For BMRB entry 19610: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.563 -0.091 RESID 2 (S): C 174.628 174.628 173.944 0.684 RESID 2 (S): CA 58.397 58.397 58.489 -0.092 RESID 2 (S): CB 63.896 63.896 62.938 0.958 RESID 3 (M): N 122.147 122.147 124.348 -2.201 RESID 3 (M): HA 4.490 4.490 4.604 -0.114 RESID 3 (M): C 175.934 175.934 175.135 0.799 RESID 3 (M): CA 55.552 55.552 55.420 0.132 RESID 3 (M): CB 32.645 32.645 34.526 -1.881 RESID 3 (M): H 8.627 8.627 7.985 0.642 RESID 4 (N): N 119.930 119.930 122.485 -2.555 RESID 4 (N): HA 4.654 4.654 4.950 -0.296 RESID 4 (N): C 174.695 174.695 174.510 0.185 RESID 4 (N): CA 53.237 53.237 53.548 -0.311 RESID 4 (N): CB 38.768 38.768 40.090 -1.322 RESID 4 (N): H 8.497 8.497 8.560 -0.063 RESID 5 (Q): N 121.523 121.523 125.025 -3.502 RESID 5 (Q): HA 4.593 4.593 4.544 0.049 RESID 5 (Q): C 173.849 173.849 174.599 -0.750 RESID 5 (Q): CA 53.724 53.724 54.200 -0.476 RESID 5 (Q): CB 28.914 28.914 28.754 0.160 RESID 5 (Q): H 8.322 8.322 8.505 -0.183 RESID 6 (P): HA 4.378 4.378 4.432 -0.054 RESID 6 (P): C 176.816 176.816 176.339 0.477 RESID 6 (P): CA 63.157 63.157 62.500 0.657 RESID 6 (P): CB 32.086 32.086 32.191 -0.105 RESID 7 (Q): N 121.005 121.005 118.142 2.863 RESID 7 (Q): HA 4.245 4.245 4.300 -0.055 RESID 7 (Q): C 175.941 175.941 175.708 0.233 RESID 7 (Q): CA 55.785 55.785 55.310 0.474 RESID 7 (Q): CB 29.495 29.495 29.320 0.175 RESID 7 (Q): H 8.576 8.576 8.198 0.378 RESID 8 (R): N 122.928 122.928 120.892 2.036 RESID 8 (R): HA 4.287 4.287 4.232 0.055 RESID 8 (R): C 176.061 176.061 175.757 0.304 RESID 8 (R): CA 55.996 55.996 56.481 -0.485 RESID 8 (R): CB 30.816 30.816 29.878 0.938 RESID 8 (R): H 8.449 8.449 8.524 -0.075 RESID 9 (M): N 122.430 122.430 123.187 -0.757 RESID 9 (M): HA 4.450 4.450 4.526 -0.076 RESID 9 (M): C 175.469 175.469 176.405 -0.936 RESID 9 (M): CA 54.941 54.941 55.169 -0.228 RESID 9 (M): CB 33.058 33.058 33.548 -0.490 RESID 9 (M): H 8.471 8.471 8.311 0.160 RESID 10 (A): N 127.153 127.153 125.361 1.792 RESID 10 (A): HA 4.541 4.541 4.446 0.095 RESID 10 (A): C 175.353 175.353 176.215 -0.862 RESID 10 (A): CA 50.487 50.487 51.028 -0.541 RESID 10 (A): CB 18.031 18.031 18.296 -0.265 RESID 10 (A): H 8.398 8.398 8.333 0.065 RESID 11 (P): HA 4.438 4.438 4.374 0.064 RESID 11 (P): C 176.896 176.896 176.850 0.046 RESID 11 (P): CA 62.855 62.855 64.211 -1.356 RESID 11 (P): CB 32.021 32.021 32.261 -0.240 RESID 12 (V): N 120.652 120.652 115.811 4.841 RESID 12 (V): HA 4.090 4.090 4.174 -0.084 RESID 12 (V): C 176.825 176.825 175.359 1.466 RESID 12 (V): CA 62.403 62.403 61.510 0.893 RESID 12 (V): CB 32.901 32.901 33.810 -0.909 RESID 12 (V): H 8.373 8.373 7.565 0.808 RESID 13 (G): N 112.483 112.483 115.355 -2.872 RESID 13 (G): C 174.515 174.515 174.871 -0.356 RESID 13 (G): CA 45.328 45.328 45.612 -0.284 RESID 13 (G): H 8.605 8.605 8.482 0.123 RESID 14 (T): N 113.531 113.531 117.305 -3.774 RESID 14 (T): HA 4.309 4.309 4.407 -0.098 RESID 14 (T): C 174.742 174.742 175.314 -0.572 RESID 14 (T): CA 62.130 62.130 63.940 -1.810 RESID 14 (T): CB 69.981 69.981 68.532 1.448 RESID 14 (T): H 8.164 8.164 8.335 -0.171 RESID 15 (D): N 122.439 122.439 121.046 1.393 RESID 15 (D): HA 4.510 4.510 4.403 0.107 RESID 15 (D): C 177.216 177.216 178.296 -1.080 RESID 15 (D): CA 55.262 55.262 57.643 -2.381 RESID 15 (D): CB 40.693 40.693 40.743 -0.050 RESID 15 (D): H 8.537 8.537 8.602 -0.065 RESID 16 (K): N 122.807 122.807 118.259 4.548 RESID 16 (K): HA 4.118 4.118 4.032 0.086 RESID 16 (K): C 177.430 177.430 179.215 -1.785 RESID 16 (K): CA 57.893 57.893 58.880 -0.987 RESID 16 (K): CB 32.539 32.539 31.878 0.661 RESID 16 (K): H 8.288 8.288 7.498 0.790 RESID 17 (E): N 119.492 119.492 119.438 0.054 RESID 17 (E): HA 4.112 4.112 4.074 0.038 RESID 17 (E): C 178.007 178.007 179.118 -1.111 RESID 17 (E): CA 58.252 58.252 59.322 -1.070 RESID 17 (E): CB 29.647 29.647 29.614 0.033 RESID 17 (E): H 8.221 8.221 7.568 0.653 RESID 18 (L): N 119.493 119.493 117.048 2.445 RESID 18 (L): HA 4.147 4.147 4.260 -0.113 RESID 18 (L): C 178.359 178.359 179.123 -0.764 RESID 18 (L): CA 56.422 56.422 57.700 -1.278 RESID 18 (L): CB 41.760 41.760 41.280 0.480 RESID 18 (L): H 7.998 7.998 7.898 0.100 RESID 19 (S): N 114.728 114.728 115.360 -0.632 RESID 19 (S): HA 4.113 4.113 4.206 -0.093 RESID 19 (S): C 175.912 175.912 176.670 -0.758 RESID 19 (S): CA 60.881 60.881 61.609 -0.728 RESID 19 (S): CB 63.043 63.043 62.706 0.336 RESID 19 (S): H 8.068 8.068 7.946 0.122 RESID 20 (D): N 121.206 121.206 122.359 -1.153 RESID 20 (D): HA 4.448 4.448 4.233 0.215 RESID 20 (D): C 177.598 177.598 178.273 -0.675 RESID 20 (D): CA 55.995 55.995 57.498 -1.503 RESID 20 (D): CB 40.539 40.539 41.015 -0.476 RESID 20 (D): H 8.301 8.301 8.094 0.207 RESID 21 (L): N 119.944 119.944 118.669 1.275 RESID 21 (L): HA 4.142 4.142 4.570 -0.428 RESID 21 (L): C 177.822 177.822 178.690 -0.868 RESID 21 (L): CA 56.439 56.439 55.432 1.007 RESID 21 (L): CB 42.252 42.252 41.169 1.083 RESID 21 (L): H 7.807 7.807 8.213 -0.406 RESID 22 (L): N 119.558 119.558 121.941 -2.383 RESID 22 (L): HA 4.076 4.076 4.071 0.005 RESID 22 (L): C 177.131 177.131 178.185 -1.054 RESID 22 (L): CA 56.055 56.055 57.812 -1.757 RESID 22 (L): CB 41.844 41.844 41.657 0.187 RESID 22 (L): H 7.878 7.878 7.713 0.165 RESID 23 (D): N 119.509 119.509 119.965 -0.456 RESID 23 (D): HA 4.464 4.464 4.260 0.204 RESID 23 (D): C 177.379 177.379 178.528 -1.149 RESID 23 (D): CA 54.927 54.927 57.501 -2.574 RESID 23 (D): CB 40.739 40.739 40.601 0.138 RESID 23 (D): H 7.990 7.990 7.788 0.202 RESID 24 (F): N 121.219 121.219 116.601 4.618 RESID 24 (F): HA 4.466 4.466 4.325 0.141 RESID 24 (F): C 176.875 176.875 177.870 -0.995 RESID 24 (F): CA 59.229 59.229 59.645 -0.416 RESID 24 (F): CB 39.007 39.007 38.193 0.814 RESID 24 (F): H 8.204 8.204 7.850 0.354 RESID 25 (S): N 115.500 115.500 116.158 -0.658 RESID 25 (S): HA 4.108 4.108 4.710 -0.602 RESID 25 (S): C 175.386 175.386 176.200 -0.814 RESID 25 (S): CA 60.758 60.758 61.580 -0.822 RESID 25 (S): CB 62.998 62.998 63.294 -0.296 RESID 25 (S): H 8.326 8.326 7.790 0.536 RESID 26 (M): N 119.723 119.723 118.208 1.515 RESID 26 (M): HA 4.363 4.363 4.501 -0.138 RESID 26 (M): C 176.450 176.450 177.613 -1.163 RESID 26 (M): CA 55.949 55.949 57.071 -1.122 RESID 26 (M): CB 31.868 31.868 32.445 -0.577 RESID 26 (M): H 7.889 7.889 7.901 -0.012 RESID 27 (M): N 117.872 117.872 119.062 -1.190 RESID 27 (M): HA 4.186 4.186 4.271 -0.085 RESID 27 (M): C 175.341 175.341 176.681 -1.340 RESID 27 (M): CA 56.102 56.102 57.178 -1.076 RESID 27 (M): CB 33.161 33.161 33.477 -0.316 RESID 27 (M): H 7.656 7.656 7.416 0.240 RESID 28 (F): N 118.702 118.702 119.455 -0.753 RESID 28 (F): HA 4.804 4.804 4.416 0.388 RESID 28 (F): C 173.132 173.132 175.048 -1.916 RESID 28 (F): CA 54.795 54.795 57.351 -2.556 RESID 28 (F): CB 38.729 38.729 38.476 0.253 RESID 28 (F): H 7.682 7.682 7.732 -0.050 RESID 29 (P): HA 4.461 4.461 4.424 0.037 RESID 29 (P): C 176.360 176.360 176.347 0.013 RESID 29 (P): CA 62.820 62.820 63.375 -0.555 RESID 29 (P): CB 31.581 31.581 31.799 -0.218 RESID 30 (L): N 123.391 123.391 121.020 2.371 RESID 30 (L): HA 4.539 4.539 4.537 0.002 RESID 30 (L): C 175.365 175.365 176.480 -1.115 RESID 30 (L): CA 52.911 52.911 53.825 -0.914 RESID 30 (L): CB 41.673 41.673 41.939 -0.266 RESID 30 (L): H 8.284 8.284 7.751 0.533 RESID 31 (P): HA 4.438 4.438 4.523 -0.085 RESID 31 (P): C 176.688 176.688 175.609 1.079 RESID 31 (P): CA 62.880 62.880 62.181 0.699 RESID 31 (P): CB 32.043 32.043 30.051 1.992 RESID 32 (V): N 120.844 120.844 124.497 -3.653 RESID 32 (V): HA 4.140 4.140 3.857 0.283 RESID 32 (V): C 176.579 176.579 176.442 0.137 RESID 32 (V): CA 62.241 62.241 62.733 -0.492 RESID 32 (V): CB 32.809 32.809 30.339 2.470 RESID 32 (V): H 8.344 8.344 7.846 0.498 RESID 33 (T): N 118.041 118.041 120.411 -2.370 RESID 33 (T): HA 4.373 4.373 4.401 -0.028 RESID 33 (T): C 174.172 174.172 174.642 -0.470 RESID 33 (T): CA 61.407 61.407 62.159 -0.752 RESID 33 (T): CB 69.891 69.891 67.811 2.080 RESID 33 (T): H 8.326 8.326 8.330 -0.004 RESID 34 (N): N 121.367 121.367 123.132 -1.765 RESID 34 (N): HA 4.709 4.709 4.868 -0.159 RESID 34 (N): C 175.639 175.639 175.069 0.570 RESID 34 (N): CA 53.218 53.218 52.681 0.537 RESID 34 (N): CB 38.957 38.957 39.017 -0.060 RESID 34 (N): H 8.526 8.526 7.938 0.588 RESID 35 (G): N 109.437 109.437 109.641 -0.204 RESID 35 (G): C 174.112 174.112 175.298 -1.186 RESID 35 (G): CA 45.370 45.370 45.627 -0.257 RESID 35 (G): H 8.449 8.449 8.458 -0.009 RESID 36 (K): N 120.614 120.614 121.567 -0.953 RESID 36 (K): HA 4.303 4.303 4.417 -0.114 RESID 36 (K): C 177.182 177.182 176.594 0.588 RESID 36 (K): CA 56.300 56.300 54.856 1.444 RESID 36 (K): CB 32.895 32.895 30.469 2.426 RESID 36 (K): H 8.261 8.261 8.086 0.175 RESID 37 (G): N 110.011 110.011 110.833 -0.822 RESID 37 (G): C 173.463 173.463 174.072 -0.609 RESID 37 (G): CA 45.122 45.122 45.128 -0.006 RESID 37 (G): H 8.484 8.484 8.081 0.403 RESID 38 (R): N 121.698 121.698 121.699 -0.001 RESID 38 (R): HA 4.619 4.619 4.068 0.551 RESID 38 (R): C 173.448 173.448 174.055 -0.607 RESID 38 (R): CA 53.702 53.702 55.663 -1.961 RESID 38 (R): CB 30.121 30.121 28.960 1.161 RESID 38 (R): H 8.105 8.105 8.065 0.040 N HA C CA CB H RESID 3 (M): -2.201 -0.114 0.799 0.132 -1.881 0.642 RESID 4 (N): -2.555 -0.296 0.185 -0.311 -1.322 -0.063 RESID 5 (Q): -3.502 0.049 -0.750 -0.476 0.160 -0.183 RESID 6 (P): ----- -0.054 0.477 0.657 -0.105 ----- RESID 7 (Q): 2.863 -0.055 0.233 0.474 0.175 0.378 RESID 8 (R): 2.036 0.055 0.304 -0.485 0.938 -0.075 RESID 9 (M): -0.757 -0.076 -0.936 -0.228 -0.490 0.160 RESID 10 (A): 1.792 0.095 -0.862 -0.541 -0.265 0.065 RESID 11 (P): ----- 0.064 0.046 -1.356 -0.240 ----- RESID 12 (V): 4.841 -0.084 1.466 0.893 -0.909 0.808 RESID 13 (G): -2.872 ----- -0.356 -0.284 ----- 0.123 RESID 14 (T): -3.774 -0.098 -0.572 -1.810 1.448 -0.171 RESID 15 (D): 1.393 0.107 -1.080 -2.381 -0.050 -0.065 RESID 16 (K): 4.548 0.086 -1.785 -0.987 0.661 0.790 RESID 17 (E): 0.054 0.038 -1.111 -1.070 0.033 0.653 RESID 18 (L): 2.445 -0.113 -0.764 -1.278 0.480 0.100 RESID 19 (S): -0.632 -0.093 -0.758 -0.728 0.336 0.122 RESID 20 (D): -1.153 0.215 -0.675 -1.503 -0.476 0.207 RESID 21 (L): 1.275 -0.428 -0.868 1.007 1.083 -0.406 RESID 22 (L): -2.383 0.005 -1.054 -1.757 0.187 0.165 RESID 23 (D): -0.456 0.204 -1.149 -2.574 0.138 0.202 RESID 24 (F): 4.618 0.141 -0.995 -0.416 0.814 0.354 RESID 25 (S): -0.658 -0.602 -0.814 -0.822 -0.296 0.536 RESID 26 (M): 1.515 -0.138 -1.163 -1.122 -0.577 -0.012 RESID 27 (M): -1.190 -0.085 -1.340 -1.076 -0.316 0.240 RESID 28 (F): -0.753 0.388 -1.916 -2.556 0.253 -0.050 RESID 29 (P): ----- 0.037 0.013 -0.555 -0.218 ----- RESID 30 (L): 2.371 0.002 -1.115 -0.914 -0.266 0.533 RESID 31 (P): ----- -0.085 1.079 0.699 1.992 ----- RESID 32 (V): -3.653 0.283 0.137 -0.492 2.470 0.498 RESID 33 (T): -2.370 -0.028 -0.470 -0.752 2.080 -0.004 RESID 34 (N): -1.765 -0.159 0.570 0.537 -0.060 0.588 RESID 35 (G): -0.204 ----- -1.186 -0.257 ----- -0.009 RESID 36 (K): -0.953 -0.114 0.588 1.444 2.426 0.175 RESID 37 (G): -0.822 ----- -0.609 -0.006 ----- 0.403 RESID 38 (R): -0.001 0.551 -0.607 -1.961 1.161 0.040 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 32 Average Difference: 0.091 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 37 Average Difference: -0.002 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 37 Average Difference: 0.442 +/- 0.806 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 37 Average Difference: 0.620 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 34 Average Difference: -0.304 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 32 Average Difference: -0.211 +/- 0.301 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.404 0.068 RESID 2 (S): C 174.628 174.628 175.575 -0.947 RESID 2 (S): CA 58.397 58.397 58.838 -0.441 RESID 2 (S): CB 63.896 63.896 63.376 0.520 RESID 3 (M): N 122.147 122.147 117.835 4.312 RESID 3 (M): HA 4.490 4.490 4.175 0.315 RESID 3 (M): C 175.934 175.934 175.356 0.578 RESID 3 (M): CA 55.552 55.552 55.878 -0.326 RESID 3 (M): CB 32.645 32.645 32.511 0.134 RESID 3 (M): H 8.627 8.627 7.895 0.732 RESID 4 (N): N 119.930 119.930 118.182 1.748 RESID 4 (N): HA 4.654 4.654 4.928 -0.274 RESID 4 (N): C 174.695 174.695 173.726 0.969 RESID 4 (N): CA 53.237 53.237 52.576 0.661 RESID 4 (N): CB 38.768 38.768 39.982 -1.214 RESID 4 (N): H 8.497 8.497 8.295 0.202 RESID 5 (Q): N 121.523 121.523 122.286 -0.763 RESID 5 (Q): HA 4.593 4.593 4.477 0.116 RESID 5 (Q): C 173.849 173.849 174.521 -0.672 RESID 5 (Q): CA 53.724 53.724 54.767 -1.043 RESID 5 (Q): CB 28.914 28.914 28.679 0.235 RESID 5 (Q): H 8.322 8.322 8.486 -0.164 RESID 6 (P): HA 4.378 4.378 4.378 -0.000 RESID 6 (P): C 176.816 176.816 176.562 0.254 RESID 6 (P): CA 63.157 63.157 62.538 0.619 RESID 6 (P): CB 32.086 32.086 32.220 -0.134 RESID 7 (Q): N 121.005 121.005 118.593 2.412 RESID 7 (Q): HA 4.245 4.245 4.197 0.048 RESID 7 (Q): C 175.941 175.941 176.079 -0.138 RESID 7 (Q): CA 55.785 55.785 55.706 0.079 RESID 7 (Q): CB 29.495 29.495 29.183 0.312 RESID 7 (Q): H 8.576 8.576 8.303 0.273 RESID 8 (R): N 122.928 122.928 120.761 2.167 RESID 8 (R): HA 4.287 4.287 4.174 0.113 RESID 8 (R): C 176.061 176.061 176.337 -0.276 RESID 8 (R): CA 55.996 55.996 56.554 -0.558 RESID 8 (R): CB 30.816 30.816 30.037 0.779 RESID 8 (R): H 8.449 8.449 8.462 -0.013 RESID 9 (M): N 122.430 122.430 123.283 -0.853 RESID 9 (M): HA 4.450 4.450 4.515 -0.065 RESID 9 (M): C 175.469 175.469 176.730 -1.261 RESID 9 (M): CA 54.941 54.941 55.150 -0.209 RESID 9 (M): CB 33.058 33.058 32.774 0.284 RESID 9 (M): H 8.471 8.471 8.289 0.182 RESID 10 (A): N 127.153 127.153 128.082 -0.929 RESID 10 (A): HA 4.541 4.541 4.587 -0.046 RESID 10 (A): C 175.353 175.353 176.639 -1.286 RESID 10 (A): CA 50.487 50.487 50.514 -0.027 RESID 10 (A): CB 18.031 18.031 18.956 -0.925 RESID 10 (A): H 8.398 8.398 8.250 0.148 RESID 11 (P): HA 4.438 4.438 4.454 -0.016 RESID 11 (P): C 176.896 176.896 176.417 0.479 RESID 11 (P): CA 62.855 62.855 64.154 -1.299 RESID 11 (P): CB 32.021 32.021 32.219 -0.199 RESID 12 (V): N 120.652 120.652 117.317 3.335 RESID 12 (V): HA 4.090 4.090 4.203 -0.113 RESID 12 (V): C 176.825 176.825 174.847 1.978 RESID 12 (V): CA 62.403 62.403 62.091 0.312 RESID 12 (V): CB 32.901 32.901 34.525 -1.624 RESID 12 (V): H 8.373 8.373 7.642 0.731 RESID 13 (G): N 112.483 112.483 111.112 1.371 RESID 13 (G): C 174.515 174.515 175.107 -0.592 RESID 13 (G): CA 45.328 45.328 45.489 -0.161 RESID 13 (G): H 8.605 8.605 8.513 0.092 RESID 14 (T): N 113.531 113.531 116.765 -3.234 RESID 14 (T): HA 4.309 4.309 4.415 -0.106 RESID 14 (T): C 174.742 174.742 175.314 -0.572 RESID 14 (T): CA 62.130 62.130 63.300 -1.170 RESID 14 (T): CB 69.981 69.981 68.976 1.005 RESID 14 (T): H 8.164 8.164 8.104 0.060 RESID 15 (D): N 122.439 122.439 120.660 1.779 RESID 15 (D): HA 4.510 4.510 4.436 0.074 RESID 15 (D): C 177.216 177.216 178.329 -1.113 RESID 15 (D): CA 55.262 55.262 57.399 -2.137 RESID 15 (D): CB 40.693 40.693 40.731 -0.038 RESID 15 (D): H 8.537 8.537 8.683 -0.146 RESID 16 (K): N 122.807 122.807 118.092 4.715 RESID 16 (K): HA 4.118 4.118 4.154 -0.036 RESID 16 (K): C 177.430 177.430 179.159 -1.729 RESID 16 (K): CA 57.893 57.893 58.400 -0.507 RESID 16 (K): CB 32.539 32.539 32.043 0.496 RESID 16 (K): H 8.288 8.288 7.447 0.841 RESID 17 (E): N 119.492 119.492 120.038 -0.546 RESID 17 (E): HA 4.112 4.112 4.116 -0.004 RESID 17 (E): C 178.007 178.007 179.048 -1.041 RESID 17 (E): CA 58.252 58.252 59.359 -1.107 RESID 17 (E): CB 29.647 29.647 29.722 -0.075 RESID 17 (E): H 8.221 8.221 7.539 0.682 RESID 18 (L): N 119.493 119.493 116.712 2.781 RESID 18 (L): HA 4.147 4.147 4.192 -0.046 RESID 18 (L): C 178.359 178.359 178.958 -0.599 RESID 18 (L): CA 56.422 56.422 57.763 -1.341 RESID 18 (L): CB 41.760 41.760 41.065 0.695 RESID 18 (L): H 7.998 7.998 8.106 -0.108 RESID 19 (S): N 114.728 114.728 115.248 -0.520 RESID 19 (S): HA 4.113 4.113 4.124 -0.011 RESID 19 (S): C 175.912 175.912 176.613 -0.701 RESID 19 (S): CA 60.881 60.881 61.831 -0.951 RESID 19 (S): CB 63.043 63.043 62.828 0.215 RESID 19 (S): H 8.068 8.068 8.006 0.062 RESID 20 (D): N 121.206 121.206 121.507 -0.301 RESID 20 (D): HA 4.448 4.448 4.434 0.014 RESID 20 (D): C 177.598 177.598 178.314 -0.716 RESID 20 (D): CA 55.995 55.995 56.546 -0.551 RESID 20 (D): CB 40.539 40.539 41.063 -0.524 RESID 20 (D): H 8.301 8.301 7.716 0.585 RESID 21 (L): N 119.944 119.944 119.372 0.572 RESID 21 (L): HA 4.142 4.142 4.566 -0.424 RESID 21 (L): C 177.822 177.822 177.970 -0.148 RESID 21 (L): CA 56.439 56.439 56.285 0.154 RESID 21 (L): CB 42.252 42.252 41.677 0.575 RESID 21 (L): H 7.807 7.807 8.045 -0.238 RESID 22 (L): N 119.558 119.558 121.415 -1.857 RESID 22 (L): HA 4.076 4.076 4.099 -0.023 RESID 22 (L): C 177.131 177.131 178.413 -1.282 RESID 22 (L): CA 56.055 56.055 57.529 -1.474 RESID 22 (L): CB 41.844 41.844 41.526 0.318 RESID 22 (L): H 7.878 7.878 7.793 0.085 RESID 23 (D): N 119.509 119.509 119.860 -0.351 RESID 23 (D): HA 4.464 4.464 4.220 0.244 RESID 23 (D): C 177.379 177.379 178.326 -0.947 RESID 23 (D): CA 54.927 54.927 57.571 -2.644 RESID 23 (D): CB 40.739 40.739 40.507 0.232 RESID 23 (D): H 7.990 7.990 7.640 0.350 RESID 24 (F): N 121.219 121.219 117.431 3.788 RESID 24 (F): HA 4.466 4.466 4.187 0.279 RESID 24 (F): C 176.875 176.875 177.705 -0.830 RESID 24 (F): CA 59.229 59.229 60.483 -1.254 RESID 24 (F): CB 39.007 39.007 38.232 0.775 RESID 24 (F): H 8.204 8.204 7.295 0.909 RESID 25 (S): N 115.500 115.500 116.162 -0.662 RESID 25 (S): HA 4.108 4.108 4.531 -0.423 RESID 25 (S): C 175.386 175.386 175.919 -0.533 RESID 25 (S): CA 60.758 60.758 61.412 -0.654 RESID 25 (S): CB 62.998 62.998 63.022 -0.024 RESID 25 (S): H 8.326 8.326 7.999 0.327 RESID 26 (M): N 119.723 119.723 116.897 2.826 RESID 26 (M): HA 4.363 4.363 4.428 -0.065 RESID 26 (M): C 176.450 176.450 177.801 -1.351 RESID 26 (M): CA 55.949 55.949 56.878 -0.929 RESID 26 (M): CB 31.868 31.868 32.550 -0.682 RESID 26 (M): H 7.889 7.889 7.719 0.170 RESID 27 (M): N 117.872 117.872 118.779 -0.907 RESID 27 (M): HA 4.186 4.186 4.247 -0.061 RESID 27 (M): C 175.341 175.341 176.819 -1.478 RESID 27 (M): CA 56.102 56.102 57.654 -1.552 RESID 27 (M): CB 33.161 33.161 33.163 -0.002 RESID 27 (M): H 7.656 7.656 7.527 0.129 RESID 28 (F): N 118.702 118.702 119.181 -0.479 RESID 28 (F): HA 4.804 4.804 4.417 0.387 RESID 28 (F): C 173.132 173.132 174.694 -1.562 RESID 28 (F): CA 54.795 54.795 57.127 -2.332 RESID 28 (F): CB 38.729 38.729 38.421 0.308 RESID 28 (F): H 7.682 7.682 7.689 -0.007 RESID 29 (P): HA 4.461 4.461 4.545 -0.084 RESID 29 (P): C 176.360 176.360 175.968 0.392 RESID 29 (P): CA 62.820 62.820 63.221 -0.401 RESID 29 (P): CB 31.581 31.581 31.667 -0.086 RESID 30 (L): N 123.391 123.391 122.594 0.797 RESID 30 (L): HA 4.539 4.539 4.633 -0.094 RESID 30 (L): C 175.365 175.365 176.194 -0.829 RESID 30 (L): CA 52.911 52.911 52.871 0.040 RESID 30 (L): CB 41.673 41.673 41.827 -0.154 RESID 30 (L): H 8.284 8.284 7.641 0.643 RESID 31 (P): HA 4.438 4.438 4.508 -0.070 RESID 31 (P): C 176.688 176.688 175.826 0.862 RESID 31 (P): CA 62.880 62.880 62.538 0.343 RESID 31 (P): CB 32.043 32.043 30.112 1.931 RESID 32 (V): N 120.844 120.844 126.065 -5.221 RESID 32 (V): HA 4.140 4.140 4.004 0.136 RESID 32 (V): C 176.579 176.579 175.296 1.283 RESID 32 (V): CA 62.241 62.241 62.747 -0.506 RESID 32 (V): CB 32.809 32.809 30.366 2.443 RESID 32 (V): H 8.344 8.344 7.914 0.430 RESID 33 (T): N 118.041 118.041 119.964 -1.923 RESID 33 (T): HA 4.373 4.373 4.648 -0.275 RESID 33 (T): C 174.172 174.172 174.264 -0.092 RESID 33 (T): CA 61.407 61.407 61.161 0.246 RESID 33 (T): CB 69.891 69.891 70.052 -0.161 RESID 33 (T): H 8.326 8.326 7.882 0.444 RESID 34 (N): N 121.367 121.367 122.588 -1.221 RESID 34 (N): HA 4.709 4.709 4.703 0.006 RESID 34 (N): C 175.639 175.639 175.211 0.428 RESID 34 (N): CA 53.218 53.218 53.817 -0.599 RESID 34 (N): CB 38.957 38.957 38.837 0.120 RESID 34 (N): H 8.526 8.526 8.892 -0.366 RESID 35 (G): N 109.437 109.437 110.029 -0.592 RESID 35 (G): C 174.112 174.112 174.384 -0.272 RESID 35 (G): CA 45.370 45.370 44.857 0.513 RESID 35 (G): H 8.449 8.449 8.488 -0.039 RESID 36 (K): N 120.614 120.614 120.790 -0.176 RESID 36 (K): HA 4.303 4.303 4.280 0.023 RESID 36 (K): C 177.182 177.182 176.294 0.888 RESID 36 (K): CA 56.300 56.300 56.130 0.170 RESID 36 (K): CB 32.895 32.895 31.165 1.730 RESID 36 (K): H 8.261 8.261 8.221 0.040 RESID 37 (G): N 110.011 110.011 114.520 -4.509 RESID 37 (G): C 173.463 173.463 174.044 -0.581 RESID 37 (G): CA 45.122 45.122 44.950 0.172 RESID 37 (G): H 8.484 8.484 8.438 0.046 RESID 38 (R): N 121.698 121.698 121.944 -0.246 RESID 38 (R): HA 4.619 4.619 4.650 -0.031 RESID 38 (R): C 173.448 173.448 174.592 -1.144 RESID 38 (R): CA 53.702 53.702 54.892 -1.190 RESID 38 (R): CB 30.121 30.121 31.216 -1.095 RESID 38 (R): H 8.105 8.105 8.528 -0.423 N HA C CA CB H RESID 3 (M): 4.312 0.315 0.578 -0.326 0.134 0.732 RESID 4 (N): 1.748 -0.274 0.969 0.661 -1.214 0.202 RESID 5 (Q): -0.763 0.116 -0.672 -1.043 0.235 -0.164 RESID 6 (P): ----- -0.000 0.254 0.619 -0.134 ----- RESID 7 (Q): 2.412 0.048 -0.138 0.079 0.312 0.273 RESID 8 (R): 2.167 0.113 -0.276 -0.558 0.779 -0.013 RESID 9 (M): -0.853 -0.065 -1.261 -0.209 0.284 0.182 RESID 10 (A): -0.929 -0.046 -1.286 -0.027 -0.925 0.148 RESID 11 (P): ----- -0.016 0.479 -1.299 -0.199 ----- RESID 12 (V): 3.335 -0.113 1.978 0.312 -1.624 0.731 RESID 13 (G): 1.371 ----- -0.592 -0.161 ----- 0.092 RESID 14 (T): -3.234 -0.106 -0.572 -1.170 1.005 0.060 RESID 15 (D): 1.779 0.074 -1.113 -2.137 -0.038 -0.146 RESID 16 (K): 4.715 -0.036 -1.729 -0.507 0.496 0.841 RESID 17 (E): -0.546 -0.004 -1.041 -1.107 -0.075 0.682 RESID 18 (L): 2.781 -0.046 -0.599 -1.341 0.695 -0.108 RESID 19 (S): -0.520 -0.011 -0.701 -0.951 0.215 0.062 RESID 20 (D): -0.301 0.014 -0.716 -0.551 -0.524 0.585 RESID 21 (L): 0.572 -0.424 -0.148 0.154 0.575 -0.238 RESID 22 (L): -1.857 -0.023 -1.282 -1.474 0.318 0.085 RESID 23 (D): -0.351 0.244 -0.947 -2.644 0.232 0.350 RESID 24 (F): 3.788 0.279 -0.830 -1.254 0.775 0.909 RESID 25 (S): -0.662 -0.423 -0.533 -0.654 -0.024 0.327 RESID 26 (M): 2.826 -0.065 -1.351 -0.929 -0.682 0.170 RESID 27 (M): -0.907 -0.061 -1.478 -1.552 -0.002 0.129 RESID 28 (F): -0.479 0.387 -1.562 -2.332 0.308 -0.007 RESID 29 (P): ----- -0.084 0.392 -0.401 -0.086 ----- RESID 30 (L): 0.797 -0.094 -0.829 0.040 -0.154 0.643 RESID 31 (P): ----- -0.070 0.862 0.343 1.931 ----- RESID 32 (V): -5.221 0.136 1.283 -0.506 2.443 0.430 RESID 33 (T): -1.923 -0.275 -0.092 0.246 -0.161 0.444 RESID 34 (N): -1.221 0.006 0.428 -0.599 0.120 -0.366 RESID 35 (G): -0.592 ----- -0.272 0.513 ----- -0.039 RESID 36 (K): -0.176 0.023 0.888 0.170 1.730 0.040 RESID 37 (G): -4.509 ----- -0.581 0.172 ----- 0.046 RESID 38 (R): -0.246 -0.031 -1.144 -1.190 -1.095 -0.423 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 32 Average Difference: -0.229 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 37 Average Difference: 0.002 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 37 Average Difference: 0.394 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 37 Average Difference: 0.596 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 34 Average Difference: -0.182 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 32 Average Difference: -0.208 +/- 0.347 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.284 0.188 RESID 2 (S): C 174.628 174.628 175.487 -0.859 RESID 2 (S): CA 58.397 58.397 59.322 -0.924 RESID 2 (S): CB 63.896 63.896 63.272 0.624 RESID 3 (M): N 122.147 122.147 123.215 -1.068 RESID 3 (M): HA 4.490 4.490 4.485 0.005 RESID 3 (M): C 175.934 175.934 174.807 1.127 RESID 3 (M): CA 55.552 55.552 54.884 0.668 RESID 3 (M): CB 32.645 32.645 30.925 1.720 RESID 3 (M): H 8.627 8.627 7.897 0.730 RESID 4 (N): N 119.930 119.930 122.743 -2.813 RESID 4 (N): HA 4.654 4.654 4.813 -0.159 RESID 4 (N): C 174.695 174.695 174.023 0.672 RESID 4 (N): CA 53.237 53.237 53.403 -0.166 RESID 4 (N): CB 38.768 38.768 40.229 -1.461 RESID 4 (N): H 8.497 8.497 7.985 0.512 RESID 5 (Q): N 121.523 121.523 122.956 -1.433 RESID 5 (Q): HA 4.593 4.593 4.634 -0.041 RESID 5 (Q): C 173.849 173.849 174.632 -0.783 RESID 5 (Q): CA 53.724 53.724 54.061 -0.337 RESID 5 (Q): CB 28.914 28.914 29.212 -0.298 RESID 5 (Q): H 8.322 8.322 8.507 -0.185 RESID 6 (P): HA 4.378 4.378 4.424 -0.046 RESID 6 (P): C 176.816 176.816 176.471 0.345 RESID 6 (P): CA 63.157 63.157 62.444 0.713 RESID 6 (P): CB 32.086 32.086 32.180 -0.094 RESID 7 (Q): N 121.005 121.005 120.330 0.675 RESID 7 (Q): HA 4.245 4.245 4.221 0.024 RESID 7 (Q): C 175.941 175.941 176.215 -0.274 RESID 7 (Q): CA 55.785 55.785 55.877 -0.092 RESID 7 (Q): CB 29.495 29.495 28.682 0.813 RESID 7 (Q): H 8.576 8.576 8.365 0.211 RESID 8 (R): N 122.928 122.928 122.134 0.794 RESID 8 (R): HA 4.287 4.287 4.210 0.077 RESID 8 (R): C 176.061 176.061 176.112 -0.051 RESID 8 (R): CA 55.996 55.996 56.175 -0.179 RESID 8 (R): CB 30.816 30.816 29.966 0.850 RESID 8 (R): H 8.449 8.449 8.328 0.121 RESID 9 (M): N 122.430 122.430 122.505 -0.075 RESID 9 (M): HA 4.450 4.450 4.549 -0.099 RESID 9 (M): C 175.469 175.469 175.567 -0.098 RESID 9 (M): CA 54.941 54.941 55.103 -0.162 RESID 9 (M): CB 33.058 33.058 33.164 -0.106 RESID 9 (M): H 8.471 8.471 8.104 0.367 RESID 10 (A): N 127.153 127.153 124.011 3.142 RESID 10 (A): HA 4.541 4.541 4.615 -0.074 RESID 10 (A): C 175.353 175.353 176.427 -1.074 RESID 10 (A): CA 50.487 50.487 50.301 0.186 RESID 10 (A): CB 18.031 18.031 18.866 -0.835 RESID 10 (A): H 8.398 8.398 8.389 0.009 RESID 11 (P): HA 4.438 4.438 4.372 0.066 RESID 11 (P): C 176.896 176.896 176.685 0.211 RESID 11 (P): CA 62.855 62.855 63.595 -0.740 RESID 11 (P): CB 32.021 32.021 32.268 -0.247 RESID 12 (V): N 120.652 120.652 116.947 3.705 RESID 12 (V): HA 4.090 4.090 4.247 -0.157 RESID 12 (V): C 176.825 176.825 174.057 2.768 RESID 12 (V): CA 62.403 62.403 61.520 0.883 RESID 12 (V): CB 32.901 32.901 34.599 -1.698 RESID 12 (V): H 8.373 8.373 7.499 0.874 RESID 13 (G): N 112.483 112.483 114.163 -1.680 RESID 13 (G): C 174.515 174.515 174.797 -0.282 RESID 13 (G): CA 45.328 45.328 45.660 -0.332 RESID 13 (G): H 8.605 8.605 8.428 0.177 RESID 14 (T): N 113.531 113.531 117.018 -3.487 RESID 14 (T): HA 4.309 4.309 4.197 0.112 RESID 14 (T): C 174.742 174.742 175.694 -0.952 RESID 14 (T): CA 62.130 62.130 64.673 -2.543 RESID 14 (T): CB 69.981 69.981 68.763 1.218 RESID 14 (T): H 8.164 8.164 8.093 0.071 RESID 15 (D): N 122.439 122.439 120.378 2.061 RESID 15 (D): HA 4.510 4.510 4.406 0.104 RESID 15 (D): C 177.216 177.216 178.202 -0.986 RESID 15 (D): CA 55.262 55.262 57.959 -2.697 RESID 15 (D): CB 40.693 40.693 40.736 -0.043 RESID 15 (D): H 8.537 8.537 8.670 -0.133 RESID 16 (K): N 122.807 122.807 118.247 4.560 RESID 16 (K): HA 4.118 4.118 4.107 0.011 RESID 16 (K): C 177.430 177.430 179.356 -1.926 RESID 16 (K): CA 57.893 57.893 58.523 -0.630 RESID 16 (K): CB 32.539 32.539 31.887 0.652 RESID 16 (K): H 8.288 8.288 7.508 0.780 RESID 17 (E): N 119.492 119.492 119.538 -0.046 RESID 17 (E): HA 4.112 4.112 4.168 -0.056 RESID 17 (E): C 178.007 178.007 178.999 -0.992 RESID 17 (E): CA 58.252 58.252 58.987 -0.735 RESID 17 (E): CB 29.647 29.647 29.579 0.068 RESID 17 (E): H 8.221 8.221 7.572 0.649 RESID 18 (L): N 119.493 119.493 117.447 2.046 RESID 18 (L): HA 4.147 4.147 4.259 -0.112 RESID 18 (L): C 178.359 178.359 179.323 -0.964 RESID 18 (L): CA 56.422 56.422 57.527 -1.105 RESID 18 (L): CB 41.760 41.760 41.160 0.599 RESID 18 (L): H 7.998 7.998 8.094 -0.096 RESID 19 (S): N 114.728 114.728 114.127 0.601 RESID 19 (S): HA 4.113 4.113 4.123 -0.010 RESID 19 (S): C 175.912 175.912 176.223 -0.311 RESID 19 (S): CA 60.881 60.881 61.823 -0.942 RESID 19 (S): CB 63.043 63.043 63.000 0.043 RESID 19 (S): H 8.068 8.068 8.098 -0.030 RESID 20 (D): N 121.206 121.206 121.811 -0.605 RESID 20 (D): HA 4.448 4.448 4.474 -0.026 RESID 20 (D): C 177.598 177.598 178.202 -0.604 RESID 20 (D): CA 55.995 55.995 56.606 -0.611 RESID 20 (D): CB 40.539 40.539 41.123 -0.584 RESID 20 (D): H 8.301 8.301 7.609 0.692 RESID 21 (L): N 119.944 119.944 119.487 0.457 RESID 21 (L): HA 4.142 4.142 4.604 -0.462 RESID 21 (L): C 177.822 177.822 178.073 -0.251 RESID 21 (L): CA 56.439 56.439 55.738 0.701 RESID 21 (L): CB 42.252 42.252 41.380 0.872 RESID 21 (L): H 7.807 7.807 8.034 -0.227 RESID 22 (L): N 119.558 119.558 121.468 -1.910 RESID 22 (L): HA 4.076 4.076 4.058 0.018 RESID 22 (L): C 177.131 177.131 177.844 -0.713 RESID 22 (L): CA 56.055 56.055 58.089 -2.034 RESID 22 (L): CB 41.844 41.844 41.501 0.343 RESID 22 (L): H 7.878 7.878 7.626 0.252 RESID 23 (D): N 119.509 119.509 118.670 0.839 RESID 23 (D): HA 4.464 4.464 4.230 0.234 RESID 23 (D): C 177.379 177.379 177.965 -0.586 RESID 23 (D): CA 54.927 54.927 57.437 -2.510 RESID 23 (D): CB 40.739 40.739 40.255 0.484 RESID 23 (D): H 7.990 7.990 7.732 0.258 RESID 24 (F): N 121.219 121.219 116.941 4.278 RESID 24 (F): HA 4.466 4.466 4.270 0.196 RESID 24 (F): C 176.875 176.875 177.776 -0.901 RESID 24 (F): CA 59.229 59.229 60.303 -1.073 RESID 24 (F): CB 39.007 39.007 38.323 0.684 RESID 24 (F): H 8.204 8.204 7.274 0.930 RESID 25 (S): N 115.500 115.500 115.759 -0.259 RESID 25 (S): HA 4.108 4.108 4.595 -0.487 RESID 25 (S): C 175.386 175.386 176.247 -0.861 RESID 25 (S): CA 60.758 60.758 61.405 -0.647 RESID 25 (S): CB 62.998 62.998 63.442 -0.444 RESID 25 (S): H 8.326 8.326 8.100 0.226 RESID 26 (M): N 119.723 119.723 115.803 3.920 RESID 26 (M): HA 4.363 4.363 4.529 -0.166 RESID 26 (M): C 176.450 176.450 177.646 -1.196 RESID 26 (M): CA 55.949 55.949 57.390 -1.441 RESID 26 (M): CB 31.868 31.868 32.996 -1.128 RESID 26 (M): H 7.889 7.889 7.912 -0.023 RESID 27 (M): N 117.872 117.872 119.114 -1.242 RESID 27 (M): HA 4.186 4.186 4.252 -0.066 RESID 27 (M): C 175.341 175.341 176.924 -1.583 RESID 27 (M): CA 56.102 56.102 57.354 -1.252 RESID 27 (M): CB 33.161 33.161 33.177 -0.016 RESID 27 (M): H 7.656 7.656 7.416 0.240 RESID 28 (F): N 118.702 118.702 121.473 -2.771 RESID 28 (F): HA 4.804 4.804 4.426 0.378 RESID 28 (F): C 173.132 173.132 175.124 -1.992 RESID 28 (F): CA 54.795 54.795 57.379 -2.584 RESID 28 (F): CB 38.729 38.729 38.337 0.393 RESID 28 (F): H 7.682 7.682 7.779 -0.097 RESID 29 (P): HA 4.461 4.461 4.405 0.056 RESID 29 (P): C 176.360 176.360 176.484 -0.124 RESID 29 (P): CA 62.820 62.820 63.299 -0.479 RESID 29 (P): CB 31.581 31.581 32.084 -0.503 RESID 30 (L): N 123.391 123.391 122.680 0.711 RESID 30 (L): HA 4.539 4.539 4.385 0.154 RESID 30 (L): C 175.365 175.365 176.296 -0.931 RESID 30 (L): CA 52.911 52.911 53.687 -0.776 RESID 30 (L): CB 41.673 41.673 41.459 0.214 RESID 30 (L): H 8.284 8.284 7.690 0.594 RESID 31 (P): HA 4.438 4.438 4.465 -0.027 RESID 31 (P): C 176.688 176.688 175.848 0.840 RESID 31 (P): CA 62.880 62.880 62.591 0.289 RESID 31 (P): CB 32.043 32.043 30.340 1.703 RESID 32 (V): N 120.844 120.844 121.399 -0.555 RESID 32 (V): HA 4.140 4.140 3.968 0.172 RESID 32 (V): C 176.579 176.579 176.149 0.430 RESID 32 (V): CA 62.241 62.241 63.020 -0.779 RESID 32 (V): CB 32.809 32.809 32.691 0.118 RESID 32 (V): H 8.344 8.344 7.827 0.517 RESID 33 (T): N 118.041 118.041 117.592 0.449 RESID 33 (T): HA 4.373 4.373 4.568 -0.195 RESID 33 (T): C 174.172 174.172 174.297 -0.125 RESID 33 (T): CA 61.407 61.407 61.171 0.236 RESID 33 (T): CB 69.891 69.891 68.945 0.946 RESID 33 (T): H 8.326 8.326 7.991 0.335 RESID 34 (N): N 121.367 121.367 120.301 1.066 RESID 34 (N): HA 4.709 4.709 4.721 -0.012 RESID 34 (N): C 175.639 175.639 175.653 -0.014 RESID 34 (N): CA 53.218 53.218 53.190 0.028 RESID 34 (N): CB 38.957 38.957 38.731 0.226 RESID 34 (N): H 8.526 8.526 8.180 0.346 RESID 35 (G): N 109.437 109.437 107.692 1.745 RESID 35 (G): C 174.112 174.112 174.507 -0.395 RESID 35 (G): CA 45.370 45.370 45.087 0.283 RESID 35 (G): H 8.449 8.449 8.065 0.384 RESID 36 (K): N 120.614 120.614 121.295 -0.681 RESID 36 (K): HA 4.303 4.303 4.302 0.001 RESID 36 (K): C 177.182 177.182 177.447 -0.265 RESID 36 (K): CA 56.300 56.300 55.815 0.485 RESID 36 (K): CB 32.895 32.895 31.235 1.660 RESID 36 (K): H 8.261 8.261 7.995 0.266 RESID 37 (G): N 110.011 110.011 111.838 -1.827 RESID 37 (G): C 173.463 173.463 173.794 -0.331 RESID 37 (G): CA 45.122 45.122 45.818 -0.696 RESID 37 (G): H 8.484 8.484 8.508 -0.024 RESID 38 (R): N 121.698 121.698 118.982 2.716 RESID 38 (R): HA 4.619 4.619 4.735 -0.116 RESID 38 (R): C 173.448 173.448 173.605 -0.157 RESID 38 (R): CA 53.702 53.702 53.423 0.279 RESID 38 (R): CB 30.121 30.121 29.842 0.279 RESID 38 (R): H 8.105 8.105 7.792 0.313 N HA C CA CB H RESID 3 (M): -1.068 0.005 1.127 0.668 1.720 0.730 RESID 4 (N): -2.813 -0.159 0.672 -0.166 -1.461 0.512 RESID 5 (Q): -1.433 -0.041 -0.783 -0.337 -0.298 -0.185 RESID 6 (P): ----- -0.046 0.345 0.713 -0.094 ----- RESID 7 (Q): 0.675 0.024 -0.274 -0.092 0.813 0.211 RESID 8 (R): 0.794 0.077 -0.051 -0.179 0.850 0.121 RESID 9 (M): -0.075 -0.099 -0.098 -0.162 -0.106 0.367 RESID 10 (A): 3.142 -0.074 -1.074 0.186 -0.835 0.009 RESID 11 (P): ----- 0.066 0.211 -0.740 -0.247 ----- RESID 12 (V): 3.705 -0.157 2.768 0.883 -1.698 0.874 RESID 13 (G): -1.680 ----- -0.282 -0.332 ----- 0.177 RESID 14 (T): -3.487 0.112 -0.952 -2.543 1.218 0.071 RESID 15 (D): 2.061 0.104 -0.986 -2.697 -0.043 -0.133 RESID 16 (K): 4.560 0.011 -1.926 -0.630 0.652 0.780 RESID 17 (E): -0.046 -0.056 -0.992 -0.735 0.068 0.649 RESID 18 (L): 2.046 -0.112 -0.964 -1.105 0.599 -0.096 RESID 19 (S): 0.601 -0.010 -0.311 -0.942 0.043 -0.030 RESID 20 (D): -0.605 -0.026 -0.604 -0.611 -0.584 0.692 RESID 21 (L): 0.457 -0.462 -0.251 0.701 0.872 -0.227 RESID 22 (L): -1.910 0.018 -0.713 -2.034 0.343 0.252 RESID 23 (D): 0.839 0.234 -0.586 -2.510 0.484 0.258 RESID 24 (F): 4.278 0.196 -0.901 -1.073 0.684 0.930 RESID 25 (S): -0.259 -0.487 -0.861 -0.647 -0.444 0.226 RESID 26 (M): 3.920 -0.166 -1.196 -1.441 -1.128 -0.023 RESID 27 (M): -1.242 -0.066 -1.583 -1.252 -0.016 0.240 RESID 28 (F): -2.771 0.378 -1.992 -2.584 0.393 -0.097 RESID 29 (P): ----- 0.056 -0.124 -0.479 -0.503 ----- RESID 30 (L): 0.711 0.154 -0.931 -0.776 0.214 0.594 RESID 31 (P): ----- -0.027 0.840 0.289 1.703 ----- RESID 32 (V): -0.555 0.172 0.430 -0.779 0.118 0.517 RESID 33 (T): 0.449 -0.195 -0.125 0.236 0.946 0.335 RESID 34 (N): 1.066 -0.012 -0.014 0.028 0.226 0.346 RESID 35 (G): 1.745 ----- -0.395 0.283 ----- 0.384 RESID 36 (K): -0.681 0.001 -0.265 0.485 1.660 0.266 RESID 37 (G): -1.827 ----- -0.331 -0.696 ----- -0.024 RESID 38 (R): 2.716 -0.116 -0.157 0.279 0.279 0.313 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 32 Average Difference: -0.416 +/- 2.118 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 37 Average Difference: -0.001 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 37 Average Difference: 0.383 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 37 Average Difference: 0.587 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 34 Average Difference: -0.207 +/- 0.816 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 32 Average Difference: -0.282 +/- 0.318 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.760 -0.288 RESID 2 (S): C 174.628 174.628 174.640 -0.012 RESID 2 (S): CA 58.397 58.397 58.074 0.323 RESID 2 (S): CB 63.896 63.896 64.505 -0.609 RESID 3 (M): N 122.147 122.147 123.322 -1.175 RESID 3 (M): HA 4.490 4.490 4.406 0.084 RESID 3 (M): C 175.934 175.934 176.494 -0.560 RESID 3 (M): CA 55.552 55.552 55.960 -0.408 RESID 3 (M): CB 32.645 32.645 33.154 -0.509 RESID 3 (M): H 8.627 8.627 8.374 0.253 RESID 4 (N): N 119.930 119.930 120.527 -0.597 RESID 4 (N): HA 4.654 4.654 4.693 -0.039 RESID 4 (N): C 174.695 174.695 174.619 0.076 RESID 4 (N): CA 53.237 53.237 53.195 0.042 RESID 4 (N): CB 38.768 38.768 38.727 0.041 RESID 4 (N): H 8.497 8.497 8.214 0.283 RESID 5 (Q): N 121.523 121.523 124.594 -3.071 RESID 5 (Q): HA 4.593 4.593 4.554 0.039 RESID 5 (Q): C 173.849 173.849 174.351 -0.502 RESID 5 (Q): CA 53.724 53.724 54.861 -1.137 RESID 5 (Q): CB 28.914 28.914 27.977 0.937 RESID 5 (Q): H 8.322 8.322 8.463 -0.141 RESID 6 (P): HA 4.378 4.378 4.654 -0.276 RESID 6 (P): C 176.816 176.816 176.247 0.569 RESID 6 (P): CA 63.157 63.157 62.427 0.730 RESID 6 (P): CB 32.086 32.086 32.473 -0.387 RESID 7 (Q): N 121.005 121.005 117.931 3.074 RESID 7 (Q): HA 4.245 4.245 4.328 -0.083 RESID 7 (Q): C 175.941 175.941 176.095 -0.154 RESID 7 (Q): CA 55.785 55.785 55.403 0.382 RESID 7 (Q): CB 29.495 29.495 29.374 0.121 RESID 7 (Q): H 8.576 8.576 8.291 0.285 RESID 8 (R): N 122.928 122.928 121.559 1.369 RESID 8 (R): HA 4.287 4.287 4.268 0.019 RESID 8 (R): C 176.061 176.061 176.288 -0.227 RESID 8 (R): CA 55.996 55.996 55.890 0.106 RESID 8 (R): CB 30.816 30.816 28.400 2.416 RESID 8 (R): H 8.449 8.449 8.566 -0.117 RESID 9 (M): N 122.430 122.430 120.539 1.891 RESID 9 (M): HA 4.450 4.450 4.498 -0.048 RESID 9 (M): C 175.469 175.469 176.483 -1.014 RESID 9 (M): CA 54.941 54.941 54.593 0.348 RESID 9 (M): CB 33.058 33.058 32.215 0.843 RESID 9 (M): H 8.471 8.471 8.254 0.217 RESID 10 (A): N 127.153 127.153 128.878 -1.725 RESID 10 (A): HA 4.541 4.541 4.403 0.138 RESID 10 (A): C 175.353 175.353 176.849 -1.496 RESID 10 (A): CA 50.487 50.487 51.115 -0.628 RESID 10 (A): CB 18.031 18.031 18.497 -0.466 RESID 10 (A): H 8.398 8.398 8.548 -0.150 RESID 11 (P): HA 4.438 4.438 4.536 -0.098 RESID 11 (P): C 176.896 176.896 176.772 0.124 RESID 11 (P): CA 62.855 62.855 64.136 -1.281 RESID 11 (P): CB 32.021 32.021 32.089 -0.068 RESID 12 (V): N 120.652 120.652 116.812 3.840 RESID 12 (V): HA 4.090 4.090 4.253 -0.163 RESID 12 (V): C 176.825 176.825 175.426 1.399 RESID 12 (V): CA 62.403 62.403 60.447 1.956 RESID 12 (V): CB 32.901 32.901 33.385 -0.484 RESID 12 (V): H 8.373 8.373 7.506 0.867 RESID 13 (G): N 112.483 112.483 111.225 1.258 RESID 13 (G): C 174.515 174.515 175.391 -0.876 RESID 13 (G): CA 45.328 45.328 46.360 -1.032 RESID 13 (G): H 8.605 8.605 8.386 0.219 RESID 14 (T): N 113.531 113.531 116.427 -2.896 RESID 14 (T): HA 4.309 4.309 4.119 0.190 RESID 14 (T): C 174.742 174.742 175.136 -0.394 RESID 14 (T): CA 62.130 62.130 65.483 -3.353 RESID 14 (T): CB 69.981 69.981 68.713 1.268 RESID 14 (T): H 8.164 8.164 7.982 0.182 RESID 15 (D): N 122.439 122.439 120.474 1.965 RESID 15 (D): HA 4.510 4.510 4.464 0.046 RESID 15 (D): C 177.216 177.216 178.290 -1.074 RESID 15 (D): CA 55.262 55.262 57.448 -2.186 RESID 15 (D): CB 40.693 40.693 40.641 0.052 RESID 15 (D): H 8.537 8.537 8.579 -0.042 RESID 16 (K): N 122.807 122.807 117.950 4.857 RESID 16 (K): HA 4.118 4.118 4.140 -0.022 RESID 16 (K): C 177.430 177.430 179.088 -1.658 RESID 16 (K): CA 57.893 57.893 58.470 -0.577 RESID 16 (K): CB 32.539 32.539 31.850 0.689 RESID 16 (K): H 8.288 8.288 7.427 0.861 RESID 17 (E): N 119.492 119.492 119.691 -0.199 RESID 17 (E): HA 4.112 4.112 4.189 -0.077 RESID 17 (E): C 178.007 178.007 178.966 -0.959 RESID 17 (E): CA 58.252 58.252 58.853 -0.601 RESID 17 (E): CB 29.647 29.647 29.421 0.226 RESID 17 (E): H 8.221 8.221 7.674 0.547 RESID 18 (L): N 119.493 119.493 117.665 1.828 RESID 18 (L): HA 4.147 4.147 4.255 -0.108 RESID 18 (L): C 178.359 178.359 179.319 -0.960 RESID 18 (L): CA 56.422 56.422 58.006 -1.584 RESID 18 (L): CB 41.760 41.760 41.124 0.636 RESID 18 (L): H 7.998 7.998 7.898 0.100 RESID 19 (S): N 114.728 114.728 114.442 0.286 RESID 19 (S): HA 4.113 4.113 4.174 -0.061 RESID 19 (S): C 175.912 175.912 176.394 -0.482 RESID 19 (S): CA 60.881 60.881 61.292 -0.411 RESID 19 (S): CB 63.043 63.043 62.779 0.264 RESID 19 (S): H 8.068 8.068 8.009 0.059 RESID 20 (D): N 121.206 121.206 121.288 -0.082 RESID 20 (D): HA 4.448 4.448 4.496 -0.048 RESID 20 (D): C 177.598 177.598 178.193 -0.595 RESID 20 (D): CA 55.995 55.995 56.590 -0.595 RESID 20 (D): CB 40.539 40.539 41.102 -0.562 RESID 20 (D): H 8.301 8.301 7.344 0.957 RESID 21 (L): N 119.944 119.944 119.888 0.056 RESID 21 (L): HA 4.142 4.142 4.484 -0.342 RESID 21 (L): C 177.822 177.822 178.079 -0.257 RESID 21 (L): CA 56.439 56.439 55.937 0.502 RESID 21 (L): CB 42.252 42.252 41.384 0.868 RESID 21 (L): H 7.807 7.807 8.188 -0.381 RESID 22 (L): N 119.558 119.558 121.250 -1.692 RESID 22 (L): HA 4.076 4.076 3.933 0.143 RESID 22 (L): C 177.131 177.131 177.741 -0.610 RESID 22 (L): CA 56.055 56.055 58.781 -2.725 RESID 22 (L): CB 41.844 41.844 41.640 0.204 RESID 22 (L): H 7.878 7.878 7.415 0.463 RESID 23 (D): N 119.509 119.509 119.050 0.459 RESID 23 (D): HA 4.464 4.464 4.212 0.252 RESID 23 (D): C 177.379 177.379 178.197 -0.818 RESID 23 (D): CA 54.927 54.927 57.136 -2.209 RESID 23 (D): CB 40.739 40.739 40.247 0.492 RESID 23 (D): H 7.990 7.990 7.802 0.188 RESID 24 (F): N 121.219 121.219 116.663 4.556 RESID 24 (F): HA 4.466 4.466 4.363 0.103 RESID 24 (F): C 176.875 176.875 177.608 -0.733 RESID 24 (F): CA 59.229 59.229 59.465 -0.236 RESID 24 (F): CB 39.007 39.007 38.439 0.568 RESID 24 (F): H 8.204 8.204 7.224 0.980 RESID 25 (S): N 115.500 115.500 116.508 -1.008 RESID 25 (S): HA 4.108 4.108 4.727 -0.619 RESID 25 (S): C 175.386 175.386 176.255 -0.869 RESID 25 (S): CA 60.758 60.758 61.388 -0.630 RESID 25 (S): CB 62.998 62.998 63.419 -0.421 RESID 25 (S): H 8.326 8.326 7.895 0.431 RESID 26 (M): N 119.723 119.723 117.743 1.980 RESID 26 (M): HA 4.363 4.363 4.529 -0.166 RESID 26 (M): C 176.450 176.450 177.351 -0.901 RESID 26 (M): CA 55.949 55.949 56.933 -0.984 RESID 26 (M): CB 31.868 31.868 32.375 -0.507 RESID 26 (M): H 7.889 7.889 8.071 -0.182 RESID 27 (M): N 117.872 117.872 119.282 -1.410 RESID 27 (M): HA 4.186 4.186 4.321 -0.135 RESID 27 (M): C 175.341 175.341 176.845 -1.504 RESID 27 (M): CA 56.102 56.102 56.657 -0.555 RESID 27 (M): CB 33.161 33.161 33.456 -0.295 RESID 27 (M): H 7.656 7.656 7.364 0.292 RESID 28 (F): N 118.702 118.702 121.799 -3.097 RESID 28 (F): HA 4.804 4.804 4.448 0.356 RESID 28 (F): C 173.132 173.132 175.142 -2.010 RESID 28 (F): CA 54.795 54.795 57.168 -2.373 RESID 28 (F): CB 38.729 38.729 38.519 0.210 RESID 28 (F): H 7.682 7.682 7.660 0.022 RESID 29 (P): HA 4.461 4.461 4.512 -0.051 RESID 29 (P): C 176.360 176.360 176.191 0.169 RESID 29 (P): CA 62.820 62.820 63.017 -0.198 RESID 29 (P): CB 31.581 31.581 32.098 -0.517 RESID 30 (L): N 123.391 123.391 122.061 1.330 RESID 30 (L): HA 4.539 4.539 4.640 -0.101 RESID 30 (L): C 175.365 175.365 176.225 -0.860 RESID 30 (L): CA 52.911 52.911 53.316 -0.405 RESID 30 (L): CB 41.673 41.673 41.993 -0.320 RESID 30 (L): H 8.284 8.284 7.706 0.578 RESID 31 (P): HA 4.438 4.438 4.443 -0.005 RESID 31 (P): C 176.688 176.688 175.856 0.832 RESID 31 (P): CA 62.880 62.880 62.733 0.147 RESID 31 (P): CB 32.043 32.043 30.212 1.831 RESID 32 (V): N 120.844 120.844 125.200 -4.356 RESID 32 (V): HA 4.140 4.140 4.011 0.129 RESID 32 (V): C 176.579 176.579 175.843 0.736 RESID 32 (V): CA 62.241 62.241 62.018 0.223 RESID 32 (V): CB 32.809 32.809 32.000 0.809 RESID 32 (V): H 8.344 8.344 7.904 0.440 RESID 33 (T): N 118.041 118.041 122.714 -4.673 RESID 33 (T): HA 4.373 4.373 4.499 -0.126 RESID 33 (T): C 174.172 174.172 174.657 -0.485 RESID 33 (T): CA 61.407 61.407 61.282 0.126 RESID 33 (T): CB 69.891 69.891 67.682 2.209 RESID 33 (T): H 8.326 8.326 8.216 0.110 RESID 34 (N): N 121.367 121.367 120.006 1.361 RESID 34 (N): HA 4.709 4.709 4.820 -0.111 RESID 34 (N): C 175.639 175.639 175.543 0.096 RESID 34 (N): CA 53.218 53.218 53.307 -0.089 RESID 34 (N): CB 38.957 38.957 40.052 -1.095 RESID 34 (N): H 8.526 8.526 7.816 0.710 RESID 35 (G): N 109.437 109.437 109.546 -0.109 RESID 35 (G): C 174.112 174.112 174.146 -0.034 RESID 35 (G): CA 45.370 45.370 44.895 0.475 RESID 35 (G): H 8.449 8.449 8.315 0.134 RESID 36 (K): N 120.614 120.614 121.175 -0.561 RESID 36 (K): HA 4.303 4.303 3.894 0.409 RESID 36 (K): C 177.182 177.182 176.543 0.639 RESID 36 (K): CA 56.300 56.300 57.138 -0.838 RESID 36 (K): CB 32.895 32.895 32.069 0.826 RESID 36 (K): H 8.261 8.261 8.153 0.108 RESID 37 (G): N 110.011 110.011 105.158 4.853 RESID 37 (G): C 173.463 173.463 173.413 0.050 RESID 37 (G): CA 45.122 45.122 44.992 0.130 RESID 37 (G): H 8.484 8.484 8.171 0.313 RESID 38 (R): N 121.698 121.698 119.127 2.571 RESID 38 (R): HA 4.619 4.619 4.635 -0.016 RESID 38 (R): C 173.448 173.448 172.971 0.477 RESID 38 (R): CA 53.702 53.702 53.601 0.101 RESID 38 (R): CB 30.121 30.121 30.375 -0.254 RESID 38 (R): H 8.105 8.105 7.551 0.554 N HA C CA CB H RESID 3 (M): -1.175 0.084 -0.560 -0.408 -0.509 0.253 RESID 4 (N): -0.597 -0.039 0.076 0.042 0.041 0.283 RESID 5 (Q): -3.071 0.039 -0.502 -1.137 0.937 -0.141 RESID 6 (P): ----- -0.276 0.569 0.730 -0.387 ----- RESID 7 (Q): 3.074 -0.083 -0.154 0.382 0.121 0.285 RESID 8 (R): 1.369 0.019 -0.227 0.106 2.416 -0.117 RESID 9 (M): 1.891 -0.048 -1.014 0.348 0.843 0.217 RESID 10 (A): -1.725 0.138 -1.496 -0.628 -0.466 -0.150 RESID 11 (P): ----- -0.098 0.124 -1.281 -0.068 ----- RESID 12 (V): 3.840 -0.163 1.399 1.956 -0.484 0.867 RESID 13 (G): 1.258 ----- -0.876 -1.032 ----- 0.219 RESID 14 (T): -2.896 0.190 -0.394 -3.353 1.268 0.182 RESID 15 (D): 1.965 0.046 -1.074 -2.186 0.052 -0.042 RESID 16 (K): 4.857 -0.022 -1.658 -0.577 0.689 0.861 RESID 17 (E): -0.199 -0.077 -0.959 -0.601 0.226 0.547 RESID 18 (L): 1.828 -0.108 -0.960 -1.584 0.636 0.100 RESID 19 (S): 0.286 -0.061 -0.482 -0.411 0.264 0.059 RESID 20 (D): -0.082 -0.048 -0.595 -0.595 -0.562 0.957 RESID 21 (L): 0.056 -0.342 -0.257 0.502 0.868 -0.381 RESID 22 (L): -1.692 0.143 -0.610 -2.725 0.204 0.463 RESID 23 (D): 0.459 0.252 -0.818 -2.209 0.492 0.188 RESID 24 (F): 4.556 0.103 -0.733 -0.236 0.568 0.980 RESID 25 (S): -1.008 -0.619 -0.869 -0.630 -0.421 0.431 RESID 26 (M): 1.980 -0.166 -0.901 -0.984 -0.507 -0.182 RESID 27 (M): -1.410 -0.135 -1.504 -0.555 -0.295 0.292 RESID 28 (F): -3.097 0.356 -2.010 -2.373 0.210 0.022 RESID 29 (P): ----- -0.051 0.169 -0.198 -0.517 ----- RESID 30 (L): 1.330 -0.101 -0.860 -0.405 -0.320 0.578 RESID 31 (P): ----- -0.005 0.832 0.147 1.831 ----- RESID 32 (V): -4.356 0.129 0.736 0.223 0.809 0.440 RESID 33 (T): -4.673 -0.126 -0.485 0.126 2.209 0.110 RESID 34 (N): 1.361 -0.111 0.096 -0.089 -1.095 0.710 RESID 35 (G): -0.109 ----- -0.034 0.475 ----- 0.134 RESID 36 (K): -0.561 0.409 0.639 -0.838 0.826 0.108 RESID 37 (G): 4.853 ----- 0.050 0.130 ----- 0.313 RESID 38 (R): 2.571 -0.016 0.477 0.101 -0.254 0.554 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 32 Average Difference: -0.340 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 37 Average Difference: 0.011 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 37 Average Difference: 0.402 +/- 0.743 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 37 Average Difference: 0.526 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 34 Average Difference: -0.265 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 32 Average Difference: -0.286 +/- 0.344 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.614 -0.142 RESID 2 (S): C 174.628 174.628 174.477 0.151 RESID 2 (S): CA 58.397 58.397 57.518 0.879 RESID 2 (S): CB 63.896 63.896 64.714 -0.818 RESID 3 (M): N 122.147 122.147 120.590 1.557 RESID 3 (M): HA 4.490 4.490 4.423 0.067 RESID 3 (M): C 175.934 175.934 176.301 -0.367 RESID 3 (M): CA 55.552 55.552 55.955 -0.403 RESID 3 (M): CB 32.645 32.645 32.810 -0.165 RESID 3 (M): H 8.627 8.627 8.379 0.248 RESID 4 (N): N 119.930 119.930 118.504 1.426 RESID 4 (N): HA 4.654 4.654 4.954 -0.300 RESID 4 (N): C 174.695 174.695 173.871 0.824 RESID 4 (N): CA 53.237 53.237 52.950 0.287 RESID 4 (N): CB 38.768 38.768 40.551 -1.783 RESID 4 (N): H 8.497 8.497 7.881 0.616 RESID 5 (Q): N 121.523 121.523 123.250 -1.727 RESID 5 (Q): HA 4.593 4.593 4.539 0.054 RESID 5 (Q): C 173.849 173.849 174.652 -0.803 RESID 5 (Q): CA 53.724 53.724 54.120 -0.396 RESID 5 (Q): CB 28.914 28.914 28.070 0.844 RESID 5 (Q): H 8.322 8.322 8.338 -0.016 RESID 6 (P): HA 4.378 4.378 4.362 0.016 RESID 6 (P): C 176.816 176.816 176.477 0.339 RESID 6 (P): CA 63.157 63.157 62.571 0.586 RESID 6 (P): CB 32.086 32.086 32.095 -0.009 RESID 7 (Q): N 121.005 121.005 118.244 2.761 RESID 7 (Q): HA 4.245 4.245 4.150 0.095 RESID 7 (Q): C 175.941 175.941 175.802 0.139 RESID 7 (Q): CA 55.785 55.785 55.779 0.006 RESID 7 (Q): CB 29.495 29.495 29.149 0.346 RESID 7 (Q): H 8.576 8.576 8.244 0.332 RESID 8 (R): N 122.928 122.928 122.766 0.162 RESID 8 (R): HA 4.287 4.287 4.183 0.104 RESID 8 (R): C 176.061 176.061 176.171 -0.110 RESID 8 (R): CA 55.996 55.996 56.271 -0.275 RESID 8 (R): CB 30.816 30.816 30.108 0.708 RESID 8 (R): H 8.449 8.449 8.486 -0.037 RESID 9 (M): N 122.430 122.430 119.694 2.736 RESID 9 (M): HA 4.450 4.450 4.609 -0.159 RESID 9 (M): C 175.469 175.469 176.015 -0.546 RESID 9 (M): CA 54.941 54.941 55.670 -0.729 RESID 9 (M): CB 33.058 33.058 32.987 0.071 RESID 9 (M): H 8.471 8.471 8.072 0.399 RESID 10 (A): N 127.153 127.153 126.534 0.619 RESID 10 (A): HA 4.541 4.541 4.571 -0.030 RESID 10 (A): C 175.353 175.353 176.715 -1.362 RESID 10 (A): CA 50.487 50.487 50.354 0.133 RESID 10 (A): CB 18.031 18.031 18.673 -0.642 RESID 10 (A): H 8.398 8.398 8.330 0.068 RESID 11 (P): HA 4.438 4.438 4.339 0.099 RESID 11 (P): C 176.896 176.896 176.917 -0.021 RESID 11 (P): CA 62.855 62.855 63.601 -0.746 RESID 11 (P): CB 32.021 32.021 32.238 -0.217 RESID 12 (V): N 120.652 120.652 117.440 3.212 RESID 12 (V): HA 4.090 4.090 4.298 -0.208 RESID 12 (V): C 176.825 176.825 174.954 1.871 RESID 12 (V): CA 62.403 62.403 61.625 0.778 RESID 12 (V): CB 32.901 32.901 33.270 -0.369 RESID 12 (V): H 8.373 8.373 7.701 0.672 RESID 13 (G): N 112.483 112.483 113.606 -1.123 RESID 13 (G): C 174.515 174.515 175.084 -0.569 RESID 13 (G): CA 45.328 45.328 46.003 -0.675 RESID 13 (G): H 8.605 8.605 7.996 0.609 RESID 14 (T): N 113.531 113.531 117.525 -3.994 RESID 14 (T): HA 4.309 4.309 4.248 0.061 RESID 14 (T): C 174.742 174.742 175.587 -0.845 RESID 14 (T): CA 62.130 62.130 65.483 -3.353 RESID 14 (T): CB 69.981 69.981 68.524 1.457 RESID 14 (T): H 8.164 8.164 8.285 -0.121 RESID 15 (D): N 122.439 122.439 120.051 2.388 RESID 15 (D): HA 4.510 4.510 4.484 0.026 RESID 15 (D): C 177.216 177.216 177.998 -0.782 RESID 15 (D): CA 55.262 55.262 57.285 -2.023 RESID 15 (D): CB 40.693 40.693 40.652 0.041 RESID 15 (D): H 8.537 8.537 8.595 -0.058 RESID 16 (K): N 122.807 122.807 118.469 4.338 RESID 16 (K): HA 4.118 4.118 4.217 -0.099 RESID 16 (K): C 177.430 177.430 178.988 -1.558 RESID 16 (K): CA 57.893 57.893 58.062 -0.169 RESID 16 (K): CB 32.539 32.539 32.073 0.466 RESID 16 (K): H 8.288 8.288 7.668 0.620 RESID 17 (E): N 119.492 119.492 120.310 -0.818 RESID 17 (E): HA 4.112 4.112 4.060 0.052 RESID 17 (E): C 178.007 178.007 179.121 -1.114 RESID 17 (E): CA 58.252 58.252 59.488 -1.236 RESID 17 (E): CB 29.647 29.647 29.726 -0.079 RESID 17 (E): H 8.221 8.221 7.686 0.535 RESID 18 (L): N 119.493 119.493 116.625 2.868 RESID 18 (L): HA 4.147 4.147 4.091 0.056 RESID 18 (L): C 178.359 178.359 178.888 -0.529 RESID 18 (L): CA 56.422 56.422 58.216 -1.794 RESID 18 (L): CB 41.760 41.760 41.093 0.667 RESID 18 (L): H 7.998 7.998 8.097 -0.099 RESID 19 (S): N 114.728 114.728 114.899 -0.171 RESID 19 (S): HA 4.113 4.113 4.170 -0.057 RESID 19 (S): C 175.912 175.912 176.576 -0.664 RESID 19 (S): CA 60.881 60.881 61.562 -0.681 RESID 19 (S): CB 63.043 63.043 62.718 0.325 RESID 19 (S): H 8.068 8.068 7.684 0.384 RESID 20 (D): N 121.206 121.206 121.874 -0.668 RESID 20 (D): HA 4.448 4.448 4.298 0.150 RESID 20 (D): C 177.598 177.598 178.476 -0.878 RESID 20 (D): CA 55.995 55.995 57.167 -1.172 RESID 20 (D): CB 40.539 40.539 40.865 -0.326 RESID 20 (D): H 8.301 8.301 7.969 0.332 RESID 21 (L): N 119.944 119.944 119.546 0.398 RESID 21 (L): HA 4.142 4.142 4.504 -0.362 RESID 21 (L): C 177.822 177.822 178.207 -0.385 RESID 21 (L): CA 56.439 56.439 55.306 1.133 RESID 21 (L): CB 42.252 42.252 41.335 0.917 RESID 21 (L): H 7.807 7.807 7.787 0.020 RESID 22 (L): N 119.558 119.558 122.306 -2.748 RESID 22 (L): HA 4.076 4.076 3.945 0.131 RESID 22 (L): C 177.131 177.131 178.081 -0.950 RESID 22 (L): CA 56.055 56.055 58.388 -2.333 RESID 22 (L): CB 41.844 41.844 41.757 0.087 RESID 22 (L): H 7.878 7.878 8.102 -0.225 RESID 23 (D): N 119.509 119.509 119.406 0.103 RESID 23 (D): HA 4.464 4.464 4.228 0.236 RESID 23 (D): C 177.379 177.379 178.374 -0.995 RESID 23 (D): CA 54.927 54.927 57.478 -2.551 RESID 23 (D): CB 40.739 40.739 40.551 0.188 RESID 23 (D): H 7.990 7.990 7.833 0.157 RESID 24 (F): N 121.219 121.219 116.915 4.304 RESID 24 (F): HA 4.466 4.466 4.365 0.101 RESID 24 (F): C 176.875 176.875 177.220 -0.345 RESID 24 (F): CA 59.229 59.229 59.335 -0.106 RESID 24 (F): CB 39.007 39.007 38.410 0.597 RESID 24 (F): H 8.204 8.204 7.295 0.909 RESID 25 (S): N 115.500 115.500 117.094 -1.594 RESID 25 (S): HA 4.108 4.108 4.698 -0.590 RESID 25 (S): C 175.386 175.386 176.147 -0.761 RESID 25 (S): CA 60.758 60.758 61.740 -0.982 RESID 25 (S): CB 62.998 62.998 63.021 -0.023 RESID 25 (S): H 8.326 8.326 7.998 0.328 RESID 26 (M): N 119.723 119.723 117.561 2.162 RESID 26 (M): HA 4.363 4.363 4.473 -0.110 RESID 26 (M): C 176.450 176.450 177.111 -0.661 RESID 26 (M): CA 55.949 55.949 57.002 -1.053 RESID 26 (M): CB 31.868 31.868 32.294 -0.426 RESID 26 (M): H 7.889 7.889 7.835 0.054 RESID 27 (M): N 117.872 117.872 118.604 -0.732 RESID 27 (M): HA 4.186 4.186 4.340 -0.154 RESID 27 (M): C 175.341 175.341 176.734 -1.393 RESID 27 (M): CA 56.102 56.102 57.001 -0.899 RESID 27 (M): CB 33.161 33.161 33.360 -0.199 RESID 27 (M): H 7.656 7.656 7.382 0.274 RESID 28 (F): N 118.702 118.702 121.576 -2.874 RESID 28 (F): HA 4.804 4.804 4.450 0.354 RESID 28 (F): C 173.132 173.132 175.141 -2.009 RESID 28 (F): CA 54.795 54.795 56.998 -2.203 RESID 28 (F): CB 38.729 38.729 38.410 0.319 RESID 28 (F): H 7.682 7.682 7.662 0.020 RESID 29 (P): HA 4.461 4.461 4.430 0.031 RESID 29 (P): C 176.360 176.360 176.400 -0.040 RESID 29 (P): CA 62.820 62.820 63.117 -0.297 RESID 29 (P): CB 31.581 31.581 31.973 -0.392 RESID 30 (L): N 123.391 123.391 121.815 1.576 RESID 30 (L): HA 4.539 4.539 4.499 0.040 RESID 30 (L): C 175.365 175.365 175.980 -0.615 RESID 30 (L): CA 52.911 52.911 53.663 -0.752 RESID 30 (L): CB 41.673 41.673 41.950 -0.277 RESID 30 (L): H 8.284 8.284 7.707 0.577 RESID 31 (P): HA 4.438 4.438 4.426 0.012 RESID 31 (P): C 176.688 176.688 175.977 0.711 RESID 31 (P): CA 62.880 62.880 62.362 0.518 RESID 31 (P): CB 32.043 32.043 31.000 1.043 RESID 32 (V): N 120.844 120.844 126.189 -5.345 RESID 32 (V): HA 4.140 4.140 3.973 0.167 RESID 32 (V): C 176.579 176.579 176.321 0.258 RESID 32 (V): CA 62.241 62.241 62.633 -0.392 RESID 32 (V): CB 32.809 32.809 31.871 0.938 RESID 32 (V): H 8.344 8.344 8.092 0.252 RESID 33 (T): N 118.041 118.041 120.610 -2.569 RESID 33 (T): HA 4.373 4.373 4.408 -0.035 RESID 33 (T): C 174.172 174.172 175.339 -1.167 RESID 33 (T): CA 61.407 61.407 62.924 -1.517 RESID 33 (T): CB 69.891 69.891 68.774 1.117 RESID 33 (T): H 8.326 8.326 8.253 0.073 RESID 34 (N): N 121.367 121.367 119.450 1.917 RESID 34 (N): HA 4.709 4.709 4.650 0.059 RESID 34 (N): C 175.639 175.639 175.674 -0.035 RESID 34 (N): CA 53.218 53.218 53.504 -0.286 RESID 34 (N): CB 38.957 38.957 38.516 0.442 RESID 34 (N): H 8.526 8.526 8.035 0.491 RESID 35 (G): N 109.437 109.437 109.491 -0.054 RESID 35 (G): C 174.112 174.112 174.286 -0.174 RESID 35 (G): CA 45.370 45.370 45.219 0.150 RESID 35 (G): H 8.449 8.449 7.858 0.591 RESID 36 (K): N 120.614 120.614 121.615 -1.001 RESID 36 (K): HA 4.303 4.303 4.321 -0.018 RESID 36 (K): C 177.182 177.182 176.642 0.540 RESID 36 (K): CA 56.300 56.300 55.974 0.326 RESID 36 (K): CB 32.895 32.895 31.063 1.832 RESID 36 (K): H 8.261 8.261 8.323 -0.062 RESID 37 (G): N 110.011 110.011 114.239 -4.228 RESID 37 (G): C 173.463 173.463 174.165 -0.702 RESID 37 (G): CA 45.122 45.122 45.414 -0.292 RESID 37 (G): H 8.484 8.484 8.871 -0.387 RESID 38 (R): N 121.698 121.698 120.875 0.823 RESID 38 (R): HA 4.619 4.619 4.701 -0.082 RESID 38 (R): C 173.448 173.448 173.921 -0.473 RESID 38 (R): CA 53.702 53.702 54.227 -0.525 RESID 38 (R): CB 30.121 30.121 30.524 -0.403 RESID 38 (R): H 8.105 8.105 8.153 -0.048 N HA C CA CB H RESID 3 (M): 1.557 0.067 -0.367 -0.403 -0.165 0.248 RESID 4 (N): 1.426 -0.300 0.824 0.287 -1.783 0.616 RESID 5 (Q): -1.727 0.054 -0.803 -0.396 0.844 -0.016 RESID 6 (P): ----- 0.016 0.339 0.586 -0.009 ----- RESID 7 (Q): 2.761 0.095 0.139 0.006 0.346 0.332 RESID 8 (R): 0.162 0.104 -0.110 -0.275 0.708 -0.037 RESID 9 (M): 2.736 -0.159 -0.546 -0.729 0.071 0.399 RESID 10 (A): 0.619 -0.030 -1.362 0.133 -0.642 0.068 RESID 11 (P): ----- 0.099 -0.021 -0.746 -0.217 ----- RESID 12 (V): 3.212 -0.208 1.871 0.778 -0.369 0.672 RESID 13 (G): -1.123 ----- -0.569 -0.675 ----- 0.609 RESID 14 (T): -3.994 0.061 -0.845 -3.353 1.457 -0.121 RESID 15 (D): 2.388 0.026 -0.782 -2.023 0.041 -0.058 RESID 16 (K): 4.338 -0.099 -1.558 -0.169 0.466 0.620 RESID 17 (E): -0.818 0.052 -1.114 -1.236 -0.079 0.535 RESID 18 (L): 2.868 0.056 -0.529 -1.794 0.667 -0.099 RESID 19 (S): -0.171 -0.057 -0.664 -0.681 0.325 0.384 RESID 20 (D): -0.668 0.150 -0.878 -1.172 -0.326 0.332 RESID 21 (L): 0.398 -0.362 -0.385 1.133 0.917 0.020 RESID 22 (L): -2.748 0.131 -0.950 -2.333 0.087 -0.225 RESID 23 (D): 0.103 0.236 -0.995 -2.551 0.188 0.157 RESID 24 (F): 4.304 0.101 -0.345 -0.106 0.597 0.909 RESID 25 (S): -1.594 -0.590 -0.761 -0.982 -0.023 0.328 RESID 26 (M): 2.162 -0.110 -0.661 -1.053 -0.426 0.054 RESID 27 (M): -0.732 -0.154 -1.393 -0.899 -0.199 0.274 RESID 28 (F): -2.874 0.354 -2.009 -2.203 0.319 0.020 RESID 29 (P): ----- 0.031 -0.040 -0.297 -0.392 ----- RESID 30 (L): 1.576 0.040 -0.615 -0.752 -0.277 0.577 RESID 31 (P): ----- 0.012 0.711 0.518 1.043 ----- RESID 32 (V): -5.345 0.167 0.258 -0.392 0.938 0.252 RESID 33 (T): -2.569 -0.035 -1.167 -1.517 1.117 0.073 RESID 34 (N): 1.917 0.059 -0.035 -0.286 0.442 0.491 RESID 35 (G): -0.054 ----- -0.174 0.150 ----- 0.591 RESID 36 (K): -1.001 -0.018 0.540 0.326 1.832 -0.062 RESID 37 (G): -4.228 ----- -0.702 -0.292 ----- -0.387 RESID 38 (R): 0.823 -0.082 -0.473 -0.525 -0.403 -0.048 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 32 Average Difference: -0.116 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 37 Average Difference: -0.004 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 37 Average Difference: 0.433 +/- 0.739 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 37 Average Difference: 0.623 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 34 Average Difference: -0.185 +/- 0.705 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 32 Average Difference: -0.235 +/- 0.309 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.579 -0.107 RESID 2 (S): C 174.628 174.628 174.777 -0.149 RESID 2 (S): CA 58.397 58.397 57.923 0.474 RESID 2 (S): CB 63.896 63.896 63.694 0.202 RESID 3 (M): N 122.147 122.147 124.792 -2.645 RESID 3 (M): HA 4.490 4.490 4.372 0.118 RESID 3 (M): C 175.934 175.934 176.399 -0.465 RESID 3 (M): CA 55.552 55.552 54.619 0.933 RESID 3 (M): CB 32.645 32.645 32.006 0.639 RESID 3 (M): H 8.627 8.627 8.640 -0.013 RESID 4 (N): N 119.930 119.930 124.439 -4.509 RESID 4 (N): HA 4.654 4.654 4.665 -0.011 RESID 4 (N): C 174.695 174.695 174.616 0.079 RESID 4 (N): CA 53.237 53.237 53.214 0.023 RESID 4 (N): CB 38.768 38.768 38.288 0.481 RESID 4 (N): H 8.497 8.497 8.731 -0.234 RESID 5 (Q): N 121.523 121.523 123.610 -2.087 RESID 5 (Q): HA 4.593 4.593 4.698 -0.105 RESID 5 (Q): C 173.849 173.849 174.081 -0.232 RESID 5 (Q): CA 53.724 53.724 53.417 0.307 RESID 5 (Q): CB 28.914 28.914 28.797 0.117 RESID 5 (Q): H 8.322 8.322 7.805 0.517 RESID 6 (P): HA 4.378 4.378 4.425 -0.047 RESID 6 (P): C 176.816 176.816 176.810 0.006 RESID 6 (P): CA 63.157 63.157 63.220 -0.063 RESID 6 (P): CB 32.086 32.086 32.010 0.076 RESID 7 (Q): N 121.005 121.005 122.845 -1.840 RESID 7 (Q): HA 4.245 4.245 4.308 -0.063 RESID 7 (Q): C 175.941 175.941 175.749 0.192 RESID 7 (Q): CA 55.785 55.785 55.660 0.125 RESID 7 (Q): CB 29.495 29.495 29.377 0.118 RESID 7 (Q): H 8.576 8.576 8.392 0.184 RESID 8 (R): N 122.928 122.928 122.444 0.484 RESID 8 (R): HA 4.287 4.287 4.405 -0.118 RESID 8 (R): C 176.061 176.061 176.718 -0.657 RESID 8 (R): CA 55.996 55.996 55.209 0.787 RESID 8 (R): CB 30.816 30.816 30.663 0.153 RESID 8 (R): H 8.449 8.449 8.602 -0.153 RESID 9 (M): N 122.430 122.430 118.996 3.434 RESID 9 (M): HA 4.450 4.450 4.524 -0.074 RESID 9 (M): C 175.469 175.469 175.505 -0.036 RESID 9 (M): CA 54.941 54.941 55.893 -0.952 RESID 9 (M): CB 33.058 33.058 32.950 0.108 RESID 9 (M): H 8.471 8.471 8.286 0.185 RESID 10 (A): N 127.153 127.153 125.776 1.377 RESID 10 (A): HA 4.541 4.541 4.686 -0.145 RESID 10 (A): C 175.353 175.353 176.162 -0.809 RESID 10 (A): CA 50.487 50.487 50.424 0.063 RESID 10 (A): CB 18.031 18.031 18.982 -0.951 RESID 10 (A): H 8.398 8.398 8.324 0.074 RESID 11 (P): HA 4.438 4.438 4.306 0.132 RESID 11 (P): C 176.896 176.896 176.473 0.423 RESID 11 (P): CA 62.855 62.855 64.675 -1.820 RESID 11 (P): CB 32.021 32.021 31.888 0.133 RESID 12 (V): N 120.652 120.652 112.934 7.718 RESID 12 (V): HA 4.090 4.090 4.409 -0.319 RESID 12 (V): C 176.825 176.825 174.828 1.997 RESID 12 (V): CA 62.403 62.403 61.066 1.337 RESID 12 (V): CB 32.901 32.901 34.696 -1.795 RESID 12 (V): H 8.373 8.373 7.466 0.907 RESID 13 (G): N 112.483 112.483 108.917 3.566 RESID 13 (G): C 174.515 174.515 175.516 -1.001 RESID 13 (G): CA 45.328 45.328 45.828 -0.500 RESID 13 (G): H 8.605 8.605 8.575 0.030 RESID 14 (T): N 113.531 113.531 115.587 -2.056 RESID 14 (T): HA 4.309 4.309 4.076 0.233 RESID 14 (T): C 174.742 174.742 175.719 -0.977 RESID 14 (T): CA 62.130 62.130 64.933 -2.803 RESID 14 (T): CB 69.981 69.981 69.031 0.950 RESID 14 (T): H 8.164 8.164 8.035 0.129 RESID 15 (D): N 122.439 122.439 119.862 2.577 RESID 15 (D): HA 4.510 4.510 4.450 0.060 RESID 15 (D): C 177.216 177.216 178.366 -1.150 RESID 15 (D): CA 55.262 55.262 57.282 -2.020 RESID 15 (D): CB 40.693 40.693 40.700 -0.007 RESID 15 (D): H 8.537 8.537 8.671 -0.134 RESID 16 (K): N 122.807 122.807 118.917 3.890 RESID 16 (K): HA 4.118 4.118 4.129 -0.011 RESID 16 (K): C 177.430 177.430 179.127 -1.697 RESID 16 (K): CA 57.893 57.893 58.443 -0.549 RESID 16 (K): CB 32.539 32.539 31.958 0.581 RESID 16 (K): H 8.288 8.288 7.563 0.725 RESID 17 (E): N 119.492 119.492 119.461 0.031 RESID 17 (E): HA 4.112 4.112 4.122 -0.010 RESID 17 (E): C 178.007 178.007 179.268 -1.261 RESID 17 (E): CA 58.252 58.252 59.083 -0.831 RESID 17 (E): CB 29.647 29.647 29.451 0.196 RESID 17 (E): H 8.221 8.221 7.788 0.433 RESID 18 (L): N 119.493 119.493 116.171 3.322 RESID 18 (L): HA 4.147 4.147 4.187 -0.040 RESID 18 (L): C 178.359 178.359 178.887 -0.528 RESID 18 (L): CA 56.422 56.422 57.723 -1.301 RESID 18 (L): CB 41.760 41.760 41.014 0.746 RESID 18 (L): H 7.998 7.998 8.145 -0.147 RESID 19 (S): N 114.728 114.728 115.716 -0.988 RESID 19 (S): HA 4.113 4.113 4.101 0.012 RESID 19 (S): C 175.912 175.912 176.189 -0.277 RESID 19 (S): CA 60.881 60.881 61.878 -0.997 RESID 19 (S): CB 63.043 63.043 62.636 0.406 RESID 19 (S): H 8.068 8.068 7.732 0.336 RESID 20 (D): N 121.206 121.206 122.003 -0.797 RESID 20 (D): HA 4.448 4.448 4.289 0.159 RESID 20 (D): C 177.598 177.598 178.581 -0.983 RESID 20 (D): CA 55.995 55.995 57.205 -1.210 RESID 20 (D): CB 40.539 40.539 40.739 -0.200 RESID 20 (D): H 8.301 8.301 7.861 0.440 RESID 21 (L): N 119.944 119.944 119.289 0.655 RESID 21 (L): HA 4.142 4.142 4.602 -0.460 RESID 21 (L): C 177.822 177.822 178.621 -0.799 RESID 21 (L): CA 56.439 56.439 55.498 0.941 RESID 21 (L): CB 42.252 42.252 41.216 1.036 RESID 21 (L): H 7.807 7.807 7.784 0.023 RESID 22 (L): N 119.558 119.558 122.282 -2.724 RESID 22 (L): HA 4.076 4.076 3.996 0.080 RESID 22 (L): C 177.131 177.131 177.975 -0.844 RESID 22 (L): CA 56.055 56.055 58.182 -2.127 RESID 22 (L): CB 41.844 41.844 41.772 0.072 RESID 22 (L): H 7.878 7.878 7.892 -0.014 RESID 23 (D): N 119.509 119.509 119.764 -0.255 RESID 23 (D): HA 4.464 4.464 4.192 0.272 RESID 23 (D): C 177.379 177.379 178.318 -0.939 RESID 23 (D): CA 54.927 54.927 57.396 -2.469 RESID 23 (D): CB 40.739 40.739 40.480 0.259 RESID 23 (D): H 7.990 7.990 7.696 0.294 RESID 24 (F): N 121.219 121.219 117.167 4.052 RESID 24 (F): HA 4.466 4.466 4.282 0.184 RESID 24 (F): C 176.875 176.875 177.391 -0.516 RESID 24 (F): CA 59.229 59.229 59.960 -0.731 RESID 24 (F): CB 39.007 39.007 38.382 0.625 RESID 24 (F): H 8.204 8.204 7.272 0.932 RESID 25 (S): N 115.500 115.500 116.461 -0.961 RESID 25 (S): HA 4.108 4.108 4.631 -0.523 RESID 25 (S): C 175.386 175.386 176.048 -0.662 RESID 25 (S): CA 60.758 60.758 61.134 -0.376 RESID 25 (S): CB 62.998 62.998 63.156 -0.158 RESID 25 (S): H 8.326 8.326 8.035 0.291 RESID 26 (M): N 119.723 119.723 117.304 2.419 RESID 26 (M): HA 4.363 4.363 4.476 -0.113 RESID 26 (M): C 176.450 176.450 177.430 -0.980 RESID 26 (M): CA 55.949 55.949 56.736 -0.787 RESID 26 (M): CB 31.868 31.868 32.539 -0.672 RESID 26 (M): H 7.889 7.889 7.893 -0.004 RESID 27 (M): N 117.872 117.872 119.125 -1.253 RESID 27 (M): HA 4.186 4.186 4.237 -0.051 RESID 27 (M): C 175.341 175.341 176.680 -1.339 RESID 27 (M): CA 56.102 56.102 57.208 -1.105 RESID 27 (M): CB 33.161 33.161 33.460 -0.299 RESID 27 (M): H 7.656 7.656 7.292 0.364 RESID 28 (F): N 118.702 118.702 119.673 -0.971 RESID 28 (F): HA 4.804 4.804 4.408 0.396 RESID 28 (F): C 173.132 173.132 175.065 -1.933 RESID 28 (F): CA 54.795 54.795 57.198 -2.403 RESID 28 (F): CB 38.729 38.729 38.459 0.270 RESID 28 (F): H 7.682 7.682 7.646 0.036 RESID 29 (P): HA 4.461 4.461 4.434 0.027 RESID 29 (P): C 176.360 176.360 176.334 0.026 RESID 29 (P): CA 62.820 62.820 63.252 -0.432 RESID 29 (P): CB 31.581 31.581 32.070 -0.489 RESID 30 (L): N 123.391 123.391 121.640 1.751 RESID 30 (L): HA 4.539 4.539 4.505 0.034 RESID 30 (L): C 175.365 175.365 175.901 -0.536 RESID 30 (L): CA 52.911 52.911 53.575 -0.664 RESID 30 (L): CB 41.673 41.673 41.931 -0.258 RESID 30 (L): H 8.284 8.284 7.732 0.552 RESID 31 (P): HA 4.438 4.438 4.376 0.062 RESID 31 (P): C 176.688 176.688 175.905 0.783 RESID 31 (P): CA 62.880 62.880 62.556 0.324 RESID 31 (P): CB 32.043 32.043 30.929 1.114 RESID 32 (V): N 120.844 120.844 125.334 -4.490 RESID 32 (V): HA 4.140 4.140 4.082 0.058 RESID 32 (V): C 176.579 176.579 175.972 0.607 RESID 32 (V): CA 62.241 62.241 62.090 0.151 RESID 32 (V): CB 32.809 32.809 32.561 0.248 RESID 32 (V): H 8.344 8.344 8.041 0.303 RESID 33 (T): N 118.041 118.041 122.114 -4.073 RESID 33 (T): HA 4.373 4.373 4.439 -0.066 RESID 33 (T): C 174.172 174.172 174.658 -0.486 RESID 33 (T): CA 61.407 61.407 61.596 -0.189 RESID 33 (T): CB 69.891 69.891 67.931 1.960 RESID 33 (T): H 8.326 8.326 8.517 -0.191 RESID 34 (N): N 121.367 121.367 117.457 3.910 RESID 34 (N): HA 4.709 4.709 4.412 0.297 RESID 34 (N): C 175.639 175.639 174.642 0.997 RESID 34 (N): CA 53.218 53.218 54.166 -0.948 RESID 34 (N): CB 38.957 38.957 37.745 1.212 RESID 34 (N): H 8.526 8.526 8.273 0.253 RESID 35 (G): N 109.437 109.437 107.977 1.460 RESID 35 (G): C 174.112 174.112 174.039 0.073 RESID 35 (G): CA 45.370 45.370 44.928 0.442 RESID 35 (G): H 8.449 8.449 8.000 0.449 RESID 36 (K): N 120.614 120.614 122.954 -2.340 RESID 36 (K): HA 4.303 4.303 4.247 0.057 RESID 36 (K): C 177.182 177.182 176.084 1.098 RESID 36 (K): CA 56.300 56.300 56.729 -0.429 RESID 36 (K): CB 32.895 32.895 32.819 0.076 RESID 36 (K): H 8.261 8.261 8.075 0.186 RESID 37 (G): N 110.011 110.011 112.652 -2.641 RESID 37 (G): C 173.463 173.463 173.899 -0.436 RESID 37 (G): CA 45.122 45.122 45.343 -0.220 RESID 37 (G): H 8.484 8.484 8.446 0.038 RESID 38 (R): N 121.698 121.698 120.596 1.102 RESID 38 (R): HA 4.619 4.619 4.247 0.372 RESID 38 (R): C 173.448 173.448 174.383 -0.935 RESID 38 (R): CA 53.702 53.702 55.693 -1.991 RESID 38 (R): CB 30.121 30.121 27.961 2.160 RESID 38 (R): H 8.105 8.105 8.677 -0.572 N HA C CA CB H RESID 3 (M): -2.645 0.118 -0.465 0.933 0.639 -0.013 RESID 4 (N): -4.509 -0.011 0.079 0.023 0.481 -0.234 RESID 5 (Q): -2.087 -0.105 -0.232 0.307 0.117 0.517 RESID 6 (P): ----- -0.047 0.006 -0.063 0.076 ----- RESID 7 (Q): -1.840 -0.063 0.192 0.125 0.118 0.184 RESID 8 (R): 0.484 -0.118 -0.657 0.787 0.153 -0.153 RESID 9 (M): 3.434 -0.074 -0.036 -0.952 0.108 0.185 RESID 10 (A): 1.377 -0.145 -0.809 0.063 -0.951 0.074 RESID 11 (P): ----- 0.132 0.423 -1.820 0.133 ----- RESID 12 (V): 7.718 -0.319 1.997 1.337 -1.795 0.907 RESID 13 (G): 3.566 ----- -1.001 -0.500 ----- 0.030 RESID 14 (T): -2.056 0.233 -0.977 -2.803 0.950 0.129 RESID 15 (D): 2.577 0.060 -1.150 -2.020 -0.007 -0.134 RESID 16 (K): 3.890 -0.011 -1.697 -0.549 0.581 0.725 RESID 17 (E): 0.031 -0.010 -1.261 -0.831 0.196 0.433 RESID 18 (L): 3.322 -0.040 -0.528 -1.301 0.746 -0.147 RESID 19 (S): -0.988 0.012 -0.277 -0.997 0.406 0.336 RESID 20 (D): -0.797 0.159 -0.983 -1.210 -0.200 0.440 RESID 21 (L): 0.655 -0.460 -0.799 0.941 1.036 0.023 RESID 22 (L): -2.724 0.080 -0.844 -2.127 0.072 -0.014 RESID 23 (D): -0.255 0.272 -0.939 -2.469 0.259 0.294 RESID 24 (F): 4.052 0.184 -0.516 -0.731 0.625 0.932 RESID 25 (S): -0.961 -0.523 -0.662 -0.376 -0.158 0.291 RESID 26 (M): 2.419 -0.113 -0.980 -0.787 -0.672 -0.004 RESID 27 (M): -1.253 -0.051 -1.339 -1.105 -0.299 0.364 RESID 28 (F): -0.971 0.396 -1.933 -2.403 0.270 0.036 RESID 29 (P): ----- 0.027 0.026 -0.432 -0.489 ----- RESID 30 (L): 1.751 0.034 -0.536 -0.664 -0.258 0.552 RESID 31 (P): ----- 0.062 0.783 0.324 1.114 ----- RESID 32 (V): -4.490 0.058 0.607 0.151 0.248 0.303 RESID 33 (T): -4.073 -0.066 -0.486 -0.189 1.960 -0.191 RESID 34 (N): 3.910 0.297 0.997 -0.948 1.212 0.253 RESID 35 (G): 1.460 ----- 0.073 0.442 ----- 0.449 RESID 36 (K): -2.340 0.057 1.098 -0.429 0.076 0.186 RESID 37 (G): -2.641 ----- -0.436 -0.220 ----- 0.038 RESID 38 (R): 1.102 0.372 -0.935 -1.991 2.160 -0.572 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 32 Average Difference: -0.222 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 37 Average Difference: -0.009 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 37 Average Difference: 0.388 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 37 Average Difference: 0.595 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.780 ppm Count: 34 Average Difference: -0.268 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 32 Average Difference: -0.194 +/- 0.329 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.469 0.003 RESID 2 (S): C 174.628 174.628 174.625 0.003 RESID 2 (S): CA 58.397 58.397 58.315 0.082 RESID 2 (S): CB 63.896 63.896 63.958 -0.062 RESID 3 (M): N 122.147 122.147 122.358 -0.211 RESID 3 (M): HA 4.490 4.490 4.476 0.014 RESID 3 (M): C 175.934 175.934 175.653 0.281 RESID 3 (M): CA 55.552 55.552 53.924 1.628 RESID 3 (M): CB 32.645 32.645 32.058 0.587 RESID 3 (M): H 8.627 8.627 8.562 0.065 RESID 4 (N): N 119.930 119.930 120.947 -1.017 RESID 4 (N): HA 4.654 4.654 4.696 -0.042 RESID 4 (N): C 174.695 174.695 174.550 0.145 RESID 4 (N): CA 53.237 53.237 53.246 -0.009 RESID 4 (N): CB 38.768 38.768 37.125 1.643 RESID 4 (N): H 8.497 8.497 8.175 0.322 RESID 5 (Q): N 121.523 121.523 123.779 -2.256 RESID 5 (Q): HA 4.593 4.593 4.611 -0.018 RESID 5 (Q): C 173.849 173.849 174.631 -0.782 RESID 5 (Q): CA 53.724 53.724 54.199 -0.475 RESID 5 (Q): CB 28.914 28.914 28.502 0.412 RESID 5 (Q): H 8.322 8.322 8.125 0.197 RESID 6 (P): HA 4.378 4.378 4.436 -0.058 RESID 6 (P): C 176.816 176.816 176.472 0.344 RESID 6 (P): CA 63.157 63.157 62.545 0.612 RESID 6 (P): CB 32.086 32.086 32.263 -0.177 RESID 7 (Q): N 121.005 121.005 118.803 2.202 RESID 7 (Q): HA 4.245 4.245 4.308 -0.063 RESID 7 (Q): C 175.941 175.941 176.102 -0.161 RESID 7 (Q): CA 55.785 55.785 55.350 0.435 RESID 7 (Q): CB 29.495 29.495 29.340 0.155 RESID 7 (Q): H 8.576 8.576 8.344 0.232 RESID 8 (R): N 122.928 122.928 121.079 1.849 RESID 8 (R): HA 4.287 4.287 4.173 0.114 RESID 8 (R): C 176.061 176.061 176.159 -0.098 RESID 8 (R): CA 55.996 55.996 56.829 -0.833 RESID 8 (R): CB 30.816 30.816 29.316 1.500 RESID 8 (R): H 8.449 8.449 8.520 -0.071 RESID 9 (M): N 122.430 122.430 123.049 -0.619 RESID 9 (M): HA 4.450 4.450 4.767 -0.317 RESID 9 (M): C 175.469 175.469 176.131 -0.662 RESID 9 (M): CA 54.941 54.941 54.645 0.296 RESID 9 (M): CB 33.058 33.058 34.253 -1.195 RESID 9 (M): H 8.471 8.471 8.335 0.136 RESID 10 (A): N 127.153 127.153 124.688 2.465 RESID 10 (A): HA 4.541 4.541 4.731 -0.190 RESID 10 (A): C 175.353 175.353 176.888 -1.535 RESID 10 (A): CA 50.487 50.487 50.517 -0.030 RESID 10 (A): CB 18.031 18.031 18.413 -0.382 RESID 10 (A): H 8.398 8.398 8.337 0.061 RESID 11 (P): HA 4.438 4.438 4.436 0.002 RESID 11 (P): C 176.896 176.896 176.668 0.228 RESID 11 (P): CA 62.855 62.855 63.796 -0.941 RESID 11 (P): CB 32.021 32.021 32.222 -0.202 RESID 12 (V): N 120.652 120.652 118.679 1.973 RESID 12 (V): HA 4.090 4.090 4.244 -0.154 RESID 12 (V): C 176.825 176.825 175.782 1.043 RESID 12 (V): CA 62.403 62.403 61.065 1.338 RESID 12 (V): CB 32.901 32.901 32.993 -0.092 RESID 12 (V): H 8.373 8.373 7.417 0.956 RESID 13 (G): N 112.483 112.483 114.514 -2.031 RESID 13 (G): C 174.515 174.515 175.284 -0.769 RESID 13 (G): CA 45.328 45.328 45.574 -0.246 RESID 13 (G): H 8.605 8.605 8.402 0.203 RESID 14 (T): N 113.531 113.531 118.031 -4.500 RESID 14 (T): HA 4.309 4.309 4.326 -0.017 RESID 14 (T): C 174.742 174.742 175.324 -0.582 RESID 14 (T): CA 62.130 62.130 64.686 -2.556 RESID 14 (T): CB 69.981 69.981 68.424 1.557 RESID 14 (T): H 8.164 8.164 8.301 -0.137 RESID 15 (D): N 122.439 122.439 120.534 1.905 RESID 15 (D): HA 4.510 4.510 4.367 0.143 RESID 15 (D): C 177.216 177.216 178.083 -0.867 RESID 15 (D): CA 55.262 55.262 57.683 -2.421 RESID 15 (D): CB 40.693 40.693 40.735 -0.042 RESID 15 (D): H 8.537 8.537 8.716 -0.179 RESID 16 (K): N 122.807 122.807 118.069 4.738 RESID 16 (K): HA 4.118 4.118 4.157 -0.039 RESID 16 (K): C 177.430 177.430 179.314 -1.884 RESID 16 (K): CA 57.893 57.893 58.193 -0.300 RESID 16 (K): CB 32.539 32.539 31.993 0.546 RESID 16 (K): H 8.288 8.288 7.560 0.728 RESID 17 (E): N 119.492 119.492 120.280 -0.788 RESID 17 (E): HA 4.112 4.112 4.101 0.011 RESID 17 (E): C 178.007 178.007 178.943 -0.936 RESID 17 (E): CA 58.252 58.252 59.407 -1.155 RESID 17 (E): CB 29.647 29.647 29.719 -0.072 RESID 17 (E): H 8.221 8.221 7.542 0.679 RESID 18 (L): N 119.493 119.493 117.894 1.599 RESID 18 (L): HA 4.147 4.147 4.128 0.019 RESID 18 (L): C 178.359 178.359 179.188 -0.829 RESID 18 (L): CA 56.422 56.422 58.101 -1.679 RESID 18 (L): CB 41.760 41.760 41.273 0.487 RESID 18 (L): H 7.998 7.998 7.879 0.119 RESID 19 (S): N 114.728 114.728 114.280 0.448 RESID 19 (S): HA 4.113 4.113 4.121 -0.008 RESID 19 (S): C 175.912 175.912 176.329 -0.417 RESID 19 (S): CA 60.881 60.881 61.542 -0.661 RESID 19 (S): CB 63.043 63.043 62.786 0.257 RESID 19 (S): H 8.068 8.068 8.009 0.059 RESID 20 (D): N 121.206 121.206 121.753 -0.547 RESID 20 (D): HA 4.448 4.448 4.437 0.011 RESID 20 (D): C 177.598 177.598 178.351 -0.753 RESID 20 (D): CA 55.995 55.995 56.759 -0.764 RESID 20 (D): CB 40.539 40.539 41.097 -0.558 RESID 20 (D): H 8.301 8.301 7.581 0.720 RESID 21 (L): N 119.944 119.944 119.325 0.619 RESID 21 (L): HA 4.142 4.142 4.541 -0.399 RESID 21 (L): C 177.822 177.822 178.239 -0.417 RESID 21 (L): CA 56.439 56.439 56.059 0.380 RESID 21 (L): CB 42.252 42.252 41.469 0.783 RESID 21 (L): H 7.807 7.807 8.080 -0.273 RESID 22 (L): N 119.558 119.558 121.730 -2.172 RESID 22 (L): HA 4.076 4.076 3.976 0.100 RESID 22 (L): C 177.131 177.131 178.145 -1.014 RESID 22 (L): CA 56.055 56.055 58.062 -2.007 RESID 22 (L): CB 41.844 41.844 41.519 0.325 RESID 22 (L): H 7.878 7.878 7.837 0.041 RESID 23 (D): N 119.509 119.509 119.498 0.011 RESID 23 (D): HA 4.464 4.464 4.211 0.253 RESID 23 (D): C 177.379 177.379 178.371 -0.992 RESID 23 (D): CA 54.927 54.927 57.438 -2.511 RESID 23 (D): CB 40.739 40.739 40.472 0.267 RESID 23 (D): H 7.990 7.990 7.648 0.342 RESID 24 (F): N 121.219 121.219 116.761 4.458 RESID 24 (F): HA 4.466 4.466 4.218 0.248 RESID 24 (F): C 176.875 176.875 177.831 -0.956 RESID 24 (F): CA 59.229 59.229 60.114 -0.885 RESID 24 (F): CB 39.007 39.007 38.214 0.793 RESID 24 (F): H 8.204 8.204 7.244 0.960 RESID 25 (S): N 115.500 115.500 116.130 -0.630 RESID 25 (S): HA 4.108 4.108 4.669 -0.561 RESID 25 (S): C 175.386 175.386 176.676 -1.290 RESID 25 (S): CA 60.758 60.758 61.849 -1.091 RESID 25 (S): CB 62.998 62.998 63.237 -0.239 RESID 25 (S): H 8.326 8.326 8.036 0.290 RESID 26 (M): N 119.723 119.723 119.102 0.621 RESID 26 (M): HA 4.363 4.363 4.509 -0.146 RESID 26 (M): C 176.450 176.450 177.557 -1.107 RESID 26 (M): CA 55.949 55.949 57.210 -1.261 RESID 26 (M): CB 31.868 31.868 32.291 -0.423 RESID 26 (M): H 7.889 7.889 8.036 -0.147 RESID 27 (M): N 117.872 117.872 119.679 -1.807 RESID 27 (M): HA 4.186 4.186 4.237 -0.051 RESID 27 (M): C 175.341 175.341 176.645 -1.304 RESID 27 (M): CA 56.102 56.102 57.266 -1.164 RESID 27 (M): CB 33.161 33.161 33.340 -0.179 RESID 27 (M): H 7.656 7.656 7.414 0.242 RESID 28 (F): N 118.702 118.702 119.284 -0.582 RESID 28 (F): HA 4.804 4.804 4.450 0.354 RESID 28 (F): C 173.132 173.132 175.136 -2.004 RESID 28 (F): CA 54.795 54.795 57.000 -2.205 RESID 28 (F): CB 38.729 38.729 38.247 0.482 RESID 28 (F): H 7.682 7.682 7.684 -0.002 RESID 29 (P): HA 4.461 4.461 4.411 0.050 RESID 29 (P): C 176.360 176.360 176.218 0.142 RESID 29 (P): CA 62.820 62.820 63.311 -0.491 RESID 29 (P): CB 31.581 31.581 31.813 -0.232 RESID 30 (L): N 123.391 123.391 121.321 2.070 RESID 30 (L): HA 4.539 4.539 4.514 0.025 RESID 30 (L): C 175.365 175.365 176.257 -0.892 RESID 30 (L): CA 52.911 52.911 53.716 -0.805 RESID 30 (L): CB 41.673 41.673 41.904 -0.231 RESID 30 (L): H 8.284 8.284 7.742 0.542 RESID 31 (P): HA 4.438 4.438 4.421 0.017 RESID 31 (P): C 176.688 176.688 175.795 0.893 RESID 31 (P): CA 62.880 62.880 62.472 0.408 RESID 31 (P): CB 32.043 32.043 30.250 1.793 RESID 32 (V): N 120.844 120.844 124.667 -3.823 RESID 32 (V): HA 4.140 4.140 3.960 0.180 RESID 32 (V): C 176.579 176.579 176.645 -0.066 RESID 32 (V): CA 62.241 62.241 62.576 -0.335 RESID 32 (V): CB 32.809 32.809 32.798 0.011 RESID 32 (V): H 8.344 8.344 7.950 0.394 RESID 33 (T): N 118.041 118.041 122.554 -4.513 RESID 33 (T): HA 4.373 4.373 4.180 0.193 RESID 33 (T): C 174.172 174.172 175.097 -0.925 RESID 33 (T): CA 61.407 61.407 64.113 -2.706 RESID 33 (T): CB 69.891 69.891 69.273 0.618 RESID 33 (T): H 8.326 8.326 8.566 -0.240 RESID 34 (N): N 121.367 121.367 116.167 5.200 RESID 34 (N): HA 4.709 4.709 4.675 0.034 RESID 34 (N): C 175.639 175.639 174.741 0.898 RESID 34 (N): CA 53.218 53.218 52.833 0.385 RESID 34 (N): CB 38.957 38.957 38.792 0.165 RESID 34 (N): H 8.526 8.526 7.915 0.611 RESID 35 (G): N 109.437 109.437 110.072 -0.635 RESID 35 (G): C 174.112 174.112 174.679 -0.567 RESID 35 (G): CA 45.370 45.370 45.558 -0.188 RESID 35 (G): H 8.449 8.449 8.298 0.151 RESID 36 (K): N 120.614 120.614 124.033 -3.419 RESID 36 (K): HA 4.303 4.303 4.267 0.036 RESID 36 (K): C 177.182 177.182 176.562 0.620 RESID 36 (K): CA 56.300 56.300 56.284 0.016 RESID 36 (K): CB 32.895 32.895 32.082 0.813 RESID 36 (K): H 8.261 8.261 7.983 0.278 RESID 37 (G): N 110.011 110.011 112.598 -2.587 RESID 37 (G): C 173.463 173.463 174.282 -0.819 RESID 37 (G): CA 45.122 45.122 45.413 -0.291 RESID 37 (G): H 8.484 8.484 8.681 -0.197 RESID 38 (R): N 121.698 121.698 123.319 -1.621 RESID 38 (R): HA 4.619 4.619 4.841 -0.222 RESID 38 (R): C 173.448 173.448 174.243 -0.795 RESID 38 (R): CA 53.702 53.702 53.639 0.063 RESID 38 (R): CB 30.121 30.121 30.077 0.044 RESID 38 (R): H 8.105 8.105 7.957 0.148 N HA C CA CB H RESID 3 (M): -0.211 0.014 0.281 1.628 0.587 0.065 RESID 4 (N): -1.017 -0.042 0.145 -0.009 1.643 0.322 RESID 5 (Q): -2.256 -0.018 -0.782 -0.475 0.412 0.197 RESID 6 (P): ----- -0.058 0.344 0.612 -0.177 ----- RESID 7 (Q): 2.202 -0.063 -0.161 0.435 0.155 0.232 RESID 8 (R): 1.849 0.114 -0.098 -0.833 1.500 -0.071 RESID 9 (M): -0.619 -0.317 -0.662 0.296 -1.195 0.136 RESID 10 (A): 2.465 -0.190 -1.535 -0.030 -0.382 0.061 RESID 11 (P): ----- 0.002 0.228 -0.941 -0.202 ----- RESID 12 (V): 1.973 -0.154 1.043 1.338 -0.092 0.956 RESID 13 (G): -2.031 ----- -0.769 -0.246 ----- 0.203 RESID 14 (T): -4.500 -0.017 -0.582 -2.556 1.557 -0.137 RESID 15 (D): 1.905 0.143 -0.867 -2.421 -0.042 -0.179 RESID 16 (K): 4.738 -0.039 -1.884 -0.300 0.546 0.728 RESID 17 (E): -0.788 0.011 -0.936 -1.155 -0.072 0.679 RESID 18 (L): 1.599 0.019 -0.829 -1.679 0.487 0.119 RESID 19 (S): 0.448 -0.008 -0.417 -0.661 0.257 0.059 RESID 20 (D): -0.547 0.011 -0.753 -0.764 -0.558 0.720 RESID 21 (L): 0.619 -0.399 -0.417 0.380 0.783 -0.273 RESID 22 (L): -2.172 0.100 -1.014 -2.007 0.325 0.041 RESID 23 (D): 0.011 0.253 -0.992 -2.511 0.267 0.342 RESID 24 (F): 4.458 0.248 -0.956 -0.885 0.793 0.960 RESID 25 (S): -0.630 -0.561 -1.290 -1.091 -0.239 0.290 RESID 26 (M): 0.621 -0.146 -1.107 -1.261 -0.423 -0.147 RESID 27 (M): -1.807 -0.051 -1.304 -1.164 -0.179 0.242 RESID 28 (F): -0.582 0.354 -2.004 -2.205 0.482 -0.002 RESID 29 (P): ----- 0.050 0.142 -0.491 -0.232 ----- RESID 30 (L): 2.070 0.025 -0.892 -0.805 -0.231 0.542 RESID 31 (P): ----- 0.017 0.893 0.408 1.793 ----- RESID 32 (V): -3.823 0.180 -0.066 -0.335 0.011 0.394 RESID 33 (T): -4.513 0.193 -0.925 -2.706 0.618 -0.240 RESID 34 (N): 5.200 0.034 0.898 0.385 0.165 0.611 RESID 35 (G): -0.635 ----- -0.567 -0.188 ----- 0.151 RESID 36 (K): -3.419 0.036 0.620 0.016 0.813 0.278 RESID 37 (G): -2.587 ----- -0.819 -0.291 ----- -0.197 RESID 38 (R): -1.621 -0.222 -0.795 0.063 0.044 0.148 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 32 Average Difference: 0.112 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 37 Average Difference: 0.008 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 37 Average Difference: 0.509 +/- 0.741 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 37 Average Difference: 0.605 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.703 ppm Count: 34 Average Difference: -0.269 +/- 0.659 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 32 Average Difference: -0.226 +/- 0.333 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.772 -0.300 RESID 2 (S): C 174.628 174.628 174.035 0.593 RESID 2 (S): CA 58.397 58.397 58.912 -0.515 RESID 2 (S): CB 63.896 63.896 62.546 1.350 RESID 3 (M): N 122.147 122.147 120.403 1.744 RESID 3 (M): HA 4.490 4.490 4.457 0.033 RESID 3 (M): C 175.934 175.934 175.697 0.237 RESID 3 (M): CA 55.552 55.552 55.782 -0.230 RESID 3 (M): CB 32.645 32.645 34.223 -1.578 RESID 3 (M): H 8.627 8.627 8.077 0.550 RESID 4 (N): N 119.930 119.930 119.032 0.898 RESID 4 (N): HA 4.654 4.654 4.406 0.248 RESID 4 (N): C 174.695 174.695 174.336 0.359 RESID 4 (N): CA 53.237 53.237 53.871 -0.634 RESID 4 (N): CB 38.768 38.768 37.434 1.334 RESID 4 (N): H 8.497 8.497 8.402 0.095 RESID 5 (Q): N 121.523 121.523 121.842 -0.319 RESID 5 (Q): HA 4.593 4.593 4.499 0.094 RESID 5 (Q): C 173.849 173.849 174.592 -0.743 RESID 5 (Q): CA 53.724 53.724 54.830 -1.106 RESID 5 (Q): CB 28.914 28.914 28.725 0.189 RESID 5 (Q): H 8.322 8.322 8.228 0.094 RESID 6 (P): HA 4.378 4.378 4.455 -0.078 RESID 6 (P): C 176.816 176.816 176.567 0.249 RESID 6 (P): CA 63.157 63.157 62.633 0.524 RESID 6 (P): CB 32.086 32.086 32.356 -0.270 RESID 7 (Q): N 121.005 121.005 118.629 2.376 RESID 7 (Q): HA 4.245 4.245 4.228 0.017 RESID 7 (Q): C 175.941 175.941 175.767 0.174 RESID 7 (Q): CA 55.785 55.785 55.455 0.330 RESID 7 (Q): CB 29.495 29.495 29.321 0.174 RESID 7 (Q): H 8.576 8.576 8.235 0.341 RESID 8 (R): N 122.928 122.928 120.265 2.663 RESID 8 (R): HA 4.287 4.287 4.225 0.062 RESID 8 (R): C 176.061 176.061 175.959 0.102 RESID 8 (R): CA 55.996 55.996 56.008 -0.012 RESID 8 (R): CB 30.816 30.816 29.734 1.082 RESID 8 (R): H 8.449 8.449 8.575 -0.126 RESID 9 (M): N 122.430 122.430 122.745 -0.315 RESID 9 (M): HA 4.450 4.450 4.404 0.046 RESID 9 (M): C 175.469 175.469 176.580 -1.111 RESID 9 (M): CA 54.941 54.941 54.972 -0.031 RESID 9 (M): CB 33.058 33.058 32.127 0.931 RESID 9 (M): H 8.471 8.471 8.302 0.169 RESID 10 (A): N 127.153 127.153 129.160 -2.007 RESID 10 (A): HA 4.541 4.541 4.452 0.089 RESID 10 (A): C 175.353 175.353 176.648 -1.295 RESID 10 (A): CA 50.487 50.487 50.565 -0.078 RESID 10 (A): CB 18.031 18.031 18.785 -0.754 RESID 10 (A): H 8.398 8.398 8.285 0.113 RESID 11 (P): HA 4.438 4.438 4.308 0.130 RESID 11 (P): C 176.896 176.896 176.801 0.095 RESID 11 (P): CA 62.855 62.855 63.879 -1.024 RESID 11 (P): CB 32.021 32.021 32.139 -0.118 RESID 12 (V): N 120.652 120.652 115.776 4.876 RESID 12 (V): HA 4.090 4.090 4.239 -0.149 RESID 12 (V): C 176.825 176.825 174.606 2.219 RESID 12 (V): CA 62.403 62.403 61.428 0.975 RESID 12 (V): CB 32.901 32.901 34.296 -1.395 RESID 12 (V): H 8.373 8.373 7.498 0.875 RESID 13 (G): N 112.483 112.483 114.593 -2.110 RESID 13 (G): C 174.515 174.515 174.676 -0.161 RESID 13 (G): CA 45.328 45.328 46.556 -1.228 RESID 13 (G): H 8.605 8.605 8.431 0.174 RESID 14 (T): N 113.531 113.531 117.440 -3.909 RESID 14 (T): HA 4.309 4.309 3.990 0.319 RESID 14 (T): C 174.742 174.742 175.731 -0.989 RESID 14 (T): CA 62.130 62.130 64.927 -2.797 RESID 14 (T): CB 69.981 69.981 68.768 1.213 RESID 14 (T): H 8.164 8.164 8.112 0.052 RESID 15 (D): N 122.439 122.439 119.264 3.175 RESID 15 (D): HA 4.510 4.510 4.395 0.115 RESID 15 (D): C 177.216 177.216 178.456 -1.240 RESID 15 (D): CA 55.262 55.262 57.764 -2.502 RESID 15 (D): CB 40.693 40.693 40.715 -0.022 RESID 15 (D): H 8.537 8.537 8.699 -0.162 RESID 16 (K): N 122.807 122.807 118.447 4.360 RESID 16 (K): HA 4.118 4.118 4.075 0.043 RESID 16 (K): C 177.430 177.430 179.247 -1.817 RESID 16 (K): CA 57.893 57.893 58.681 -0.788 RESID 16 (K): CB 32.539 32.539 32.045 0.494 RESID 16 (K): H 8.288 8.288 7.638 0.650 RESID 17 (E): N 119.492 119.492 119.112 0.380 RESID 17 (E): HA 4.112 4.112 4.202 -0.090 RESID 17 (E): C 178.007 178.007 179.083 -1.076 RESID 17 (E): CA 58.252 58.252 58.632 -0.380 RESID 17 (E): CB 29.647 29.647 29.562 0.085 RESID 17 (E): H 8.221 8.221 7.450 0.771 RESID 18 (L): N 119.493 119.493 117.738 1.755 RESID 18 (L): HA 4.147 4.147 4.287 -0.140 RESID 18 (L): C 178.359 178.359 179.357 -0.998 RESID 18 (L): CA 56.422 56.422 58.001 -1.579 RESID 18 (L): CB 41.760 41.760 41.177 0.583 RESID 18 (L): H 7.998 7.998 8.242 -0.244 RESID 19 (S): N 114.728 114.728 114.520 0.208 RESID 19 (S): HA 4.113 4.113 4.153 -0.040 RESID 19 (S): C 175.912 175.912 176.225 -0.313 RESID 19 (S): CA 60.881 60.881 61.466 -0.585 RESID 19 (S): CB 63.043 63.043 62.642 0.401 RESID 19 (S): H 8.068 8.068 7.897 0.171 RESID 20 (D): N 121.206 121.206 121.834 -0.628 RESID 20 (D): HA 4.448 4.448 4.462 -0.014 RESID 20 (D): C 177.598 177.598 178.291 -0.693 RESID 20 (D): CA 55.995 55.995 56.358 -0.362 RESID 20 (D): CB 40.539 40.539 41.184 -0.645 RESID 20 (D): H 8.301 8.301 7.577 0.724 RESID 21 (L): N 119.944 119.944 119.790 0.154 RESID 21 (L): HA 4.142 4.142 4.453 -0.311 RESID 21 (L): C 177.822 177.822 178.353 -0.531 RESID 21 (L): CA 56.439 56.439 56.687 -0.248 RESID 21 (L): CB 42.252 42.252 41.367 0.884 RESID 21 (L): H 7.807 7.807 8.088 -0.281 RESID 22 (L): N 119.558 119.558 121.346 -1.788 RESID 22 (L): HA 4.076 4.076 3.994 0.082 RESID 22 (L): C 177.131 177.131 177.928 -0.797 RESID 22 (L): CA 56.055 56.055 58.117 -2.062 RESID 22 (L): CB 41.844 41.844 41.504 0.340 RESID 22 (L): H 7.878 7.878 7.971 -0.093 RESID 23 (D): N 119.509 119.509 119.415 0.094 RESID 23 (D): HA 4.464 4.464 4.218 0.246 RESID 23 (D): C 177.379 177.379 178.503 -1.124 RESID 23 (D): CA 54.927 54.927 57.463 -2.536 RESID 23 (D): CB 40.739 40.739 40.561 0.178 RESID 23 (D): H 7.990 7.990 7.519 0.471 RESID 24 (F): N 121.219 121.219 117.617 3.602 RESID 24 (F): HA 4.466 4.466 4.168 0.298 RESID 24 (F): C 176.875 176.875 178.022 -1.147 RESID 24 (F): CA 59.229 59.229 60.023 -0.794 RESID 24 (F): CB 39.007 39.007 38.056 0.951 RESID 24 (F): H 8.204 8.204 7.485 0.719 RESID 25 (S): N 115.500 115.500 115.963 -0.463 RESID 25 (S): HA 4.108 4.108 4.652 -0.544 RESID 25 (S): C 175.386 175.386 176.117 -0.731 RESID 25 (S): CA 60.758 60.758 61.582 -0.824 RESID 25 (S): CB 62.998 62.998 63.286 -0.288 RESID 25 (S): H 8.326 8.326 8.014 0.312 RESID 26 (M): N 119.723 119.723 117.058 2.665 RESID 26 (M): HA 4.363 4.363 4.670 -0.307 RESID 26 (M): C 176.450 176.450 177.249 -0.799 RESID 26 (M): CA 55.949 55.949 56.416 -0.467 RESID 26 (M): CB 31.868 31.868 32.792 -0.924 RESID 26 (M): H 7.889 7.889 7.818 0.071 RESID 27 (M): N 117.872 117.872 118.999 -1.127 RESID 27 (M): HA 4.186 4.186 4.308 -0.122 RESID 27 (M): C 175.341 175.341 176.798 -1.457 RESID 27 (M): CA 56.102 56.102 57.269 -1.167 RESID 27 (M): CB 33.161 33.161 33.395 -0.234 RESID 27 (M): H 7.656 7.656 7.539 0.117 RESID 28 (F): N 118.702 118.702 121.620 -2.918 RESID 28 (F): HA 4.804 4.804 4.446 0.358 RESID 28 (F): C 173.132 173.132 175.137 -2.005 RESID 28 (F): CA 54.795 54.795 57.060 -2.265 RESID 28 (F): CB 38.729 38.729 38.266 0.463 RESID 28 (F): H 7.682 7.682 7.773 -0.091 RESID 29 (P): HA 4.461 4.461 4.377 0.084 RESID 29 (P): C 176.360 176.360 176.500 -0.140 RESID 29 (P): CA 62.820 62.820 63.372 -0.552 RESID 29 (P): CB 31.581 31.581 31.991 -0.410 RESID 30 (L): N 123.391 123.391 121.193 2.198 RESID 30 (L): HA 4.539 4.539 4.522 0.017 RESID 30 (L): C 175.365 175.365 176.160 -0.795 RESID 30 (L): CA 52.911 52.911 53.640 -0.729 RESID 30 (L): CB 41.673 41.673 41.818 -0.145 RESID 30 (L): H 8.284 8.284 7.721 0.563 RESID 31 (P): HA 4.438 4.438 4.486 -0.048 RESID 31 (P): C 176.688 176.688 175.852 0.836 RESID 31 (P): CA 62.880 62.880 62.228 0.652 RESID 31 (P): CB 32.043 32.043 30.593 1.450 RESID 32 (V): N 120.844 120.844 125.736 -4.892 RESID 32 (V): HA 4.140 4.140 3.926 0.214 RESID 32 (V): C 176.579 176.579 175.877 0.702 RESID 32 (V): CA 62.241 62.241 62.555 -0.314 RESID 32 (V): CB 32.809 32.809 32.275 0.534 RESID 32 (V): H 8.344 8.344 7.938 0.406 RESID 33 (T): N 118.041 118.041 123.072 -5.031 RESID 33 (T): HA 4.373 4.373 4.339 0.034 RESID 33 (T): C 174.172 174.172 174.608 -0.436 RESID 33 (T): CA 61.407 61.407 61.895 -0.488 RESID 33 (T): CB 69.891 69.891 67.267 2.624 RESID 33 (T): H 8.326 8.326 8.208 0.118 RESID 34 (N): N 121.367 121.367 118.536 2.831 RESID 34 (N): HA 4.709 4.709 4.390 0.319 RESID 34 (N): C 175.639 175.639 176.029 -0.390 RESID 34 (N): CA 53.218 53.218 54.479 -1.261 RESID 34 (N): CB 38.957 38.957 37.228 1.729 RESID 34 (N): H 8.526 8.526 8.265 0.261 RESID 35 (G): N 109.437 109.437 107.136 2.301 RESID 35 (G): C 174.112 174.112 174.680 -0.568 RESID 35 (G): CA 45.370 45.370 45.776 -0.406 RESID 35 (G): H 8.449 8.449 8.089 0.360 RESID 36 (K): N 120.614 120.614 120.916 -0.302 RESID 36 (K): HA 4.303 4.303 4.508 -0.205 RESID 36 (K): C 177.182 177.182 175.856 1.326 RESID 36 (K): CA 56.300 56.300 55.130 1.170 RESID 36 (K): CB 32.895 32.895 34.787 -1.892 RESID 36 (K): H 8.261 8.261 7.516 0.745 RESID 37 (G): N 110.011 110.011 110.715 -0.704 RESID 37 (G): C 173.463 173.463 174.408 -0.945 RESID 37 (G): CA 45.122 45.122 45.260 -0.138 RESID 37 (G): H 8.484 8.484 8.575 -0.091 RESID 38 (R): N 121.698 121.698 121.822 -0.124 RESID 38 (R): HA 4.619 4.619 4.124 0.495 RESID 38 (R): C 173.448 173.448 174.565 -1.117 RESID 38 (R): CA 53.702 53.702 54.903 -1.200 RESID 38 (R): CB 30.121 30.121 27.089 3.032 RESID 38 (R): H 8.105 8.105 8.081 0.024 N HA C CA CB H RESID 3 (M): 1.744 0.033 0.237 -0.230 -1.578 0.550 RESID 4 (N): 0.898 0.248 0.359 -0.634 1.334 0.095 RESID 5 (Q): -0.319 0.094 -0.743 -1.106 0.189 0.094 RESID 6 (P): ----- -0.078 0.249 0.524 -0.270 ----- RESID 7 (Q): 2.376 0.017 0.174 0.330 0.174 0.341 RESID 8 (R): 2.663 0.062 0.102 -0.012 1.082 -0.126 RESID 9 (M): -0.315 0.046 -1.111 -0.031 0.931 0.169 RESID 10 (A): -2.007 0.089 -1.295 -0.078 -0.754 0.113 RESID 11 (P): ----- 0.130 0.095 -1.024 -0.118 ----- RESID 12 (V): 4.876 -0.149 2.219 0.975 -1.395 0.875 RESID 13 (G): -2.110 ----- -0.161 -1.228 ----- 0.174 RESID 14 (T): -3.909 0.319 -0.989 -2.797 1.213 0.052 RESID 15 (D): 3.175 0.115 -1.240 -2.502 -0.022 -0.162 RESID 16 (K): 4.360 0.043 -1.817 -0.788 0.494 0.650 RESID 17 (E): 0.380 -0.090 -1.076 -0.380 0.085 0.771 RESID 18 (L): 1.755 -0.140 -0.998 -1.579 0.583 -0.244 RESID 19 (S): 0.208 -0.040 -0.313 -0.585 0.401 0.171 RESID 20 (D): -0.628 -0.014 -0.693 -0.362 -0.645 0.724 RESID 21 (L): 0.154 -0.311 -0.531 -0.248 0.884 -0.281 RESID 22 (L): -1.788 0.082 -0.797 -2.062 0.340 -0.093 RESID 23 (D): 0.094 0.246 -1.124 -2.536 0.178 0.471 RESID 24 (F): 3.602 0.298 -1.147 -0.794 0.951 0.719 RESID 25 (S): -0.463 -0.544 -0.731 -0.824 -0.288 0.312 RESID 26 (M): 2.665 -0.307 -0.799 -0.467 -0.924 0.071 RESID 27 (M): -1.127 -0.122 -1.457 -1.167 -0.234 0.117 RESID 28 (F): -2.918 0.358 -2.005 -2.265 0.463 -0.091 RESID 29 (P): ----- 0.084 -0.140 -0.552 -0.410 ----- RESID 30 (L): 2.198 0.017 -0.795 -0.729 -0.145 0.563 RESID 31 (P): ----- -0.048 0.836 0.652 1.450 ----- RESID 32 (V): -4.892 0.214 0.702 -0.314 0.534 0.406 RESID 33 (T): -5.031 0.034 -0.436 -0.488 2.624 0.118 RESID 34 (N): 2.831 0.319 -0.390 -1.261 1.729 0.261 RESID 35 (G): 2.301 ----- -0.568 -0.406 ----- 0.360 RESID 36 (K): -0.302 -0.205 1.326 1.170 -1.892 0.745 RESID 37 (G): -0.704 ----- -0.945 -0.138 ----- -0.091 RESID 38 (R): -0.124 0.495 -1.117 -1.200 3.032 0.024 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 32 Average Difference: -0.301 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 37 Average Difference: -0.037 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 37 Average Difference: 0.447 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 37 Average Difference: 0.693 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 34 Average Difference: -0.334 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 32 Average Difference: -0.245 +/- 0.323 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.431 0.041 RESID 2 (S): C 174.628 174.628 174.604 0.024 RESID 2 (S): CA 58.397 58.397 58.559 -0.162 RESID 2 (S): CB 63.896 63.896 64.415 -0.519 RESID 3 (M): N 122.147 122.147 120.534 1.613 RESID 3 (M): HA 4.490 4.490 4.226 0.264 RESID 3 (M): C 175.934 175.934 175.150 0.784 RESID 3 (M): CA 55.552 55.552 55.173 0.379 RESID 3 (M): CB 32.645 32.645 30.960 1.685 RESID 3 (M): H 8.627 8.627 8.429 0.198 RESID 4 (N): N 119.930 119.930 120.510 -0.580 RESID 4 (N): HA 4.654 4.654 4.815 -0.161 RESID 4 (N): C 174.695 174.695 174.931 -0.236 RESID 4 (N): CA 53.237 53.237 53.042 0.195 RESID 4 (N): CB 38.768 38.768 38.056 0.713 RESID 4 (N): H 8.497 8.497 8.290 0.207 RESID 5 (Q): N 121.523 121.523 121.909 -0.386 RESID 5 (Q): HA 4.593 4.593 4.587 0.006 RESID 5 (Q): C 173.849 173.849 174.453 -0.604 RESID 5 (Q): CA 53.724 53.724 54.146 -0.422 RESID 5 (Q): CB 28.914 28.914 28.473 0.441 RESID 5 (Q): H 8.322 8.322 7.711 0.611 RESID 6 (P): HA 4.378 4.378 4.390 -0.012 RESID 6 (P): C 176.816 176.816 176.646 0.170 RESID 6 (P): CA 63.157 63.157 62.671 0.486 RESID 6 (P): CB 32.086 32.086 32.399 -0.313 RESID 7 (Q): N 121.005 121.005 120.537 0.468 RESID 7 (Q): HA 4.245 4.245 4.060 0.185 RESID 7 (Q): C 175.941 175.941 176.240 -0.299 RESID 7 (Q): CA 55.785 55.785 56.521 -0.736 RESID 7 (Q): CB 29.495 29.495 28.644 0.851 RESID 7 (Q): H 8.576 8.576 8.422 0.154 RESID 8 (R): N 122.928 122.928 124.521 -1.593 RESID 8 (R): HA 4.287 4.287 4.207 0.080 RESID 8 (R): C 176.061 176.061 176.621 -0.560 RESID 8 (R): CA 55.996 55.996 56.253 -0.257 RESID 8 (R): CB 30.816 30.816 30.555 0.261 RESID 8 (R): H 8.449 8.449 8.483 -0.034 RESID 9 (M): N 122.430 122.430 122.749 -0.319 RESID 9 (M): HA 4.450 4.450 4.405 0.045 RESID 9 (M): C 175.469 175.469 176.844 -1.375 RESID 9 (M): CA 54.941 54.941 55.355 -0.414 RESID 9 (M): CB 33.058 33.058 33.054 0.004 RESID 9 (M): H 8.471 8.471 8.226 0.245 RESID 10 (A): N 127.153 127.153 127.462 -0.309 RESID 10 (A): HA 4.541 4.541 4.372 0.169 RESID 10 (A): C 175.353 175.353 177.104 -1.751 RESID 10 (A): CA 50.487 50.487 50.988 -0.501 RESID 10 (A): CB 18.031 18.031 18.671 -0.640 RESID 10 (A): H 8.398 8.398 8.264 0.134 RESID 11 (P): HA 4.438 4.438 4.381 0.057 RESID 11 (P): C 176.896 176.896 176.736 0.160 RESID 11 (P): CA 62.855 62.855 63.766 -0.911 RESID 11 (P): CB 32.021 32.021 32.266 -0.245 RESID 12 (V): N 120.652 120.652 117.194 3.458 RESID 12 (V): HA 4.090 4.090 4.214 -0.124 RESID 12 (V): C 176.825 176.825 174.393 2.432 RESID 12 (V): CA 62.403 62.403 61.160 1.243 RESID 12 (V): CB 32.901 32.901 34.067 -1.166 RESID 12 (V): H 8.373 8.373 7.502 0.871 RESID 13 (G): N 112.483 112.483 112.616 -0.133 RESID 13 (G): C 174.515 174.515 175.078 -0.563 RESID 13 (G): CA 45.328 45.328 46.385 -1.057 RESID 13 (G): H 8.605 8.605 8.212 0.393 RESID 14 (T): N 113.531 113.531 117.060 -3.529 RESID 14 (T): HA 4.309 4.309 4.222 0.087 RESID 14 (T): C 174.742 174.742 175.803 -1.061 RESID 14 (T): CA 62.130 62.130 64.511 -2.381 RESID 14 (T): CB 69.981 69.981 68.828 1.153 RESID 14 (T): H 8.164 8.164 8.085 0.079 RESID 15 (D): N 122.439 122.439 120.074 2.365 RESID 15 (D): HA 4.510 4.510 4.420 0.090 RESID 15 (D): C 177.216 177.216 178.300 -1.084 RESID 15 (D): CA 55.262 55.262 57.871 -2.609 RESID 15 (D): CB 40.693 40.693 40.862 -0.169 RESID 15 (D): H 8.537 8.537 8.691 -0.154 RESID 16 (K): N 122.807 122.807 118.965 3.842 RESID 16 (K): HA 4.118 4.118 4.075 0.043 RESID 16 (K): C 177.430 177.430 179.161 -1.731 RESID 16 (K): CA 57.893 57.893 58.626 -0.733 RESID 16 (K): CB 32.539 32.539 31.925 0.614 RESID 16 (K): H 8.288 8.288 7.502 0.786 RESID 17 (E): N 119.492 119.492 119.169 0.323 RESID 17 (E): HA 4.112 4.112 4.132 -0.020 RESID 17 (E): C 178.007 178.007 179.321 -1.314 RESID 17 (E): CA 58.252 58.252 58.846 -0.594 RESID 17 (E): CB 29.647 29.647 29.309 0.338 RESID 17 (E): H 8.221 8.221 7.734 0.487 RESID 18 (L): N 119.493 119.493 117.043 2.450 RESID 18 (L): HA 4.147 4.147 4.213 -0.066 RESID 18 (L): C 178.359 178.359 179.099 -0.740 RESID 18 (L): CA 56.422 56.422 57.804 -1.382 RESID 18 (L): CB 41.760 41.760 41.161 0.599 RESID 18 (L): H 7.998 7.998 8.019 -0.021 RESID 19 (S): N 114.728 114.728 115.587 -0.859 RESID 19 (S): HA 4.113 4.113 4.090 0.023 RESID 19 (S): C 175.912 175.912 176.658 -0.746 RESID 19 (S): CA 60.881 60.881 61.875 -0.994 RESID 19 (S): CB 63.043 63.043 62.791 0.251 RESID 19 (S): H 8.068 8.068 7.822 0.246 RESID 20 (D): N 121.206 121.206 122.054 -0.848 RESID 20 (D): HA 4.448 4.448 4.249 0.199 RESID 20 (D): C 177.598 177.598 178.420 -0.822 RESID 20 (D): CA 55.995 55.995 57.345 -1.350 RESID 20 (D): CB 40.539 40.539 40.813 -0.274 RESID 20 (D): H 8.301 8.301 7.940 0.361 RESID 21 (L): N 119.944 119.944 118.399 1.545 RESID 21 (L): HA 4.142 4.142 4.628 -0.486 RESID 21 (L): C 177.822 177.822 178.485 -0.663 RESID 21 (L): CA 56.439 56.439 55.241 1.198 RESID 21 (L): CB 42.252 42.252 41.091 1.161 RESID 21 (L): H 7.807 7.807 7.852 -0.045 RESID 22 (L): N 119.558 119.558 121.482 -1.924 RESID 22 (L): HA 4.076 4.076 4.162 -0.086 RESID 22 (L): C 177.131 177.131 178.235 -1.104 RESID 22 (L): CA 56.055 56.055 57.568 -1.513 RESID 22 (L): CB 41.844 41.844 41.995 -0.151 RESID 22 (L): H 7.878 7.878 7.780 0.098 RESID 23 (D): N 119.509 119.509 120.164 -0.655 RESID 23 (D): HA 4.464 4.464 4.248 0.216 RESID 23 (D): C 177.379 177.379 178.534 -1.155 RESID 23 (D): CA 54.927 54.927 57.536 -2.609 RESID 23 (D): CB 40.739 40.739 40.647 0.092 RESID 23 (D): H 7.990 7.990 7.704 0.286 RESID 24 (F): N 121.219 121.219 117.604 3.615 RESID 24 (F): HA 4.466 4.466 4.357 0.109 RESID 24 (F): C 176.875 176.875 177.812 -0.937 RESID 24 (F): CA 59.229 59.229 59.676 -0.447 RESID 24 (F): CB 39.007 39.007 38.489 0.518 RESID 24 (F): H 8.204 8.204 7.798 0.406 RESID 25 (S): N 115.500 115.500 116.518 -1.018 RESID 25 (S): HA 4.108 4.108 4.653 -0.545 RESID 25 (S): C 175.386 175.386 176.177 -0.791 RESID 25 (S): CA 60.758 60.758 61.491 -0.733 RESID 25 (S): CB 62.998 62.998 63.169 -0.170 RESID 25 (S): H 8.326 8.326 7.672 0.654 RESID 26 (M): N 119.723 119.723 117.197 2.526 RESID 26 (M): HA 4.363 4.363 4.574 -0.211 RESID 26 (M): C 176.450 176.450 177.432 -0.982 RESID 26 (M): CA 55.949 55.949 56.747 -0.798 RESID 26 (M): CB 31.868 31.868 32.334 -0.466 RESID 26 (M): H 7.889 7.889 7.917 -0.028 RESID 27 (M): N 117.872 117.872 118.971 -1.099 RESID 27 (M): HA 4.186 4.186 4.363 -0.177 RESID 27 (M): C 175.341 175.341 176.614 -1.273 RESID 27 (M): CA 56.102 56.102 55.975 0.127 RESID 27 (M): CB 33.161 33.161 33.055 0.106 RESID 27 (M): H 7.656 7.656 7.469 0.187 RESID 28 (F): N 118.702 118.702 121.916 -3.214 RESID 28 (F): HA 4.804 4.804 4.439 0.365 RESID 28 (F): C 173.132 173.132 175.200 -2.068 RESID 28 (F): CA 54.795 54.795 57.412 -2.617 RESID 28 (F): CB 38.729 38.729 38.431 0.298 RESID 28 (F): H 7.682 7.682 7.778 -0.096 RESID 29 (P): HA 4.461 4.461 4.525 -0.064 RESID 29 (P): C 176.360 176.360 176.170 0.190 RESID 29 (P): CA 62.820 62.820 63.170 -0.350 RESID 29 (P): CB 31.581 31.581 31.936 -0.355 RESID 30 (L): N 123.391 123.391 122.908 0.483 RESID 30 (L): HA 4.539 4.539 4.636 -0.097 RESID 30 (L): C 175.365 175.365 175.932 -0.567 RESID 30 (L): CA 52.911 52.911 52.701 0.210 RESID 30 (L): CB 41.673 41.673 41.989 -0.316 RESID 30 (L): H 8.284 8.284 7.633 0.651 RESID 31 (P): HA 4.438 4.438 4.501 -0.063 RESID 31 (P): C 176.688 176.688 176.086 0.602 RESID 31 (P): CA 62.880 62.880 62.453 0.427 RESID 31 (P): CB 32.043 32.043 30.381 1.663 RESID 32 (V): N 120.844 120.844 126.430 -5.586 RESID 32 (V): HA 4.140 4.140 4.023 0.117 RESID 32 (V): C 176.579 176.579 176.205 0.374 RESID 32 (V): CA 62.241 62.241 62.435 -0.195 RESID 32 (V): CB 32.809 32.809 30.865 1.944 RESID 32 (V): H 8.344 8.344 7.922 0.422 RESID 33 (T): N 118.041 118.041 118.881 -0.840 RESID 33 (T): HA 4.373 4.373 4.852 -0.479 RESID 33 (T): C 174.172 174.172 174.906 -0.734 RESID 33 (T): CA 61.407 61.407 60.588 0.819 RESID 33 (T): CB 69.891 69.891 68.269 1.622 RESID 33 (T): H 8.326 8.326 8.159 0.167 RESID 34 (N): N 121.367 121.367 121.027 0.340 RESID 34 (N): HA 4.709 4.709 4.903 -0.194 RESID 34 (N): C 175.639 175.639 175.436 0.203 RESID 34 (N): CA 53.218 53.218 52.615 0.603 RESID 34 (N): CB 38.957 38.957 38.362 0.595 RESID 34 (N): H 8.526 8.526 7.691 0.835 RESID 35 (G): N 109.437 109.437 107.857 1.580 RESID 35 (G): C 174.112 174.112 174.057 0.055 RESID 35 (G): CA 45.370 45.370 45.079 0.291 RESID 35 (G): H 8.449 8.449 7.987 0.462 RESID 36 (K): N 120.614 120.614 121.279 -0.665 RESID 36 (K): HA 4.303 4.303 4.772 -0.469 RESID 36 (K): C 177.182 177.182 176.697 0.485 RESID 36 (K): CA 56.300 56.300 54.333 1.967 RESID 36 (K): CB 32.895 32.895 33.980 -1.085 RESID 36 (K): H 8.261 8.261 7.740 0.521 RESID 37 (G): N 110.011 110.011 107.380 2.631 RESID 37 (G): C 173.463 173.463 173.440 0.023 RESID 37 (G): CA 45.122 45.122 45.700 -0.578 RESID 37 (G): H 8.484 8.484 8.622 -0.138 RESID 38 (R): N 121.698 121.698 120.216 1.482 RESID 38 (R): HA 4.619 4.619 4.852 -0.233 RESID 38 (R): C 173.448 173.448 174.174 -0.726 RESID 38 (R): CA 53.702 53.702 53.187 0.515 RESID 38 (R): CB 30.121 30.121 30.749 -0.628 RESID 38 (R): H 8.105 8.105 8.052 0.053 N HA C CA CB H RESID 3 (M): 1.613 0.264 0.784 0.379 1.685 0.198 RESID 4 (N): -0.580 -0.161 -0.236 0.195 0.713 0.207 RESID 5 (Q): -0.386 0.006 -0.604 -0.422 0.441 0.611 RESID 6 (P): ----- -0.012 0.170 0.486 -0.313 ----- RESID 7 (Q): 0.468 0.185 -0.299 -0.736 0.851 0.154 RESID 8 (R): -1.593 0.080 -0.560 -0.257 0.261 -0.034 RESID 9 (M): -0.319 0.045 -1.375 -0.414 0.004 0.245 RESID 10 (A): -0.309 0.169 -1.751 -0.501 -0.640 0.134 RESID 11 (P): ----- 0.057 0.160 -0.911 -0.245 ----- RESID 12 (V): 3.458 -0.124 2.432 1.243 -1.166 0.871 RESID 13 (G): -0.133 ----- -0.563 -1.057 ----- 0.393 RESID 14 (T): -3.529 0.087 -1.061 -2.381 1.153 0.079 RESID 15 (D): 2.365 0.090 -1.084 -2.609 -0.169 -0.154 RESID 16 (K): 3.842 0.043 -1.731 -0.733 0.614 0.786 RESID 17 (E): 0.323 -0.020 -1.314 -0.594 0.338 0.487 RESID 18 (L): 2.450 -0.066 -0.740 -1.382 0.599 -0.021 RESID 19 (S): -0.859 0.023 -0.746 -0.994 0.251 0.246 RESID 20 (D): -0.848 0.199 -0.822 -1.350 -0.274 0.361 RESID 21 (L): 1.545 -0.486 -0.663 1.198 1.161 -0.045 RESID 22 (L): -1.924 -0.086 -1.104 -1.513 -0.151 0.098 RESID 23 (D): -0.655 0.216 -1.155 -2.609 0.092 0.286 RESID 24 (F): 3.615 0.109 -0.937 -0.447 0.518 0.406 RESID 25 (S): -1.018 -0.545 -0.791 -0.733 -0.170 0.654 RESID 26 (M): 2.526 -0.211 -0.982 -0.798 -0.466 -0.028 RESID 27 (M): -1.099 -0.177 -1.273 0.127 0.106 0.187 RESID 28 (F): -3.214 0.365 -2.068 -2.617 0.298 -0.096 RESID 29 (P): ----- -0.064 0.190 -0.350 -0.355 ----- RESID 30 (L): 0.483 -0.097 -0.567 0.210 -0.316 0.651 RESID 31 (P): ----- -0.063 0.602 0.427 1.663 ----- RESID 32 (V): -5.586 0.117 0.374 -0.195 1.944 0.422 RESID 33 (T): -0.840 -0.479 -0.734 0.819 1.622 0.167 RESID 34 (N): 0.340 -0.194 0.203 0.603 0.595 0.835 RESID 35 (G): 1.580 ----- 0.055 0.291 ----- 0.462 RESID 36 (K): -0.665 -0.469 0.485 1.967 -1.085 0.521 RESID 37 (G): 2.631 ----- 0.023 -0.578 ----- -0.138 RESID 38 (R): 1.482 -0.233 -0.726 0.515 -0.628 0.053 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 32 Average Difference: -0.161 +/- 2.128 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 37 Average Difference: 0.029 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 37 Average Difference: 0.497 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 37 Average Difference: 0.429 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.808 ppm Count: 34 Average Difference: -0.247 +/- 0.781 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 32 Average Difference: -0.281 +/- 0.289 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.187 0.285 RESID 2 (S): C 174.628 174.628 174.847 -0.219 RESID 2 (S): CA 58.397 58.397 58.139 0.258 RESID 2 (S): CB 63.896 63.896 62.910 0.986 RESID 3 (M): N 122.147 122.147 119.018 3.129 RESID 3 (M): HA 4.490 4.490 4.205 0.285 RESID 3 (M): C 175.934 175.934 176.206 -0.272 RESID 3 (M): CA 55.552 55.552 56.681 -1.129 RESID 3 (M): CB 32.645 32.645 32.764 -0.119 RESID 3 (M): H 8.627 8.627 8.069 0.558 RESID 4 (N): N 119.930 119.930 117.554 2.376 RESID 4 (N): HA 4.654 4.654 4.910 -0.256 RESID 4 (N): C 174.695 174.695 174.064 0.631 RESID 4 (N): CA 53.237 53.237 52.315 0.922 RESID 4 (N): CB 38.768 38.768 39.126 -0.358 RESID 4 (N): H 8.497 8.497 7.966 0.531 RESID 5 (Q): N 121.523 121.523 122.059 -0.536 RESID 5 (Q): HA 4.593 4.593 4.778 -0.185 RESID 5 (Q): C 173.849 173.849 174.593 -0.744 RESID 5 (Q): CA 53.724 53.724 53.806 -0.082 RESID 5 (Q): CB 28.914 28.914 28.228 0.686 RESID 5 (Q): H 8.322 8.322 8.444 -0.122 RESID 6 (P): HA 4.378 4.378 4.409 -0.031 RESID 6 (P): C 176.816 176.816 176.518 0.298 RESID 6 (P): CA 63.157 63.157 62.564 0.593 RESID 6 (P): CB 32.086 32.086 32.097 -0.011 RESID 7 (Q): N 121.005 121.005 117.938 3.067 RESID 7 (Q): HA 4.245 4.245 4.173 0.072 RESID 7 (Q): C 175.941 175.941 175.744 0.197 RESID 7 (Q): CA 55.785 55.785 55.658 0.127 RESID 7 (Q): CB 29.495 29.495 29.179 0.316 RESID 7 (Q): H 8.576 8.576 8.233 0.343 RESID 8 (R): N 122.928 122.928 121.235 1.693 RESID 8 (R): HA 4.287 4.287 4.188 0.099 RESID 8 (R): C 176.061 176.061 176.525 -0.464 RESID 8 (R): CA 55.996 55.996 56.437 -0.441 RESID 8 (R): CB 30.816 30.816 29.371 1.445 RESID 8 (R): H 8.449 8.449 8.556 -0.107 RESID 9 (M): N 122.430 122.430 123.774 -1.344 RESID 9 (M): HA 4.450 4.450 4.334 0.116 RESID 9 (M): C 175.469 175.469 176.357 -0.888 RESID 9 (M): CA 54.941 54.941 55.337 -0.396 RESID 9 (M): CB 33.058 33.058 33.118 -0.060 RESID 9 (M): H 8.471 8.471 8.237 0.234 RESID 10 (A): N 127.153 127.153 127.825 -0.672 RESID 10 (A): HA 4.541 4.541 4.370 0.171 RESID 10 (A): C 175.353 175.353 176.697 -1.344 RESID 10 (A): CA 50.487 50.487 50.950 -0.463 RESID 10 (A): CB 18.031 18.031 18.638 -0.607 RESID 10 (A): H 8.398 8.398 8.307 0.091 RESID 11 (P): HA 4.438 4.438 4.329 0.109 RESID 11 (P): C 176.896 176.896 176.747 0.149 RESID 11 (P): CA 62.855 62.855 63.863 -1.008 RESID 11 (P): CB 32.021 32.021 32.148 -0.127 RESID 12 (V): N 120.652 120.652 116.292 4.360 RESID 12 (V): HA 4.090 4.090 4.277 -0.187 RESID 12 (V): C 176.825 176.825 174.628 2.197 RESID 12 (V): CA 62.403 62.403 61.011 1.391 RESID 12 (V): CB 32.901 32.901 33.839 -0.938 RESID 12 (V): H 8.373 8.373 7.595 0.778 RESID 13 (G): N 112.483 112.483 111.435 1.048 RESID 13 (G): C 174.515 174.515 174.911 -0.396 RESID 13 (G): CA 45.328 45.328 45.692 -0.364 RESID 13 (G): H 8.605 8.605 7.952 0.653 RESID 14 (T): N 113.531 113.531 116.937 -3.406 RESID 14 (T): HA 4.309 4.309 4.478 -0.169 RESID 14 (T): C 174.742 174.742 175.322 -0.580 RESID 14 (T): CA 62.130 62.130 62.885 -0.755 RESID 14 (T): CB 69.981 69.981 68.917 1.064 RESID 14 (T): H 8.164 8.164 8.107 0.057 RESID 15 (D): N 122.439 122.439 121.084 1.355 RESID 15 (D): HA 4.510 4.510 4.385 0.125 RESID 15 (D): C 177.216 177.216 178.239 -1.023 RESID 15 (D): CA 55.262 55.262 57.586 -2.324 RESID 15 (D): CB 40.693 40.693 40.766 -0.073 RESID 15 (D): H 8.537 8.537 8.665 -0.128 RESID 16 (K): N 122.807 122.807 118.008 4.799 RESID 16 (K): HA 4.118 4.118 4.128 -0.010 RESID 16 (K): C 177.430 177.430 179.208 -1.778 RESID 16 (K): CA 57.893 57.893 58.453 -0.560 RESID 16 (K): CB 32.539 32.539 31.995 0.544 RESID 16 (K): H 8.288 8.288 7.673 0.615 RESID 17 (E): N 119.492 119.492 119.579 -0.087 RESID 17 (E): HA 4.112 4.112 4.110 0.002 RESID 17 (E): C 178.007 178.007 179.064 -1.057 RESID 17 (E): CA 58.252 58.252 59.225 -0.973 RESID 17 (E): CB 29.647 29.647 29.691 -0.044 RESID 17 (E): H 8.221 8.221 7.632 0.589 RESID 18 (L): N 119.493 119.493 117.362 2.131 RESID 18 (L): HA 4.147 4.147 4.284 -0.137 RESID 18 (L): C 178.359 178.359 179.039 -0.680 RESID 18 (L): CA 56.422 56.422 57.772 -1.350 RESID 18 (L): CB 41.760 41.760 41.313 0.447 RESID 18 (L): H 7.998 7.998 8.051 -0.053 RESID 19 (S): N 114.728 114.728 114.029 0.699 RESID 19 (S): HA 4.113 4.113 4.167 -0.054 RESID 19 (S): C 175.912 175.912 175.924 -0.012 RESID 19 (S): CA 60.881 60.881 61.319 -0.438 RESID 19 (S): CB 63.043 63.043 62.979 0.064 RESID 19 (S): H 8.068 8.068 7.941 0.127 RESID 20 (D): N 121.206 121.206 120.843 0.363 RESID 20 (D): HA 4.448 4.448 4.550 -0.102 RESID 20 (D): C 177.598 177.598 178.111 -0.513 RESID 20 (D): CA 55.995 55.995 56.345 -0.350 RESID 20 (D): CB 40.539 40.539 41.360 -0.821 RESID 20 (D): H 8.301 8.301 7.575 0.726 RESID 21 (L): N 119.944 119.944 119.974 -0.030 RESID 21 (L): HA 4.142 4.142 4.431 -0.289 RESID 21 (L): C 177.822 177.822 177.983 -0.161 RESID 21 (L): CA 56.439 56.439 55.941 0.498 RESID 21 (L): CB 42.252 42.252 41.424 0.828 RESID 21 (L): H 7.807 7.807 8.210 -0.403 RESID 22 (L): N 119.558 119.558 120.820 -1.262 RESID 22 (L): HA 4.076 4.076 4.007 0.069 RESID 22 (L): C 177.131 177.131 178.143 -1.012 RESID 22 (L): CA 56.055 56.055 57.994 -1.939 RESID 22 (L): CB 41.844 41.844 41.591 0.253 RESID 22 (L): H 7.878 7.878 7.660 0.218 RESID 23 (D): N 119.509 119.509 119.465 0.044 RESID 23 (D): HA 4.464 4.464 4.250 0.214 RESID 23 (D): C 177.379 177.379 178.313 -0.934 RESID 23 (D): CA 54.927 54.927 57.275 -2.348 RESID 23 (D): CB 40.739 40.739 40.383 0.356 RESID 23 (D): H 7.990 7.990 7.533 0.457 RESID 24 (F): N 121.219 121.219 117.430 3.789 RESID 24 (F): HA 4.466 4.466 4.345 0.121 RESID 24 (F): C 176.875 176.875 177.671 -0.796 RESID 24 (F): CA 59.229 59.229 59.464 -0.235 RESID 24 (F): CB 39.007 39.007 38.438 0.569 RESID 24 (F): H 8.204 8.204 7.245 0.959 RESID 25 (S): N 115.500 115.500 116.658 -1.158 RESID 25 (S): HA 4.108 4.108 4.682 -0.574 RESID 25 (S): C 175.386 175.386 176.240 -0.854 RESID 25 (S): CA 60.758 60.758 61.551 -0.793 RESID 25 (S): CB 62.998 62.998 63.333 -0.335 RESID 25 (S): H 8.326 8.326 7.912 0.414 RESID 26 (M): N 119.723 119.723 116.910 2.813 RESID 26 (M): HA 4.363 4.363 4.577 -0.214 RESID 26 (M): C 176.450 176.450 177.411 -0.961 RESID 26 (M): CA 55.949 55.949 56.705 -0.756 RESID 26 (M): CB 31.868 31.868 32.435 -0.567 RESID 26 (M): H 7.889 7.889 7.893 -0.004 RESID 27 (M): N 117.872 117.872 118.799 -0.927 RESID 27 (M): HA 4.186 4.186 4.374 -0.188 RESID 27 (M): C 175.341 175.341 176.552 -1.211 RESID 27 (M): CA 56.102 56.102 55.845 0.257 RESID 27 (M): CB 33.161 33.161 33.138 0.023 RESID 27 (M): H 7.656 7.656 7.456 0.200 RESID 28 (F): N 118.702 118.702 122.129 -3.427 RESID 28 (F): HA 4.804 4.804 4.441 0.363 RESID 28 (F): C 173.132 173.132 175.233 -2.101 RESID 28 (F): CA 54.795 54.795 57.304 -2.509 RESID 28 (F): CB 38.729 38.729 38.428 0.301 RESID 28 (F): H 7.682 7.682 7.766 -0.084 RESID 29 (P): HA 4.461 4.461 4.500 -0.039 RESID 29 (P): C 176.360 176.360 176.263 0.097 RESID 29 (P): CA 62.820 62.820 62.898 -0.078 RESID 29 (P): CB 31.581 31.581 32.036 -0.455 RESID 30 (L): N 123.391 123.391 122.059 1.332 RESID 30 (L): HA 4.539 4.539 4.553 -0.014 RESID 30 (L): C 175.365 175.365 176.934 -1.569 RESID 30 (L): CA 52.911 52.911 53.664 -0.753 RESID 30 (L): CB 41.673 41.673 41.852 -0.179 RESID 30 (L): H 8.284 8.284 7.723 0.561 RESID 31 (P): HA 4.438 4.438 4.470 -0.032 RESID 31 (P): C 176.688 176.688 175.615 1.073 RESID 31 (P): CA 62.880 62.880 62.540 0.340 RESID 31 (P): CB 32.043 32.043 29.636 2.407 RESID 32 (V): N 120.844 120.844 124.329 -3.485 RESID 32 (V): HA 4.140 4.140 4.009 0.131 RESID 32 (V): C 176.579 176.579 176.784 -0.205 RESID 32 (V): CA 62.241 62.241 62.760 -0.519 RESID 32 (V): CB 32.809 32.809 30.437 2.372 RESID 32 (V): H 8.344 8.344 7.994 0.350 RESID 33 (T): N 118.041 118.041 120.230 -2.189 RESID 33 (T): HA 4.373 4.373 4.259 0.114 RESID 33 (T): C 174.172 174.172 175.069 -0.897 RESID 33 (T): CA 61.407 61.407 61.887 -0.480 RESID 33 (T): CB 69.891 69.891 69.438 0.453 RESID 33 (T): H 8.326 8.326 8.147 0.179 RESID 34 (N): N 121.367 121.367 119.022 2.345 RESID 34 (N): HA 4.709 4.709 4.519 0.190 RESID 34 (N): C 175.639 175.639 175.363 0.276 RESID 34 (N): CA 53.218 53.218 52.655 0.563 RESID 34 (N): CB 38.957 38.957 38.319 0.638 RESID 34 (N): H 8.526 8.526 8.520 0.006 RESID 35 (G): N 109.437 109.437 107.454 1.983 RESID 35 (G): C 174.112 174.112 173.862 0.250 RESID 35 (G): CA 45.370 45.370 44.967 0.404 RESID 35 (G): H 8.449 8.449 8.661 -0.212 RESID 36 (K): N 120.614 120.614 121.495 -0.881 RESID 36 (K): HA 4.303 4.303 4.483 -0.180 RESID 36 (K): C 177.182 177.182 177.199 -0.017 RESID 36 (K): CA 56.300 56.300 55.857 0.443 RESID 36 (K): CB 32.895 32.895 33.206 -0.311 RESID 36 (K): H 8.261 8.261 7.999 0.262 RESID 37 (G): N 110.011 110.011 110.403 -0.392 RESID 37 (G): C 173.463 173.463 174.208 -0.745 RESID 37 (G): CA 45.122 45.122 44.836 0.286 RESID 37 (G): H 8.484 8.484 8.333 0.151 RESID 38 (R): N 121.698 121.698 120.372 1.326 RESID 38 (R): HA 4.619 4.619 4.088 0.531 RESID 38 (R): C 173.448 173.448 174.468 -1.020 RESID 38 (R): CA 53.702 53.702 55.879 -2.177 RESID 38 (R): CB 30.121 30.121 27.789 2.332 RESID 38 (R): H 8.105 8.105 7.959 0.146 N HA C CA CB H RESID 3 (M): 3.129 0.285 -0.272 -1.129 -0.119 0.558 RESID 4 (N): 2.376 -0.256 0.631 0.922 -0.358 0.531 RESID 5 (Q): -0.536 -0.185 -0.744 -0.082 0.686 -0.122 RESID 6 (P): ----- -0.031 0.298 0.593 -0.011 ----- RESID 7 (Q): 3.067 0.072 0.197 0.127 0.316 0.343 RESID 8 (R): 1.693 0.099 -0.464 -0.441 1.445 -0.107 RESID 9 (M): -1.344 0.116 -0.888 -0.396 -0.060 0.234 RESID 10 (A): -0.672 0.171 -1.344 -0.463 -0.607 0.091 RESID 11 (P): ----- 0.109 0.149 -1.008 -0.127 ----- RESID 12 (V): 4.360 -0.187 2.197 1.391 -0.938 0.778 RESID 13 (G): 1.048 ----- -0.396 -0.364 ----- 0.653 RESID 14 (T): -3.406 -0.169 -0.580 -0.755 1.064 0.057 RESID 15 (D): 1.355 0.125 -1.023 -2.324 -0.073 -0.128 RESID 16 (K): 4.799 -0.010 -1.778 -0.560 0.544 0.615 RESID 17 (E): -0.087 0.002 -1.057 -0.973 -0.044 0.589 RESID 18 (L): 2.131 -0.137 -0.680 -1.350 0.447 -0.053 RESID 19 (S): 0.699 -0.054 -0.012 -0.438 0.064 0.127 RESID 20 (D): 0.363 -0.102 -0.513 -0.350 -0.821 0.726 RESID 21 (L): -0.030 -0.289 -0.161 0.498 0.828 -0.403 RESID 22 (L): -1.262 0.069 -1.012 -1.939 0.253 0.218 RESID 23 (D): 0.044 0.214 -0.934 -2.348 0.356 0.457 RESID 24 (F): 3.789 0.121 -0.796 -0.235 0.569 0.959 RESID 25 (S): -1.158 -0.574 -0.854 -0.793 -0.335 0.414 RESID 26 (M): 2.813 -0.214 -0.961 -0.756 -0.567 -0.004 RESID 27 (M): -0.927 -0.188 -1.211 0.257 0.023 0.200 RESID 28 (F): -3.427 0.363 -2.101 -2.509 0.301 -0.084 RESID 29 (P): ----- -0.039 0.097 -0.078 -0.455 ----- RESID 30 (L): 1.332 -0.014 -1.569 -0.753 -0.179 0.561 RESID 31 (P): ----- -0.032 1.073 0.340 2.407 ----- RESID 32 (V): -3.485 0.131 -0.205 -0.519 2.372 0.350 RESID 33 (T): -2.189 0.114 -0.897 -0.480 0.453 0.179 RESID 34 (N): 2.345 0.190 0.276 0.563 0.638 0.006 RESID 35 (G): 1.983 ----- 0.250 0.404 ----- -0.212 RESID 36 (K): -0.881 -0.180 -0.017 0.443 -0.311 0.262 RESID 37 (G): -0.392 ----- -0.745 0.286 ----- 0.151 RESID 38 (R): 1.326 0.531 -1.020 -2.177 2.332 0.146 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 32 Average Difference: -0.589 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 37 Average Difference: -0.013 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 37 Average Difference: 0.467 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 37 Average Difference: 0.463 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 34 Average Difference: -0.326 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 32 Average Difference: -0.253 +/- 0.324 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.508 -0.036 RESID 2 (S): C 174.628 174.628 174.258 0.370 RESID 2 (S): CA 58.397 58.397 58.297 0.100 RESID 2 (S): CB 63.896 63.896 63.397 0.499 RESID 3 (M): N 122.147 122.147 126.842 -4.695 RESID 3 (M): HA 4.490 4.490 4.433 0.057 RESID 3 (M): C 175.934 175.934 174.920 1.014 RESID 3 (M): CA 55.552 55.552 54.669 0.883 RESID 3 (M): CB 32.645 32.645 30.605 2.039 RESID 3 (M): H 8.627 8.627 8.529 0.098 RESID 4 (N): N 119.930 119.930 121.081 -1.151 RESID 4 (N): HA 4.654 4.654 4.741 -0.087 RESID 4 (N): C 174.695 174.695 173.279 1.416 RESID 4 (N): CA 53.237 53.237 53.897 -0.660 RESID 4 (N): CB 38.768 38.768 39.849 -1.081 RESID 4 (N): H 8.497 8.497 8.044 0.453 RESID 5 (Q): N 121.523 121.523 124.496 -2.973 RESID 5 (Q): HA 4.593 4.593 4.626 -0.033 RESID 5 (Q): C 173.849 173.849 174.189 -0.340 RESID 5 (Q): CA 53.724 53.724 53.922 -0.198 RESID 5 (Q): CB 28.914 28.914 29.425 -0.511 RESID 5 (Q): H 8.322 8.322 8.414 -0.092 RESID 6 (P): HA 4.378 4.378 4.464 -0.086 RESID 6 (P): C 176.816 176.816 176.282 0.534 RESID 6 (P): CA 63.157 63.157 62.158 0.999 RESID 6 (P): CB 32.086 32.086 32.225 -0.139 RESID 7 (Q): N 121.005 121.005 118.764 2.241 RESID 7 (Q): HA 4.245 4.245 4.080 0.165 RESID 7 (Q): C 175.941 175.941 175.720 0.221 RESID 7 (Q): CA 55.785 55.785 56.100 -0.315 RESID 7 (Q): CB 29.495 29.495 28.890 0.605 RESID 7 (Q): H 8.576 8.576 8.314 0.262 RESID 8 (R): N 122.928 122.928 122.490 0.438 RESID 8 (R): HA 4.287 4.287 4.203 0.084 RESID 8 (R): C 176.061 176.061 177.016 -0.955 RESID 8 (R): CA 55.996 55.996 56.468 -0.472 RESID 8 (R): CB 30.816 30.816 30.263 0.553 RESID 8 (R): H 8.449 8.449 8.633 -0.184 RESID 9 (M): N 122.430 122.430 121.187 1.243 RESID 9 (M): HA 4.450 4.450 4.538 -0.088 RESID 9 (M): C 175.469 175.469 176.174 -0.705 RESID 9 (M): CA 54.941 54.941 55.990 -1.049 RESID 9 (M): CB 33.058 33.058 32.893 0.165 RESID 9 (M): H 8.471 8.471 8.157 0.314 RESID 10 (A): N 127.153 127.153 126.809 0.344 RESID 10 (A): HA 4.541 4.541 4.442 0.099 RESID 10 (A): C 175.353 175.353 176.187 -0.834 RESID 10 (A): CA 50.487 50.487 50.976 -0.489 RESID 10 (A): CB 18.031 18.031 18.125 -0.094 RESID 10 (A): H 8.398 8.398 8.247 0.151 RESID 11 (P): HA 4.438 4.438 4.478 -0.040 RESID 11 (P): C 176.896 176.896 175.989 0.907 RESID 11 (P): CA 62.855 62.855 62.502 0.353 RESID 11 (P): CB 32.021 32.021 32.164 -0.143 RESID 12 (V): N 120.652 120.652 117.948 2.704 RESID 12 (V): HA 4.090 4.090 4.228 -0.138 RESID 12 (V): C 176.825 176.825 176.080 0.745 RESID 12 (V): CA 62.403 62.403 62.767 -0.364 RESID 12 (V): CB 32.901 32.901 32.633 0.268 RESID 12 (V): H 8.373 8.373 8.119 0.254 RESID 13 (G): N 112.483 112.483 113.915 -1.432 RESID 13 (G): C 174.515 174.515 175.107 -0.592 RESID 13 (G): CA 45.328 45.328 46.459 -1.131 RESID 13 (G): H 8.605 8.605 8.456 0.149 RESID 14 (T): N 113.531 113.531 117.527 -3.996 RESID 14 (T): HA 4.309 4.309 4.240 0.069 RESID 14 (T): C 174.742 174.742 175.454 -0.712 RESID 14 (T): CA 62.130 62.130 63.924 -1.794 RESID 14 (T): CB 69.981 69.981 68.532 1.449 RESID 14 (T): H 8.164 8.164 8.310 -0.146 RESID 15 (D): N 122.439 122.439 120.598 1.841 RESID 15 (D): HA 4.510 4.510 4.356 0.154 RESID 15 (D): C 177.216 177.216 178.044 -0.828 RESID 15 (D): CA 55.262 55.262 57.560 -2.298 RESID 15 (D): CB 40.693 40.693 40.718 -0.025 RESID 15 (D): H 8.537 8.537 8.613 -0.076 RESID 16 (K): N 122.807 122.807 118.124 4.683 RESID 16 (K): HA 4.118 4.118 4.155 -0.037 RESID 16 (K): C 177.430 177.430 179.122 -1.692 RESID 16 (K): CA 57.893 57.893 58.223 -0.330 RESID 16 (K): CB 32.539 32.539 31.996 0.543 RESID 16 (K): H 8.288 8.288 7.527 0.761 RESID 17 (E): N 119.492 119.492 120.212 -0.720 RESID 17 (E): HA 4.112 4.112 4.063 0.049 RESID 17 (E): C 178.007 178.007 179.042 -1.035 RESID 17 (E): CA 58.252 58.252 59.502 -1.250 RESID 17 (E): CB 29.647 29.647 29.669 -0.023 RESID 17 (E): H 8.221 8.221 7.511 0.710 RESID 18 (L): N 119.493 119.493 116.992 2.501 RESID 18 (L): HA 4.147 4.147 4.203 -0.056 RESID 18 (L): C 178.359 178.359 179.013 -0.654 RESID 18 (L): CA 56.422 56.422 57.984 -1.562 RESID 18 (L): CB 41.760 41.760 41.260 0.500 RESID 18 (L): H 7.998 7.998 8.085 -0.087 RESID 19 (S): N 114.728 114.728 115.580 -0.852 RESID 19 (S): HA 4.113 4.113 4.109 0.004 RESID 19 (S): C 175.912 175.912 176.559 -0.647 RESID 19 (S): CA 60.881 60.881 62.063 -1.182 RESID 19 (S): CB 63.043 63.043 62.607 0.436 RESID 19 (S): H 8.068 8.068 7.827 0.241 RESID 20 (D): N 121.206 121.206 122.340 -1.134 RESID 20 (D): HA 4.448 4.448 4.162 0.286 RESID 20 (D): C 177.598 177.598 178.416 -0.818 RESID 20 (D): CA 55.995 55.995 57.336 -1.341 RESID 20 (D): CB 40.539 40.539 40.763 -0.224 RESID 20 (D): H 8.301 8.301 7.996 0.305 RESID 21 (L): N 119.944 119.944 118.377 1.567 RESID 21 (L): HA 4.142 4.142 4.503 -0.361 RESID 21 (L): C 177.822 177.822 178.659 -0.837 RESID 21 (L): CA 56.439 56.439 55.567 0.872 RESID 21 (L): CB 42.252 42.252 41.155 1.097 RESID 21 (L): H 7.807 7.807 7.953 -0.146 RESID 22 (L): N 119.558 119.558 121.832 -2.274 RESID 22 (L): HA 4.076 4.076 4.097 -0.021 RESID 22 (L): C 177.131 177.131 178.276 -1.145 RESID 22 (L): CA 56.055 56.055 57.711 -1.656 RESID 22 (L): CB 41.844 41.844 41.804 0.040 RESID 22 (L): H 7.878 7.878 7.658 0.220 RESID 23 (D): N 119.509 119.509 119.832 -0.323 RESID 23 (D): HA 4.464 4.464 4.298 0.166 RESID 23 (D): C 177.379 177.379 178.573 -1.194 RESID 23 (D): CA 54.927 54.927 57.403 -2.476 RESID 23 (D): CB 40.739 40.739 40.693 0.046 RESID 23 (D): H 7.990 7.990 7.915 0.075 RESID 24 (F): N 121.219 121.219 117.704 3.515 RESID 24 (F): HA 4.466 4.466 4.428 0.038 RESID 24 (F): C 176.875 176.875 177.561 -0.686 RESID 24 (F): CA 59.229 59.229 59.023 0.206 RESID 24 (F): CB 39.007 39.007 38.462 0.545 RESID 24 (F): H 8.204 8.204 7.703 0.501 RESID 25 (S): N 115.500 115.500 116.500 -1.000 RESID 25 (S): HA 4.108 4.108 4.607 -0.499 RESID 25 (S): C 175.386 175.386 176.312 -0.926 RESID 25 (S): CA 60.758 60.758 61.819 -1.061 RESID 25 (S): CB 62.998 62.998 63.413 -0.415 RESID 25 (S): H 8.326 8.326 7.800 0.526 RESID 26 (M): N 119.723 119.723 117.201 2.522 RESID 26 (M): HA 4.363 4.363 4.528 -0.165 RESID 26 (M): C 176.450 176.450 177.862 -1.412 RESID 26 (M): CA 55.949 55.949 57.066 -1.117 RESID 26 (M): CB 31.868 31.868 32.181 -0.313 RESID 26 (M): H 7.889 7.889 7.936 -0.047 RESID 27 (M): N 117.872 117.872 119.741 -1.869 RESID 27 (M): HA 4.186 4.186 4.307 -0.121 RESID 27 (M): C 175.341 175.341 176.596 -1.255 RESID 27 (M): CA 56.102 56.102 56.335 -0.233 RESID 27 (M): CB 33.161 33.161 32.665 0.496 RESID 27 (M): H 7.656 7.656 7.513 0.143 RESID 28 (F): N 118.702 118.702 120.981 -2.279 RESID 28 (F): HA 4.804 4.804 4.472 0.332 RESID 28 (F): C 173.132 173.132 175.149 -2.017 RESID 28 (F): CA 54.795 54.795 57.174 -2.379 RESID 28 (F): CB 38.729 38.729 38.130 0.599 RESID 28 (F): H 7.682 7.682 7.757 -0.075 RESID 29 (P): HA 4.461 4.461 4.441 0.020 RESID 29 (P): C 176.360 176.360 176.265 0.095 RESID 29 (P): CA 62.820 62.820 63.157 -0.337 RESID 29 (P): CB 31.581 31.581 32.040 -0.459 RESID 30 (L): N 123.391 123.391 121.740 1.651 RESID 30 (L): HA 4.539 4.539 4.538 0.001 RESID 30 (L): C 175.365 175.365 176.060 -0.695 RESID 30 (L): CA 52.911 52.911 53.414 -0.503 RESID 30 (L): CB 41.673 41.673 41.781 -0.108 RESID 30 (L): H 8.284 8.284 7.733 0.551 RESID 31 (P): HA 4.438 4.438 4.406 0.032 RESID 31 (P): C 176.688 176.688 175.960 0.728 RESID 31 (P): CA 62.880 62.880 62.951 -0.071 RESID 31 (P): CB 32.043 32.043 30.457 1.586 RESID 32 (V): N 120.844 120.844 123.605 -2.761 RESID 32 (V): HA 4.140 4.140 4.095 0.045 RESID 32 (V): C 176.579 176.579 176.581 -0.002 RESID 32 (V): CA 62.241 62.241 62.235 0.006 RESID 32 (V): CB 32.809 32.809 32.950 -0.141 RESID 32 (V): H 8.344 8.344 7.858 0.486 RESID 33 (T): N 118.041 118.041 119.773 -1.732 RESID 33 (T): HA 4.373 4.373 4.489 -0.116 RESID 33 (T): C 174.172 174.172 174.332 -0.160 RESID 33 (T): CA 61.407 61.407 61.405 0.002 RESID 33 (T): CB 69.891 69.891 68.414 1.477 RESID 33 (T): H 8.326 8.326 8.432 -0.106 RESID 34 (N): N 121.367 121.367 117.663 3.704 RESID 34 (N): HA 4.709 4.709 4.489 0.220 RESID 34 (N): C 175.639 175.639 175.356 0.283 RESID 34 (N): CA 53.218 53.218 53.968 -0.750 RESID 34 (N): CB 38.957 38.957 37.519 1.438 RESID 34 (N): H 8.526 8.526 8.214 0.312 RESID 35 (G): N 109.437 109.437 108.160 1.277 RESID 35 (G): C 174.112 174.112 173.793 0.319 RESID 35 (G): CA 45.370 45.370 44.999 0.371 RESID 35 (G): H 8.449 8.449 8.379 0.070 RESID 36 (K): N 120.614 120.614 121.329 -0.715 RESID 36 (K): HA 4.303 4.303 4.553 -0.250 RESID 36 (K): C 177.182 177.182 177.082 0.100 RESID 36 (K): CA 56.300 56.300 54.514 1.786 RESID 36 (K): CB 32.895 32.895 35.756 -2.861 RESID 36 (K): H 8.261 8.261 7.635 0.626 RESID 37 (G): N 110.011 110.011 109.956 0.055 RESID 37 (G): C 173.463 173.463 174.602 -1.139 RESID 37 (G): CA 45.122 45.122 45.031 0.091 RESID 37 (G): H 8.484 8.484 8.799 -0.315 RESID 38 (R): N 121.698 121.698 122.249 -0.551 RESID 38 (R): HA 4.619 4.619 4.547 0.072 RESID 38 (R): C 173.448 173.448 175.055 -1.607 RESID 38 (R): CA 53.702 53.702 56.889 -3.187 RESID 38 (R): CB 30.121 30.121 28.726 1.395 RESID 38 (R): H 8.105 8.105 7.988 0.117 N HA C CA CB H RESID 3 (M): -4.695 0.057 1.014 0.883 2.039 0.098 RESID 4 (N): -1.151 -0.087 1.416 -0.660 -1.081 0.453 RESID 5 (Q): -2.973 -0.033 -0.340 -0.198 -0.511 -0.092 RESID 6 (P): ----- -0.086 0.534 0.999 -0.139 ----- RESID 7 (Q): 2.241 0.165 0.221 -0.315 0.605 0.262 RESID 8 (R): 0.438 0.084 -0.955 -0.472 0.553 -0.184 RESID 9 (M): 1.243 -0.088 -0.705 -1.049 0.165 0.314 RESID 10 (A): 0.344 0.099 -0.834 -0.489 -0.094 0.151 RESID 11 (P): ----- -0.040 0.907 0.353 -0.143 ----- RESID 12 (V): 2.704 -0.138 0.745 -0.364 0.268 0.254 RESID 13 (G): -1.432 ----- -0.592 -1.131 ----- 0.149 RESID 14 (T): -3.996 0.069 -0.712 -1.794 1.449 -0.146 RESID 15 (D): 1.841 0.154 -0.828 -2.298 -0.025 -0.076 RESID 16 (K): 4.683 -0.037 -1.692 -0.330 0.543 0.761 RESID 17 (E): -0.720 0.049 -1.035 -1.250 -0.023 0.710 RESID 18 (L): 2.501 -0.056 -0.654 -1.562 0.500 -0.087 RESID 19 (S): -0.852 0.004 -0.647 -1.182 0.436 0.241 RESID 20 (D): -1.134 0.286 -0.818 -1.341 -0.224 0.305 RESID 21 (L): 1.567 -0.361 -0.837 0.872 1.097 -0.146 RESID 22 (L): -2.274 -0.021 -1.145 -1.656 0.040 0.220 RESID 23 (D): -0.323 0.166 -1.194 -2.476 0.046 0.075 RESID 24 (F): 3.515 0.038 -0.686 0.206 0.545 0.501 RESID 25 (S): -1.000 -0.499 -0.926 -1.061 -0.415 0.526 RESID 26 (M): 2.522 -0.165 -1.412 -1.117 -0.313 -0.047 RESID 27 (M): -1.869 -0.121 -1.255 -0.233 0.496 0.143 RESID 28 (F): -2.279 0.332 -2.017 -2.379 0.599 -0.075 RESID 29 (P): ----- 0.020 0.095 -0.337 -0.459 ----- RESID 30 (L): 1.651 0.001 -0.695 -0.503 -0.108 0.551 RESID 31 (P): ----- 0.032 0.728 -0.071 1.586 ----- RESID 32 (V): -2.761 0.045 -0.002 0.006 -0.141 0.486 RESID 33 (T): -1.732 -0.116 -0.160 0.002 1.477 -0.106 RESID 34 (N): 3.704 0.220 0.283 -0.750 1.438 0.312 RESID 35 (G): 1.277 ----- 0.319 0.371 ----- 0.070 RESID 36 (K): -0.715 -0.250 0.100 1.786 -2.861 0.626 RESID 37 (G): 0.055 ----- -1.139 0.091 ----- -0.315 RESID 38 (R): -0.551 0.072 -1.607 -3.187 1.395 0.117 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 32 Average Difference: 0.005 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 37 Average Difference: 0.007 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 37 Average Difference: 0.437 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 37 Average Difference: 0.609 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 34 Average Difference: -0.272 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 32 Average Difference: -0.189 +/- 0.281 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.712 -0.240 RESID 2 (S): C 174.628 174.628 174.706 -0.078 RESID 2 (S): CA 58.397 58.397 57.792 0.605 RESID 2 (S): CB 63.896 63.896 63.608 0.288 RESID 3 (M): N 122.147 122.147 120.424 1.723 RESID 3 (M): HA 4.490 4.490 4.617 -0.127 RESID 3 (M): C 175.934 175.934 175.006 0.928 RESID 3 (M): CA 55.552 55.552 53.514 2.038 RESID 3 (M): CB 32.645 32.645 29.659 2.986 RESID 3 (M): H 8.627 8.627 7.827 0.800 RESID 4 (N): N 119.930 119.930 124.046 -4.116 RESID 4 (N): HA 4.654 4.654 4.758 -0.104 RESID 4 (N): C 174.695 174.695 175.117 -0.422 RESID 4 (N): CA 53.237 53.237 53.347 -0.110 RESID 4 (N): CB 38.768 38.768 38.030 0.738 RESID 4 (N): H 8.497 8.497 8.346 0.151 RESID 5 (Q): N 121.523 121.523 122.184 -0.661 RESID 5 (Q): HA 4.593 4.593 4.606 -0.013 RESID 5 (Q): C 173.849 173.849 174.671 -0.822 RESID 5 (Q): CA 53.724 53.724 53.648 0.076 RESID 5 (Q): CB 28.914 28.914 28.372 0.542 RESID 5 (Q): H 8.322 8.322 7.898 0.424 RESID 6 (P): HA 4.378 4.378 4.432 -0.054 RESID 6 (P): C 176.816 176.816 176.284 0.532 RESID 6 (P): CA 63.157 63.157 62.733 0.425 RESID 6 (P): CB 32.086 32.086 32.031 0.055 RESID 7 (Q): N 121.005 121.005 121.352 -0.347 RESID 7 (Q): HA 4.245 4.245 4.162 0.083 RESID 7 (Q): C 175.941 175.941 176.025 -0.084 RESID 7 (Q): CA 55.785 55.785 55.995 -0.209 RESID 7 (Q): CB 29.495 29.495 28.983 0.512 RESID 7 (Q): H 8.576 8.576 8.268 0.308 RESID 8 (R): N 122.928 122.928 122.481 0.447 RESID 8 (R): HA 4.287 4.287 4.255 0.032 RESID 8 (R): C 176.061 176.061 176.750 -0.689 RESID 8 (R): CA 55.996 55.996 55.656 0.340 RESID 8 (R): CB 30.816 30.816 30.825 -0.009 RESID 8 (R): H 8.449 8.449 8.453 -0.004 RESID 9 (M): N 122.430 122.430 122.022 0.408 RESID 9 (M): HA 4.450 4.450 4.344 0.106 RESID 9 (M): C 175.469 175.469 176.492 -1.023 RESID 9 (M): CA 54.941 54.941 55.987 -1.046 RESID 9 (M): CB 33.058 33.058 31.707 1.351 RESID 9 (M): H 8.471 8.471 8.442 0.029 RESID 10 (A): N 127.153 127.153 130.596 -3.443 RESID 10 (A): HA 4.541 4.541 4.508 0.033 RESID 10 (A): C 175.353 175.353 176.790 -1.437 RESID 10 (A): CA 50.487 50.487 51.279 -0.792 RESID 10 (A): CB 18.031 18.031 18.480 -0.449 RESID 10 (A): H 8.398 8.398 8.487 -0.089 RESID 11 (P): HA 4.438 4.438 4.492 -0.054 RESID 11 (P): C 176.896 176.896 176.858 0.038 RESID 11 (P): CA 62.855 62.855 64.222 -1.367 RESID 11 (P): CB 32.021 32.021 32.200 -0.179 RESID 12 (V): N 120.652 120.652 117.807 2.845 RESID 12 (V): HA 4.090 4.090 4.263 -0.173 RESID 12 (V): C 176.825 176.825 174.432 2.393 RESID 12 (V): CA 62.403 62.403 61.270 1.133 RESID 12 (V): CB 32.901 32.901 34.713 -1.812 RESID 12 (V): H 8.373 8.373 7.552 0.821 RESID 13 (G): N 112.483 112.483 113.306 -0.823 RESID 13 (G): C 174.515 174.515 175.077 -0.562 RESID 13 (G): CA 45.328 45.328 46.517 -1.189 RESID 13 (G): H 8.605 8.605 8.240 0.365 RESID 14 (T): N 113.531 113.531 115.909 -2.378 RESID 14 (T): HA 4.309 4.309 4.139 0.170 RESID 14 (T): C 174.742 174.742 175.614 -0.872 RESID 14 (T): CA 62.130 62.130 64.396 -2.266 RESID 14 (T): CB 69.981 69.981 69.045 0.936 RESID 14 (T): H 8.164 8.164 8.023 0.141 RESID 15 (D): N 122.439 122.439 120.491 1.948 RESID 15 (D): HA 4.510 4.510 4.456 0.054 RESID 15 (D): C 177.216 177.216 178.305 -1.089 RESID 15 (D): CA 55.262 55.262 57.361 -2.099 RESID 15 (D): CB 40.693 40.693 40.707 -0.014 RESID 15 (D): H 8.537 8.537 8.614 -0.077 RESID 16 (K): N 122.807 122.807 118.530 4.277 RESID 16 (K): HA 4.118 4.118 4.088 0.030 RESID 16 (K): C 177.430 177.430 179.210 -1.780 RESID 16 (K): CA 57.893 57.893 58.640 -0.747 RESID 16 (K): CB 32.539 32.539 31.837 0.702 RESID 16 (K): H 8.288 8.288 7.421 0.867 RESID 17 (E): N 119.492 119.492 119.346 0.146 RESID 17 (E): HA 4.112 4.112 4.147 -0.035 RESID 17 (E): C 178.007 178.007 179.000 -0.993 RESID 17 (E): CA 58.252 58.252 58.996 -0.744 RESID 17 (E): CB 29.647 29.647 29.425 0.222 RESID 17 (E): H 8.221 8.221 7.738 0.483 RESID 18 (L): N 119.493 119.493 117.027 2.466 RESID 18 (L): HA 4.147 4.147 4.304 -0.157 RESID 18 (L): C 178.359 178.359 179.255 -0.896 RESID 18 (L): CA 56.422 56.422 57.495 -1.073 RESID 18 (L): CB 41.760 41.760 41.152 0.608 RESID 18 (L): H 7.998 7.998 7.914 0.084 RESID 19 (S): N 114.728 114.728 114.352 0.376 RESID 19 (S): HA 4.113 4.113 4.124 -0.011 RESID 19 (S): C 175.912 175.912 176.075 -0.163 RESID 19 (S): CA 60.881 60.881 61.659 -0.778 RESID 19 (S): CB 63.043 63.043 62.873 0.170 RESID 19 (S): H 8.068 8.068 7.898 0.170 RESID 20 (D): N 121.206 121.206 121.827 -0.621 RESID 20 (D): HA 4.448 4.448 4.431 0.017 RESID 20 (D): C 177.598 177.598 178.143 -0.545 RESID 20 (D): CA 55.995 55.995 56.752 -0.757 RESID 20 (D): CB 40.539 40.539 41.032 -0.493 RESID 20 (D): H 8.301 8.301 7.417 0.884 RESID 21 (L): N 119.944 119.944 119.768 0.176 RESID 21 (L): HA 4.142 4.142 4.447 -0.305 RESID 21 (L): C 177.822 177.822 178.080 -0.258 RESID 21 (L): CA 56.439 56.439 55.889 0.550 RESID 21 (L): CB 42.252 42.252 41.393 0.859 RESID 21 (L): H 7.807 7.807 8.084 -0.277 RESID 22 (L): N 119.558 119.558 121.087 -1.529 RESID 22 (L): HA 4.076 4.076 3.935 0.141 RESID 22 (L): C 177.131 177.131 177.813 -0.682 RESID 22 (L): CA 56.055 56.055 58.472 -2.417 RESID 22 (L): CB 41.844 41.844 41.660 0.184 RESID 22 (L): H 7.878 7.878 7.570 0.308 RESID 23 (D): N 119.509 119.509 119.232 0.277 RESID 23 (D): HA 4.464 4.464 4.210 0.254 RESID 23 (D): C 177.379 177.379 178.300 -0.921 RESID 23 (D): CA 54.927 54.927 57.226 -2.299 RESID 23 (D): CB 40.739 40.739 40.289 0.450 RESID 23 (D): H 7.990 7.990 7.692 0.298 RESID 24 (F): N 121.219 121.219 116.787 4.432 RESID 24 (F): HA 4.466 4.466 4.365 0.101 RESID 24 (F): C 176.875 176.875 177.793 -0.918 RESID 24 (F): CA 59.229 59.229 59.712 -0.484 RESID 24 (F): CB 39.007 39.007 38.436 0.571 RESID 24 (F): H 8.204 8.204 7.187 1.017 RESID 25 (S): N 115.500 115.500 116.461 -0.961 RESID 25 (S): HA 4.108 4.108 4.750 -0.642 RESID 25 (S): C 175.386 175.386 176.252 -0.866 RESID 25 (S): CA 60.758 60.758 61.520 -0.762 RESID 25 (S): CB 62.998 62.998 63.246 -0.248 RESID 25 (S): H 8.326 8.326 7.868 0.458 RESID 26 (M): N 119.723 119.723 116.838 2.885 RESID 26 (M): HA 4.363 4.363 4.676 -0.313 RESID 26 (M): C 176.450 176.450 177.233 -0.783 RESID 26 (M): CA 55.949 55.949 56.454 -0.505 RESID 26 (M): CB 31.868 31.868 32.681 -0.813 RESID 26 (M): H 7.889 7.889 7.994 -0.105 RESID 27 (M): N 117.872 117.872 119.372 -1.500 RESID 27 (M): HA 4.186 4.186 4.406 -0.220 RESID 27 (M): C 175.341 175.341 176.475 -1.134 RESID 27 (M): CA 56.102 56.102 55.270 0.832 RESID 27 (M): CB 33.161 33.161 33.215 -0.054 RESID 27 (M): H 7.656 7.656 7.453 0.203 RESID 28 (F): N 118.702 118.702 122.453 -3.751 RESID 28 (F): HA 4.804 4.804 4.404 0.400 RESID 28 (F): C 173.132 173.132 175.321 -2.189 RESID 28 (F): CA 54.795 54.795 57.825 -3.030 RESID 28 (F): CB 38.729 38.729 38.488 0.241 RESID 28 (F): H 7.682 7.682 7.817 -0.135 RESID 29 (P): HA 4.461 4.461 4.429 0.032 RESID 29 (P): C 176.360 176.360 176.457 -0.097 RESID 29 (P): CA 62.820 62.820 63.203 -0.383 RESID 29 (P): CB 31.581 31.581 32.232 -0.651 RESID 30 (L): N 123.391 123.391 121.694 1.697 RESID 30 (L): HA 4.539 4.539 4.470 0.069 RESID 30 (L): C 175.365 175.365 175.898 -0.533 RESID 30 (L): CA 52.911 52.911 53.652 -0.741 RESID 30 (L): CB 41.673 41.673 41.898 -0.224 RESID 30 (L): H 8.284 8.284 7.737 0.547 RESID 31 (P): HA 4.438 4.438 4.406 0.032 RESID 31 (P): C 176.688 176.688 176.242 0.446 RESID 31 (P): CA 62.880 62.880 62.719 0.161 RESID 31 (P): CB 32.043 32.043 31.078 0.965 RESID 32 (V): N 120.844 120.844 128.145 -7.301 RESID 32 (V): HA 4.140 4.140 4.058 0.082 RESID 32 (V): C 176.579 176.579 176.000 0.579 RESID 32 (V): CA 62.241 62.241 62.105 0.137 RESID 32 (V): CB 32.809 32.809 30.991 1.819 RESID 32 (V): H 8.344 8.344 8.231 0.113 RESID 33 (T): N 118.041 118.041 119.652 -1.611 RESID 33 (T): HA 4.373 4.373 4.300 0.073 RESID 33 (T): C 174.172 174.172 175.047 -0.875 RESID 33 (T): CA 61.407 61.407 62.220 -0.813 RESID 33 (T): CB 69.891 69.891 68.234 1.657 RESID 33 (T): H 8.326 8.326 8.172 0.154 RESID 34 (N): N 121.367 121.367 124.093 -2.726 RESID 34 (N): HA 4.709 4.709 4.649 0.060 RESID 34 (N): C 175.639 175.639 176.807 -1.168 RESID 34 (N): CA 53.218 53.218 53.627 -0.409 RESID 34 (N): CB 38.957 38.957 38.749 0.207 RESID 34 (N): H 8.526 8.526 8.105 0.421 RESID 35 (G): N 109.437 109.437 109.981 -0.544 RESID 35 (G): C 174.112 174.112 175.095 -0.983 RESID 35 (G): CA 45.370 45.370 45.842 -0.472 RESID 35 (G): H 8.449 8.449 8.469 -0.020 RESID 36 (K): N 120.614 120.614 126.748 -6.134 RESID 36 (K): HA 4.303 4.303 4.343 -0.040 RESID 36 (K): C 177.182 177.182 176.578 0.604 RESID 36 (K): CA 56.300 56.300 54.872 1.428 RESID 36 (K): CB 32.895 32.895 31.347 1.548 RESID 36 (K): H 8.261 8.261 7.989 0.272 RESID 37 (G): N 110.011 110.011 111.823 -1.812 RESID 37 (G): C 173.463 173.463 174.266 -0.803 RESID 37 (G): CA 45.122 45.122 45.159 -0.037 RESID 37 (G): H 8.484 8.484 8.430 0.054 RESID 38 (R): N 121.698 121.698 123.524 -1.826 RESID 38 (R): HA 4.619 4.619 4.587 0.032 RESID 38 (R): C 173.448 173.448 174.331 -0.883 RESID 38 (R): CA 53.702 53.702 53.742 -0.040 RESID 38 (R): CB 30.121 30.121 31.258 -1.137 RESID 38 (R): H 8.105 8.105 7.979 0.126 N HA C CA CB H RESID 3 (M): 1.723 -0.127 0.928 2.038 2.986 0.800 RESID 4 (N): -4.116 -0.104 -0.422 -0.110 0.738 0.151 RESID 5 (Q): -0.661 -0.013 -0.822 0.076 0.542 0.424 RESID 6 (P): ----- -0.054 0.532 0.425 0.055 ----- RESID 7 (Q): -0.347 0.083 -0.084 -0.209 0.512 0.308 RESID 8 (R): 0.447 0.032 -0.689 0.340 -0.009 -0.004 RESID 9 (M): 0.408 0.106 -1.023 -1.046 1.351 0.029 RESID 10 (A): -3.443 0.033 -1.437 -0.792 -0.449 -0.089 RESID 11 (P): ----- -0.054 0.038 -1.367 -0.179 ----- RESID 12 (V): 2.845 -0.173 2.393 1.133 -1.812 0.821 RESID 13 (G): -0.823 ----- -0.562 -1.189 ----- 0.365 RESID 14 (T): -2.378 0.170 -0.872 -2.266 0.936 0.141 RESID 15 (D): 1.948 0.054 -1.089 -2.099 -0.014 -0.077 RESID 16 (K): 4.277 0.030 -1.780 -0.747 0.702 0.867 RESID 17 (E): 0.146 -0.035 -0.993 -0.744 0.222 0.483 RESID 18 (L): 2.466 -0.157 -0.896 -1.073 0.608 0.084 RESID 19 (S): 0.376 -0.011 -0.163 -0.778 0.170 0.170 RESID 20 (D): -0.621 0.017 -0.545 -0.757 -0.493 0.884 RESID 21 (L): 0.176 -0.305 -0.258 0.550 0.859 -0.277 RESID 22 (L): -1.529 0.141 -0.682 -2.417 0.184 0.308 RESID 23 (D): 0.277 0.254 -0.921 -2.299 0.450 0.298 RESID 24 (F): 4.432 0.101 -0.918 -0.484 0.571 1.017 RESID 25 (S): -0.961 -0.642 -0.866 -0.762 -0.248 0.458 RESID 26 (M): 2.885 -0.313 -0.783 -0.505 -0.813 -0.105 RESID 27 (M): -1.500 -0.220 -1.134 0.832 -0.054 0.203 RESID 28 (F): -3.751 0.400 -2.189 -3.030 0.241 -0.135 RESID 29 (P): ----- 0.032 -0.097 -0.383 -0.651 ----- RESID 30 (L): 1.697 0.069 -0.533 -0.741 -0.224 0.547 RESID 31 (P): ----- 0.032 0.446 0.161 0.965 ----- RESID 32 (V): -7.301 0.082 0.579 0.137 1.819 0.113 RESID 33 (T): -1.611 0.073 -0.875 -0.813 1.657 0.154 RESID 34 (N): -2.726 0.060 -1.168 -0.409 0.207 0.421 RESID 35 (G): -0.544 ----- -0.983 -0.472 ----- -0.020 RESID 36 (K): -6.134 -0.040 0.604 1.428 1.548 0.272 RESID 37 (G): -1.812 ----- -0.803 -0.037 ----- 0.054 RESID 38 (R): -1.826 0.032 -0.883 -0.040 -1.137 0.126 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 32 Average Difference: 0.562 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 37 Average Difference: 0.015 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 37 Average Difference: 0.514 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 37 Average Difference: 0.482 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 34 Average Difference: -0.339 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 32 Average Difference: -0.275 +/- 0.329 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.603 -0.131 RESID 2 (S): C 174.628 174.628 174.159 0.469 RESID 2 (S): CA 58.397 58.397 58.345 0.052 RESID 2 (S): CB 63.896 63.896 62.402 1.494 RESID 3 (M): N 122.147 122.147 124.590 -2.443 RESID 3 (M): HA 4.490 4.490 4.592 -0.102 RESID 3 (M): C 175.934 175.934 174.870 1.064 RESID 3 (M): CA 55.552 55.552 55.210 0.342 RESID 3 (M): CB 32.645 32.645 33.816 -1.171 RESID 3 (M): H 8.627 8.627 8.017 0.610 RESID 4 (N): N 119.930 119.930 120.490 -0.560 RESID 4 (N): HA 4.654 4.654 4.483 0.171 RESID 4 (N): C 174.695 174.695 174.034 0.661 RESID 4 (N): CA 53.237 53.237 53.609 -0.373 RESID 4 (N): CB 38.768 38.768 38.826 -0.058 RESID 4 (N): H 8.497 8.497 8.632 -0.135 RESID 5 (Q): N 121.523 121.523 120.688 0.835 RESID 5 (Q): HA 4.593 4.593 4.390 0.203 RESID 5 (Q): C 173.849 173.849 174.885 -1.036 RESID 5 (Q): CA 53.724 53.724 54.776 -1.052 RESID 5 (Q): CB 28.914 28.914 29.030 -0.116 RESID 5 (Q): H 8.322 8.322 8.492 -0.170 RESID 6 (P): HA 4.378 4.378 4.410 -0.032 RESID 6 (P): C 176.816 176.816 176.528 0.288 RESID 6 (P): CA 63.157 63.157 62.489 0.668 RESID 6 (P): CB 32.086 32.086 32.272 -0.186 RESID 7 (Q): N 121.005 121.005 118.093 2.912 RESID 7 (Q): HA 4.245 4.245 4.278 -0.033 RESID 7 (Q): C 175.941 175.941 175.942 -0.001 RESID 7 (Q): CA 55.785 55.785 55.542 0.243 RESID 7 (Q): CB 29.495 29.495 29.236 0.259 RESID 7 (Q): H 8.576 8.576 8.319 0.257 RESID 8 (R): N 122.928 122.928 120.976 1.952 RESID 8 (R): HA 4.287 4.287 4.289 -0.002 RESID 8 (R): C 176.061 176.061 176.420 -0.359 RESID 8 (R): CA 55.996 55.996 55.873 0.123 RESID 8 (R): CB 30.816 30.816 29.837 0.979 RESID 8 (R): H 8.449 8.449 8.515 -0.066 RESID 9 (M): N 122.430 122.430 122.391 0.039 RESID 9 (M): HA 4.450 4.450 4.508 -0.058 RESID 9 (M): C 175.469 175.469 177.032 -1.563 RESID 9 (M): CA 54.941 54.941 55.215 -0.274 RESID 9 (M): CB 33.058 33.058 32.808 0.250 RESID 9 (M): H 8.471 8.471 8.172 0.299 RESID 10 (A): N 127.153 127.153 127.158 -0.005 RESID 10 (A): HA 4.541 4.541 4.423 0.118 RESID 10 (A): C 175.353 175.353 176.632 -1.279 RESID 10 (A): CA 50.487 50.487 51.054 -0.567 RESID 10 (A): CB 18.031 18.031 18.817 -0.786 RESID 10 (A): H 8.398 8.398 8.337 0.061 RESID 11 (P): HA 4.438 4.438 4.417 0.021 RESID 11 (P): C 176.896 176.896 176.809 0.087 RESID 11 (P): CA 62.855 62.855 64.303 -1.448 RESID 11 (P): CB 32.021 32.021 32.346 -0.325 RESID 12 (V): N 120.652 120.652 116.070 4.582 RESID 12 (V): HA 4.090 4.090 4.281 -0.191 RESID 12 (V): C 176.825 176.825 175.704 1.121 RESID 12 (V): CA 62.403 62.403 60.724 1.679 RESID 12 (V): CB 32.901 32.901 33.538 -0.637 RESID 12 (V): H 8.373 8.373 7.421 0.952 RESID 13 (G): N 112.483 112.483 111.150 1.333 RESID 13 (G): C 174.515 174.515 175.327 -0.812 RESID 13 (G): CA 45.328 45.328 46.237 -0.909 RESID 13 (G): H 8.605 8.605 8.435 0.170 RESID 14 (T): N 113.531 113.531 117.723 -4.192 RESID 14 (T): HA 4.309 4.309 4.458 -0.149 RESID 14 (T): C 174.742 174.742 175.321 -0.579 RESID 14 (T): CA 62.130 62.130 63.807 -1.677 RESID 14 (T): CB 69.981 69.981 68.705 1.276 RESID 14 (T): H 8.164 8.164 8.209 -0.045 RESID 15 (D): N 122.439 122.439 120.795 1.644 RESID 15 (D): HA 4.510 4.510 4.401 0.109 RESID 15 (D): C 177.216 177.216 178.280 -1.064 RESID 15 (D): CA 55.262 55.262 57.557 -2.295 RESID 15 (D): CB 40.693 40.693 40.704 -0.011 RESID 15 (D): H 8.537 8.537 8.660 -0.123 RESID 16 (K): N 122.807 122.807 118.168 4.639 RESID 16 (K): HA 4.118 4.118 4.091 0.027 RESID 16 (K): C 177.430 177.430 179.072 -1.642 RESID 16 (K): CA 57.893 57.893 58.713 -0.820 RESID 16 (K): CB 32.539 32.539 31.935 0.604 RESID 16 (K): H 8.288 8.288 7.387 0.901 RESID 17 (E): N 119.492 119.492 119.631 -0.139 RESID 17 (E): HA 4.112 4.112 4.070 0.042 RESID 17 (E): C 178.007 178.007 179.260 -1.253 RESID 17 (E): CA 58.252 58.252 59.310 -1.058 RESID 17 (E): CB 29.647 29.647 29.677 -0.030 RESID 17 (E): H 8.221 8.221 7.508 0.713 RESID 18 (L): N 119.493 119.493 116.493 3.000 RESID 18 (L): HA 4.147 4.147 4.215 -0.068 RESID 18 (L): C 178.359 178.359 178.945 -0.586 RESID 18 (L): CA 56.422 56.422 57.933 -1.511 RESID 18 (L): CB 41.760 41.760 41.171 0.589 RESID 18 (L): H 7.998 7.998 8.067 -0.069 RESID 19 (S): N 114.728 114.728 115.416 -0.688 RESID 19 (S): HA 4.113 4.113 4.087 0.026 RESID 19 (S): C 175.912 175.912 176.000 -0.088 RESID 19 (S): CA 60.881 60.881 61.560 -0.679 RESID 19 (S): CB 63.043 63.043 62.669 0.374 RESID 19 (S): H 8.068 8.068 7.654 0.414 RESID 20 (D): N 121.206 121.206 122.429 -1.223 RESID 20 (D): HA 4.448 4.448 4.227 0.221 RESID 20 (D): C 177.598 177.598 178.450 -0.852 RESID 20 (D): CA 55.995 55.995 57.266 -1.271 RESID 20 (D): CB 40.539 40.539 40.671 -0.132 RESID 20 (D): H 8.301 8.301 8.026 0.275 RESID 21 (L): N 119.944 119.944 118.887 1.057 RESID 21 (L): HA 4.142 4.142 4.518 -0.376 RESID 21 (L): C 177.822 177.822 178.694 -0.872 RESID 21 (L): CA 56.439 56.439 55.742 0.697 RESID 21 (L): CB 42.252 42.252 41.124 1.128 RESID 21 (L): H 7.807 7.807 8.150 -0.343 RESID 22 (L): N 119.558 119.558 122.071 -2.513 RESID 22 (L): HA 4.076 4.076 4.043 0.033 RESID 22 (L): C 177.131 177.131 177.888 -0.757 RESID 22 (L): CA 56.055 56.055 57.878 -1.823 RESID 22 (L): CB 41.844 41.844 41.656 0.188 RESID 22 (L): H 7.878 7.878 7.843 0.035 RESID 23 (D): N 119.509 119.509 120.027 -0.518 RESID 23 (D): HA 4.464 4.464 4.239 0.225 RESID 23 (D): C 177.379 177.379 178.525 -1.146 RESID 23 (D): CA 54.927 54.927 57.482 -2.555 RESID 23 (D): CB 40.739 40.739 40.600 0.139 RESID 23 (D): H 7.990 7.990 7.681 0.309 RESID 24 (F): N 121.219 121.219 116.725 4.494 RESID 24 (F): HA 4.466 4.466 4.293 0.173 RESID 24 (F): C 176.875 176.875 177.797 -0.922 RESID 24 (F): CA 59.229 59.229 59.551 -0.322 RESID 24 (F): CB 39.007 39.007 38.184 0.823 RESID 24 (F): H 8.204 8.204 7.665 0.539 RESID 25 (S): N 115.500 115.500 116.220 -0.720 RESID 25 (S): HA 4.108 4.108 4.682 -0.574 RESID 25 (S): C 175.386 175.386 176.170 -0.784 RESID 25 (S): CA 60.758 60.758 61.693 -0.935 RESID 25 (S): CB 62.998 62.998 63.373 -0.375 RESID 25 (S): H 8.326 8.326 7.879 0.447 RESID 26 (M): N 119.723 119.723 117.722 2.001 RESID 26 (M): HA 4.363 4.363 4.561 -0.198 RESID 26 (M): C 176.450 176.450 177.399 -0.949 RESID 26 (M): CA 55.949 55.949 56.801 -0.852 RESID 26 (M): CB 31.868 31.868 32.643 -0.775 RESID 26 (M): H 7.889 7.889 7.880 0.009 RESID 27 (M): N 117.872 117.872 118.788 -0.916 RESID 27 (M): HA 4.186 4.186 4.322 -0.136 RESID 27 (M): C 175.341 175.341 176.857 -1.516 RESID 27 (M): CA 56.102 56.102 57.140 -1.038 RESID 27 (M): CB 33.161 33.161 33.349 -0.188 RESID 27 (M): H 7.656 7.656 7.397 0.259 RESID 28 (F): N 118.702 118.702 121.324 -2.622 RESID 28 (F): HA 4.804 4.804 4.432 0.372 RESID 28 (F): C 173.132 173.132 175.151 -2.019 RESID 28 (F): CA 54.795 54.795 57.275 -2.480 RESID 28 (F): CB 38.729 38.729 38.248 0.480 RESID 28 (F): H 7.682 7.682 7.769 -0.087 RESID 29 (P): HA 4.461 4.461 4.439 0.022 RESID 29 (P): C 176.360 176.360 176.374 -0.014 RESID 29 (P): CA 62.820 62.820 63.260 -0.440 RESID 29 (P): CB 31.581 31.581 31.884 -0.303 RESID 30 (L): N 123.391 123.391 121.482 1.909 RESID 30 (L): HA 4.539 4.539 4.583 -0.044 RESID 30 (L): C 175.365 175.365 176.111 -0.746 RESID 30 (L): CA 52.911 52.911 53.376 -0.465 RESID 30 (L): CB 41.673 41.673 41.855 -0.182 RESID 30 (L): H 8.284 8.284 7.729 0.555 RESID 31 (P): HA 4.438 4.438 4.388 0.050 RESID 31 (P): C 176.688 176.688 175.754 0.934 RESID 31 (P): CA 62.880 62.880 62.641 0.239 RESID 31 (P): CB 32.043 32.043 30.292 1.751 RESID 32 (V): N 120.844 120.844 124.756 -3.912 RESID 32 (V): HA 4.140 4.140 4.088 0.052 RESID 32 (V): C 176.579 176.579 175.857 0.722 RESID 32 (V): CA 62.241 62.241 61.698 0.543 RESID 32 (V): CB 32.809 32.809 32.329 0.480 RESID 32 (V): H 8.344 8.344 8.011 0.333 RESID 33 (T): N 118.041 118.041 122.231 -4.190 RESID 33 (T): HA 4.373 4.373 4.398 -0.025 RESID 33 (T): C 174.172 174.172 174.709 -0.537 RESID 33 (T): CA 61.407 61.407 61.525 -0.117 RESID 33 (T): CB 69.891 69.891 67.695 2.196 RESID 33 (T): H 8.326 8.326 8.416 -0.090 RESID 34 (N): N 121.367 121.367 118.588 2.779 RESID 34 (N): HA 4.709 4.709 4.372 0.337 RESID 34 (N): C 175.639 175.639 175.907 -0.268 RESID 34 (N): CA 53.218 53.218 53.851 -0.633 RESID 34 (N): CB 38.957 38.957 37.655 1.302 RESID 34 (N): H 8.526 8.526 8.393 0.133 RESID 35 (G): N 109.437 109.437 107.043 2.394 RESID 35 (G): C 174.112 174.112 174.225 -0.113 RESID 35 (G): CA 45.370 45.370 46.327 -0.957 RESID 35 (G): H 8.449 8.449 8.340 0.109 RESID 36 (K): N 120.614 120.614 121.469 -0.855 RESID 36 (K): HA 4.303 4.303 4.413 -0.110 RESID 36 (K): C 177.182 177.182 175.321 1.861 RESID 36 (K): CA 56.300 56.300 56.471 -0.171 RESID 36 (K): CB 32.895 32.895 32.664 0.231 RESID 36 (K): H 8.261 8.261 7.941 0.320 RESID 37 (G): N 110.011 110.011 112.950 -2.939 RESID 37 (G): C 173.463 173.463 175.094 -1.631 RESID 37 (G): CA 45.122 45.122 45.589 -0.467 RESID 37 (G): H 8.484 8.484 8.846 -0.362 RESID 38 (R): N 121.698 121.698 120.817 0.881 RESID 38 (R): HA 4.619 4.619 4.267 0.352 RESID 38 (R): C 173.448 173.448 175.510 -2.062 RESID 38 (R): CA 53.702 53.702 57.401 -3.699 RESID 38 (R): CB 30.121 30.121 28.870 1.250 RESID 38 (R): H 8.105 8.105 8.681 -0.576 N HA C CA CB H RESID 3 (M): -2.443 -0.102 1.064 0.342 -1.171 0.610 RESID 4 (N): -0.560 0.171 0.661 -0.373 -0.058 -0.135 RESID 5 (Q): 0.835 0.203 -1.036 -1.052 -0.116 -0.170 RESID 6 (P): ----- -0.032 0.288 0.668 -0.186 ----- RESID 7 (Q): 2.912 -0.033 -0.001 0.243 0.259 0.257 RESID 8 (R): 1.952 -0.002 -0.359 0.123 0.979 -0.066 RESID 9 (M): 0.039 -0.058 -1.563 -0.274 0.250 0.299 RESID 10 (A): -0.005 0.118 -1.279 -0.567 -0.786 0.061 RESID 11 (P): ----- 0.021 0.087 -1.448 -0.325 ----- RESID 12 (V): 4.582 -0.191 1.121 1.679 -0.637 0.952 RESID 13 (G): 1.333 ----- -0.812 -0.909 ----- 0.170 RESID 14 (T): -4.192 -0.149 -0.579 -1.677 1.276 -0.045 RESID 15 (D): 1.644 0.109 -1.064 -2.295 -0.011 -0.123 RESID 16 (K): 4.639 0.027 -1.642 -0.820 0.604 0.901 RESID 17 (E): -0.139 0.042 -1.253 -1.058 -0.030 0.713 RESID 18 (L): 3.000 -0.068 -0.586 -1.511 0.589 -0.069 RESID 19 (S): -0.688 0.026 -0.088 -0.679 0.374 0.414 RESID 20 (D): -1.223 0.221 -0.852 -1.271 -0.132 0.275 RESID 21 (L): 1.057 -0.376 -0.872 0.697 1.128 -0.343 RESID 22 (L): -2.513 0.033 -0.757 -1.823 0.188 0.035 RESID 23 (D): -0.518 0.225 -1.146 -2.555 0.139 0.309 RESID 24 (F): 4.494 0.173 -0.922 -0.322 0.823 0.539 RESID 25 (S): -0.720 -0.574 -0.784 -0.935 -0.375 0.447 RESID 26 (M): 2.001 -0.198 -0.949 -0.852 -0.775 0.009 RESID 27 (M): -0.916 -0.136 -1.516 -1.038 -0.188 0.259 RESID 28 (F): -2.622 0.372 -2.019 -2.480 0.480 -0.087 RESID 29 (P): ----- 0.022 -0.014 -0.440 -0.303 ----- RESID 30 (L): 1.909 -0.044 -0.746 -0.465 -0.182 0.555 RESID 31 (P): ----- 0.050 0.934 0.239 1.751 ----- RESID 32 (V): -3.912 0.052 0.722 0.543 0.480 0.333 RESID 33 (T): -4.190 -0.025 -0.537 -0.117 2.196 -0.090 RESID 34 (N): 2.779 0.337 -0.268 -0.633 1.302 0.133 RESID 35 (G): 2.394 ----- -0.113 -0.957 ----- 0.109 RESID 36 (K): -0.855 -0.110 1.861 -0.171 0.231 0.320 RESID 37 (G): -2.939 ----- -1.631 -0.467 ----- -0.362 RESID 38 (R): 0.881 0.352 -2.062 -3.699 1.250 -0.576 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 32 Average Difference: -0.251 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 37 Average Difference: -0.010 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 37 Average Difference: 0.493 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 37 Average Difference: 0.711 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 34 Average Difference: -0.309 +/- 0.772 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 32 Average Difference: -0.176 +/- 0.355 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.416 0.056 RESID 2 (S): C 174.628 174.628 175.605 -0.977 RESID 2 (S): CA 58.397 58.397 59.563 -1.166 RESID 2 (S): CB 63.896 63.896 63.641 0.255 RESID 3 (M): N 122.147 122.147 122.768 -0.621 RESID 3 (M): HA 4.490 4.490 4.492 -0.002 RESID 3 (M): C 175.934 175.934 174.706 1.228 RESID 3 (M): CA 55.552 55.552 54.860 0.692 RESID 3 (M): CB 32.645 32.645 32.693 -0.048 RESID 3 (M): H 8.627 8.627 7.746 0.881 RESID 4 (N): N 119.930 119.930 124.458 -4.528 RESID 4 (N): HA 4.654 4.654 4.879 -0.225 RESID 4 (N): C 174.695 174.695 174.571 0.124 RESID 4 (N): CA 53.237 53.237 52.962 0.275 RESID 4 (N): CB 38.768 38.768 39.565 -0.797 RESID 4 (N): H 8.497 8.497 8.548 -0.051 RESID 5 (Q): N 121.523 121.523 124.821 -3.298 RESID 5 (Q): HA 4.593 4.593 4.604 -0.011 RESID 5 (Q): C 173.849 173.849 174.132 -0.283 RESID 5 (Q): CA 53.724 53.724 54.059 -0.335 RESID 5 (Q): CB 28.914 28.914 28.354 0.560 RESID 5 (Q): H 8.322 8.322 8.419 -0.097 RESID 6 (P): HA 4.378 4.378 4.358 0.020 RESID 6 (P): C 176.816 176.816 176.586 0.230 RESID 6 (P): CA 63.157 63.157 62.699 0.458 RESID 6 (P): CB 32.086 32.086 32.270 -0.184 RESID 7 (Q): N 121.005 121.005 118.423 2.582 RESID 7 (Q): HA 4.245 4.245 4.121 0.124 RESID 7 (Q): C 175.941 175.941 176.109 -0.168 RESID 7 (Q): CA 55.785 55.785 55.589 0.196 RESID 7 (Q): CB 29.495 29.495 29.189 0.306 RESID 7 (Q): H 8.576 8.576 8.256 0.320 RESID 8 (R): N 122.928 122.928 121.082 1.846 RESID 8 (R): HA 4.287 4.287 4.140 0.147 RESID 8 (R): C 176.061 176.061 176.713 -0.652 RESID 8 (R): CA 55.996 55.996 56.664 -0.668 RESID 8 (R): CB 30.816 30.816 30.428 0.388 RESID 8 (R): H 8.449 8.449 8.547 -0.098 RESID 9 (M): N 122.430 122.430 122.008 0.422 RESID 9 (M): HA 4.450 4.450 4.467 -0.017 RESID 9 (M): C 175.469 175.469 176.044 -0.575 RESID 9 (M): CA 54.941 54.941 56.268 -1.327 RESID 9 (M): CB 33.058 33.058 32.673 0.385 RESID 9 (M): H 8.471 8.471 8.115 0.356 RESID 10 (A): N 127.153 127.153 128.952 -1.799 RESID 10 (A): HA 4.541 4.541 4.476 0.065 RESID 10 (A): C 175.353 175.353 176.291 -0.938 RESID 10 (A): CA 50.487 50.487 50.803 -0.316 RESID 10 (A): CB 18.031 18.031 18.530 -0.499 RESID 10 (A): H 8.398 8.398 8.281 0.117 RESID 11 (P): HA 4.438 4.438 4.420 0.018 RESID 11 (P): C 176.896 176.896 177.024 -0.128 RESID 11 (P): CA 62.855 62.855 63.465 -0.610 RESID 11 (P): CB 32.021 32.021 32.404 -0.383 RESID 12 (V): N 120.652 120.652 117.040 3.612 RESID 12 (V): HA 4.090 4.090 4.177 -0.087 RESID 12 (V): C 176.825 176.825 175.783 1.042 RESID 12 (V): CA 62.403 62.403 61.723 0.680 RESID 12 (V): CB 32.901 32.901 33.833 -0.932 RESID 12 (V): H 8.373 8.373 7.561 0.812 RESID 13 (G): N 112.483 112.483 115.477 -2.994 RESID 13 (G): C 174.515 174.515 175.049 -0.534 RESID 13 (G): CA 45.328 45.328 45.605 -0.277 RESID 13 (G): H 8.605 8.605 8.447 0.158 RESID 14 (T): N 113.531 113.531 116.734 -3.203 RESID 14 (T): HA 4.309 4.309 4.047 0.262 RESID 14 (T): C 174.742 174.742 175.301 -0.559 RESID 14 (T): CA 62.130 62.130 65.334 -3.204 RESID 14 (T): CB 69.981 69.981 68.697 1.284 RESID 14 (T): H 8.164 8.164 8.384 -0.220 RESID 15 (D): N 122.439 122.439 119.814 2.625 RESID 15 (D): HA 4.510 4.510 4.456 0.054 RESID 15 (D): C 177.216 177.216 178.325 -1.109 RESID 15 (D): CA 55.262 55.262 57.392 -2.130 RESID 15 (D): CB 40.693 40.693 40.792 -0.099 RESID 15 (D): H 8.537 8.537 8.669 -0.132 RESID 16 (K): N 122.807 122.807 118.387 4.420 RESID 16 (K): HA 4.118 4.118 4.218 -0.100 RESID 16 (K): C 177.430 177.430 179.139 -1.709 RESID 16 (K): CA 57.893 57.893 57.908 -0.015 RESID 16 (K): CB 32.539 32.539 31.993 0.546 RESID 16 (K): H 8.288 8.288 7.599 0.689 RESID 17 (E): N 119.492 119.492 120.141 -0.649 RESID 17 (E): HA 4.112 4.112 4.171 -0.059 RESID 17 (E): C 178.007 178.007 178.960 -0.953 RESID 17 (E): CA 58.252 58.252 58.878 -0.626 RESID 17 (E): CB 29.647 29.647 29.372 0.275 RESID 17 (E): H 8.221 8.221 7.814 0.407 RESID 18 (L): N 119.493 119.493 117.230 2.263 RESID 18 (L): HA 4.147 4.147 4.287 -0.140 RESID 18 (L): C 178.359 178.359 179.302 -0.943 RESID 18 (L): CA 56.422 56.422 57.715 -1.293 RESID 18 (L): CB 41.760 41.760 41.075 0.684 RESID 18 (L): H 7.998 7.998 7.889 0.109 RESID 19 (S): N 114.728 114.728 114.944 -0.216 RESID 19 (S): HA 4.113 4.113 4.121 -0.008 RESID 19 (S): C 175.912 175.912 176.673 -0.761 RESID 19 (S): CA 60.881 60.881 61.741 -0.860 RESID 19 (S): CB 63.043 63.043 62.618 0.425 RESID 19 (S): H 8.068 8.068 8.000 0.068 RESID 20 (D): N 121.206 121.206 121.455 -0.249 RESID 20 (D): HA 4.448 4.448 4.458 -0.010 RESID 20 (D): C 177.598 177.598 178.319 -0.721 RESID 20 (D): CA 55.995 55.995 56.550 -0.555 RESID 20 (D): CB 40.539 40.539 41.069 -0.530 RESID 20 (D): H 8.301 8.301 7.537 0.764 RESID 21 (L): N 119.944 119.944 119.243 0.701 RESID 21 (L): HA 4.142 4.142 4.556 -0.414 RESID 21 (L): C 177.822 177.822 178.204 -0.382 RESID 21 (L): CA 56.439 56.439 55.932 0.506 RESID 21 (L): CB 42.252 42.252 41.360 0.892 RESID 21 (L): H 7.807 7.807 7.990 -0.183 RESID 22 (L): N 119.558 119.558 121.715 -2.157 RESID 22 (L): HA 4.076 4.076 4.034 0.042 RESID 22 (L): C 177.131 177.131 178.087 -0.956 RESID 22 (L): CA 56.055 56.055 57.931 -1.875 RESID 22 (L): CB 41.844 41.844 41.611 0.233 RESID 22 (L): H 7.878 7.878 7.722 0.156 RESID 23 (D): N 119.509 119.509 119.664 -0.155 RESID 23 (D): HA 4.464 4.464 4.222 0.242 RESID 23 (D): C 177.379 177.379 178.501 -1.122 RESID 23 (D): CA 54.927 54.927 57.488 -2.561 RESID 23 (D): CB 40.739 40.739 40.549 0.190 RESID 23 (D): H 7.990 7.990 7.580 0.410 RESID 24 (F): N 121.219 121.219 117.543 3.676 RESID 24 (F): HA 4.466 4.466 4.222 0.244 RESID 24 (F): C 176.875 176.875 177.698 -0.823 RESID 24 (F): CA 59.229 59.229 59.898 -0.669 RESID 24 (F): CB 39.007 39.007 38.287 0.720 RESID 24 (F): H 8.204 8.204 7.355 0.849 RESID 25 (S): N 115.500 115.500 116.008 -0.508 RESID 25 (S): HA 4.108 4.108 4.676 -0.568 RESID 25 (S): C 175.386 175.386 176.099 -0.713 RESID 25 (S): CA 60.758 60.758 61.427 -0.669 RESID 25 (S): CB 62.998 62.998 63.473 -0.475 RESID 25 (S): H 8.326 8.326 7.977 0.349 RESID 26 (M): N 119.723 119.723 116.127 3.596 RESID 26 (M): HA 4.363 4.363 4.704 -0.341 RESID 26 (M): C 176.450 176.450 177.359 -0.909 RESID 26 (M): CA 55.949 55.949 56.254 -0.305 RESID 26 (M): CB 31.868 31.868 32.972 -1.104 RESID 26 (M): H 7.889 7.889 7.829 0.060 RESID 27 (M): N 117.872 117.872 119.045 -1.173 RESID 27 (M): HA 4.186 4.186 4.326 -0.140 RESID 27 (M): C 175.341 175.341 176.820 -1.479 RESID 27 (M): CA 56.102 56.102 57.197 -1.095 RESID 27 (M): CB 33.161 33.161 33.413 -0.253 RESID 27 (M): H 7.656 7.656 7.423 0.233 RESID 28 (F): N 118.702 118.702 121.702 -3.000 RESID 28 (F): HA 4.804 4.804 4.431 0.373 RESID 28 (F): C 173.132 173.132 175.187 -2.055 RESID 28 (F): CA 54.795 54.795 57.154 -2.360 RESID 28 (F): CB 38.729 38.729 38.150 0.579 RESID 28 (F): H 7.682 7.682 7.766 -0.084 RESID 29 (P): HA 4.461 4.461 4.332 0.129 RESID 29 (P): C 176.360 176.360 176.660 -0.300 RESID 29 (P): CA 62.820 62.820 63.540 -0.720 RESID 29 (P): CB 31.581 31.581 32.021 -0.440 RESID 30 (L): N 123.391 123.391 120.734 2.657 RESID 30 (L): HA 4.539 4.539 4.477 0.062 RESID 30 (L): C 175.365 175.365 176.133 -0.768 RESID 30 (L): CA 52.911 52.911 53.731 -0.820 RESID 30 (L): CB 41.673 41.673 41.824 -0.151 RESID 30 (L): H 8.284 8.284 7.750 0.534 RESID 31 (P): HA 4.438 4.438 4.422 0.016 RESID 31 (P): C 176.688 176.688 175.770 0.918 RESID 31 (P): CA 62.880 62.880 62.610 0.270 RESID 31 (P): CB 32.043 32.043 30.319 1.724 RESID 32 (V): N 120.844 120.844 125.962 -5.118 RESID 32 (V): HA 4.140 4.140 3.981 0.159 RESID 32 (V): C 176.579 176.579 176.657 -0.078 RESID 32 (V): CA 62.241 62.241 62.697 -0.455 RESID 32 (V): CB 32.809 32.809 31.183 1.626 RESID 32 (V): H 8.344 8.344 7.908 0.436 RESID 33 (T): N 118.041 118.041 119.443 -1.402 RESID 33 (T): HA 4.373 4.373 4.382 -0.009 RESID 33 (T): C 174.172 174.172 175.467 -1.295 RESID 33 (T): CA 61.407 61.407 62.008 -0.601 RESID 33 (T): CB 69.891 69.891 68.930 0.961 RESID 33 (T): H 8.326 8.326 8.448 -0.122 RESID 34 (N): N 121.367 121.367 118.516 2.851 RESID 34 (N): HA 4.709 4.709 4.393 0.316 RESID 34 (N): C 175.639 175.639 175.848 -0.209 RESID 34 (N): CA 53.218 53.218 55.547 -2.329 RESID 34 (N): CB 38.957 38.957 37.004 1.953 RESID 34 (N): H 8.526 8.526 8.297 0.229 RESID 35 (G): N 109.437 109.437 111.466 -2.029 RESID 35 (G): C 174.112 174.112 174.266 -0.154 RESID 35 (G): CA 45.370 45.370 45.398 -0.028 RESID 35 (G): H 8.449 8.449 8.345 0.104 RESID 36 (K): N 120.614 120.614 117.891 2.723 RESID 36 (K): HA 4.303 4.303 3.968 0.335 RESID 36 (K): C 177.182 177.182 175.611 1.571 RESID 36 (K): CA 56.300 56.300 56.397 -0.097 RESID 36 (K): CB 32.895 32.895 32.763 0.132 RESID 36 (K): H 8.261 8.261 8.099 0.162 RESID 37 (G): N 110.011 110.011 107.923 2.088 RESID 37 (G): C 173.463 173.463 172.737 0.726 RESID 37 (G): CA 45.122 45.122 44.683 0.439 RESID 37 (G): H 8.484 8.484 8.287 0.197 RESID 38 (R): N 121.698 121.698 120.383 1.315 RESID 38 (R): HA 4.619 4.619 4.648 -0.029 RESID 38 (R): C 173.448 173.448 173.532 -0.084 RESID 38 (R): CA 53.702 53.702 54.354 -0.652 RESID 38 (R): CB 30.121 30.121 30.618 -0.497 RESID 38 (R): H 8.105 8.105 7.989 0.116 N HA C CA CB H RESID 3 (M): -0.621 -0.002 1.228 0.692 -0.048 0.881 RESID 4 (N): -4.528 -0.225 0.124 0.275 -0.797 -0.051 RESID 5 (Q): -3.298 -0.011 -0.283 -0.335 0.560 -0.097 RESID 6 (P): ----- 0.020 0.230 0.458 -0.184 ----- RESID 7 (Q): 2.582 0.124 -0.168 0.196 0.306 0.320 RESID 8 (R): 1.846 0.147 -0.652 -0.668 0.388 -0.098 RESID 9 (M): 0.422 -0.017 -0.575 -1.327 0.385 0.356 RESID 10 (A): -1.799 0.065 -0.938 -0.316 -0.499 0.117 RESID 11 (P): ----- 0.018 -0.128 -0.610 -0.383 ----- RESID 12 (V): 3.612 -0.087 1.042 0.680 -0.932 0.812 RESID 13 (G): -2.994 ----- -0.534 -0.277 ----- 0.158 RESID 14 (T): -3.203 0.262 -0.559 -3.204 1.284 -0.220 RESID 15 (D): 2.625 0.054 -1.109 -2.130 -0.099 -0.132 RESID 16 (K): 4.420 -0.100 -1.709 -0.015 0.546 0.689 RESID 17 (E): -0.649 -0.059 -0.953 -0.626 0.275 0.407 RESID 18 (L): 2.263 -0.140 -0.943 -1.293 0.684 0.109 RESID 19 (S): -0.216 -0.008 -0.761 -0.860 0.425 0.068 RESID 20 (D): -0.249 -0.010 -0.721 -0.555 -0.530 0.764 RESID 21 (L): 0.701 -0.414 -0.382 0.506 0.892 -0.183 RESID 22 (L): -2.157 0.042 -0.956 -1.875 0.233 0.156 RESID 23 (D): -0.155 0.242 -1.122 -2.561 0.190 0.410 RESID 24 (F): 3.676 0.244 -0.823 -0.669 0.720 0.849 RESID 25 (S): -0.508 -0.568 -0.713 -0.669 -0.475 0.349 RESID 26 (M): 3.596 -0.341 -0.909 -0.305 -1.104 0.060 RESID 27 (M): -1.173 -0.140 -1.479 -1.095 -0.253 0.233 RESID 28 (F): -3.000 0.373 -2.055 -2.360 0.579 -0.084 RESID 29 (P): ----- 0.129 -0.300 -0.720 -0.440 ----- RESID 30 (L): 2.657 0.062 -0.768 -0.820 -0.151 0.534 RESID 31 (P): ----- 0.016 0.918 0.270 1.724 ----- RESID 32 (V): -5.118 0.159 -0.078 -0.455 1.626 0.436 RESID 33 (T): -1.402 -0.009 -1.295 -0.601 0.961 -0.122 RESID 34 (N): 2.851 0.316 -0.209 -2.329 1.953 0.229 RESID 35 (G): -2.029 ----- -0.154 -0.028 ----- 0.104 RESID 36 (K): 2.723 0.335 1.571 -0.097 0.132 0.162 RESID 37 (G): 2.088 ----- 0.726 0.439 ----- 0.197 RESID 38 (R): 1.315 -0.029 -0.084 -0.652 -0.497 0.116 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 32 Average Difference: -0.134 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 37 Average Difference: -0.030 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 37 Average Difference: 0.446 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 37 Average Difference: 0.678 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 34 Average Difference: -0.227 +/- 0.738 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 32 Average Difference: -0.235 +/- 0.312 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.432 0.040 RESID 2 (S): C 174.628 174.628 174.445 0.183 RESID 2 (S): CA 58.397 58.397 58.972 -0.575 RESID 2 (S): CB 63.896 63.896 63.622 0.274 RESID 3 (M): N 122.147 122.147 126.193 -4.046 RESID 3 (M): HA 4.490 4.490 4.589 -0.099 RESID 3 (M): C 175.934 175.934 175.144 0.790 RESID 3 (M): CA 55.552 55.552 55.111 0.441 RESID 3 (M): CB 32.645 32.645 32.856 -0.211 RESID 3 (M): H 8.627 8.627 8.533 0.094 RESID 4 (N): N 119.930 119.930 120.472 -0.542 RESID 4 (N): HA 4.654 4.654 4.945 -0.291 RESID 4 (N): C 174.695 174.695 174.466 0.229 RESID 4 (N): CA 53.237 53.237 52.972 0.265 RESID 4 (N): CB 38.768 38.768 38.304 0.464 RESID 4 (N): H 8.497 8.497 8.624 -0.127 RESID 5 (Q): N 121.523 121.523 122.176 -0.653 RESID 5 (Q): HA 4.593 4.593 4.648 -0.055 RESID 5 (Q): C 173.849 173.849 174.123 -0.274 RESID 5 (Q): CA 53.724 53.724 54.013 -0.289 RESID 5 (Q): CB 28.914 28.914 28.451 0.463 RESID 5 (Q): H 8.322 8.322 8.297 0.025 RESID 6 (P): HA 4.378 4.378 4.332 0.046 RESID 6 (P): C 176.816 176.816 176.581 0.235 RESID 6 (P): CA 63.157 63.157 62.742 0.415 RESID 6 (P): CB 32.086 32.086 32.178 -0.093 RESID 7 (Q): N 121.005 121.005 119.725 1.280 RESID 7 (Q): HA 4.245 4.245 4.167 0.078 RESID 7 (Q): C 175.941 175.941 176.168 -0.227 RESID 7 (Q): CA 55.785 55.785 55.633 0.152 RESID 7 (Q): CB 29.495 29.495 29.316 0.179 RESID 7 (Q): H 8.576 8.576 8.232 0.344 RESID 8 (R): N 122.928 122.928 121.486 1.442 RESID 8 (R): HA 4.287 4.287 4.339 -0.052 RESID 8 (R): C 176.061 176.061 176.155 -0.094 RESID 8 (R): CA 55.996 55.996 56.413 -0.417 RESID 8 (R): CB 30.816 30.816 29.332 1.484 RESID 8 (R): H 8.449 8.449 8.528 -0.079 RESID 9 (M): N 122.430 122.430 121.933 0.497 RESID 9 (M): HA 4.450 4.450 4.952 -0.502 RESID 9 (M): C 175.469 175.469 175.788 -0.319 RESID 9 (M): CA 54.941 54.941 54.420 0.521 RESID 9 (M): CB 33.058 33.058 34.490 -1.432 RESID 9 (M): H 8.471 8.471 8.382 0.089 RESID 10 (A): N 127.153 127.153 124.658 2.495 RESID 10 (A): HA 4.541 4.541 4.586 -0.045 RESID 10 (A): C 175.353 175.353 176.541 -1.188 RESID 10 (A): CA 50.487 50.487 50.515 -0.028 RESID 10 (A): CB 18.031 18.031 18.634 -0.603 RESID 10 (A): H 8.398 8.398 8.456 -0.058 RESID 11 (P): HA 4.438 4.438 4.397 0.041 RESID 11 (P): C 176.896 176.896 176.747 0.149 RESID 11 (P): CA 62.855 62.855 64.131 -1.276 RESID 11 (P): CB 32.021 32.021 32.501 -0.480 RESID 12 (V): N 120.652 120.652 116.081 4.571 RESID 12 (V): HA 4.090 4.090 4.217 -0.127 RESID 12 (V): C 176.825 176.825 173.812 3.013 RESID 12 (V): CA 62.403 62.403 61.400 1.003 RESID 12 (V): CB 32.901 32.901 34.203 -1.302 RESID 12 (V): H 8.373 8.373 7.395 0.978 RESID 13 (G): N 112.483 112.483 112.380 0.103 RESID 13 (G): C 174.515 174.515 174.881 -0.366 RESID 13 (G): CA 45.328 45.328 45.829 -0.501 RESID 13 (G): H 8.605 8.605 8.386 0.218 RESID 14 (T): N 113.531 113.531 117.557 -4.026 RESID 14 (T): HA 4.309 4.309 4.457 -0.148 RESID 14 (T): C 174.742 174.742 175.535 -0.793 RESID 14 (T): CA 62.130 62.130 63.742 -1.612 RESID 14 (T): CB 69.981 69.981 68.507 1.474 RESID 14 (T): H 8.164 8.164 8.138 0.026 RESID 15 (D): N 122.439 122.439 120.995 1.444 RESID 15 (D): HA 4.510 4.510 4.393 0.117 RESID 15 (D): C 177.216 177.216 178.151 -0.935 RESID 15 (D): CA 55.262 55.262 57.897 -2.635 RESID 15 (D): CB 40.693 40.693 40.855 -0.162 RESID 15 (D): H 8.537 8.537 8.618 -0.081 RESID 16 (K): N 122.807 122.807 117.701 5.106 RESID 16 (K): HA 4.118 4.118 4.099 0.019 RESID 16 (K): C 177.430 177.430 179.292 -1.862 RESID 16 (K): CA 57.893 57.893 58.642 -0.749 RESID 16 (K): CB 32.539 32.539 32.055 0.484 RESID 16 (K): H 8.288 8.288 7.702 0.586 RESID 17 (E): N 119.492 119.492 119.386 0.106 RESID 17 (E): HA 4.112 4.112 4.183 -0.071 RESID 17 (E): C 178.007 178.007 178.891 -0.884 RESID 17 (E): CA 58.252 58.252 59.160 -0.908 RESID 17 (E): CB 29.647 29.647 29.697 -0.050 RESID 17 (E): H 8.221 8.221 7.440 0.781 RESID 18 (L): N 119.493 119.493 118.041 1.452 RESID 18 (L): HA 4.147 4.147 4.253 -0.106 RESID 18 (L): C 178.359 178.359 179.143 -0.784 RESID 18 (L): CA 56.422 56.422 57.770 -1.348 RESID 18 (L): CB 41.760 41.760 41.282 0.478 RESID 18 (L): H 7.998 7.998 7.981 0.017 RESID 19 (S): N 114.728 114.728 114.125 0.603 RESID 19 (S): HA 4.113 4.113 4.135 -0.022 RESID 19 (S): C 175.912 175.912 176.206 -0.294 RESID 19 (S): CA 60.881 60.881 61.607 -0.726 RESID 19 (S): CB 63.043 63.043 62.936 0.107 RESID 19 (S): H 8.068 8.068 8.276 -0.208 RESID 20 (D): N 121.206 121.206 121.759 -0.553 RESID 20 (D): HA 4.448 4.448 4.468 -0.020 RESID 20 (D): C 177.598 177.598 178.187 -0.589 RESID 20 (D): CA 55.995 55.995 56.605 -0.610 RESID 20 (D): CB 40.539 40.539 41.141 -0.602 RESID 20 (D): H 8.301 8.301 7.523 0.778 RESID 21 (L): N 119.944 119.944 119.461 0.483 RESID 21 (L): HA 4.142 4.142 4.605 -0.463 RESID 21 (L): C 177.822 177.822 178.173 -0.351 RESID 21 (L): CA 56.439 56.439 56.013 0.426 RESID 21 (L): CB 42.252 42.252 41.420 0.832 RESID 21 (L): H 7.807 7.807 8.081 -0.274 RESID 22 (L): N 119.558 119.558 121.246 -1.688 RESID 22 (L): HA 4.076 4.076 4.011 0.065 RESID 22 (L): C 177.131 177.131 177.994 -0.863 RESID 22 (L): CA 56.055 56.055 58.316 -2.261 RESID 22 (L): CB 41.844 41.844 41.533 0.311 RESID 22 (L): H 7.878 7.878 7.598 0.280 RESID 23 (D): N 119.509 119.509 118.766 0.743 RESID 23 (D): HA 4.464 4.464 4.261 0.203 RESID 23 (D): C 177.379 177.379 178.288 -0.909 RESID 23 (D): CA 54.927 54.927 57.344 -2.417 RESID 23 (D): CB 40.739 40.739 40.411 0.327 RESID 23 (D): H 7.990 7.990 7.810 0.180 RESID 24 (F): N 121.219 121.219 116.901 4.318 RESID 24 (F): HA 4.466 4.466 4.261 0.205 RESID 24 (F): C 176.875 176.875 177.764 -0.889 RESID 24 (F): CA 59.229 59.229 60.209 -0.980 RESID 24 (F): CB 39.007 39.007 38.327 0.680 RESID 24 (F): H 8.204 8.204 7.248 0.956 RESID 25 (S): N 115.500 115.500 116.058 -0.558 RESID 25 (S): HA 4.108 4.108 4.583 -0.475 RESID 25 (S): C 175.386 175.386 176.496 -1.110 RESID 25 (S): CA 60.758 60.758 61.568 -0.810 RESID 25 (S): CB 62.998 62.998 63.285 -0.287 RESID 25 (S): H 8.326 8.326 7.947 0.379 RESID 26 (M): N 119.723 119.723 117.666 2.057 RESID 26 (M): HA 4.363 4.363 4.592 -0.229 RESID 26 (M): C 176.450 176.450 177.318 -0.868 RESID 26 (M): CA 55.949 55.949 56.750 -0.801 RESID 26 (M): CB 31.868 31.868 32.471 -0.603 RESID 26 (M): H 7.889 7.889 7.710 0.179 RESID 27 (M): N 117.872 117.872 118.871 -0.999 RESID 27 (M): HA 4.186 4.186 4.283 -0.097 RESID 27 (M): C 175.341 175.341 176.772 -1.431 RESID 27 (M): CA 56.102 56.102 57.141 -1.039 RESID 27 (M): CB 33.161 33.161 33.219 -0.058 RESID 27 (M): H 7.656 7.656 7.365 0.291 RESID 28 (F): N 118.702 118.702 121.407 -2.705 RESID 28 (F): HA 4.804 4.804 4.459 0.345 RESID 28 (F): C 173.132 173.132 175.113 -1.981 RESID 28 (F): CA 54.795 54.795 57.175 -2.380 RESID 28 (F): CB 38.729 38.729 38.606 0.123 RESID 28 (F): H 7.682 7.682 7.742 -0.060 RESID 29 (P): HA 4.461 4.461 4.496 -0.035 RESID 29 (P): C 176.360 176.360 176.155 0.205 RESID 29 (P): CA 62.820 62.820 62.975 -0.155 RESID 29 (P): CB 31.581 31.581 31.840 -0.259 RESID 30 (L): N 123.391 123.391 121.790 1.601 RESID 30 (L): HA 4.539 4.539 4.616 -0.077 RESID 30 (L): C 175.365 175.365 175.532 -0.167 RESID 30 (L): CA 52.911 52.911 53.340 -0.429 RESID 30 (L): CB 41.673 41.673 41.998 -0.325 RESID 30 (L): H 8.284 8.284 7.741 0.543 RESID 31 (P): HA 4.438 4.438 4.455 -0.017 RESID 31 (P): C 176.688 176.688 176.268 0.420 RESID 31 (P): CA 62.880 62.880 62.725 0.155 RESID 31 (P): CB 32.043 32.043 31.831 0.212 RESID 32 (V): N 120.844 120.844 126.412 -5.568 RESID 32 (V): HA 4.140 4.140 4.062 0.078 RESID 32 (V): C 176.579 176.579 176.528 0.051 RESID 32 (V): CA 62.241 62.241 63.072 -0.831 RESID 32 (V): CB 32.809 32.809 30.977 1.832 RESID 32 (V): H 8.344 8.344 8.297 0.047 RESID 33 (T): N 118.041 118.041 124.265 -6.224 RESID 33 (T): HA 4.373 4.373 4.296 0.077 RESID 33 (T): C 174.172 174.172 175.393 -1.221 RESID 33 (T): CA 61.407 61.407 62.791 -1.384 RESID 33 (T): CB 69.891 69.891 69.209 0.682 RESID 33 (T): H 8.326 8.326 8.595 -0.269 RESID 34 (N): N 121.367 121.367 117.562 3.805 RESID 34 (N): HA 4.709 4.709 4.323 0.386 RESID 34 (N): C 175.639 175.639 175.513 0.126 RESID 34 (N): CA 53.218 53.218 54.995 -1.777 RESID 34 (N): CB 38.957 38.957 37.385 1.572 RESID 34 (N): H 8.526 8.526 8.377 0.148 RESID 35 (G): N 109.437 109.437 111.061 -1.624 RESID 35 (G): C 174.112 174.112 173.311 0.801 RESID 35 (G): CA 45.370 45.370 44.721 0.649 RESID 35 (G): H 8.449 8.449 8.128 0.321 RESID 36 (K): N 120.614 120.614 122.023 -1.409 RESID 36 (K): HA 4.303 4.303 4.225 0.078 RESID 36 (K): C 177.182 177.182 178.054 -0.872 RESID 36 (K): CA 56.300 56.300 56.232 0.068 RESID 36 (K): CB 32.895 32.895 32.759 0.136 RESID 36 (K): H 8.261 8.261 8.207 0.054 RESID 37 (G): N 110.011 110.011 109.582 0.429 RESID 37 (G): C 173.463 173.463 173.456 0.007 RESID 37 (G): CA 45.122 45.122 45.035 0.088 RESID 37 (G): H 8.484 8.484 8.674 -0.190 RESID 38 (R): N 121.698 121.698 121.876 -0.178 RESID 38 (R): HA 4.619 4.619 4.920 -0.301 RESID 38 (R): C 173.448 173.448 173.958 -0.510 RESID 38 (R): CA 53.702 53.702 53.856 -0.154 RESID 38 (R): CB 30.121 30.121 29.207 0.914 RESID 38 (R): H 8.105 8.105 8.153 -0.048 N HA C CA CB H RESID 3 (M): -4.046 -0.099 0.790 0.441 -0.211 0.094 RESID 4 (N): -0.542 -0.291 0.229 0.265 0.464 -0.127 RESID 5 (Q): -0.653 -0.055 -0.274 -0.289 0.463 0.025 RESID 6 (P): ----- 0.046 0.235 0.415 -0.093 ----- RESID 7 (Q): 1.280 0.078 -0.227 0.152 0.179 0.344 RESID 8 (R): 1.442 -0.052 -0.094 -0.417 1.484 -0.079 RESID 9 (M): 0.497 -0.502 -0.319 0.521 -1.432 0.089 RESID 10 (A): 2.495 -0.045 -1.188 -0.028 -0.603 -0.058 RESID 11 (P): ----- 0.041 0.149 -1.276 -0.480 ----- RESID 12 (V): 4.571 -0.127 3.013 1.003 -1.302 0.978 RESID 13 (G): 0.103 ----- -0.366 -0.501 ----- 0.218 RESID 14 (T): -4.026 -0.148 -0.793 -1.612 1.474 0.026 RESID 15 (D): 1.444 0.117 -0.935 -2.635 -0.162 -0.081 RESID 16 (K): 5.106 0.019 -1.862 -0.749 0.484 0.586 RESID 17 (E): 0.106 -0.071 -0.884 -0.908 -0.050 0.781 RESID 18 (L): 1.452 -0.106 -0.784 -1.348 0.478 0.017 RESID 19 (S): 0.603 -0.022 -0.294 -0.726 0.107 -0.208 RESID 20 (D): -0.553 -0.020 -0.589 -0.610 -0.602 0.778 RESID 21 (L): 0.483 -0.463 -0.351 0.426 0.832 -0.274 RESID 22 (L): -1.688 0.065 -0.863 -2.261 0.311 0.280 RESID 23 (D): 0.743 0.203 -0.909 -2.417 0.327 0.180 RESID 24 (F): 4.318 0.205 -0.889 -0.980 0.680 0.956 RESID 25 (S): -0.558 -0.475 -1.110 -0.810 -0.287 0.379 RESID 26 (M): 2.057 -0.229 -0.868 -0.801 -0.603 0.179 RESID 27 (M): -0.999 -0.097 -1.431 -1.039 -0.058 0.291 RESID 28 (F): -2.705 0.345 -1.981 -2.380 0.123 -0.060 RESID 29 (P): ----- -0.035 0.205 -0.155 -0.259 ----- RESID 30 (L): 1.601 -0.077 -0.167 -0.429 -0.325 0.543 RESID 31 (P): ----- -0.017 0.420 0.155 0.212 ----- RESID 32 (V): -5.568 0.078 0.051 -0.831 1.832 0.047 RESID 33 (T): -6.224 0.077 -1.221 -1.384 0.682 -0.269 RESID 34 (N): 3.805 0.386 0.126 -1.777 1.572 0.148 RESID 35 (G): -1.624 ----- 0.801 0.649 ----- 0.321 RESID 36 (K): -1.409 0.078 -0.872 0.068 0.136 0.054 RESID 37 (G): 0.429 ----- 0.007 0.088 ----- -0.190 RESID 38 (R): -0.178 -0.301 -0.510 -0.154 0.914 -0.048 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 32 Average Difference: -0.055 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 37 Average Difference: 0.023 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 37 Average Difference: 0.367 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 37 Average Difference: 0.619 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.755 ppm Count: 34 Average Difference: -0.193 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 32 Average Difference: -0.185 +/- 0.340 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.493 -0.021 RESID 2 (S): C 174.628 174.628 174.521 0.107 RESID 2 (S): CA 58.397 58.397 58.390 0.007 RESID 2 (S): CB 63.896 63.896 63.511 0.385 RESID 3 (M): N 122.147 122.147 125.677 -3.530 RESID 3 (M): HA 4.490 4.490 4.635 -0.145 RESID 3 (M): C 175.934 175.934 175.365 0.569 RESID 3 (M): CA 55.552 55.552 54.248 1.304 RESID 3 (M): CB 32.645 32.645 30.981 1.664 RESID 3 (M): H 8.627 8.627 8.508 0.119 RESID 4 (N): N 119.930 119.930 121.811 -1.881 RESID 4 (N): HA 4.654 4.654 4.999 -0.345 RESID 4 (N): C 174.695 174.695 174.197 0.498 RESID 4 (N): CA 53.237 53.237 53.238 -0.001 RESID 4 (N): CB 38.768 38.768 40.421 -1.653 RESID 4 (N): H 8.497 8.497 8.687 -0.190 RESID 5 (Q): N 121.523 121.523 122.113 -0.590 RESID 5 (Q): HA 4.593 4.593 4.798 -0.205 RESID 5 (Q): C 173.849 173.849 174.267 -0.418 RESID 5 (Q): CA 53.724 53.724 53.888 -0.164 RESID 5 (Q): CB 28.914 28.914 28.861 0.053 RESID 5 (Q): H 8.322 8.322 8.420 -0.098 RESID 6 (P): HA 4.378 4.378 4.416 -0.038 RESID 6 (P): C 176.816 176.816 176.567 0.249 RESID 6 (P): CA 63.157 63.157 62.536 0.621 RESID 6 (P): CB 32.086 32.086 32.254 -0.168 RESID 7 (Q): N 121.005 121.005 118.600 2.405 RESID 7 (Q): HA 4.245 4.245 4.184 0.061 RESID 7 (Q): C 175.941 175.941 176.200 -0.259 RESID 7 (Q): CA 55.785 55.785 55.688 0.097 RESID 7 (Q): CB 29.495 29.495 29.212 0.283 RESID 7 (Q): H 8.576 8.576 8.327 0.249 RESID 8 (R): N 122.928 122.928 121.009 1.919 RESID 8 (R): HA 4.287 4.287 4.131 0.156 RESID 8 (R): C 176.061 176.061 176.001 0.060 RESID 8 (R): CA 55.996 55.996 56.957 -0.961 RESID 8 (R): CB 30.816 30.816 29.143 1.673 RESID 8 (R): H 8.449 8.449 8.514 -0.065 RESID 9 (M): N 122.430 122.430 123.267 -0.837 RESID 9 (M): HA 4.450 4.450 4.779 -0.329 RESID 9 (M): C 175.469 175.469 176.208 -0.739 RESID 9 (M): CA 54.941 54.941 54.505 0.437 RESID 9 (M): CB 33.058 33.058 34.333 -1.275 RESID 9 (M): H 8.471 8.471 8.337 0.134 RESID 10 (A): N 127.153 127.153 124.431 2.722 RESID 10 (A): HA 4.541 4.541 4.569 -0.028 RESID 10 (A): C 175.353 175.353 176.513 -1.160 RESID 10 (A): CA 50.487 50.487 50.452 0.035 RESID 10 (A): CB 18.031 18.031 18.675 -0.644 RESID 10 (A): H 8.398 8.398 8.300 0.098 RESID 11 (P): HA 4.438 4.438 4.341 0.097 RESID 11 (P): C 176.896 176.896 176.539 0.357 RESID 11 (P): CA 62.855 62.855 63.852 -0.997 RESID 11 (P): CB 32.021 32.021 32.206 -0.185 RESID 12 (V): N 120.652 120.652 118.694 1.958 RESID 12 (V): HA 4.090 4.090 4.230 -0.140 RESID 12 (V): C 176.825 176.825 175.108 1.717 RESID 12 (V): CA 62.403 62.403 61.859 0.544 RESID 12 (V): CB 32.901 32.901 33.782 -0.881 RESID 12 (V): H 8.373 8.373 7.553 0.820 RESID 13 (G): N 112.483 112.483 113.308 -0.825 RESID 13 (G): C 174.515 174.515 175.448 -0.933 RESID 13 (G): CA 45.328 45.328 46.389 -1.061 RESID 13 (G): H 8.605 8.605 8.347 0.258 RESID 14 (T): N 113.531 113.531 116.010 -2.479 RESID 14 (T): HA 4.309 4.309 4.374 -0.065 RESID 14 (T): C 174.742 174.742 175.284 -0.542 RESID 14 (T): CA 62.130 62.130 63.433 -1.303 RESID 14 (T): CB 69.981 69.981 69.003 0.978 RESID 14 (T): H 8.164 8.164 7.989 0.175 RESID 15 (D): N 122.439 122.439 120.771 1.668 RESID 15 (D): HA 4.510 4.510 4.416 0.094 RESID 15 (D): C 177.216 177.216 178.324 -1.108 RESID 15 (D): CA 55.262 55.262 57.404 -2.142 RESID 15 (D): CB 40.693 40.693 40.779 -0.086 RESID 15 (D): H 8.537 8.537 8.682 -0.145 RESID 16 (K): N 122.807 122.807 118.373 4.434 RESID 16 (K): HA 4.118 4.118 4.074 0.044 RESID 16 (K): C 177.430 177.430 179.153 -1.723 RESID 16 (K): CA 57.893 57.893 58.814 -0.921 RESID 16 (K): CB 32.539 32.539 32.094 0.445 RESID 16 (K): H 8.288 8.288 7.520 0.768 RESID 17 (E): N 119.492 119.492 119.386 0.106 RESID 17 (E): HA 4.112 4.112 4.127 -0.015 RESID 17 (E): C 178.007 178.007 179.153 -1.146 RESID 17 (E): CA 58.252 58.252 59.252 -1.000 RESID 17 (E): CB 29.647 29.647 29.683 -0.036 RESID 17 (E): H 8.221 8.221 7.640 0.581 RESID 18 (L): N 119.493 119.493 116.776 2.717 RESID 18 (L): HA 4.147 4.147 4.177 -0.030 RESID 18 (L): C 178.359 178.359 178.870 -0.511 RESID 18 (L): CA 56.422 56.422 57.976 -1.554 RESID 18 (L): CB 41.760 41.760 41.067 0.693 RESID 18 (L): H 7.998 7.998 8.083 -0.085 RESID 19 (S): N 114.728 114.728 115.778 -1.050 RESID 19 (S): HA 4.113 4.113 4.122 -0.009 RESID 19 (S): C 175.912 175.912 176.676 -0.764 RESID 19 (S): CA 60.881 60.881 62.370 -1.489 RESID 19 (S): CB 63.043 63.043 62.699 0.344 RESID 19 (S): H 8.068 8.068 8.065 0.003 RESID 20 (D): N 121.206 121.206 122.096 -0.890 RESID 20 (D): HA 4.448 4.448 4.452 -0.004 RESID 20 (D): C 177.598 177.598 178.616 -1.018 RESID 20 (D): CA 55.995 55.995 56.758 -0.763 RESID 20 (D): CB 40.539 40.539 41.149 -0.610 RESID 20 (D): H 8.301 8.301 7.795 0.506 RESID 21 (L): N 119.944 119.944 119.473 0.471 RESID 21 (L): HA 4.142 4.142 4.628 -0.486 RESID 21 (L): C 177.822 177.822 177.915 -0.093 RESID 21 (L): CA 56.439 56.439 56.245 0.194 RESID 21 (L): CB 42.252 42.252 41.752 0.499 RESID 21 (L): H 7.807 7.807 7.990 -0.183 RESID 22 (L): N 119.558 119.558 121.348 -1.790 RESID 22 (L): HA 4.076 4.076 4.129 -0.053 RESID 22 (L): C 177.131 177.131 178.452 -1.321 RESID 22 (L): CA 56.055 56.055 57.369 -1.314 RESID 22 (L): CB 41.844 41.844 41.521 0.323 RESID 22 (L): H 7.878 7.878 7.814 0.064 RESID 23 (D): N 119.509 119.509 119.793 -0.284 RESID 23 (D): HA 4.464 4.464 4.220 0.244 RESID 23 (D): C 177.379 177.379 178.355 -0.976 RESID 23 (D): CA 54.927 54.927 57.395 -2.468 RESID 23 (D): CB 40.739 40.739 40.537 0.202 RESID 23 (D): H 7.990 7.990 7.755 0.235 RESID 24 (F): N 121.219 121.219 117.339 3.880 RESID 24 (F): HA 4.466 4.466 4.305 0.161 RESID 24 (F): C 176.875 176.875 177.353 -0.478 RESID 24 (F): CA 59.229 59.229 60.496 -1.267 RESID 24 (F): CB 39.007 39.007 38.604 0.403 RESID 24 (F): H 8.204 8.204 7.354 0.850 RESID 25 (S): N 115.500 115.500 116.762 -1.262 RESID 25 (S): HA 4.108 4.108 4.667 -0.559 RESID 25 (S): C 175.386 175.386 176.188 -0.802 RESID 25 (S): CA 60.758 60.758 61.650 -0.892 RESID 25 (S): CB 62.998 62.998 62.931 0.067 RESID 25 (S): H 8.326 8.326 7.995 0.331 RESID 26 (M): N 119.723 119.723 117.198 2.525 RESID 26 (M): HA 4.363 4.363 4.516 -0.153 RESID 26 (M): C 176.450 176.450 177.221 -0.771 RESID 26 (M): CA 55.949 55.949 56.826 -0.877 RESID 26 (M): CB 31.868 31.868 32.277 -0.409 RESID 26 (M): H 7.889 7.889 7.885 0.004 RESID 27 (M): N 117.872 117.872 118.679 -0.807 RESID 27 (M): HA 4.186 4.186 4.300 -0.114 RESID 27 (M): C 175.341 175.341 176.847 -1.506 RESID 27 (M): CA 56.102 56.102 57.079 -0.977 RESID 27 (M): CB 33.161 33.161 33.262 -0.101 RESID 27 (M): H 7.656 7.656 7.354 0.302 RESID 28 (F): N 118.702 118.702 121.558 -2.856 RESID 28 (F): HA 4.804 4.804 4.438 0.366 RESID 28 (F): C 173.132 173.132 175.069 -1.937 RESID 28 (F): CA 54.795 54.795 57.260 -2.465 RESID 28 (F): CB 38.729 38.729 38.540 0.189 RESID 28 (F): H 7.682 7.682 7.769 -0.087 RESID 29 (P): HA 4.461 4.461 4.520 -0.059 RESID 29 (P): C 176.360 176.360 176.121 0.239 RESID 29 (P): CA 62.820 62.820 63.248 -0.429 RESID 29 (P): CB 31.581 31.581 31.938 -0.357 RESID 30 (L): N 123.391 123.391 122.616 0.775 RESID 30 (L): HA 4.539 4.539 4.689 -0.150 RESID 30 (L): C 175.365 175.365 175.831 -0.466 RESID 30 (L): CA 52.911 52.911 52.506 0.405 RESID 30 (L): CB 41.673 41.673 42.182 -0.509 RESID 30 (L): H 8.284 8.284 7.636 0.648 RESID 31 (P): HA 4.438 4.438 4.472 -0.034 RESID 31 (P): C 176.688 176.688 175.694 0.994 RESID 31 (P): CA 62.880 62.880 62.533 0.347 RESID 31 (P): CB 32.043 32.043 30.161 1.882 RESID 32 (V): N 120.844 120.844 126.563 -5.719 RESID 32 (V): HA 4.140 4.140 4.057 0.083 RESID 32 (V): C 176.579 176.579 176.213 0.366 RESID 32 (V): CA 62.241 62.241 61.878 0.363 RESID 32 (V): CB 32.809 32.809 30.522 2.287 RESID 32 (V): H 8.344 8.344 7.970 0.374 RESID 33 (T): N 118.041 118.041 120.379 -2.338 RESID 33 (T): HA 4.373 4.373 4.305 0.068 RESID 33 (T): C 174.172 174.172 174.629 -0.457 RESID 33 (T): CA 61.407 61.407 61.967 -0.560 RESID 33 (T): CB 69.891 69.891 67.737 2.154 RESID 33 (T): H 8.326 8.326 8.308 0.018 RESID 34 (N): N 121.367 121.367 118.723 2.644 RESID 34 (N): HA 4.709 4.709 4.328 0.381 RESID 34 (N): C 175.639 175.639 175.815 -0.176 RESID 34 (N): CA 53.218 53.218 53.801 -0.583 RESID 34 (N): CB 38.957 38.957 37.755 1.202 RESID 34 (N): H 8.526 8.526 8.302 0.224 RESID 35 (G): N 109.437 109.437 106.143 3.294 RESID 35 (G): C 174.112 174.112 174.327 -0.215 RESID 35 (G): CA 45.370 45.370 45.806 -0.436 RESID 35 (G): H 8.449 8.449 8.339 0.110 RESID 36 (K): N 120.614 120.614 119.613 1.001 RESID 36 (K): HA 4.303 4.303 4.482 -0.179 RESID 36 (K): C 177.182 177.182 175.367 1.815 RESID 36 (K): CA 56.300 56.300 56.145 0.155 RESID 36 (K): CB 32.895 32.895 33.176 -0.281 RESID 36 (K): H 8.261 8.261 7.624 0.637 RESID 37 (G): N 110.011 110.011 111.487 -1.476 RESID 37 (G): C 173.463 173.463 173.915 -0.452 RESID 37 (G): CA 45.122 45.122 45.277 -0.155 RESID 37 (G): H 8.484 8.484 8.180 0.304 RESID 38 (R): N 121.698 121.698 120.234 1.464 RESID 38 (R): HA 4.619 4.619 4.215 0.404 RESID 38 (R): C 173.448 173.448 174.121 -0.673 RESID 38 (R): CA 53.702 53.702 56.117 -2.415 RESID 38 (R): CB 30.121 30.121 28.382 1.739 RESID 38 (R): H 8.105 8.105 8.555 -0.450 N HA C CA CB H RESID 3 (M): -3.530 -0.145 0.569 1.304 1.664 0.119 RESID 4 (N): -1.881 -0.345 0.498 -0.001 -1.653 -0.190 RESID 5 (Q): -0.590 -0.205 -0.418 -0.164 0.053 -0.098 RESID 6 (P): ----- -0.038 0.249 0.621 -0.168 ----- RESID 7 (Q): 2.405 0.061 -0.259 0.097 0.283 0.249 RESID 8 (R): 1.919 0.156 0.060 -0.961 1.673 -0.065 RESID 9 (M): -0.837 -0.329 -0.739 0.437 -1.275 0.134 RESID 10 (A): 2.722 -0.028 -1.160 0.035 -0.644 0.098 RESID 11 (P): ----- 0.097 0.357 -0.997 -0.185 ----- RESID 12 (V): 1.958 -0.140 1.717 0.544 -0.881 0.820 RESID 13 (G): -0.825 ----- -0.933 -1.061 ----- 0.258 RESID 14 (T): -2.479 -0.065 -0.542 -1.303 0.978 0.175 RESID 15 (D): 1.668 0.094 -1.108 -2.142 -0.086 -0.145 RESID 16 (K): 4.434 0.044 -1.723 -0.921 0.445 0.768 RESID 17 (E): 0.106 -0.015 -1.146 -1.000 -0.036 0.581 RESID 18 (L): 2.717 -0.030 -0.511 -1.554 0.693 -0.085 RESID 19 (S): -1.050 -0.009 -0.764 -1.489 0.344 0.003 RESID 20 (D): -0.890 -0.004 -1.018 -0.763 -0.610 0.506 RESID 21 (L): 0.471 -0.486 -0.093 0.194 0.499 -0.183 RESID 22 (L): -1.790 -0.053 -1.321 -1.314 0.323 0.064 RESID 23 (D): -0.284 0.244 -0.976 -2.468 0.202 0.235 RESID 24 (F): 3.880 0.161 -0.478 -1.267 0.403 0.850 RESID 25 (S): -1.262 -0.559 -0.802 -0.892 0.067 0.331 RESID 26 (M): 2.525 -0.153 -0.771 -0.877 -0.409 0.004 RESID 27 (M): -0.807 -0.114 -1.506 -0.977 -0.101 0.302 RESID 28 (F): -2.856 0.366 -1.937 -2.465 0.189 -0.087 RESID 29 (P): ----- -0.059 0.239 -0.429 -0.357 ----- RESID 30 (L): 0.775 -0.150 -0.466 0.405 -0.509 0.648 RESID 31 (P): ----- -0.034 0.994 0.347 1.882 ----- RESID 32 (V): -5.719 0.083 0.366 0.363 2.287 0.374 RESID 33 (T): -2.338 0.068 -0.457 -0.560 2.154 0.018 RESID 34 (N): 2.644 0.381 -0.176 -0.583 1.202 0.224 RESID 35 (G): 3.294 ----- -0.215 -0.436 ----- 0.110 RESID 36 (K): 1.001 -0.179 1.815 0.155 -0.281 0.637 RESID 37 (G): -1.476 ----- -0.452 -0.155 ----- 0.304 RESID 38 (R): 1.464 0.404 -0.673 -2.415 1.739 -0.450 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 32 Average Difference: -0.168 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 37 Average Difference: 0.029 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 37 Average Difference: 0.370 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 37 Average Difference: 0.613 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 34 Average Difference: -0.302 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 32 Average Difference: -0.203 +/- 0.319 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.618 -0.146 RESID 2 (S): C 174.628 174.628 174.810 -0.182 RESID 2 (S): CA 58.397 58.397 58.142 0.255 RESID 2 (S): CB 63.896 63.896 63.952 -0.056 RESID 3 (M): N 122.147 122.147 125.907 -3.760 RESID 3 (M): HA 4.490 4.490 4.431 0.059 RESID 3 (M): C 175.934 175.934 175.533 0.401 RESID 3 (M): CA 55.552 55.552 55.569 -0.017 RESID 3 (M): CB 32.645 32.645 31.971 0.674 RESID 3 (M): H 8.627 8.627 8.737 -0.110 RESID 4 (N): N 119.930 119.930 122.606 -2.676 RESID 4 (N): HA 4.654 4.654 4.827 -0.173 RESID 4 (N): C 174.695 174.695 173.762 0.933 RESID 4 (N): CA 53.237 53.237 53.333 -0.096 RESID 4 (N): CB 38.768 38.768 40.374 -1.606 RESID 4 (N): H 8.497 8.497 8.592 -0.095 RESID 5 (Q): N 121.523 121.523 123.617 -2.094 RESID 5 (Q): HA 4.593 4.593 4.585 0.008 RESID 5 (Q): C 173.849 173.849 174.353 -0.504 RESID 5 (Q): CA 53.724 53.724 54.189 -0.465 RESID 5 (Q): CB 28.914 28.914 29.053 -0.139 RESID 5 (Q): H 8.322 8.322 8.392 -0.070 RESID 6 (P): HA 4.378 4.378 4.384 -0.006 RESID 6 (P): C 176.816 176.816 176.412 0.404 RESID 6 (P): CA 63.157 63.157 62.509 0.648 RESID 6 (P): CB 32.086 32.086 32.228 -0.142 RESID 7 (Q): N 121.005 121.005 117.612 3.393 RESID 7 (Q): HA 4.245 4.245 4.098 0.147 RESID 7 (Q): C 175.941 175.941 175.567 0.374 RESID 7 (Q): CA 55.785 55.785 56.083 -0.298 RESID 7 (Q): CB 29.495 29.495 29.131 0.364 RESID 7 (Q): H 8.576 8.576 8.253 0.323 RESID 8 (R): N 122.928 122.928 121.736 1.192 RESID 8 (R): HA 4.287 4.287 4.218 0.069 RESID 8 (R): C 176.061 176.061 176.339 -0.278 RESID 8 (R): CA 55.996 55.996 56.197 -0.201 RESID 8 (R): CB 30.816 30.816 29.118 1.698 RESID 8 (R): H 8.449 8.449 8.654 -0.205 RESID 9 (M): N 122.430 122.430 123.858 -1.428 RESID 9 (M): HA 4.450 4.450 4.412 0.038 RESID 9 (M): C 175.469 175.469 176.589 -1.120 RESID 9 (M): CA 54.941 54.941 55.453 -0.511 RESID 9 (M): CB 33.058 33.058 32.914 0.144 RESID 9 (M): H 8.471 8.471 8.370 0.101 RESID 10 (A): N 127.153 127.153 128.925 -1.772 RESID 10 (A): HA 4.541 4.541 4.410 0.131 RESID 10 (A): C 175.353 175.353 177.098 -1.745 RESID 10 (A): CA 50.487 50.487 50.625 -0.138 RESID 10 (A): CB 18.031 18.031 18.853 -0.822 RESID 10 (A): H 8.398 8.398 8.397 0.001 RESID 11 (P): HA 4.438 4.438 4.392 0.046 RESID 11 (P): C 176.896 176.896 176.654 0.242 RESID 11 (P): CA 62.855 62.855 63.706 -0.851 RESID 11 (P): CB 32.021 32.021 32.335 -0.314 RESID 12 (V): N 120.652 120.652 116.375 4.277 RESID 12 (V): HA 4.090 4.090 4.211 -0.121 RESID 12 (V): C 176.825 176.825 174.366 2.459 RESID 12 (V): CA 62.403 62.403 61.544 0.859 RESID 12 (V): CB 32.901 32.901 34.215 -1.315 RESID 12 (V): H 8.373 8.373 7.477 0.896 RESID 13 (G): N 112.483 112.483 112.268 0.215 RESID 13 (G): C 174.515 174.515 174.673 -0.158 RESID 13 (G): CA 45.328 45.328 45.543 -0.215 RESID 13 (G): H 8.605 8.605 8.409 0.196 RESID 14 (T): N 113.531 113.531 116.619 -3.088 RESID 14 (T): HA 4.309 4.309 4.241 0.068 RESID 14 (T): C 174.742 174.742 175.730 -0.988 RESID 14 (T): CA 62.130 62.130 63.785 -1.655 RESID 14 (T): CB 69.981 69.981 68.902 1.079 RESID 14 (T): H 8.164 8.164 8.004 0.160 RESID 15 (D): N 122.439 122.439 120.310 2.129 RESID 15 (D): HA 4.510 4.510 4.360 0.150 RESID 15 (D): C 177.216 177.216 178.325 -1.109 RESID 15 (D): CA 55.262 55.262 57.932 -2.670 RESID 15 (D): CB 40.693 40.693 40.822 -0.129 RESID 15 (D): H 8.537 8.537 8.666 -0.129 RESID 16 (K): N 122.807 122.807 118.370 4.437 RESID 16 (K): HA 4.118 4.118 4.065 0.053 RESID 16 (K): C 177.430 177.430 179.331 -1.901 RESID 16 (K): CA 57.893 57.893 58.632 -0.739 RESID 16 (K): CB 32.539 32.539 31.972 0.567 RESID 16 (K): H 8.288 8.288 7.621 0.667 RESID 17 (E): N 119.492 119.492 119.374 0.118 RESID 17 (E): HA 4.112 4.112 4.139 -0.027 RESID 17 (E): C 178.007 178.007 179.034 -1.027 RESID 17 (E): CA 58.252 58.252 58.979 -0.727 RESID 17 (E): CB 29.647 29.647 29.411 0.236 RESID 17 (E): H 8.221 8.221 7.475 0.746 RESID 18 (L): N 119.493 119.493 117.133 2.360 RESID 18 (L): HA 4.147 4.147 4.146 0.001 RESID 18 (L): C 178.359 178.359 179.144 -0.785 RESID 18 (L): CA 56.422 56.422 57.876 -1.454 RESID 18 (L): CB 41.760 41.760 40.998 0.762 RESID 18 (L): H 7.998 7.998 8.093 -0.095 RESID 19 (S): N 114.728 114.728 114.725 0.003 RESID 19 (S): HA 4.113 4.113 4.109 0.004 RESID 19 (S): C 175.912 175.912 176.156 -0.244 RESID 19 (S): CA 60.881 60.881 62.267 -1.386 RESID 19 (S): CB 63.043 63.043 63.023 0.021 RESID 19 (S): H 8.068 8.068 8.053 0.015 RESID 20 (D): N 121.206 121.206 122.164 -0.958 RESID 20 (D): HA 4.448 4.448 4.380 0.068 RESID 20 (D): C 177.598 177.598 178.219 -0.621 RESID 20 (D): CA 55.995 55.995 56.817 -0.822 RESID 20 (D): CB 40.539 40.539 41.051 -0.512 RESID 20 (D): H 8.301 8.301 7.566 0.735 RESID 21 (L): N 119.944 119.944 119.578 0.366 RESID 21 (L): HA 4.142 4.142 4.375 -0.233 RESID 21 (L): C 177.822 177.822 178.285 -0.463 RESID 21 (L): CA 56.439 56.439 56.338 0.101 RESID 21 (L): CB 42.252 42.252 41.352 0.900 RESID 21 (L): H 7.807 7.807 7.960 -0.153 RESID 22 (L): N 119.558 119.558 121.296 -1.738 RESID 22 (L): HA 4.076 4.076 4.058 0.018 RESID 22 (L): C 177.131 177.131 178.111 -0.980 RESID 22 (L): CA 56.055 56.055 57.746 -1.691 RESID 22 (L): CB 41.844 41.844 41.328 0.516 RESID 22 (L): H 7.878 7.878 7.672 0.206 RESID 23 (D): N 119.509 119.509 119.212 0.297 RESID 23 (D): HA 4.464 4.464 4.227 0.237 RESID 23 (D): C 177.379 177.379 178.451 -1.072 RESID 23 (D): CA 54.927 54.927 57.340 -2.413 RESID 23 (D): CB 40.739 40.739 40.305 0.434 RESID 23 (D): H 7.990 7.990 7.638 0.352 RESID 24 (F): N 121.219 121.219 117.331 3.888 RESID 24 (F): HA 4.466 4.466 4.316 0.150 RESID 24 (F): C 176.875 176.875 177.835 -0.960 RESID 24 (F): CA 59.229 59.229 59.565 -0.336 RESID 24 (F): CB 39.007 39.007 38.111 0.896 RESID 24 (F): H 8.204 8.204 7.216 0.988 RESID 25 (S): N 115.500 115.500 116.897 -1.397 RESID 25 (S): HA 4.108 4.108 4.645 -0.537 RESID 25 (S): C 175.386 175.386 176.221 -0.835 RESID 25 (S): CA 60.758 60.758 61.602 -0.844 RESID 25 (S): CB 62.998 62.998 63.017 -0.020 RESID 25 (S): H 8.326 8.326 8.028 0.298 RESID 26 (M): N 119.723 119.723 117.507 2.216 RESID 26 (M): HA 4.363 4.363 4.522 -0.159 RESID 26 (M): C 176.450 176.450 177.341 -0.891 RESID 26 (M): CA 55.949 55.949 56.870 -0.921 RESID 26 (M): CB 31.868 31.868 32.464 -0.596 RESID 26 (M): H 7.889 7.889 7.691 0.198 RESID 27 (M): N 117.872 117.872 118.692 -0.820 RESID 27 (M): HA 4.186 4.186 4.290 -0.104 RESID 27 (M): C 175.341 175.341 176.790 -1.449 RESID 27 (M): CA 56.102 56.102 57.193 -1.091 RESID 27 (M): CB 33.161 33.161 33.228 -0.067 RESID 27 (M): H 7.656 7.656 7.421 0.235 RESID 28 (F): N 118.702 118.702 121.448 -2.746 RESID 28 (F): HA 4.804 4.804 4.447 0.357 RESID 28 (F): C 173.132 173.132 175.084 -1.952 RESID 28 (F): CA 54.795 54.795 57.163 -2.368 RESID 28 (F): CB 38.729 38.729 38.497 0.232 RESID 28 (F): H 7.682 7.682 7.750 -0.068 RESID 29 (P): HA 4.461 4.461 4.487 -0.026 RESID 29 (P): C 176.360 176.360 176.272 0.088 RESID 29 (P): CA 62.820 62.820 63.309 -0.489 RESID 29 (P): CB 31.581 31.581 31.983 -0.402 RESID 30 (L): N 123.391 123.391 122.501 0.890 RESID 30 (L): HA 4.539 4.539 4.633 -0.094 RESID 30 (L): C 175.365 175.365 175.580 -0.215 RESID 30 (L): CA 52.911 52.911 52.665 0.246 RESID 30 (L): CB 41.673 41.673 41.980 -0.307 RESID 30 (L): H 8.284 8.284 7.629 0.655 RESID 31 (P): HA 4.438 4.438 4.434 0.004 RESID 31 (P): C 176.688 176.688 176.159 0.529 RESID 31 (P): CA 62.880 62.880 62.742 0.138 RESID 31 (P): CB 32.043 32.043 31.232 0.811 RESID 32 (V): N 120.844 120.844 124.999 -4.155 RESID 32 (V): HA 4.140 4.140 3.919 0.221 RESID 32 (V): C 176.579 176.579 176.332 0.247 RESID 32 (V): CA 62.241 62.241 62.267 -0.026 RESID 32 (V): CB 32.809 32.809 31.916 0.892 RESID 32 (V): H 8.344 8.344 8.273 0.071 RESID 33 (T): N 118.041 118.041 119.943 -1.902 RESID 33 (T): HA 4.373 4.373 4.234 0.139 RESID 33 (T): C 174.172 174.172 175.352 -1.180 RESID 33 (T): CA 61.407 61.407 63.777 -2.370 RESID 33 (T): CB 69.891 69.891 69.247 0.644 RESID 33 (T): H 8.326 8.326 8.240 0.086 RESID 34 (N): N 121.367 121.367 115.805 5.562 RESID 34 (N): HA 4.709 4.709 4.756 -0.047 RESID 34 (N): C 175.639 175.639 174.709 0.930 RESID 34 (N): CA 53.218 53.218 52.683 0.535 RESID 34 (N): CB 38.957 38.957 38.922 0.035 RESID 34 (N): H 8.526 8.526 8.046 0.480 RESID 35 (G): N 109.437 109.437 109.130 0.307 RESID 35 (G): C 174.112 174.112 173.883 0.229 RESID 35 (G): CA 45.370 45.370 45.031 0.339 RESID 35 (G): H 8.449 8.449 8.549 -0.100 RESID 36 (K): N 120.614 120.614 121.104 -0.490 RESID 36 (K): HA 4.303 4.303 4.492 -0.189 RESID 36 (K): C 177.182 177.182 176.329 0.853 RESID 36 (K): CA 56.300 56.300 55.390 0.910 RESID 36 (K): CB 32.895 32.895 34.550 -1.655 RESID 36 (K): H 8.261 8.261 7.783 0.478 RESID 37 (G): N 110.011 110.011 109.710 0.301 RESID 37 (G): C 173.463 173.463 173.211 0.252 RESID 37 (G): CA 45.122 45.122 45.064 0.058 RESID 37 (G): H 8.484 8.484 8.514 -0.030 RESID 38 (R): N 121.698 121.698 120.680 1.018 RESID 38 (R): HA 4.619 4.619 4.171 0.448 RESID 38 (R): C 173.448 173.448 174.406 -0.958 RESID 38 (R): CA 53.702 53.702 55.617 -1.915 RESID 38 (R): CB 30.121 30.121 29.645 0.476 RESID 38 (R): H 8.105 8.105 8.178 -0.073 N HA C CA CB H RESID 3 (M): -3.760 0.059 0.401 -0.017 0.674 -0.110 RESID 4 (N): -2.676 -0.173 0.933 -0.096 -1.606 -0.095 RESID 5 (Q): -2.094 0.008 -0.504 -0.465 -0.139 -0.070 RESID 6 (P): ----- -0.006 0.404 0.648 -0.142 ----- RESID 7 (Q): 3.393 0.147 0.374 -0.298 0.364 0.323 RESID 8 (R): 1.192 0.069 -0.278 -0.201 1.698 -0.205 RESID 9 (M): -1.428 0.038 -1.120 -0.511 0.144 0.101 RESID 10 (A): -1.772 0.131 -1.745 -0.138 -0.822 0.001 RESID 11 (P): ----- 0.046 0.242 -0.851 -0.314 ----- RESID 12 (V): 4.277 -0.121 2.459 0.859 -1.315 0.896 RESID 13 (G): 0.215 ----- -0.158 -0.215 ----- 0.196 RESID 14 (T): -3.088 0.068 -0.988 -1.655 1.079 0.160 RESID 15 (D): 2.129 0.150 -1.109 -2.670 -0.129 -0.129 RESID 16 (K): 4.437 0.053 -1.901 -0.739 0.567 0.667 RESID 17 (E): 0.118 -0.027 -1.027 -0.727 0.236 0.746 RESID 18 (L): 2.360 0.001 -0.785 -1.454 0.762 -0.095 RESID 19 (S): 0.003 0.004 -0.244 -1.386 0.021 0.015 RESID 20 (D): -0.958 0.068 -0.621 -0.822 -0.512 0.735 RESID 21 (L): 0.366 -0.233 -0.463 0.101 0.900 -0.153 RESID 22 (L): -1.738 0.018 -0.980 -1.691 0.516 0.206 RESID 23 (D): 0.297 0.237 -1.072 -2.413 0.434 0.352 RESID 24 (F): 3.888 0.150 -0.960 -0.336 0.896 0.988 RESID 25 (S): -1.397 -0.537 -0.835 -0.844 -0.020 0.298 RESID 26 (M): 2.216 -0.159 -0.891 -0.921 -0.596 0.198 RESID 27 (M): -0.820 -0.104 -1.449 -1.091 -0.067 0.235 RESID 28 (F): -2.746 0.357 -1.952 -2.368 0.232 -0.068 RESID 29 (P): ----- -0.026 0.088 -0.489 -0.402 ----- RESID 30 (L): 0.890 -0.094 -0.215 0.246 -0.307 0.655 RESID 31 (P): ----- 0.004 0.529 0.138 0.811 ----- RESID 32 (V): -4.155 0.221 0.247 -0.026 0.892 0.071 RESID 33 (T): -1.902 0.139 -1.180 -2.370 0.644 0.086 RESID 34 (N): 5.562 -0.047 0.930 0.535 0.035 0.480 RESID 35 (G): 0.307 ----- 0.229 0.339 ----- -0.100 RESID 36 (K): -0.490 -0.189 0.853 0.910 -1.655 0.478 RESID 37 (G): 0.301 ----- 0.252 0.058 ----- -0.030 RESID 38 (R): 1.018 0.448 -0.958 -1.915 0.476 -0.073 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 32 Average Difference: -0.123 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 37 Average Difference: -0.022 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 37 Average Difference: 0.370 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 37 Average Difference: 0.611 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 0.739 ppm Count: 34 Average Difference: -0.097 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 32 Average Difference: -0.211 +/- 0.334 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.628 -0.156 RESID 2 (S): C 174.628 174.628 174.989 -0.361 RESID 2 (S): CA 58.397 58.397 58.333 0.064 RESID 2 (S): CB 63.896 63.896 63.446 0.450 RESID 3 (M): N 122.147 122.147 120.785 1.362 RESID 3 (M): HA 4.490 4.490 4.459 0.031 RESID 3 (M): C 175.934 175.934 176.184 -0.250 RESID 3 (M): CA 55.552 55.552 56.675 -1.123 RESID 3 (M): CB 32.645 32.645 33.134 -0.489 RESID 3 (M): H 8.627 8.627 7.958 0.669 RESID 4 (N): N 119.930 119.930 120.093 -0.163 RESID 4 (N): HA 4.654 4.654 4.660 -0.006 RESID 4 (N): C 174.695 174.695 174.937 -0.242 RESID 4 (N): CA 53.237 53.237 53.210 0.027 RESID 4 (N): CB 38.768 38.768 38.136 0.632 RESID 4 (N): H 8.497 8.497 8.191 0.306 RESID 5 (Q): N 121.523 121.523 124.569 -3.046 RESID 5 (Q): HA 4.593 4.593 4.579 0.014 RESID 5 (Q): C 173.849 173.849 174.707 -0.858 RESID 5 (Q): CA 53.724 53.724 54.100 -0.376 RESID 5 (Q): CB 28.914 28.914 28.859 0.055 RESID 5 (Q): H 8.322 8.322 8.265 0.057 RESID 6 (P): HA 4.378 4.378 4.386 -0.008 RESID 6 (P): C 176.816 176.816 176.305 0.511 RESID 6 (P): CA 63.157 63.157 62.666 0.491 RESID 6 (P): CB 32.086 32.086 32.062 0.024 RESID 7 (Q): N 121.005 121.005 118.069 2.936 RESID 7 (Q): HA 4.245 4.245 4.198 0.047 RESID 7 (Q): C 175.941 175.941 175.662 0.279 RESID 7 (Q): CA 55.785 55.785 55.805 -0.020 RESID 7 (Q): CB 29.495 29.495 29.195 0.300 RESID 7 (Q): H 8.576 8.576 8.248 0.328 RESID 8 (R): N 122.928 122.928 120.795 2.133 RESID 8 (R): HA 4.287 4.287 4.274 0.013 RESID 8 (R): C 176.061 176.061 176.246 -0.185 RESID 8 (R): CA 55.996 55.996 56.173 -0.177 RESID 8 (R): CB 30.816 30.816 28.897 1.919 RESID 8 (R): H 8.449 8.449 8.589 -0.140 RESID 9 (M): N 122.430 122.430 123.286 -0.856 RESID 9 (M): HA 4.450 4.450 4.525 -0.075 RESID 9 (M): C 175.469 175.469 176.596 -1.127 RESID 9 (M): CA 54.941 54.941 55.076 -0.135 RESID 9 (M): CB 33.058 33.058 33.719 -0.661 RESID 9 (M): H 8.471 8.471 8.263 0.208 RESID 10 (A): N 127.153 127.153 125.446 1.707 RESID 10 (A): HA 4.541 4.541 4.433 0.108 RESID 10 (A): C 175.353 175.353 176.888 -1.535 RESID 10 (A): CA 50.487 50.487 51.028 -0.541 RESID 10 (A): CB 18.031 18.031 18.334 -0.303 RESID 10 (A): H 8.398 8.398 8.290 0.108 RESID 11 (P): HA 4.438 4.438 4.375 0.063 RESID 11 (P): C 176.896 176.896 176.917 -0.021 RESID 11 (P): CA 62.855 62.855 63.729 -0.874 RESID 11 (P): CB 32.021 32.021 32.420 -0.399 RESID 12 (V): N 120.652 120.652 116.508 4.144 RESID 12 (V): HA 4.090 4.090 4.191 -0.101 RESID 12 (V): C 176.825 176.825 174.145 2.680 RESID 12 (V): CA 62.403 62.403 61.109 1.294 RESID 12 (V): CB 32.901 32.901 33.627 -0.726 RESID 12 (V): H 8.373 8.373 7.459 0.914 RESID 13 (G): N 112.483 112.483 112.399 0.084 RESID 13 (G): C 174.515 174.515 174.971 -0.456 RESID 13 (G): CA 45.328 45.328 46.264 -0.936 RESID 13 (G): H 8.605 8.605 8.230 0.375 RESID 14 (T): N 113.531 113.531 116.297 -2.766 RESID 14 (T): HA 4.309 4.309 4.083 0.226 RESID 14 (T): C 174.742 174.742 175.596 -0.854 RESID 14 (T): CA 62.130 62.130 64.615 -2.485 RESID 14 (T): CB 69.981 69.981 68.969 1.012 RESID 14 (T): H 8.164 8.164 8.030 0.134 RESID 15 (D): N 122.439 122.439 120.306 2.133 RESID 15 (D): HA 4.510 4.510 4.394 0.116 RESID 15 (D): C 177.216 177.216 178.401 -1.185 RESID 15 (D): CA 55.262 55.262 57.500 -2.238 RESID 15 (D): CB 40.693 40.693 40.779 -0.086 RESID 15 (D): H 8.537 8.537 8.661 -0.124 RESID 16 (K): N 122.807 122.807 118.717 4.090 RESID 16 (K): HA 4.118 4.118 4.124 -0.006 RESID 16 (K): C 177.430 177.430 179.151 -1.721 RESID 16 (K): CA 57.893 57.893 58.364 -0.471 RESID 16 (K): CB 32.539 32.539 32.009 0.530 RESID 16 (K): H 8.288 8.288 7.609 0.679 RESID 17 (E): N 119.492 119.492 119.327 0.165 RESID 17 (E): HA 4.112 4.112 4.102 0.010 RESID 17 (E): C 178.007 178.007 179.236 -1.229 RESID 17 (E): CA 58.252 58.252 59.060 -0.808 RESID 17 (E): CB 29.647 29.647 29.279 0.367 RESID 17 (E): H 8.221 8.221 7.677 0.544 RESID 18 (L): N 119.493 119.493 116.771 2.722 RESID 18 (L): HA 4.147 4.147 4.274 -0.127 RESID 18 (L): C 178.359 178.359 179.227 -0.868 RESID 18 (L): CA 56.422 56.422 57.933 -1.511 RESID 18 (L): CB 41.760 41.760 41.330 0.430 RESID 18 (L): H 7.998 7.998 7.755 0.243 RESID 19 (S): N 114.728 114.728 115.198 -0.470 RESID 19 (S): HA 4.113 4.113 4.093 0.020 RESID 19 (S): C 175.912 175.912 176.232 -0.320 RESID 19 (S): CA 60.881 60.881 61.690 -0.809 RESID 19 (S): CB 63.043 63.043 62.611 0.432 RESID 19 (S): H 8.068 8.068 7.661 0.407 RESID 20 (D): N 121.206 121.206 122.217 -1.011 RESID 20 (D): HA 4.448 4.448 4.536 -0.088 RESID 20 (D): C 177.598 177.598 178.516 -0.918 RESID 20 (D): CA 55.995 55.995 57.056 -1.061 RESID 20 (D): CB 40.539 40.539 40.848 -0.309 RESID 20 (D): H 8.301 8.301 8.043 0.258 RESID 21 (L): N 119.944 119.944 119.652 0.292 RESID 21 (L): HA 4.142 4.142 4.580 -0.438 RESID 21 (L): C 177.822 177.822 179.252 -1.430 RESID 21 (L): CA 56.439 56.439 55.907 0.532 RESID 21 (L): CB 42.252 42.252 41.254 0.998 RESID 21 (L): H 7.807 7.807 7.730 0.077 RESID 22 (L): N 119.558 119.558 121.800 -2.242 RESID 22 (L): HA 4.076 4.076 3.979 0.097 RESID 22 (L): C 177.131 177.131 177.963 -0.832 RESID 22 (L): CA 56.055 56.055 58.532 -2.477 RESID 22 (L): CB 41.844 41.844 41.399 0.445 RESID 22 (L): H 7.878 7.878 7.730 0.148 RESID 23 (D): N 119.509 119.509 118.875 0.634 RESID 23 (D): HA 4.464 4.464 4.203 0.261 RESID 23 (D): C 177.379 177.379 178.854 -1.475 RESID 23 (D): CA 54.927 54.927 57.658 -2.731 RESID 23 (D): CB 40.739 40.739 40.061 0.678 RESID 23 (D): H 7.990 7.990 7.713 0.277 RESID 24 (F): N 121.219 121.219 117.341 3.878 RESID 24 (F): HA 4.466 4.466 4.332 0.134 RESID 24 (F): C 176.875 176.875 177.918 -1.043 RESID 24 (F): CA 59.229 59.229 59.415 -0.186 RESID 24 (F): CB 39.007 39.007 38.104 0.903 RESID 24 (F): H 8.204 8.204 7.335 0.869 RESID 25 (S): N 115.500 115.500 116.343 -0.843 RESID 25 (S): HA 4.108 4.108 4.652 -0.544 RESID 25 (S): C 175.386 175.386 176.861 -1.475 RESID 25 (S): CA 60.758 60.758 61.914 -1.156 RESID 25 (S): CB 62.998 62.998 63.217 -0.219 RESID 25 (S): H 8.326 8.326 7.845 0.481 RESID 26 (M): N 119.723 119.723 119.474 0.249 RESID 26 (M): HA 4.363 4.363 4.470 -0.107 RESID 26 (M): C 176.450 176.450 177.315 -0.865 RESID 26 (M): CA 55.949 55.949 57.350 -1.401 RESID 26 (M): CB 31.868 31.868 32.156 -0.288 RESID 26 (M): H 7.889 7.889 7.797 0.092 RESID 27 (M): N 117.872 117.872 118.596 -0.724 RESID 27 (M): HA 4.186 4.186 4.289 -0.103 RESID 27 (M): C 175.341 175.341 176.709 -1.368 RESID 27 (M): CA 56.102 56.102 57.129 -1.027 RESID 27 (M): CB 33.161 33.161 33.231 -0.070 RESID 27 (M): H 7.656 7.656 7.453 0.203 RESID 28 (F): N 118.702 118.702 121.474 -2.772 RESID 28 (F): HA 4.804 4.804 4.462 0.342 RESID 28 (F): C 173.132 173.132 175.031 -1.899 RESID 28 (F): CA 54.795 54.795 57.087 -2.292 RESID 28 (F): CB 38.729 38.729 38.503 0.226 RESID 28 (F): H 7.682 7.682 7.737 -0.055 RESID 29 (P): HA 4.461 4.461 4.481 -0.020 RESID 29 (P): C 176.360 176.360 176.305 0.055 RESID 29 (P): CA 62.820 62.820 62.977 -0.158 RESID 29 (P): CB 31.581 31.581 31.965 -0.384 RESID 30 (L): N 123.391 123.391 121.797 1.594 RESID 30 (L): HA 4.539 4.539 4.611 -0.072 RESID 30 (L): C 175.365 175.365 176.263 -0.898 RESID 30 (L): CA 52.911 52.911 53.422 -0.511 RESID 30 (L): CB 41.673 41.673 41.863 -0.190 RESID 30 (L): H 8.284 8.284 7.688 0.596 RESID 31 (P): HA 4.438 4.438 4.447 -0.009 RESID 31 (P): C 176.688 176.688 175.802 0.886 RESID 31 (P): CA 62.880 62.880 62.855 0.025 RESID 31 (P): CB 32.043 32.043 29.820 2.223 RESID 32 (V): N 120.844 120.844 124.827 -3.983 RESID 32 (V): HA 4.140 4.140 3.906 0.234 RESID 32 (V): C 176.579 176.579 176.999 -0.420 RESID 32 (V): CA 62.241 62.241 63.041 -0.800 RESID 32 (V): CB 32.809 32.809 31.933 0.876 RESID 32 (V): H 8.344 8.344 7.958 0.386 RESID 33 (T): N 118.041 118.041 121.367 -3.326 RESID 33 (T): HA 4.373 4.373 4.239 0.134 RESID 33 (T): C 174.172 174.172 175.322 -1.150 RESID 33 (T): CA 61.407 61.407 64.311 -2.905 RESID 33 (T): CB 69.891 69.891 69.401 0.490 RESID 33 (T): H 8.326 8.326 8.594 -0.268 RESID 34 (N): N 121.367 121.367 116.669 4.698 RESID 34 (N): HA 4.709 4.709 4.769 -0.060 RESID 34 (N): C 175.639 175.639 175.471 0.168 RESID 34 (N): CA 53.218 53.218 52.815 0.404 RESID 34 (N): CB 38.957 38.957 38.987 -0.030 RESID 34 (N): H 8.526 8.526 7.770 0.756 RESID 35 (G): N 109.437 109.437 106.950 2.487 RESID 35 (G): C 174.112 174.112 174.949 -0.837 RESID 35 (G): CA 45.370 45.370 45.372 -0.002 RESID 35 (G): H 8.449 8.449 8.322 0.127 RESID 36 (K): N 120.614 120.614 119.930 0.684 RESID 36 (K): HA 4.303 4.303 4.545 -0.242 RESID 36 (K): C 177.182 177.182 177.507 -0.325 RESID 36 (K): CA 56.300 56.300 55.232 1.068 RESID 36 (K): CB 32.895 32.895 32.915 -0.020 RESID 36 (K): H 8.261 8.261 7.484 0.777 RESID 37 (G): N 110.011 110.011 110.583 -0.572 RESID 37 (G): C 173.463 173.463 174.352 -0.889 RESID 37 (G): CA 45.122 45.122 46.173 -1.051 RESID 37 (G): H 8.484 8.484 8.450 0.034 RESID 38 (R): N 121.698 121.698 118.466 3.232 RESID 38 (R): HA 4.619 4.619 4.615 0.004 RESID 38 (R): C 173.448 173.448 173.384 0.064 RESID 38 (R): CA 53.702 53.702 54.294 -0.592 RESID 38 (R): CB 30.121 30.121 29.819 0.302 RESID 38 (R): H 8.105 8.105 7.569 0.536 N HA C CA CB H RESID 3 (M): 1.362 0.031 -0.250 -1.123 -0.489 0.669 RESID 4 (N): -0.163 -0.006 -0.242 0.027 0.632 0.306 RESID 5 (Q): -3.046 0.014 -0.858 -0.376 0.055 0.057 RESID 6 (P): ----- -0.008 0.511 0.491 0.024 ----- RESID 7 (Q): 2.936 0.047 0.279 -0.020 0.300 0.328 RESID 8 (R): 2.133 0.013 -0.185 -0.177 1.919 -0.140 RESID 9 (M): -0.856 -0.075 -1.127 -0.135 -0.661 0.208 RESID 10 (A): 1.707 0.108 -1.535 -0.541 -0.303 0.108 RESID 11 (P): ----- 0.063 -0.021 -0.874 -0.399 ----- RESID 12 (V): 4.144 -0.101 2.680 1.294 -0.726 0.914 RESID 13 (G): 0.084 ----- -0.456 -0.936 ----- 0.375 RESID 14 (T): -2.766 0.226 -0.854 -2.485 1.012 0.134 RESID 15 (D): 2.133 0.116 -1.185 -2.238 -0.086 -0.124 RESID 16 (K): 4.090 -0.006 -1.721 -0.471 0.530 0.679 RESID 17 (E): 0.165 0.010 -1.229 -0.808 0.367 0.544 RESID 18 (L): 2.722 -0.127 -0.868 -1.511 0.430 0.243 RESID 19 (S): -0.470 0.020 -0.320 -0.809 0.432 0.407 RESID 20 (D): -1.011 -0.088 -0.918 -1.061 -0.309 0.258 RESID 21 (L): 0.292 -0.438 -1.430 0.532 0.998 0.077 RESID 22 (L): -2.242 0.097 -0.832 -2.477 0.445 0.148 RESID 23 (D): 0.634 0.261 -1.475 -2.731 0.678 0.277 RESID 24 (F): 3.878 0.134 -1.043 -0.186 0.903 0.869 RESID 25 (S): -0.843 -0.544 -1.475 -1.156 -0.219 0.481 RESID 26 (M): 0.249 -0.107 -0.865 -1.401 -0.288 0.092 RESID 27 (M): -0.724 -0.103 -1.368 -1.027 -0.070 0.203 RESID 28 (F): -2.772 0.342 -1.899 -2.292 0.226 -0.055 RESID 29 (P): ----- -0.020 0.055 -0.158 -0.384 ----- RESID 30 (L): 1.594 -0.072 -0.898 -0.511 -0.190 0.596 RESID 31 (P): ----- -0.009 0.886 0.025 2.223 ----- RESID 32 (V): -3.983 0.234 -0.420 -0.800 0.876 0.386 RESID 33 (T): -3.326 0.134 -1.150 -2.905 0.490 -0.268 RESID 34 (N): 4.698 -0.060 0.168 0.404 -0.030 0.756 RESID 35 (G): 2.487 ----- -0.837 -0.002 ----- 0.127 RESID 36 (K): 0.684 -0.242 -0.325 1.068 -0.020 0.777 RESID 37 (G): -0.572 ----- -0.889 -1.051 ----- 0.034 RESID 38 (R): 3.232 0.004 0.064 -0.592 0.302 0.536 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 32 Average Difference: -0.514 +/- 2.361 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 37 Average Difference: 0.002 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 37 Average Difference: 0.605 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 37 Average Difference: 0.728 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 0.699 ppm Count: 34 Average Difference: -0.268 +/- 0.656 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 32 Average Difference: -0.313 +/- 0.304 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.649 -0.177 RESID 2 (S): C 174.628 174.628 174.176 0.452 RESID 2 (S): CA 58.397 58.397 58.311 0.086 RESID 2 (S): CB 63.896 63.896 64.068 -0.172 RESID 3 (M): N 122.147 122.147 123.524 -1.377 RESID 3 (M): HA 4.490 4.490 4.366 0.124 RESID 3 (M): C 175.934 175.934 175.848 0.086 RESID 3 (M): CA 55.552 55.552 55.157 0.395 RESID 3 (M): CB 32.645 32.645 31.984 0.661 RESID 3 (M): H 8.627 8.627 7.859 0.768 RESID 4 (N): N 119.930 119.930 123.618 -3.688 RESID 4 (N): HA 4.654 4.654 4.705 -0.051 RESID 4 (N): C 174.695 174.695 174.958 -0.263 RESID 4 (N): CA 53.237 53.237 52.812 0.425 RESID 4 (N): CB 38.768 38.768 37.284 1.484 RESID 4 (N): H 8.497 8.497 8.685 -0.188 RESID 5 (Q): N 121.523 121.523 122.570 -1.047 RESID 5 (Q): HA 4.593 4.593 4.398 0.195 RESID 5 (Q): C 173.849 173.849 174.968 -1.119 RESID 5 (Q): CA 53.724 53.724 54.218 -0.494 RESID 5 (Q): CB 28.914 28.914 28.225 0.689 RESID 5 (Q): H 8.322 8.322 7.823 0.499 RESID 6 (P): HA 4.378 4.378 4.433 -0.055 RESID 6 (P): C 176.816 176.816 176.716 0.100 RESID 6 (P): CA 63.157 63.157 62.565 0.592 RESID 6 (P): CB 32.086 32.086 32.340 -0.254 RESID 7 (Q): N 121.005 121.005 120.064 0.941 RESID 7 (Q): HA 4.245 4.245 4.106 0.139 RESID 7 (Q): C 175.941 175.941 175.637 0.304 RESID 7 (Q): CA 55.785 55.785 56.134 -0.349 RESID 7 (Q): CB 29.495 29.495 29.040 0.455 RESID 7 (Q): H 8.576 8.576 8.384 0.192 RESID 8 (R): N 122.928 122.928 122.058 0.870 RESID 8 (R): HA 4.287 4.287 4.327 -0.040 RESID 8 (R): C 176.061 176.061 176.826 -0.765 RESID 8 (R): CA 55.996 55.996 55.804 0.192 RESID 8 (R): CB 30.816 30.816 30.584 0.232 RESID 8 (R): H 8.449 8.449 8.495 -0.046 RESID 9 (M): N 122.430 122.430 120.895 1.535 RESID 9 (M): HA 4.450 4.450 4.535 -0.085 RESID 9 (M): C 175.469 175.469 176.428 -0.959 RESID 9 (M): CA 54.941 54.941 55.362 -0.421 RESID 9 (M): CB 33.058 33.058 32.974 0.084 RESID 9 (M): H 8.471 8.471 8.413 0.058 RESID 10 (A): N 127.153 127.153 129.520 -2.367 RESID 10 (A): HA 4.541 4.541 4.535 0.006 RESID 10 (A): C 175.353 175.353 176.539 -1.186 RESID 10 (A): CA 50.487 50.487 50.873 -0.386 RESID 10 (A): CB 18.031 18.031 18.400 -0.369 RESID 10 (A): H 8.398 8.398 8.574 -0.176 RESID 11 (P): HA 4.438 4.438 4.494 -0.056 RESID 11 (P): C 176.896 176.896 176.714 0.182 RESID 11 (P): CA 62.855 62.855 64.280 -1.425 RESID 11 (P): CB 32.021 32.021 32.081 -0.060 RESID 12 (V): N 120.652 120.652 116.770 3.882 RESID 12 (V): HA 4.090 4.090 4.514 -0.424 RESID 12 (V): C 176.825 176.825 174.798 2.027 RESID 12 (V): CA 62.403 62.403 61.885 0.518 RESID 12 (V): CB 32.901 32.901 34.965 -2.064 RESID 12 (V): H 8.373 8.373 7.886 0.487 RESID 13 (G): N 112.483 112.483 111.302 1.181 RESID 13 (G): C 174.515 174.515 175.453 -0.938 RESID 13 (G): CA 45.328 45.328 46.024 -0.696 RESID 13 (G): H 8.605 8.605 8.475 0.130 RESID 14 (T): N 113.531 113.531 117.012 -3.481 RESID 14 (T): HA 4.309 4.309 4.257 0.052 RESID 14 (T): C 174.742 174.742 175.569 -0.827 RESID 14 (T): CA 62.130 62.130 64.072 -1.942 RESID 14 (T): CB 69.981 69.981 68.777 1.204 RESID 14 (T): H 8.164 8.164 8.039 0.125 RESID 15 (D): N 122.439 122.439 120.151 2.288 RESID 15 (D): HA 4.510 4.510 4.414 0.096 RESID 15 (D): C 177.216 177.216 178.209 -0.993 RESID 15 (D): CA 55.262 55.262 57.521 -2.259 RESID 15 (D): CB 40.693 40.693 40.846 -0.153 RESID 15 (D): H 8.537 8.537 8.662 -0.125 RESID 16 (K): N 122.807 122.807 118.562 4.245 RESID 16 (K): HA 4.118 4.118 4.077 0.041 RESID 16 (K): C 177.430 177.430 178.905 -1.475 RESID 16 (K): CA 57.893 57.893 58.886 -0.993 RESID 16 (K): CB 32.539 32.539 31.876 0.663 RESID 16 (K): H 8.288 8.288 7.545 0.743 RESID 17 (E): N 119.492 119.492 118.709 0.783 RESID 17 (E): HA 4.112 4.112 4.139 -0.027 RESID 17 (E): C 178.007 178.007 179.302 -1.295 RESID 17 (E): CA 58.252 58.252 59.033 -0.781 RESID 17 (E): CB 29.647 29.647 29.060 0.587 RESID 17 (E): H 8.221 8.221 7.573 0.648 RESID 18 (L): N 119.493 119.493 117.015 2.478 RESID 18 (L): HA 4.147 4.147 4.271 -0.124 RESID 18 (L): C 178.359 178.359 179.295 -0.936 RESID 18 (L): CA 56.422 56.422 57.605 -1.183 RESID 18 (L): CB 41.760 41.760 41.015 0.745 RESID 18 (L): H 7.998 7.998 7.783 0.215 RESID 19 (S): N 114.728 114.728 115.209 -0.481 RESID 19 (S): HA 4.113 4.113 4.172 -0.059 RESID 19 (S): C 175.912 175.912 176.593 -0.681 RESID 19 (S): CA 60.881 60.881 61.626 -0.745 RESID 19 (S): CB 63.043 63.043 62.912 0.131 RESID 19 (S): H 8.068 8.068 7.819 0.249 RESID 20 (D): N 121.206 121.206 122.478 -1.272 RESID 20 (D): HA 4.448 4.448 4.521 -0.073 RESID 20 (D): C 177.598 177.598 178.261 -0.663 RESID 20 (D): CA 55.995 55.995 57.064 -1.069 RESID 20 (D): CB 40.539 40.539 40.919 -0.380 RESID 20 (D): H 8.301 8.301 7.906 0.395 RESID 21 (L): N 119.944 119.944 119.402 0.542 RESID 21 (L): HA 4.142 4.142 4.577 -0.435 RESID 21 (L): C 177.822 177.822 179.252 -1.430 RESID 21 (L): CA 56.439 56.439 55.857 0.582 RESID 21 (L): CB 42.252 42.252 41.249 1.003 RESID 21 (L): H 7.807 7.807 7.877 -0.070 RESID 22 (L): N 119.558 119.558 121.828 -2.270 RESID 22 (L): HA 4.076 4.076 3.999 0.077 RESID 22 (L): C 177.131 177.131 177.918 -0.787 RESID 22 (L): CA 56.055 56.055 58.492 -2.437 RESID 22 (L): CB 41.844 41.844 41.483 0.362 RESID 22 (L): H 7.878 7.878 7.709 0.169 RESID 23 (D): N 119.509 119.509 118.828 0.681 RESID 23 (D): HA 4.464 4.464 4.252 0.212 RESID 23 (D): C 177.379 177.379 178.815 -1.436 RESID 23 (D): CA 54.927 54.927 57.480 -2.553 RESID 23 (D): CB 40.739 40.739 40.087 0.652 RESID 23 (D): H 7.990 7.990 7.649 0.341 RESID 24 (F): N 121.219 121.219 117.856 3.363 RESID 24 (F): HA 4.466 4.466 4.328 0.138 RESID 24 (F): C 176.875 176.875 177.760 -0.885 RESID 24 (F): CA 59.229 59.229 59.387 -0.158 RESID 24 (F): CB 39.007 39.007 38.069 0.938 RESID 24 (F): H 8.204 8.204 7.393 0.811 RESID 25 (S): N 115.500 115.500 116.148 -0.648 RESID 25 (S): HA 4.108 4.108 4.620 -0.512 RESID 25 (S): C 175.386 175.386 176.083 -0.697 RESID 25 (S): CA 60.758 60.758 61.150 -0.392 RESID 25 (S): CB 62.998 62.998 63.420 -0.422 RESID 25 (S): H 8.326 8.326 7.872 0.454 RESID 26 (M): N 119.723 119.723 117.868 1.855 RESID 26 (M): HA 4.363 4.363 4.577 -0.214 RESID 26 (M): C 176.450 176.450 177.359 -0.909 RESID 26 (M): CA 55.949 55.949 56.572 -0.623 RESID 26 (M): CB 31.868 31.868 32.644 -0.776 RESID 26 (M): H 7.889 7.889 7.922 -0.033 RESID 27 (M): N 117.872 117.872 118.872 -1.000 RESID 27 (M): HA 4.186 4.186 4.289 -0.103 RESID 27 (M): C 175.341 175.341 177.001 -1.660 RESID 27 (M): CA 56.102 56.102 57.220 -1.118 RESID 27 (M): CB 33.161 33.161 33.246 -0.085 RESID 27 (M): H 7.656 7.656 7.369 0.287 RESID 28 (F): N 118.702 118.702 121.266 -2.564 RESID 28 (F): HA 4.804 4.804 4.410 0.394 RESID 28 (F): C 173.132 173.132 174.888 -1.756 RESID 28 (F): CA 54.795 54.795 57.452 -2.657 RESID 28 (F): CB 38.729 38.729 38.339 0.390 RESID 28 (F): H 7.682 7.682 7.763 -0.081 RESID 29 (P): HA 4.461 4.461 4.489 -0.028 RESID 29 (P): C 176.360 176.360 176.165 0.195 RESID 29 (P): CA 62.820 62.820 63.062 -0.242 RESID 29 (P): CB 31.581 31.581 31.701 -0.120 RESID 30 (L): N 123.391 123.391 121.679 1.712 RESID 30 (L): HA 4.539 4.539 4.655 -0.116 RESID 30 (L): C 175.365 175.365 176.035 -0.670 RESID 30 (L): CA 52.911 52.911 53.089 -0.178 RESID 30 (L): CB 41.673 41.673 42.045 -0.373 RESID 30 (L): H 8.284 8.284 7.678 0.606 RESID 31 (P): HA 4.438 4.438 4.352 0.086 RESID 31 (P): C 176.688 176.688 175.685 1.003 RESID 31 (P): CA 62.880 62.880 62.945 -0.065 RESID 31 (P): CB 32.043 32.043 30.270 1.774 RESID 32 (V): N 120.844 120.844 125.267 -4.423 RESID 32 (V): HA 4.140 4.140 4.133 0.007 RESID 32 (V): C 176.579 176.579 176.020 0.559 RESID 32 (V): CA 62.241 62.241 61.858 0.383 RESID 32 (V): CB 32.809 32.809 33.229 -0.420 RESID 32 (V): H 8.344 8.344 7.966 0.378 RESID 33 (T): N 118.041 118.041 119.311 -1.270 RESID 33 (T): HA 4.373 4.373 4.350 0.023 RESID 33 (T): C 174.172 174.172 175.272 -1.100 RESID 33 (T): CA 61.407 61.407 63.378 -1.971 RESID 33 (T): CB 69.891 69.891 69.541 0.350 RESID 33 (T): H 8.326 8.326 8.584 -0.258 RESID 34 (N): N 121.367 121.367 118.774 2.593 RESID 34 (N): HA 4.709 4.709 4.899 -0.190 RESID 34 (N): C 175.639 175.639 175.514 0.125 RESID 34 (N): CA 53.218 53.218 52.491 0.727 RESID 34 (N): CB 38.957 38.957 39.738 -0.781 RESID 34 (N): H 8.526 8.526 8.261 0.265 RESID 35 (G): N 109.437 109.437 108.908 0.529 RESID 35 (G): C 174.112 174.112 174.538 -0.426 RESID 35 (G): CA 45.370 45.370 45.313 0.057 RESID 35 (G): H 8.449 8.449 8.402 0.047 RESID 36 (K): N 120.614 120.614 121.939 -1.325 RESID 36 (K): HA 4.303 4.303 4.274 0.029 RESID 36 (K): C 177.182 177.182 177.416 -0.234 RESID 36 (K): CA 56.300 56.300 56.041 0.259 RESID 36 (K): CB 32.895 32.895 32.504 0.391 RESID 36 (K): H 8.261 8.261 7.716 0.545 RESID 37 (G): N 110.011 110.011 112.798 -2.787 RESID 37 (G): C 173.463 173.463 173.771 -0.308 RESID 37 (G): CA 45.122 45.122 45.161 -0.039 RESID 37 (G): H 8.484 8.484 8.492 -0.008 RESID 38 (R): N 121.698 121.698 118.820 2.878 RESID 38 (R): HA 4.619 4.619 4.631 -0.012 RESID 38 (R): C 173.448 173.448 173.302 0.146 RESID 38 (R): CA 53.702 53.702 54.025 -0.323 RESID 38 (R): CB 30.121 30.121 31.347 -1.226 RESID 38 (R): H 8.105 8.105 7.915 0.190 N HA C CA CB H RESID 3 (M): -1.377 0.124 0.086 0.395 0.661 0.768 RESID 4 (N): -3.688 -0.051 -0.263 0.425 1.484 -0.188 RESID 5 (Q): -1.047 0.195 -1.119 -0.494 0.689 0.499 RESID 6 (P): ----- -0.055 0.100 0.592 -0.254 ----- RESID 7 (Q): 0.941 0.139 0.304 -0.349 0.455 0.192 RESID 8 (R): 0.870 -0.040 -0.765 0.192 0.232 -0.046 RESID 9 (M): 1.535 -0.085 -0.959 -0.421 0.084 0.058 RESID 10 (A): -2.367 0.006 -1.186 -0.386 -0.369 -0.176 RESID 11 (P): ----- -0.056 0.182 -1.425 -0.060 ----- RESID 12 (V): 3.882 -0.424 2.027 0.518 -2.064 0.487 RESID 13 (G): 1.181 ----- -0.938 -0.696 ----- 0.130 RESID 14 (T): -3.481 0.052 -0.827 -1.942 1.204 0.125 RESID 15 (D): 2.288 0.096 -0.993 -2.259 -0.153 -0.125 RESID 16 (K): 4.245 0.041 -1.475 -0.993 0.663 0.743 RESID 17 (E): 0.783 -0.027 -1.295 -0.781 0.587 0.648 RESID 18 (L): 2.478 -0.124 -0.936 -1.183 0.745 0.215 RESID 19 (S): -0.481 -0.059 -0.681 -0.745 0.131 0.249 RESID 20 (D): -1.272 -0.073 -0.663 -1.069 -0.380 0.395 RESID 21 (L): 0.542 -0.435 -1.430 0.582 1.003 -0.070 RESID 22 (L): -2.270 0.077 -0.787 -2.437 0.362 0.169 RESID 23 (D): 0.681 0.212 -1.436 -2.553 0.652 0.341 RESID 24 (F): 3.363 0.138 -0.885 -0.158 0.938 0.811 RESID 25 (S): -0.648 -0.512 -0.697 -0.392 -0.422 0.454 RESID 26 (M): 1.855 -0.214 -0.909 -0.623 -0.776 -0.033 RESID 27 (M): -1.000 -0.103 -1.660 -1.118 -0.085 0.287 RESID 28 (F): -2.564 0.394 -1.756 -2.657 0.390 -0.081 RESID 29 (P): ----- -0.028 0.195 -0.242 -0.120 ----- RESID 30 (L): 1.712 -0.116 -0.670 -0.178 -0.373 0.606 RESID 31 (P): ----- 0.086 1.003 -0.065 1.774 ----- RESID 32 (V): -4.423 0.007 0.559 0.383 -0.420 0.378 RESID 33 (T): -1.270 0.023 -1.100 -1.971 0.350 -0.258 RESID 34 (N): 2.593 -0.190 0.125 0.727 -0.781 0.265 RESID 35 (G): 0.529 ----- -0.426 0.057 ----- 0.047 RESID 36 (K): -1.325 0.029 -0.234 0.259 0.391 0.545 RESID 37 (G): -2.787 ----- -0.308 -0.039 ----- -0.008 RESID 38 (R): 2.878 -0.012 0.146 -0.323 -1.226 0.190 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 32 Average Difference: -0.074 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 37 Average Difference: 0.024 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 37 Average Difference: 0.519 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 37 Average Difference: 0.575 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.769 ppm Count: 34 Average Difference: -0.151 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 32 Average Difference: -0.238 +/- 0.297 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.472 4.472 4.761 -0.289 RESID 2 (S): C 174.628 174.628 173.801 0.827 RESID 2 (S): CA 58.397 58.397 58.112 0.285 RESID 2 (S): CB 63.896 63.896 63.259 0.637 RESID 3 (M): N 122.147 122.147 123.301 -1.154 RESID 3 (M): HA 4.490 4.490 4.731 -0.241 RESID 3 (M): C 175.934 175.934 175.429 0.505 RESID 3 (M): CA 55.552 55.552 55.204 0.348 RESID 3 (M): CB 32.645 32.645 32.523 0.123 RESID 3 (M): H 8.627 8.627 8.338 0.289 RESID 4 (N): N 119.930 119.930 124.093 -4.163 RESID 4 (N): HA 4.654 4.654 4.862 -0.208 RESID 4 (N): C 174.695 174.695 174.756 -0.061 RESID 4 (N): CA 53.237 53.237 53.138 0.099 RESID 4 (N): CB 38.768 38.768 38.523 0.245 RESID 4 (N): H 8.497 8.497 8.654 -0.157 RESID 5 (Q): N 121.523 121.523 122.006 -0.483 RESID 5 (Q): HA 4.593 4.593 4.479 0.114 RESID 5 (Q): C 173.849 173.849 174.723 -0.874 RESID 5 (Q): CA 53.724 53.724 54.672 -0.948 RESID 5 (Q): CB 28.914 28.914 28.047 0.867 RESID 5 (Q): H 8.322 8.322 8.295 0.027 RESID 6 (P): HA 4.378 4.378 4.471 -0.093 RESID 6 (P): C 176.816 176.816 176.667 0.149 RESID 6 (P): CA 63.157 63.157 62.360 0.797 RESID 6 (P): CB 32.086 32.086 32.303 -0.217 RESID 7 (Q): N 121.005 121.005 118.496 2.509 RESID 7 (Q): HA 4.245 4.245 4.190 0.055 RESID 7 (Q): C 175.941 175.941 175.859 0.082 RESID 7 (Q): CA 55.785 55.785 56.137 -0.352 RESID 7 (Q): CB 29.495 29.495 29.412 0.083 RESID 7 (Q): H 8.576 8.576 8.361 0.215 RESID 8 (R): N 122.928 122.928 122.271 0.657 RESID 8 (R): HA 4.287 4.287 4.271 0.016 RESID 8 (R): C 176.061 176.061 176.363 -0.302 RESID 8 (R): CA 55.996 55.996 56.063 -0.067 RESID 8 (R): CB 30.816 30.816 29.097 1.719 RESID 8 (R): H 8.449 8.449 8.608 -0.159 RESID 9 (M): N 122.430 122.430 122.214 0.216 RESID 9 (M): HA 4.450 4.450 4.555 -0.105 RESID 9 (M): C 175.469 175.469 176.181 -0.712 RESID 9 (M): CA 54.941 54.941 54.147 0.794 RESID 9 (M): CB 33.058 33.058 33.122 -0.064 RESID 9 (M): H 8.471 8.471 8.233 0.238 RESID 10 (A): N 127.153 127.153 126.547 0.606 RESID 10 (A): HA 4.541 4.541 4.460 0.081 RESID 10 (A): C 175.353 175.353 176.692 -1.339 RESID 10 (A): CA 50.487 50.487 51.053 -0.566 RESID 10 (A): CB 18.031 18.031 18.304 -0.273 RESID 10 (A): H 8.398 8.398 8.320 0.078 RESID 11 (P): HA 4.438 4.438 4.366 0.072 RESID 11 (P): C 176.896 176.896 176.260 0.636 RESID 11 (P): CA 62.855 62.855 63.942 -1.087 RESID 11 (P): CB 32.021 32.021 32.230 -0.209 RESID 12 (V): N 120.652 120.652 114.625 6.027 RESID 12 (V): HA 4.090 4.090 4.097 -0.007 RESID 12 (V): C 176.825 176.825 174.405 2.420 RESID 12 (V): CA 62.403 62.403 60.572 1.831 RESID 12 (V): CB 32.901 32.901 33.675 -0.774 RESID 12 (V): H 8.373 8.373 7.564 0.809 RESID 13 (G): N 112.483 112.483 111.935 0.548 RESID 13 (G): C 174.515 174.515 174.952 -0.437 RESID 13 (G): CA 45.328 45.328 46.343 -1.016 RESID 13 (G): H 8.605 8.605 8.204 0.401 RESID 14 (T): N 113.531 113.531 117.598 -4.067 RESID 14 (T): HA 4.309 4.309 4.447 -0.138 RESID 14 (T): C 174.742 174.742 176.178 -1.436 RESID 14 (T): CA 62.130 62.130 64.043 -1.913 RESID 14 (T): CB 69.981 69.981 68.904 1.077 RESID 14 (T): H 8.164 8.164 8.146 0.018 RESID 15 (D): N 122.439 122.439 119.516 2.923 RESID 15 (D): HA 4.510 4.510 4.433 0.077 RESID 15 (D): C 177.216 177.216 178.448 -1.232 RESID 15 (D): CA 55.262 55.262 57.802 -2.540 RESID 15 (D): CB 40.693 40.693 40.799 -0.106 RESID 15 (D): H 8.537 8.537 8.625 -0.088 RESID 16 (K): N 122.807 122.807 118.761 4.046 RESID 16 (K): HA 4.118 4.118 4.068 0.050 RESID 16 (K): C 177.430 177.430 179.204 -1.774 RESID 16 (K): CA 57.893 57.893 58.746 -0.853 RESID 16 (K): CB 32.539 32.539 32.157 0.382 RESID 16 (K): H 8.288 8.288 7.535 0.753 RESID 17 (E): N 119.492 119.492 119.205 0.287 RESID 17 (E): HA 4.112 4.112 4.200 -0.088 RESID 17 (E): C 178.007 178.007 179.129 -1.122 RESID 17 (E): CA 58.252 58.252 59.200 -0.948 RESID 17 (E): CB 29.647 29.647 29.740 -0.093 RESID 17 (E): H 8.221 8.221 7.843 0.378 RESID 18 (L): N 119.493 119.493 116.714 2.779 RESID 18 (L): HA 4.147 4.147 4.166 -0.019 RESID 18 (L): C 178.359 178.359 178.712 -0.353 RESID 18 (L): CA 56.422 56.422 57.704 -1.282 RESID 18 (L): CB 41.760 41.760 41.125 0.635 RESID 18 (L): H 7.998 7.998 7.984 0.014 RESID 19 (S): N 114.728 114.728 115.723 -0.995 RESID 19 (S): HA 4.113 4.113 4.136 -0.023 RESID 19 (S): C 175.912 175.912 176.525 -0.613 RESID 19 (S): CA 60.881 60.881 62.047 -1.166 RESID 19 (S): CB 63.043 63.043 62.626 0.417 RESID 19 (S): H 8.068 8.068 7.917 0.151 RESID 20 (D): N 121.206 121.206 121.646 -0.440 RESID 20 (D): HA 4.448 4.448 4.295 0.153 RESID 20 (D): C 177.598 177.598 178.271 -0.673 RESID 20 (D): CA 55.995 55.995 56.685 -0.690 RESID 20 (D): CB 40.539 40.539 40.536 0.003 RESID 20 (D): H 8.301 8.301 7.705 0.596 RESID 21 (L): N 119.944 119.944 119.796 0.148 RESID 21 (L): HA 4.142 4.142 3.856 0.286 RESID 21 (L): C 177.822 177.822 178.117 -0.295 RESID 21 (L): CA 56.439 56.439 55.296 1.143 RESID 21 (L): CB 42.252 42.252 41.165 1.087 RESID 21 (L): H 7.807 7.807 7.940 -0.133 RESID 22 (L): N 119.558 119.558 121.453 -1.895 RESID 22 (L): HA 4.076 4.076 4.006 0.070 RESID 22 (L): C 177.131 177.131 178.306 -1.175 RESID 22 (L): CA 56.055 56.055 57.864 -1.809 RESID 22 (L): CB 41.844 41.844 41.729 0.115 RESID 22 (L): H 7.878 7.878 7.706 0.172 RESID 23 (D): N 119.509 119.509 119.476 0.033 RESID 23 (D): HA 4.464 4.464 4.354 0.110 RESID 23 (D): C 177.379 177.379 178.036 -0.657 RESID 23 (D): CA 54.927 54.927 57.335 -2.408 RESID 23 (D): CB 40.739 40.739 40.749 -0.010 RESID 23 (D): H 7.990 7.990 7.741 0.249 RESID 24 (F): N 121.219 121.219 116.485 4.734 RESID 24 (F): HA 4.466 4.466 4.527 -0.061 RESID 24 (F): C 176.875 176.875 177.460 -0.585 RESID 24 (F): CA 59.229 59.229 58.496 0.733 RESID 24 (F): CB 39.007 39.007 38.486 0.521 RESID 24 (F): H 8.204 8.204 7.308 0.896 RESID 25 (S): N 115.500 115.500 117.213 -1.713 RESID 25 (S): HA 4.108 4.108 4.696 -0.588 RESID 25 (S): C 175.386 175.386 176.494 -1.108 RESID 25 (S): CA 60.758 60.758 61.606 -0.848 RESID 25 (S): CB 62.998 62.998 63.000 -0.002 RESID 25 (S): H 8.326 8.326 8.237 0.089 RESID 26 (M): N 119.723 119.723 117.630 2.093 RESID 26 (M): HA 4.363 4.363 4.482 -0.119 RESID 26 (M): C 176.450 176.450 177.358 -0.908 RESID 26 (M): CA 55.949 55.949 56.981 -1.032 RESID 26 (M): CB 31.868 31.868 32.740 -0.872 RESID 26 (M): H 7.889 7.889 8.029 -0.140 RESID 27 (M): N 117.872 117.872 119.058 -1.186 RESID 27 (M): HA 4.186 4.186 4.389 -0.203 RESID 27 (M): C 175.341 175.341 176.544 -1.203 RESID 27 (M): CA 56.102 56.102 55.783 0.319 RESID 27 (M): CB 33.161 33.161 32.852 0.309 RESID 27 (M): H 7.656 7.656 7.524 0.132 RESID 28 (F): N 118.702 118.702 122.189 -3.487 RESID 28 (F): HA 4.804 4.804 4.373 0.431 RESID 28 (F): C 173.132 173.132 175.058 -1.926 RESID 28 (F): CA 54.795 54.795 57.837 -3.042 RESID 28 (F): CB 38.729 38.729 38.289 0.440 RESID 28 (F): H 7.682 7.682 7.818 -0.136 RESID 29 (P): HA 4.461 4.461 4.417 0.044 RESID 29 (P): C 176.360 176.360 176.486 -0.126 RESID 29 (P): CA 62.820 62.820 63.201 -0.381 RESID 29 (P): CB 31.581 31.581 31.959 -0.378 RESID 30 (L): N 123.391 123.391 121.644 1.747 RESID 30 (L): HA 4.539 4.539 4.503 0.036 RESID 30 (L): C 175.365 175.365 175.923 -0.558 RESID 30 (L): CA 52.911 52.911 53.403 -0.492 RESID 30 (L): CB 41.673 41.673 41.759 -0.086 RESID 30 (L): H 8.284 8.284 7.703 0.581 RESID 31 (P): HA 4.438 4.438 4.368 0.070 RESID 31 (P): C 176.688 176.688 175.967 0.721 RESID 31 (P): CA 62.880 62.880 62.806 0.074 RESID 31 (P): CB 32.043 32.043 30.761 1.282 RESID 32 (V): N 120.844 120.844 126.485 -5.641 RESID 32 (V): HA 4.140 4.140 3.977 0.163 RESID 32 (V): C 176.579 176.579 176.937 -0.358 RESID 32 (V): CA 62.241 62.241 63.171 -0.930 RESID 32 (V): CB 32.809 32.809 31.690 1.119 RESID 32 (V): H 8.344 8.344 8.023 0.321 RESID 33 (T): N 118.041 118.041 118.770 -0.729 RESID 33 (T): HA 4.373 4.373 4.254 0.119 RESID 33 (T): C 174.172 174.172 174.721 -0.549 RESID 33 (T): CA 61.407 61.407 62.004 -0.597 RESID 33 (T): CB 69.891 69.891 69.264 0.627 RESID 33 (T): H 8.326 8.326 8.673 -0.347 RESID 34 (N): N 121.367 121.367 115.432 5.935 RESID 34 (N): HA 4.709 4.709 4.460 0.249 RESID 34 (N): C 175.639 175.639 175.659 -0.020 RESID 34 (N): CA 53.218 53.218 53.886 -0.668 RESID 34 (N): CB 38.957 38.957 37.026 1.931 RESID 34 (N): H 8.526 8.526 8.226 0.300 RESID 35 (G): N 109.437 109.437 107.075 2.362 RESID 35 (G): C 174.112 174.112 174.057 0.055 RESID 35 (G): CA 45.370 45.370 46.171 -0.801 RESID 35 (G): H 8.449 8.449 8.445 0.004 RESID 36 (K): N 120.614 120.614 120.716 -0.102 RESID 36 (K): HA 4.303 4.303 4.426 -0.123 RESID 36 (K): C 177.182 177.182 175.398 1.784 RESID 36 (K): CA 56.300 56.300 56.344 -0.044 RESID 36 (K): CB 32.895 32.895 33.080 -0.185 RESID 36 (K): H 8.261 8.261 7.701 0.560 RESID 37 (G): N 110.011 110.011 112.858 -2.847 RESID 37 (G): C 173.463 173.463 174.400 -0.937 RESID 37 (G): CA 45.122 45.122 45.524 -0.402 RESID 37 (G): H 8.484 8.484 8.516 -0.032 RESID 38 (R): N 121.698 121.698 121.718 -0.020 RESID 38 (R): HA 4.619 4.619 4.717 -0.098 RESID 38 (R): C 173.448 173.448 174.506 -1.058 RESID 38 (R): CA 53.702 53.702 54.648 -0.946 RESID 38 (R): CB 30.121 30.121 31.135 -1.014 RESID 38 (R): H 8.105 8.105 8.488 -0.383 N HA C CA CB H RESID 3 (M): -1.154 -0.241 0.505 0.348 0.123 0.289 RESID 4 (N): -4.163 -0.208 -0.061 0.099 0.245 -0.157 RESID 5 (Q): -0.483 0.114 -0.874 -0.948 0.867 0.027 RESID 6 (P): ----- -0.093 0.149 0.797 -0.217 ----- RESID 7 (Q): 2.509 0.055 0.082 -0.352 0.083 0.215 RESID 8 (R): 0.657 0.016 -0.302 -0.067 1.719 -0.159 RESID 9 (M): 0.216 -0.105 -0.712 0.794 -0.064 0.238 RESID 10 (A): 0.606 0.081 -1.339 -0.566 -0.273 0.078 RESID 11 (P): ----- 0.072 0.636 -1.087 -0.209 ----- RESID 12 (V): 6.027 -0.007 2.420 1.831 -0.774 0.809 RESID 13 (G): 0.548 ----- -0.437 -1.016 ----- 0.401 RESID 14 (T): -4.067 -0.138 -1.436 -1.913 1.077 0.018 RESID 15 (D): 2.923 0.077 -1.232 -2.540 -0.106 -0.088 RESID 16 (K): 4.046 0.050 -1.774 -0.853 0.382 0.753 RESID 17 (E): 0.287 -0.088 -1.122 -0.948 -0.093 0.378 RESID 18 (L): 2.779 -0.019 -0.353 -1.282 0.635 0.014 RESID 19 (S): -0.995 -0.023 -0.613 -1.166 0.417 0.151 RESID 20 (D): -0.440 0.153 -0.673 -0.690 0.003 0.596 RESID 21 (L): 0.148 0.286 -0.295 1.143 1.087 -0.133 RESID 22 (L): -1.895 0.070 -1.175 -1.809 0.115 0.172 RESID 23 (D): 0.033 0.110 -0.657 -2.408 -0.010 0.249 RESID 24 (F): 4.734 -0.061 -0.585 0.733 0.521 0.896 RESID 25 (S): -1.713 -0.588 -1.108 -0.848 -0.002 0.089 RESID 26 (M): 2.093 -0.119 -0.908 -1.032 -0.872 -0.140 RESID 27 (M): -1.186 -0.203 -1.203 0.319 0.309 0.132 RESID 28 (F): -3.487 0.431 -1.926 -3.042 0.440 -0.136 RESID 29 (P): ----- 0.044 -0.126 -0.381 -0.378 ----- RESID 30 (L): 1.747 0.036 -0.558 -0.492 -0.086 0.581 RESID 31 (P): ----- 0.070 0.721 0.074 1.282 ----- RESID 32 (V): -5.641 0.163 -0.358 -0.930 1.119 0.321 RESID 33 (T): -0.729 0.119 -0.549 -0.597 0.627 -0.347 RESID 34 (N): 5.935 0.249 -0.020 -0.668 1.931 0.300 RESID 35 (G): 2.362 ----- 0.055 -0.801 ----- 0.004 RESID 36 (K): -0.102 -0.123 1.784 -0.044 -0.185 0.560 RESID 37 (G): -2.847 ----- -0.937 -0.402 ----- -0.032 RESID 38 (R): -0.020 -0.098 -1.058 -0.946 -1.014 -0.383 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 32 Average Difference: -0.273 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 37 Average Difference: 0.004 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 37 Average Difference: 0.411 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 37 Average Difference: 0.578 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.720 ppm Count: 34 Average Difference: -0.275 +/- 0.675 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 32 Average Difference: -0.178 +/- 0.323 ppm