 0.805 -0.181 ----- RESID 58 (W): 2.441 -0.064 0.002 0.221 -1.381 ----- RESID 59 (E): 0.435 -0.360 -1.397 1.043 -0.554 ----- RESID 60 (K): 1.008 -0.313 -0.938 0.021 0.151 ----- DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 54 Average Difference: -0.224 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 59 Average Difference: -0.057 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 55 Average Difference: -0.017 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 59 Average Difference: -0.135 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 1.960 ppm Count: 58 Average Difference: -0.773 +/- 1.817 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.709 -0.019 RESID 2 (H): C 174.600 174.600 174.105 0.495 RESID 2 (H): CA 56.100 56.100 55.419 0.681 RESID 2 (H): CB 30.400 30.400 30.939 -0.538 RESID 3 (M): N 123.800 123.800 121.103 2.697 RESID 3 (M): HA 4.780 4.780 4.331 0.449 RESID 3 (M): CA 53.100 53.100 54.737 -1.637 RESID 3 (M): CB 32.100 32.100 32.935 -0.835 RESID 4 (P): HA 4.500 4.500 4.735 -0.235 RESID 4 (P): C 177.000 177.000 176.676 0.324 RESID 4 (P): CA 63.200 63.200 62.537 0.663 RESID 4 (P): CB 32.100 32.100 30.920 1.180 RESID 5 (T): N 114.500 114.500 116.684 -2.184 RESID 5 (T): HA 4.380 4.380 4.281 0.099 RESID 5 (T): C 174.600 174.600 174.694 -0.094 RESID 5 (T): CA 61.600 61.600 61.973 -0.373 RESID 5 (T): CB 69.900 69.900 69.442 0.458 RESID 6 (S): N 118.200 118.200 120.739 -2.539 RESID 6 (S): HA 4.500 4.500 4.623 -0.123 RESID 6 (S): C 174.900 174.900 173.843 1.057 RESID 6 (S): CA 58.300 58.300 58.124 0.176 RESID 6 (S): CB 63.900 63.900 63.524 0.376 RESID 7 (E): N 123.100 123.100 126.217 -3.117 RESID 7 (E): HA 4.250 4.250 4.481 -0.231 RESID 7 (E): C 176.900 176.900 175.619 1.281 RESID 7 (E): CA 57.400 57.400 56.445 0.955 RESID 7 (E): CB 30.000 30.000 30.023 -0.023 RESID 8 (E): N 120.200 120.200 123.537 -3.337 RESID 8 (E): HA 4.250 4.250 4.588 -0.338 RESID 8 (E): C 176.100 176.100 175.927 0.173 RESID 8 (E): CA 57.200 57.200 55.076 2.124 RESID 8 (E): CB 30.200 30.200 32.532 -2.332 RESID 9 (D): N 120.300 120.300 122.698 -2.398 RESID 9 (D): HA 4.690 4.690 4.664 0.026 RESID 9 (D): C 175.300 175.300 176.113 -0.813 RESID 9 (D): CA 54.200 54.200 54.049 0.151 RESID 9 (D): CB 41.300 41.300 39.620 1.680 RESID 10 (L): N 120.800 120.800 120.387 0.413 RESID 10 (L): HA 4.250 4.250 4.252 -0.002 RESID 10 (L): C 175.900 175.900 177.223 -1.323 RESID 10 (L): CA 54.400 54.400 54.619 -0.219 RESID 10 (L): CB 44.300 44.300 42.359 1.941 RESID 11 (C): N 123.900 123.900 126.431 -2.531 RESID 11 (C): HA 4.180 4.180 4.451 -0.271 RESID 11 (C): CA 57.300 57.300 57.236 0.064 RESID 11 (C): CB 32.100 32.100 27.100 5.000 RESID 12 (P): HA 4.060 4.060 3.967 0.093 RESID 12 (P): C 174.900 174.900 176.200 -1.300 RESID 12 (P): CA 63.000 63.000 64.946 -1.946 RESID 12 (P): CB 31.300 31.300 31.609 -0.309 RESID 13 (I): N 121.300 121.300 116.278 5.022 RESID 13 (I): HA 3.930 3.930 3.784 0.146 RESID 13 (I): C 176.800 176.800 176.785 0.015 RESID 13 (I): CA 62.200 62.200 63.008 -0.808 RESID 13 (I): CB 35.500 35.500 38.097 -2.597 RESID 14 (C): N 116.200 116.200 115.226 0.974 RESID 14 (C): HA 4.690 4.690 4.626 0.064 RESID 14 (C): C 175.700 175.700 176.039 -0.339 RESID 14 (C): CA 58.000 58.000 60.013 -2.013 RESID 14 (C): CB 32.700 32.700 29.963 2.737 RESID 15 (Y): N 121.700 121.700 117.869 3.831 RESID 15 (Y): HA 4.180 4.180 4.051 0.129 RESID 15 (Y): C 175.300 175.300 175.894 -0.594 RESID 15 (Y): CA 60.500 60.500 60.429 0.070 RESID 15 (Y): CB 36.400 36.400 36.239 0.161 RESID 16 (A): N 120.300 120.300 121.284 -0.984 RESID 16 (A): HA 4.640 4.640 4.218 0.422 RESID 16 (A): C 176.100 176.100 177.073 -0.973 RESID 16 (A): CA 52.500 52.500 53.353 -0.853 RESID 16 (A): CB 21.000 21.000 19.592 1.408 RESID 17 (H): N 116.700 116.700 114.977 1.723 RESID 17 (H): HA 5.220 5.220 4.908 0.312 RESID 17 (H): CA 52.700 52.700 53.899 -1.199 RESID 17 (H): CB 32.000 32.000 32.873 -0.873 RESID 18 (P): HA 4.830 4.830 4.698 0.132 RESID 18 (P): C 176.800 176.800 176.508 0.292 RESID 18 (P): CA 62.300 62.300 62.459 -0.159 RESID 18 (P): CB 32.400 32.400 30.349 2.051 RESID 19 (I): N 120.800 120.800 121.673 -0.873 RESID 19 (I): HA 3.270 3.270 3.784 -0.514 RESID 19 (I): C 176.200 176.200 175.070 1.130 RESID 19 (I): CA 64.100 64.100 62.620 1.480 RESID 19 (I): CB 38.200 38.200 37.446 0.754 RESID 20 (S): N 117.000 117.000 117.222 -0.222 RESID 20 (S): HA 5.180 5.180 4.800 0.380 RESID 20 (S): C 172.600 172.600 173.302 -0.702 RESID 20 (S): CA 58.100 58.100 58.740 -0.640 RESID 20 (S): CB 64.300 64.300 66.132 -1.832 RESID 21 (A): N 128.100 128.100 123.669 4.431 RESID 21 (A): HA 5.540 5.540 4.928 0.612 RESID 21 (A): C 174.000 174.000 174.247 -0.247 RESID 21 (A): CA 51.300 51.300 51.811 -0.511 RESID 21 (A): CB 22.900 22.900 22.214 0.686 RESID 22 (V): N 118.400 118.400 121.751 -3.351 RESID 22 (V): HA 4.680 4.680 4.244 0.436 RESID 22 (V): C 173.600 173.600 173.549 0.051 RESID 22 (V): CA 58.700 58.700 59.560 -0.860 RESID 22 (V): CB 35.000 35.000 34.590 0.410 RESID 23 (F): N 128.300 128.300 128.327 -0.027 RESID 23 (F): HA 5.390 5.390 4.833 0.557 RESID 23 (F): C 176.300 176.300 175.032 1.268 RESID 23 (F): CA 52.900 52.900 55.712 -2.812 RESID 23 (F): CB 38.600 38.600 37.829 0.771 RESID 24 (Q): N 120.600 120.600 123.846 -3.246 RESID 24 (Q): HA 5.050 5.050 4.877 0.173 RESID 24 (Q): CA 52.400 52.400 53.590 -1.190 RESID 24 (Q): CB 28.500 28.500 29.973 -1.473 RESID 25 (P): HA 4.900 4.900 4.715 0.185 RESID 25 (P): C 178.800 178.800 175.881 2.919 RESID 25 (P): CA 64.300 64.300 63.207 1.093 RESID 25 (P): CB 35.300 35.300 30.815 4.485 RESID 26 (C): N 121.300 121.300 118.449 2.851 RESID 26 (C): HA 4.410 4.410 4.678 -0.268 RESID 26 (C): C 176.400 176.400 176.137 0.263 RESID 26 (C): CA 61.900 61.900 59.390 2.510 RESID 26 (C): CB 31.400 31.400 29.591 1.809 RESID 27 (G): N 111.600 111.600 107.207 4.393 RESID 27 (G): C 174.800 174.800 172.853 1.947 RESID 27 (G): CA 46.100 46.100 44.768 1.332 RESID 28 (H): N 120.700 120.700 121.877 -1.177 RESID 28 (H): HA 4.350 4.350 4.231 0.119 RESID 28 (H): C 171.100 171.100 174.206 -3.106 RESID 28 (H): CA 60.100 60.100 56.907 3.193 RESID 28 (H): CB 31.600 31.600 30.445 1.155 RESID 29 (K): N 113.200 113.200 123.816 -10.616 RESID 29 (K): HA 4.760 4.760 4.622 0.138 RESID 29 (K): C 175.500 175.500 175.833 -0.333 RESID 29 (K): CA 55.300 55.300 55.007 0.293 RESID 29 (K): CB 37.600 37.600 34.888 2.712 RESID 30 (S): N 110.400 110.400 116.827 -6.427 RESID 30 (S): HA 4.930 4.930 4.869 0.061 RESID 30 (S): C 174.900 174.900 172.973 1.927 RESID 30 (S): CA 58.900 58.900 56.592 2.308 RESID 30 (S): CB 67.500 67.500 65.609 1.891 RESID 31 (C): N 121.000 121.000 117.566 3.434 RESID 31 (C): HA 5.410 5.410 4.952 0.458 RESID 31 (C): C 177.500 177.500 176.481 1.019 RESID 31 (C): CA 59.100 59.100 57.166 1.934 RESID 31 (C): CB 31.900 31.900 30.027 1.873 RESID 32 (K): N 122.800 122.800 120.732 2.068 RESID 32 (K): HA 3.890 3.890 4.039 -0.149 RESID 32 (K): C 176.900 176.900 178.963 -2.063 RESID 32 (K): CA 59.100 59.100 59.784 -0.684 RESID 32 (K): CB 32.500 32.500 32.185 0.315 RESID 33 (A): N 122.100 122.100 122.092 0.008 RESID 33 (A): HA 4.130 4.130 4.229 -0.099 RESID 33 (A): C 181.500 181.500 179.941 1.559 RESID 33 (A): CA 55.900 55.900 54.626 1.274 RESID 33 (A): CB 18.100 18.100 17.818 0.282 RESID 34 (C): N 120.200 120.200 117.509 2.691 RESID 34 (C): HA 3.970 3.970 4.161 -0.191 RESID 34 (C): C 179.700 179.700 177.108 2.592 RESID 34 (C): CA 66.200 66.200 63.868 2.332 RESID 34 (C): CB 29.000 29.000 26.206 2.794 RESID 35 (I): N 118.100 118.100 120.948 -2.848 RESID 35 (I): HA 4.460 4.460 4.030 0.430 RESID 35 (I): C 175.900 175.900 177.237 -1.337 RESID 35 (I): CA 60.200 60.200 63.601 -3.401 RESID 35 (I): CB 36.500 36.500 38.384 -1.884 RESID 36 (N): N 122.900 122.900 117.792 5.108 RESID 36 (N): HA 4.390 4.390 4.401 -0.011 RESID 36 (N): C 178.400 178.400 177.387 1.013 RESID 36 (N): CA 56.200 56.200 56.432 -0.232 RESID 36 (N): CB 37.500 37.500 38.619 -1.119 RESID 37 (Q): N 117.600 117.600 117.813 -0.213 RESID 37 (Q): HA 4.120 4.120 4.152 -0.032 RESID 37 (Q): C 178.900 178.900 178.738 0.162 RESID 37 (Q): CA 58.600 58.600 58.418 0.182 RESID 37 (Q): CB 28.500 28.500 29.114 -0.614 RESID 38 (H): N 121.500 121.500 121.092 0.408 RESID 38 (H): HA 4.390 4.390 4.484 -0.094 RESID 38 (H): C 177.900 177.900 176.877 1.023 RESID 38 (H): CA 60.200 60.200 58.695 1.505 RESID 38 (H): CB 32.200 32.200 30.000 2.200 RESID 39 (L): N 116.100 116.100 118.950 -2.850 RESID 39 (L): HA 4.680 4.680 4.374 0.306 RESID 39 (L): C 177.700 177.700 178.245 -0.545 RESID 39 (L): CA 55.400 55.400 56.126 -0.726 RESID 39 (L): CB 41.100 41.100 41.629 -0.529 RESID 40 (M): N 117.400 117.400 117.457 -0.057 RESID 40 (M): HA 4.200 4.200 4.306 -0.106 RESID 40 (M): C 177.500 177.500 177.083 0.417 RESID 40 (M): CA 58.400 58.400 56.430 1.970 RESID 40 (M): CB 32.200 32.200 31.916 0.284 RESID 41 (N): N 111.600 111.600 117.346 -5.746 RESID 41 (N): HA 4.960 4.960 4.791 0.169 RESID 41 (N): C 173.300 173.300 174.811 -1.511 RESID 41 (N): CA 53.000 53.000 53.445 -0.445 RESID 41 (N): CB 41.400 41.400 41.447 -0.047 RESID 42 (N): N 117.800 117.800 117.652 0.148 RESID 42 (N): HA 4.790 4.790 4.821 -0.031 RESID 42 (N): C 173.200 173.200 172.613 0.587 RESID 42 (N): CA 52.400 52.400 51.703 0.697 RESID 42 (N): CB 41.900 41.900 41.524 0.376 RESID 43 (K): N 115.400 115.400 120.373 -4.973 RESID 43 (K): HA 4.490 4.490 4.446 0.044 RESID 43 (K): C 175.300 175.300 174.461 0.839 RESID 43 (K): CA 55.000 55.000 55.302 -0.302 RESID 43 (K): CB 34.000 34.000 32.942 1.058 RESID 44 (D): N 118.100 118.100 120.114 -2.014 RESID 44 (D): HA 4.870 4.870 4.814 0.056 RESID 44 (D): C 174.000 174.000 174.776 -0.776 RESID 44 (D): CA 51.700 51.700 53.910 -2.210 RESID 44 (D): CB 42.900 42.900 43.502 -0.602 RESID 45 (C): N 120.300 120.300 121.326 -1.026 RESID 45 (C): HA 3.630 3.630 4.223 -0.593 RESID 45 (C): C 177.100 177.100 175.859 1.241 RESID 45 (C): CA 60.600 60.600 59.874 0.726 RESID 45 (C): CB 31.800 31.800 26.276 5.524 RESID 46 (F): N 125.400 125.400 126.457 -1.057 RESID 46 (F): HA 3.920 3.920 3.909 0.011 RESID 46 (F): C 175.600 175.600 176.122 -0.522 RESID 46 (F): CA 58.500 58.500 60.963 -2.463 RESID 46 (F): CB 39.400 39.400 38.273 1.127 RESID 47 (F): N 119.400 119.400 116.122 3.278 RESID 47 (F): HA 4.490 4.490 4.509 -0.019 RESID 47 (F): C 177.100 177.100 176.585 0.515 RESID 47 (F): CA 59.400 59.400 58.836 0.564 RESID 47 (F): CB 39.300 39.300 39.123 0.177 RESID 48 (C): N 117.300 117.300 113.304 3.996 RESID 48 (C): HA 5.090 5.090 4.892 0.198 RESID 48 (C): C 175.600 175.600 175.195 0.405 RESID 48 (C): CA 58.100 58.100 57.961 0.139 RESID 48 (C): CB 32.700 32.700 29.076 3.624 RESID 49 (K): N 117.100 117.100 117.868 -0.768 RESID 49 (K): HA 4.140 4.140 3.833 0.307 RESID 49 (K): C 174.900 174.900 175.440 -0.540 RESID 49 (K): CA 58.100 58.100 58.944 -0.844 RESID 49 (K): CB 28.900 28.900 30.469 -1.569 RESID 50 (T): N 118.400 118.400 117.953 0.447 RESID 50 (T): HA 4.380 4.380 4.214 0.166 RESID 50 (T): C 174.900 174.900 174.911 -0.011 RESID 50 (T): CA 63.700 63.700 63.813 -0.113 RESID 50 (T): CB 68.800 68.800 68.898 -0.098 RESID 51 (T): N 126.000 126.000 122.852 3.148 RESID 51 (T): HA 4.090 4.090 4.188 -0.098 RESID 51 (T): C 174.300 174.300 174.809 -0.509 RESID 51 (T): CA 65.200 65.200 63.878 1.322 RESID 51 (T): CB 68.900 68.900 68.864 0.036 RESID 52 (I): N 129.100 129.100 128.484 0.616 RESID 52 (I): HA 4.240 4.240 3.757 0.483 RESID 52 (I): C 176.200 176.200 175.560 0.640 RESID 52 (I): CA 61.700 61.700 62.433 -0.733 RESID 52 (I): CB 38.900 38.900 37.311 1.589 RESID 53 (V): N 128.900 128.900 126.509 2.391 RESID 53 (V): HA 4.110 4.110 4.037 0.073 RESID 53 (V): C 176.400 176.400 176.299 0.101 RESID 53 (V): CA 63.900 63.900 63.682 0.218 RESID 53 (V): CB 32.500 32.500 32.194 0.306 RESID 54 (S): N 113.100 113.100 114.538 -1.438 RESID 54 (S): HA 4.650 4.650 4.611 0.039 RESID 54 (S): C 171.200 171.200 172.120 -0.920 RESID 54 (S): CA 57.600 57.600 58.273 -0.673 RESID 54 (S): CB 65.200 65.200 65.628 -0.428 RESID 55 (V): N 121.200 121.200 125.333 -4.133 RESID 55 (V): HA 4.790 4.790 4.799 -0.009 RESID 55 (V): C 175.600 175.600 175.934 -0.334 RESID 55 (V): CA 61.900 61.900 61.531 0.369 RESID 55 (V): CB 34.000 34.000 32.610 1.390 RESID 56 (E): N 126.900 126.900 129.059 -2.159 RESID 56 (E): HA 4.840 4.840 4.558 0.282 RESID 56 (E): C 175.900 175.900 175.837 0.063 RESID 56 (E): CA 53.800 53.800 54.242 -0.442 RESID 56 (E): CB 32.500 32.500 31.805 0.695 RESID 57 (D): N 121.900 121.900 122.367 -0.467 RESID 57 (D): HA 4.850 4.850 4.663 0.187 RESID 57 (D): C 175.700 175.700 175.508 0.192 RESID 57 (D): CA 55.300 55.300 53.969 1.331 RESID 57 (D): CB 41.300 41.300 41.015 0.285 RESID 58 (W): N 123.400 123.400 126.554 -3.154 RESID 58 (W): HA 4.640 4.640 4.618 0.022 RESID 58 (W): C 174.300 174.300 174.820 -0.520 RESID 58 (W): CA 57.200 57.200 56.697 0.503 RESID 58 (W): CB 31.400 31.400 29.930 1.470 RESID 59 (E): N 125.300 125.300 128.275 -2.975 RESID 59 (E): HA 4.110 4.110 4.284 -0.174 RESID 59 (E): C 174.200 174.200 175.662 -1.462 RESID 59 (E): CA 55.000 55.000 55.412 -0.412 RESID 59 (E): CB 31.600 31.600 30.902 0.698 RESID 60 (K): N 122.700 122.700 122.399 0.301 RESID 60 (K): HA 3.710 3.710 3.532 0.178 RESID 60 (K): C 176.000 176.000 176.068 -0.068 RESID 60 (K): CA 56.700 56.700 55.778 0.922 RESID 60 (K): CB 32.800 32.800 32.913 -0.113 N HA C CA CB H RESID 3 (M): 2.697 0.449 ----- -1.637 -0.835 ----- RESID 4 (P): ----- -0.235 0.324 0.663 1.180 ----- RESID 5 (T): -2.184 0.099 -0.094 -0.373 0.458 ----- RESID 6 (S): -2.539 -0.123 1.057 0.176 0.376 ----- RESID 7 (E): -3.117 -0.231 1.281 0.955 -0.023 ----- RESID 8 (E): -3.337 -0.338 0.173 2.124 -2.332 ----- RESID 9 (D): -2.398 0.026 -0.813 0.151 1.680 ----- RESID 10 (L): 0.413 -0.002 -1.323 -0.219 1.941 ----- RESID 11 (C): -2.531 -0.271 ----- 0.064 5.000 ----- RESID 12 (P): ----- 0.093 -1.300 -1.946 -0.309 ----- RESID 13 (I): 5.022 0.146 0.015 -0.808 -2.597 ----- RESID 14 (C): 0.974 0.064 -0.339 -2.013 2.737 ----- RESID 15 (Y): 3.831 0.129 -0.594 0.070 0.161 ----- RESID 16 (A): -0.984 0.422 -0.973 -0.853 1.408 ----- RESID 17 (H): 1.723 0.312 ----- -1.199 -0.873 ----- RESID 18 (P): ----- 0.132 0.292 -0.159 2.051 ----- RESID 19 (I): -0.873 -0.514 1.130 1.480 0.754 ----- RESID 20 (S): -0.222 0.380 -0.702 -0.640 -1.832 ----- RESID 21 (A): 4.431 0.612 -0.247 -0.511 0.686 ----- RESID 22 (V): -3.351 0.436 0.051 -0.860 0.410 ----- RESID 23 (F): -0.027 0.557 1.268 -2.812 0.771 ----- RESID 24 (Q): -3.246 0.173 ----- -1.190 -1.473 ----- RESID 25 (P): ----- 0.185 2.919 1.093 4.485 ----- RESID 26 (C): 2.851 -0.268 0.263 2.510 1.809 ----- RESID 27 (G): 4.393 ----- 1.947 1.332 ----- ----- RESID 28 (H): -1.177 0.119 -3.106 3.193 1.155 ----- RESID 29 (K): -10.616 0.138 -0.333 0.293 2.712 ----- RESID 30 (S): -6.427 0.061 1.927 2.308 1.891 ----- RESID 31 (C): 3.434 0.458 1.019 1.934 1.873 ----- RESID 32 (K): 2.068 -0.149 -2.063 -0.684 0.315 ----- RESID 33 (A): 0.008 -0.099 1.559 1.274 0.282 ----- RESID 34 (C): 2.691 -0.191 2.592 2.332 2.794 ----- RESID 35 (I): -2.848 0.430 -1.337 -3.401 -1.884 ----- RESID 36 (N): 5.108 -0.011 1.013 -0.232 -1.119 ----- RESID 37 (Q): -0.213 -0.032 0.162 0.182 -0.614 ----- RESID 38 (H): 0.408 -0.094 1.023 1.505 2.200 ----- RESID 39 (L): -2.850 0.306 -0.545 -0.726 -0.529 ----- RESID 40 (M): -0.057 -0.106 0.417 1.970 0.284 ----- RESID 41 (N): -5.746 0.169 -1.511 -0.445 -0.047 ----- RESID 42 (N): 0.148 -0.031 0.587 0.697 0.376 ----- RESID 43 (K): -4.973 0.044 0.839 -0.302 1.058 ----- RESID 44 (D): -2.014 0.056 -0.776 -2.210 -0.602 ----- RESID 45 (C): -1.026 -0.593 1.241 0.726 5.524 ----- RESID 46 (F): -1.057 0.011 -0.522 -2.463 1.127 ----- RESID 47 (F): 3.278 -0.019 0.515 0.564 0.177 ----- RESID 48 (C): 3.996 0.198 0.405 0.139 3.624 ----- RESID 49 (K): -0.768 0.307 -0.540 -0.844 -1.569 ----- RESID 50 (T): 0.447 0.166 -0.011 -0.113 -0.098 ----- RESID 51 (T): 3.148 -0.098 -0.509 1.322 0.036 ----- RESID 52 (I): 0.616 0.483 0.640 -0.733 1.589 ----- RESID 53 (V): 2.391 0.073 0.101 0.218 0.306 ----- RESID 54 (S): -1.438 0.039 -0.920 -0.673 -0.428 ----- RESID 55 (V): -4.133 -0.009 -0.334 0.369 1.390 ----- RESID 56 (E): -2.159 0.282 0.063 -0.442 0.695 ----- RESID 57 (D): -0.467 0.187 0.192 1.331 0.285 ----- RESID 58 (W): -3.154 0.022 -0.520 0.503 1.470 ----- RESID 59 (E): -2.975 -0.174 -1.462 -0.412 0.698 ----- RESID 60 (K): 0.301 0.178 -0.068 0.922 -0.113 ----- DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 54 Average Difference: 0.454 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: -0.072 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 55 Average Difference: -0.083 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 59 Average Difference: -0.071 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.776 ppm Count: 58 Average Difference: -0.689 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.690 4.690 4.848 -0.158 RESID 2 (H): C 174.600 174.600 173.717 0.883 RESID 2 (H): CA 56.100 56.100 56.890 -0.790 RESID 2 (H): CB 30.400 30.400 29.595 0.805 RESID 3 (M): N 123.800 123.800 123.965 -0.165 RESID 3 (M): HA 4.780 4.780 4.446 0.334 RESID 3 (M): CA 53.100 53.100 53.844 -0.744 RESID 3 (M): CB 32.100 32.100 33.702 -1.601 RESID 4 (P): HA 4.500 4.500 4.546 -0.046 RESID 4 (P): C 177.000 177.000 175.919 1.081 RESID 4 (P): CA 63.200 63.200 63.181 0.019 RESID 4 (P): CB 32.100 32.100 31.911 0.189 RESID 5 (T): N 114.500 114.500 113.453 1.047 RESID 5 (T): HA 4.380 4.380 4.417 -0.037 RESID 5 (T): C 174.600 174.600 173.256 1.344 RESID 5 (T): CA 61.600 61.600 60.379 1.221 RESID 5 (T): CB 69.900 69.900 70.459 -0.559 RESID 6 (S): N 118.200 118.200 121.510 -3.310 RESID 6 (S): HA 4.500 4.500 4.545 -0.045 RESID 6 (S): C 174.900 174.900 175.786 -0.886 RESID 6 (S): CA 58.300 58.300 58.024 0.276 RESID 6 (S): CB 63.900 63.900 62.840 1.060 RESID 7 (E): N 123.100 123.100 127.959 -4.859 RESID 7 (E): HA 4.250 4.250 4.065 0.185 RESID 7 (E): C 176.900 176.900 176.902 -0.002 RESID 7 (E): CA 57.400 57.400 58.938 -1.538 RESID 7 (E): CB 30.000 30.000 29.446 0.554 RESID 8 (E): N 120.200 120.200 118.245 1.955 RESID 8 (E): HA 4.250 4.250 4.480 -0.230 RESID 8 (E): C 176.100 176.100 174.958 1.142 RESID 8 (E): CA 57.200 57.200 55.467 1.733 RESID 8 (E): CB 30.200 30.200 28.820 1.379 RESID 9 (D): N 120.300 120.300 118.072 2.228 RESID 9 (D): HA 4.690 4.690 4.126 0.564 RESID 9 (D): C 175.300 175.300 174.903 0.397 RESID 9 (D): CA 54.200 54.200 55.160 -0.960 RESID 9 (D): CB 41.300 41.300 39.106 2.194 RESID 10 (L): N 120.800 120.800 117.279 3.521 RESID 10 (L): HA 4.250 4.250 4.293 -0.043 RESID 10 (L): C 175.900 175.900 177.523 -1.623 RESID 10 (L): CA 54.400 54.400 54.308 0.092 RESID 10 (L): CB 44.300 44.300 42.727 1.573 RESID 11 (C): N 123.900 123.900 124.484 -0.584 RESID 11 (C): HA 4.180 4.180 4.336 -0.156 RESID 11 (C): CA 57.300 57.300 57.420 -0.120 RESID 11 (C): CB 32.100 32.100 27.057 5.043 RESID 12 (P): HA 4.060 4.060 3.918 0.142 RESID 12 (P): C 174.900 174.900 176.375 -1.475 RESID 12 (P): CA 63.000 63.000 65.010 -2.010 RESID 12 (P): CB 31.300 31.300 31.407 -0.107 RESID 13 (I): N 121.300 121.300 116.286 5.014 RESID 13 (I): HA 3.930 3.930 3.819 0.111 RESID 13 (I): C 176.800 176.800 177.270 -0.470 RESID 13 (I): CA 62.200 62.200 63.252 -1.052 RESID 13 (I): CB 35.500 35.500 37.804 -2.304 RESID 14 (C): N 116.200 116.200 116.716 -0.516 RESID 14 (C): HA 4.690 4.690 4.501 0.189 RESID 14 (C): C 175.700 175.700 176.465 -0.765 RESID 14 (C): CA 58.000 58.000 60.529 -2.529 RESID 14 (C): CB 32.700 32.700 28.739 3.961 RESID 15 (Y): N 121.700 121.700 116.775 4.925 RESID 15 (Y): HA 4.180 4.180 4.116 0.064 RESID 15 (Y): C 175.300 175.300 176.190 -0.890 RESID 15 (Y): CA 60.500 60.500 60.923 -0.423 RESID 15 (Y): CB 36.400 36.400 36.223 0.177 RESID 16 (A): N 120.300 120.300 121.282 -0.982 RESID 16 (A): HA 4.640 4.640 4.282 0.358 RESID 16 (A): C 176.100 176.100 177.520 -1.420 RESID 16 (A): CA 52.500 52.500 53.370 -0.869 RESID 16 (A): CB 21.000 21.000 19.884 1.116 RESID 17 (H): N 116.700 116.700 116.669 0.031 RESID 17 (H): HA 5.220 5.220 5.030 0.190 RESID 17 (H): CA 52.700 52.700 52.506 0.194 RESID 17 (H): CB 32.000 32.000 31.116 0.885 RESID 18 (P): HA 4.830 4.830 4.666 0.164 RESID 18 (P): C 176.800 176.800 176.287 0.513 RESID 18 (P): CA 62.300 62.300 62.358 -0.058 RESID 18 (P): CB 32.400 32.400 33.200 -0.800 RESID 19 (I): N 120.800 120.800 119.353 1.447 RESID 19 (I): HA 3.270 3.270 4.052 -0.782 RESID 19 (I): C 176.200 176.200 175.550 0.650 RESID 19 (I): CA 64.100 64.100 61.756 2.344 RESID 19 (I): CB 38.200 38.200 38.979 -0.779 RESID 20 (S): N 117.000 117.000 118.022 -1.022 RESID 20 (S): HA 5.180 5.180 5.058 0.122 RESID 20 (S): C 172.600 172.600 173.298 -0.698 RESID 20 (S): CA 58.100 58.100 57.908 0.192 RESID 20 (S): CB 64.300 64.300 65.569 -1.269 RESID 21 (A): N 128.100 128.100 122.812 5.288 RESID 21 (A): HA 5.540 5.540 5.359 0.181 RESID 21 (A): C 174.000 174.000 174.333 -0.333 RESID 21 (A): CA 51.300 51.300 51.606 -0.306 RESID 21 (A): CB 22.900 22.900 22.433 0.466 RESID 22 (V): N 118.400 118.400 121.343 -2.943 RESID 22 (V): HA 4.680 4.680 4.256 0.424 RESID 22 (V): C 173.600 173.600 173.432 0.168 RESID 22 (V): CA 58.700 58.700 58.949 -0.249 RESID 22 (V): CB 35.000 35.000 34.839 0.161 RESID 23 (F): N 128.300 128.300 127.970 0.330 RESID 23 (F): HA 5.390 5.390 5.233 0.157 RESID 23 (F): C 176.300 176.300 175.533 0.767 RESID 23 (F): CA 52.900 52.900 54.958 -2.058 RESID 23 (F): CB 38.600 38.600 37.336 1.264 RESID 24 (Q): N 120.600 120.600 123.961 -3.361 RESID 24 (Q): HA 5.050 5.050 4.523 0.527 RESID 24 (Q): CA 52.400 52.400 54.780 -2.380 RESID 24 (Q): CB 28.500 28.500 28.843 -0.343 RESID 25 (P): HA 4.900 4.900 4.628 0.272 RESID 25 (P): C 178.800 178.800 175.852 2.948 RESID 25 (P): CA 64.300 64.300 62.882 1.418 RESID 25 (P): CB 35.300 35.300 31.039 4.261 RESID 26 (C): N 121.300 121.300 118.626 2.674 RESID 26 (C): HA 4.410 4.410 4.326 0.084 RESID 26 (C): C 176.400 176.400 175.907 0.493 RESID 26 (C): CA 61.900 61.900 59.918 1.982 RESID 26 (C): CB 31.400 31.400 27.864 3.536 RESID 27 (G): N 111.600 111.600 108.503 3.097 RESID 27 (G): C 174.800 174.800 173.901 0.899 RESID 27 (G): CA 46.100 46.100 45.053 1.047 RESID 28 (H): N 120.700 120.700 120.082 0.618 RESID 28 (H): HA 4.350 4.350 4.394 -0.044 RESID 28 (H): C 171.100 171.100 173.954 -2.854 RESID 28 (H): CA 60.100 60.100 56.364 3.736 RESID 28 (H): CB 31.600 31.600 30.726 0.874 RESID 29 (K): N 113.200 113.200 122.731 -9.531 RESID 29 (K): HA 4.760 4.760 4.514 0.246 RESID 29 (K): C 175.500 175.500 175.246 0.254 RESID 29 (K): CA 55.300 55.300 54.591 0.709 RESID 29 (K): CB 37.600 37.600 36.358 1.242 RESID 30 (S): N 110.400 110.400 115.794 -5.394 RESID 30 (S): HA 4.930 4.930 4.666 0.264 RESID 30 (S): C 174.900 174.900 173.124 1.776 RESID 30 (S): CA 58.900 58.900 56.913 1.987 RESID 30 (S): CB 67.500 67.500 65.449 2.051 RESID 31 (C): N 121.000 121.000 119.180 1.820 RESID 31 (C): HA 5.410 5.410 4.830 0.580 RESID 31 (C): C 177.500 177.500 176.589 0.911 RESID 31 (C): CA 59.100 59.100 58.254 0.846 RESID 31 (C): CB 31.900 31.900 28.894 3.006 RESID 32 (K): N 122.800 122.800 125.828 -3.028 RESID 32 (K): HA 3.890 3.890 4.098 -0.208 RESID 32 (K): C 176.900 176.900 177.930 -1.030 RESID 32 (K): CA 59.100 59.100 59.771 -0.671 RESID 32 (K): CB 32.500 32.500 32.353 0.147 RESID 33 (A): N 122.100 122.100 121.027 1.073 RESID 33 (A): HA 4.130 4.130 4.190 -0.060 RESID 33 (A): C 181.500 181.500 179.581 1.919 RESID 33 (A): CA 55.900 55.900 54.739 1.161 RESID 33 (A): CB 18.100 18.100 17.855 0.245 RESID 34 (C): N 120.200 120.200 117.559 2.641 RESID 34 (C): HA 3.970 3.970 4.266 -0.296 RESID 34 (C): C 179.700 179.700 177.373 2.327 RESID 34 (C): CA 66.200 66.200 63.384 2.816 RESID 34 (C): CB 29.000 29.000 25.983 3.017 RESID 35 (I): N 118.100 118.100 120.517 -2.417 RESID 35 (I): HA 4.460 4.460 3.998 0.462 RESID 35 (I): C 175.900 175.900 177.118 -1.218 RESID 35 (I): CA 60.200 60.200 63.472 -3.272 RESID 35 (I): CB 36.500 36.500 38.298 -1.798 RESID 36 (N): N 122.900 122.900 118.001 4.899 RESID 36 (N): HA 4.390 4.390 4.383 0.007 RESID 36 (N): C 178.400 178.400 177.708 0.692 RESID 36 (N): CA 56.200 56.200 56.197 0.003 RESID 36 (N): CB 37.500 37.500 38.394 -0.894 RESID 37 (Q): N 117.600 117.600 118.132 -0.532 RESID 37 (Q): HA 4.120 4.120 4.079 0.041 RESID 37 (Q): C 178.900 178.900 177.251 1.649 RESID 37 (Q): CA 58.600 58.600 58.315 0.285 RESID 37 (Q): CB 28.500 28.500 28.863 -0.363 RESID 38 (H): N 121.500 121.500 118.459 3.041 RESID 38 (H): HA 4.390 4.390 4.414 -0.024 RESID 38 (H): C 177.900 177.900 176.769 1.131 RESID 38 (H): CA 60.200 60.200 58.316 1.884 RESID 38 (H): CB 32.200 32.200 29.999 2.201 RESID 39 (L): N 116.100 116.100 119.387 -3.287 RESID 39 (L): HA 4.680 4.680 4.115 0.565 RESID 39 (L): C 177.700 177.700 178.489 -0.789 RESID 39 (L): CA 55.400 55.400 57.255 -1.855 RESID 39 (L): CB 41.100 41.100 41.745 -0.645 RESID 40 (M): N 117.400 117.400 116.154 1.246 RESID 40 (M): HA 4.200 4.200 4.149 0.051 RESID 40 (M): C 177.500 177.500 176.711 0.789 RESID 40 (M): CA 58.400 58.400 58.161 0.239 RESID 40 (M): CB 32.200 32.200 32.100 0.100 RESID 41 (N): N 111.600 111.600 118.940 -7.340 RESID 41 (N): HA 4.960 4.960 4.578 0.382 RESID 41 (N): C 173.300 173.300 175.429 -2.129 RESID 41 (N): CA 53.000 53.000 54.162 -1.162 RESID 41 (N): CB 41.400 41.400 40.057 1.343 RESID 42 (N): N 117.800 117.800 115.998 1.802 RESID 42 (N): HA 4.790 4.790 4.731 0.059 RESID 42 (N): C 173.200 173.200 173.659 -0.459 RESID 42 (N): CA 52.400 52.400 52.398 0.002 RESID 42 (N): CB 41.900 41.900 41.160 0.741 RESID 43 (K): N 115.400 115.400 121.743 -6.343 RESID 43 (K): HA 4.490 4.490 4.271 0.219 RESID 43 (K): C 175.300 175.300 175.128 0.172 RESID 43 (K): CA 55.000 55.000 55.681 -0.681 RESID 43 (K): CB 34.000 34.000 30.870 3.130 RESID 44 (D): N 118.100 118.100 117.436 0.664 RESID 44 (D): HA 4.870 4.870 5.058 -0.188 RESID 44 (D): C 174.000 174.000 175.214 -1.214 RESID 44 (D): CA 51.700 51.700 52.090 -0.390 RESID 44 (D): CB 42.900 42.900 43.865 -0.966 RESID 45 (C): N 120.300 120.300 120.431 -0.131 RESID 45 (C): HA 3.630 3.630 4.519 -0.889 RESID 45 (C): C 177.100 177.100 175.202 1.898 RESID 45 (C): CA 60.600 60.600 57.946 2.654 RESID 45 (C): CB 31.800 31.800 25.020 6.780 RESID 46 (F): N 125.400 125.400 118.848 6.552 RESID 46 (F): HA 3.920 3.920 3.516 0.404 RESID 46 (F): C 175.600 175.600 175.320 0.280 RESID 46 (F): CA 58.500 58.500 61.105 -2.605 RESID 46 (F): CB 39.400 39.400 36.276 3.124 RESID 47 (F): N 119.400 119.400 118.152 1.248 RESID 47 (F): HA 4.490 4.490 4.397 0.093 RESID 47 (F): C 177.100 177.100 177.009 0.091 RESID 47 (F): CA 59.400 59.400 59.995 -0.595 RESID 47 (F): CB 39.300 39.300 39.186 0.114 RESID 48 (C): N 117.300 117.300 112.199 5.101 RESID 48 (C): HA 5.090 5.090 4.836 0.254 RESID 48 (C): C 175.600 175.600 174.661 0.939 RESID 48 (C): CA 58.100 58.100 57.353 0.747 RESID 48 (C): CB 32.700 32.700 29.744 2.956 RESID 49 (K): N 117.100 117.100 118.610 -1.510 RESID 49 (K): HA 4.140 4.140 4.112 0.028 RESID 49 (K): C 174.900 174.900 175.767 -0.867 RESID 49 (K): CA 58.100 58.100 57.029 1.071 RESID 49 (K): CB 28.900 28.900 29.857 -0.957 RESID 50 (T): N 118.400 118.400 116.386 2.014 RESID 50 (T): HA 4.380 4.380 4.257 0.123 RESID 50 (T): C 174.900 174.900 174.884 0.016 RESID 50 (T): CA 63.700 63.700 63.447 0.253 RESID 50 (T): CB 68.800 68.800 69.475 -0.675 RESID 51 (T): N 126.000 126.000 123.370 2.630 RESID 51 (T): HA 4.090 4.090 4.225 -0.135 RESID 51 (T): C 174.300 174.300 174.881 -0.581 RESID 51 (T): CA 65.200 65.200 63.029 2.171 RESID 51 (T): CB 68.900 68.900 69.154 -0.254 RESID 52 (I): N 129.100 129.100 129.212 -0.112 RESID 52 (I): HA 4.240 4.240 3.927 0.313 RESID 52 (I): C 176.200 176.200 176.114 0.086 RESID 52 (I): CA 61.700 61.700 61.619 0.081 RESID 52 (I): CB 38.900 38.900 35.763 3.137 RESID 53 (V): N 128.900 128.900 130.232 -1.332 RESID 53 (V): HA 4.110 4.110 4.043 0.067 RESID 53 (V): C 176.400 176.400 176.012 0.388 RESID 53 (V): CA 63.900 63.900 64.324 -0.424 RESID 53 (V): CB 32.500 32.500 32.404 0.097 RESID 54 (S): N 113.100 113.100 112.944 0.156 RESID 54 (S): HA 4.650 4.650 4.625 0.025 RESID 54 (S): C 171.200 171.200 172.417 -1.217 RESID 54 (S): CA 57.600 57.600 57.912 -0.312 RESID 54 (S): CB 65.200 65.200 65.703 -0.503 RESID 55 (V): N 121.200 121.200 123.810 -2.610 RESID 55 (V): HA 4.790 4.790 4.927 -0.137 RESID 55 (V): C 175.600 175.600 176.061 -0.461 RESID 55 (V): CA 61.900 61.900 61.675 0.225 RESID 55 (V): CB 34.000 34.000 32.669 1.331 RESID 56 (E): N 126.900 126.900 128.411 -1.511 RESID 56 (E): HA 4.840 4.840 4.639 0.201 RESID 56 (E): C 175.900 175.900 175.644 0.256 RESID 56 (E): CA 53.800 53.800 53.680 0.120 RESID 56 (E): CB 32.500 32.500 32.335 0.165 RESID 57 (D): N 121.900 121.900 124.201 -2.301 RESID 57 (D): HA 4.850 4.850 4.891 -0.041 RESID 57 (D): C 175.700 175.700 175.960 -0.260 RESID 57 (D): CA 55.300 55.300 55.014 0.286 RESID 57 (D): CB 41.300 41.300 40.238 1.062 RESID 58 (W): N 123.400 123.400 127.462 -4.062 RESID 58 (W): HA 4.640 4.640 4.501 0.139 RESID 58 (W): C 174.300 174.300 175.391 -1.091 RESID 58 (W): CA 57.200 57.200 57.219 -0.020 RESID 58 (W): CB 31.400 31.400 30.009 1.391 RESID 59 (E): N 125.300 125.300 127.521 -2.221 RESID 59 (E): HA 4.110 4.110 4.142 -0.032 RESID 59 (E): C 174.200 174.200 175.190 -0.990 RESID 59 (E): CA 55.000 55.000 55.576 -0.576 RESID 59 (E): CB 31.600 31.600 30.738 0.862 RESID 60 (K): N 122.700 122.700 120.786 1.914 RESID 60 (K): HA 3.710 3.710 3.629 0.081 RESID 60 (K): C 176.000 176.000 176.226 -0.226 RESID 60 (K): CA 56.700 56.700 55.335 1.365 RESID 60 (K): CB 32.800 32.800 32.213 0.587 N HA C CA CB H RESID 3 (M): -0.165 0.334 ----- -0.744 -1.601 ----- RESID 4 (P): ----- -0.046 1.081 0.019 0.189 ----- RESID 5 (T): 1.047 -0.037 1.344 1.221 -0.559 ----- RESID 6 (S): -3.310 -0.045 -0.886 0.276 1.060 ----- RESID 7 (E): -4.859 0.185 -0.002 -1.538 0.554 ----- RESID 8 (E): 1.955 -0.230 1.142 1.733 1.379 ----- RESID 9 (D): 2.228 0.564 0.397 -0.960 2.194 ----- RESID 10 (L): 3.521 -0.043 -1.623 0.092 1.573 ----- RESID 11 (C): -0.584 -0.156 ----- -0.120 5.043 ----- RESID 12 (P): ----- 0.142 -1.475 -2.010 -0.107 ----- RESID 13 (I): 5.014 0.111 -0.470 -1.052 -2.304 ----- RESID 14 (C): -0.516 0.189 -0.765 -2.529 3.961 ----- RESID 15 (Y): 4.925 0.064 -0.890 -0.423 0.177 ----- RESID 16 (A): -0.982 0.358 -1.420 -0.869 1.116 ----- RESID 17 (H): 0.031 0.190 ----- 0.194 0.885 ----- RESID 18 (P): ----- 0.164 0.513 -0.058 -0.800 ----- RESID 19 (I): 1.447 -0.782 0.650 2.344 -0.779 ----- RESID 20 (S): -1.022 0.122 -0.698 0.192 -1.269 ----- RESID 21 (A): 5.288 0.181 -0.333 -0.306 0.466 ----- RESID 22 (V): -2.943 0.424 0.168 -0.249 0.161 ----- RESID 23 (F): 0.330 0.157 0.767 -2.058 1.264 ----- RESID 24 (Q): -3.361 0.527 ----- -2.380 -0.343 ----- RESID 25 (P): ----- 0.272 2.948 1.418 4.261 ----- RESID 26 (C): 2.674 0.084 0.493 1.982 3.536 ----- RESID 27 (G): 3.097 ----- 0.899 1.047 ----- ----- RESID 28 (H): 0.618 -0.044 -2.854 3.736 0.874 ----- RESID 29 (K): -9.531 0.246 0.254 0.709 1.242 ----- RESID 30 (S): -5.394 0.264 1.776 1.987 2.051 ----- RESID 31 (C): 1.820 0.580 0.911 0.846 3.006 ----- RESID 32 (K): -3.028 -0.208 -1.030 -0.671 0.147 ----- RESID 33 (A): 1.073 -0.060 1.919 1.161 0.245 ----- RESID 34 (C): 2.641 -0.296 2.327 2.816 3.017 ----- RESID 35 (I): -2.417 0.462 -1.218 -3.272 -1.798 ----- RESID 36 (N): 4.899 0.007 0.692 0.003 -0.894 ----- RESID 37 (Q): -0.532 0.041 1.649 0.285 -0.363 ----- RESID 38 (H): 3.041 -0.024 1.131 1.884 2.201 ----- RESID 39 (L): -3.287 0.565 -0.789 -1.855 -0.645 ----- RESID 40 (M): 1.246 0.051 0.789 0.239 0.100 ----- RESID 41 (N): -7.340 0.382 -2.129 -1.162 1.343 ----- RESID 42 (N): 1.802 0.059 -0.459 0.002 0.741 ----- RESID 43 (K): -6.343 0.219 0.172 -0.681 3.130 ----- RESID 44 (D): 0.664 -0.188 -1.214 -0.390 -0.966 ----- RESID 45 (C): -0.131 -0.889 1.898 2.654 6.780 ----- RESID 46 (F): 6.552 0.404 0.280 -2.605 3.124 ----- RESID 47 (F): 1.248 0.093 0.091 -0.595 0.114 ----- RESID 48 (C): 5.101 0.254 0.939 0.747 2.956 ----- RESID 49 (K): -1.510 0.028 -0.867 1.071 -0.957 ----- RESID 50 (T): 2.014 0.123 0.016 0.253 -0.675 ----- RESID 51 (T): 2.630 -0.135 -0.581 2.171 -0.254 ----- RESID 52 (I): -0.112 0.313 0.086 0.081 3.137 ----- RESID 53 (V): -1.332 0.067 0.388 -0.424 0.097 ----- RESID 54 (S): 0.156 0.025 -1.217 -0.312 -0.503 ----- RESID 55 (V): -2.610 -0.137 -0.461 0.225 1.331 ----- RESID 56 (E): -1.511 0.201 0.256 0.120 0.165 ----- RESID 57 (D): -2.301 -0.041 -0.260 0.286 1.062 ----- RESID 58 (W): -4.062 0.139 -1.091 -0.020 1.391 ----- RESID 59 (E): -2.221 -0.032 -0.990 -0.576 0.862 ----- RESID 60 (K): 1.914 0.081 -0.226 1.365 0.587 ----- DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 54 Average Difference: 0.045 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 59 Average Difference: -0.089 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 55 Average Difference: -0.053 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 59 Average Difference: -0.076 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.980 ppm Count: 58 Average Difference: -0.923 +/- 1.767 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm