For BMRB entry 19283: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.602 -0.152 RESID 2 (S): CA 58.088 58.088 58.884 -0.796 RESID 2 (S): CB 64.021 64.021 64.036 -0.015 RESID 3 (M): N 122.320 122.320 125.143 -2.823 RESID 3 (M): HA 4.500 4.500 4.579 -0.079 RESID 3 (M): CA 55.524 55.524 54.814 0.710 RESID 3 (M): H 8.398 8.398 8.459 -0.061 RESID 4 (I): N 122.503 122.503 124.387 -1.884 RESID 4 (I): HA 4.205 4.205 4.278 -0.073 RESID 4 (I): CA 60.941 60.941 61.265 -0.324 RESID 4 (I): CB 38.817 38.817 38.094 0.723 RESID 4 (I): H 8.162 8.162 8.462 -0.300 RESID 5 (T): N 121.702 121.702 119.401 2.301 RESID 5 (T): HA 4.582 4.582 4.848 -0.266 RESID 5 (T): CA 59.724 59.724 59.937 -0.213 RESID 5 (T): CB 69.776 69.776 69.965 -0.189 RESID 5 (T): H 8.278 8.278 8.105 0.173 RESID 6 (P): HA 4.415 4.415 4.657 -0.241 RESID 6 (P): CA 63.232 63.232 62.649 0.583 RESID 6 (P): CB 32.443 32.443 32.944 -0.501 RESID 7 (S): N 116.292 116.292 113.533 2.759 RESID 7 (S): HA 4.467 4.467 4.586 -0.119 RESID 7 (S): CA 58.535 58.535 58.072 0.463 RESID 7 (S): H 8.337 8.337 8.445 -0.108 RESID 8 (C): N 119.603 119.603 119.357 0.246 RESID 8 (C): HA 4.791 4.791 4.655 0.136 RESID 8 (C): CA 52.736 52.736 58.533 -5.798 RESID 8 (C): CB 40.977 40.977 29.608 11.369 RESID 8 (C): H 8.381 8.381 7.976 0.405 RESID 9 (Q): N 121.666 121.666 121.948 -0.282 RESID 9 (Q): HA 4.189 4.189 4.565 -0.376 RESID 9 (Q): CA 55.411 55.411 55.152 0.259 RESID 9 (Q): CB 29.646 29.646 32.486 -2.840 RESID 9 (Q): H 8.849 8.849 8.417 0.432 RESID 10 (K): N 121.116 121.116 117.831 3.285 RESID 10 (K): HA 4.147 4.147 4.053 0.094 RESID 10 (K): CA 58.495 58.495 56.990 1.505 RESID 10 (K): CB 32.243 32.243 32.067 0.176 RESID 10 (K): H 8.404 8.404 8.548 -0.144 RESID 11 (G): N 112.504 112.504 105.167 7.337 RESID 11 (G): CA 45.286 45.286 46.095 -0.809 RESID 11 (G): H 9.046 9.046 8.587 0.459 RESID 12 (Y): N 122.192 122.192 119.693 2.499 RESID 12 (Y): HA 5.310 5.310 4.743 0.567 RESID 12 (Y): CA 56.384 56.384 59.494 -3.110 RESID 12 (Y): CB 41.083 41.083 39.276 1.807 RESID 12 (Y): H 8.449 8.449 7.707 0.742 RESID 13 (F): N 119.921 119.921 117.139 2.782 RESID 13 (F): HA 5.214 5.214 5.047 0.167 RESID 13 (F): CA 54.578 54.578 54.030 0.548 RESID 13 (F): CB 41.184 41.184 40.715 0.469 RESID 13 (F): H 9.541 9.541 8.400 1.141 RESID 14 (P): HA 5.064 5.064 4.706 0.358 RESID 14 (P): CA 62.163 62.163 61.663 0.500 RESID 14 (P): CB 32.885 32.885 32.026 0.859 RESID 15 (C): N 119.902 119.902 123.213 -3.311 RESID 15 (C): HA 4.827 4.827 3.881 0.946 RESID 15 (C): CA 55.136 55.136 60.150 -5.014 RESID 15 (C): CB 38.087 38.087 24.406 13.681 RESID 15 (C): H 8.183 8.183 8.349 -0.166 RESID 16 (G): N 112.243 112.243 115.512 -3.269 RESID 16 (G): CA 47.158 47.158 47.315 -0.156 RESID 16 (G): H 8.055 8.055 8.670 -0.615 RESID 17 (N): N 123.356 123.356 121.829 1.527 RESID 17 (N): HA 4.585 4.585 4.912 -0.327 RESID 17 (N): CA 53.554 53.554 52.765 0.789 RESID 17 (N): CB 38.014 38.014 39.655 -1.641 RESID 17 (N): H 8.674 8.674 8.267 0.407 RESID 18 (L): N 119.935 119.935 121.678 -1.743 RESID 18 (L): HA 4.493 4.493 4.215 0.278 RESID 18 (L): CA 54.336 54.336 55.423 -1.087 RESID 18 (L): CB 43.055 43.055 42.572 0.483 RESID 18 (L): H 7.693 7.693 7.931 -0.238 RESID 19 (T): N 113.712 113.712 113.502 0.210 RESID 19 (T): HA 4.074 4.074 4.393 -0.319 RESID 19 (T): CA 61.657 61.657 61.453 0.204 RESID 19 (T): CB 68.103 68.103 68.093 0.010 RESID 19 (T): H 8.202 8.202 8.160 0.042 RESID 20 (K): N 123.274 123.274 121.627 1.647 RESID 20 (K): HA 4.259 4.259 4.377 -0.118 RESID 20 (K): CA 56.532 56.532 55.623 0.909 RESID 20 (K): CB 34.993 34.993 33.923 1.070 RESID 20 (K): H 7.480 7.480 7.563 -0.083 RESID 21 (C): N 123.003 123.003 121.497 1.506 RESID 21 (C): HA 5.326 5.326 5.235 0.091 RESID 21 (C): CA 54.861 54.861 57.920 -3.059 RESID 21 (C): CB 45.734 45.734 27.980 17.754 RESID 21 (C): H 8.489 8.489 8.561 -0.072 RESID 22 (L): N 122.788 122.788 127.449 -4.661 RESID 22 (L): HA 4.898 4.898 4.832 0.066 RESID 22 (L): CA 51.452 51.452 52.317 -0.865 RESID 22 (L): CB 45.053 45.053 43.623 1.430 RESID 22 (L): H 8.853 8.853 8.492 0.361 RESID 23 (P): HA 3.599 3.599 2.682 0.917 RESID 23 (P): CA 62.649 62.649 61.790 0.859 RESID 23 (P): CB 31.974 31.974 32.357 -0.383 RESID 24 (R): N 121.052 121.052 118.915 2.137 RESID 24 (R): HA 4.047 4.047 4.322 -0.275 RESID 24 (R): CA 59.718 59.718 58.559 1.159 RESID 24 (R): CB 29.989 29.989 29.192 0.797 RESID 24 (R): H 8.029 8.029 8.380 -0.351 RESID 25 (A): N 121.473 121.473 121.036 0.437 RESID 25 (A): HA 4.107 4.107 4.288 -0.181 RESID 25 (A): CA 54.816 54.816 53.466 1.350 RESID 25 (A): H 8.513 8.513 8.261 0.252 RESID 26 (F): N 112.036 112.036 115.049 -3.013 RESID 26 (F): HA 4.940 4.940 4.226 0.714 RESID 26 (F): CA 56.391 56.391 57.723 -1.332 RESID 26 (F): CB 37.612 37.612 38.372 -0.760 RESID 26 (F): H 7.973 7.973 7.405 0.568 RESID 27 (H): N 125.821 125.821 120.654 5.167 RESID 27 (H): HA 4.719 4.719 3.480 1.239 RESID 27 (H): CB 28.429 28.429 28.270 0.159 RESID 27 (H): H 8.535 8.535 7.256 1.279 RESID 28 (C): N 125.400 125.400 124.233 1.167 RESID 28 (C): HA 4.683 4.683 4.002 0.681 RESID 28 (C): CA 56.365 56.365 59.318 -2.953 RESID 28 (C): CB 36.346 36.346 24.678 11.668 RESID 28 (C): H 8.840 8.840 8.216 0.624 RESID 29 (D): N 120.999 120.999 122.619 -1.620 RESID 29 (D): HA 4.806 4.806 4.538 0.268 RESID 29 (D): CA 52.838 52.838 54.462 -1.624 RESID 29 (D): CB 41.416 41.416 41.636 -0.220 RESID 29 (D): H 9.539 9.539 8.646 0.893 RESID 30 (G): N 110.119 110.119 107.070 3.049 RESID 30 (G): CA 45.588 45.588 44.855 0.734 RESID 30 (G): H 9.267 9.267 8.436 0.831 RESID 31 (K): N 115.357 115.357 119.496 -4.139 RESID 31 (K): HA 4.756 4.756 4.581 0.175 RESID 31 (K): CB 35.004 35.004 34.174 0.830 RESID 31 (K): H 7.306 7.306 8.141 -0.835 RESID 32 (D): N 125.726 125.726 120.437 5.289 RESID 32 (D): HA 4.684 4.684 4.664 0.020 RESID 32 (D): CA 53.708 53.708 55.358 -1.650 RESID 32 (D): CB 39.743 39.743 40.936 -1.193 RESID 32 (D): H 9.038 9.038 8.545 0.493 RESID 33 (D): N 128.314 128.314 121.507 6.807 RESID 33 (D): HA 4.629 4.629 4.797 -0.168 RESID 33 (D): CA 55.622 55.622 54.737 0.885 RESID 33 (D): CB 44.786 44.786 42.331 2.455 RESID 33 (D): H 10.711 10.711 8.883 1.828 RESID 34 (C): N 119.401 119.401 118.157 1.244 RESID 34 (C): HA 4.369 4.369 4.489 -0.120 RESID 34 (C): CA 58.015 58.015 60.192 -2.177 RESID 34 (C): CB 41.263 41.263 29.706 11.557 RESID 34 (C): H 8.882 8.882 8.561 0.321 RESID 35 (G): N 111.158 111.158 109.129 2.029 RESID 35 (G): CA 45.053 45.053 45.570 -0.517 RESID 35 (G): H 9.647 9.647 8.539 1.108 RESID 36 (N): N 116.001 116.001 119.687 -3.686 RESID 36 (N): HA 4.884 4.884 4.759 0.125 RESID 36 (N): CA 51.306 51.306 52.912 -1.606 RESID 36 (N): CB 39.160 39.160 39.189 -0.029 RESID 36 (N): H 7.280 7.280 8.375 -1.095 RESID 37 (G): N 110.006 110.006 108.050 1.956 RESID 37 (G): CA 45.682 45.682 45.127 0.555 RESID 37 (G): H 9.215 9.215 8.340 0.875 RESID 38 (A): N 122.734 122.734 122.531 0.203 RESID 38 (A): HA 4.101 4.101 4.612 -0.511 RESID 38 (A): CA 55.880 55.880 52.812 3.068 RESID 38 (A): CB 19.138 19.138 19.857 -0.719 RESID 38 (A): H 7.953 7.953 7.980 -0.027 RESID 39 (D): N 110.255 110.255 120.358 -10.103 RESID 39 (D): HA 4.483 4.483 4.734 -0.251 RESID 39 (D): CA 54.468 54.468 57.002 -2.534 RESID 39 (D): CB 39.769 39.769 40.538 -0.769 RESID 39 (D): H 10.386 10.386 8.755 1.631 RESID 40 (E): N 117.907 117.907 118.188 -0.281 RESID 40 (E): HA 4.662 4.662 4.097 0.565 RESID 40 (E): CA 54.354 54.354 58.515 -4.161 RESID 40 (E): CB 30.233 30.233 29.538 0.695 RESID 40 (E): H 7.679 7.679 8.692 -1.013 RESID 41 (E): N 120.082 120.082 118.290 1.792 RESID 41 (E): HA 4.342 4.342 4.143 0.199 RESID 41 (E): CA 55.849 55.849 56.726 -0.877 RESID 41 (E): CB 31.532 31.532 30.186 1.346 RESID 41 (E): H 6.964 6.964 7.666 -0.702 RESID 42 (N): N 117.487 117.487 115.884 1.603 RESID 42 (N): HA 4.497 4.497 4.406 0.091 RESID 42 (N): CB 37.147 37.147 37.900 -0.753 RESID 42 (N): H 9.008 9.008 8.819 0.189 RESID 43 (C): N 117.347 117.347 117.144 0.203 RESID 43 (C): HA 4.602 4.602 4.642 -0.040 RESID 43 (C): CA 55.003 55.003 58.986 -3.983 RESID 43 (C): CB 39.436 39.436 27.176 12.260 RESID 43 (C): H 8.294 8.294 8.041 0.253 N HA C CA CB H RESID 3 (M): -2.823 -0.079 ----- 0.710 ----- -0.061 RESID 4 (I): -1.884 -0.073 ----- -0.324 0.723 -0.300 RESID 5 (T): 2.301 -0.266 ----- -0.213 -0.189 0.173 RESID 6 (P): ----- -0.241 ----- 0.583 -0.501 ----- RESID 7 (S): 2.759 -0.119 ----- 0.463 ----- -0.108 RESID 8 (C): 0.246 0.136 ----- -5.798 11.369 0.405 RESID 9 (Q): -0.282 -0.376 ----- 0.259 -2.840 0.432 RESID 10 (K): 3.285 0.094 ----- 1.505 0.176 -0.144 RESID 11 (G): 7.337 ----- ----- -0.809 ----- 0.459 RESID 12 (Y): 2.499 0.567 ----- -3.110 1.807 0.742 RESID 13 (F): 2.782 0.167 ----- 0.548 0.469 1.141 RESID 14 (P): ----- 0.358 ----- 0.500 0.859 ----- RESID 15 (C): -3.311 0.946 ----- -5.014 13.681 -0.166 RESID 16 (G): -3.269 ----- ----- -0.156 ----- -0.615 RESID 17 (N): 1.527 -0.327 ----- 0.789 -1.641 0.407 RESID 18 (L): -1.743 0.278 ----- -1.087 0.483 -0.238 RESID 19 (T): 0.210 -0.319 ----- 0.204 0.010 0.042 RESID 20 (K): 1.647 -0.118 ----- 0.909 1.070 -0.083 RESID 21 (C): 1.506 0.091 ----- -3.059 17.754 -0.072 RESID 22 (L): -4.661 0.066 ----- -0.865 1.430 0.361 RESID 23 (P): ----- 0.917 ----- 0.859 -0.383 ----- RESID 24 (R): 2.137 -0.275 ----- 1.159 0.797 -0.351 RESID 25 (A): 0.437 -0.181 ----- 1.350 ----- 0.252 RESID 26 (F): -3.013 0.714 ----- -1.332 -0.760 0.568 RESID 27 (H): 5.167 1.239 ----- ----- 0.159 1.279 RESID 28 (C): 1.167 0.681 ----- -2.953 11.668 0.624 RESID 29 (D): -1.620 0.268 ----- -1.624 -0.220 0.893 RESID 30 (G): 3.049 ----- ----- 0.734 ----- 0.831 RESID 31 (K): -4.139 0.175 ----- ----- 0.830 -0.835 RESID 32 (D): 5.289 0.020 ----- -1.650 -1.193 0.493 RESID 33 (D): 6.807 -0.168 ----- 0.885 2.455 1.828 RESID 34 (C): 1.244 -0.120 ----- -2.177 11.557 0.321 RESID 35 (G): 2.029 ----- ----- -0.517 ----- 1.108 RESID 36 (N): -3.686 0.125 ----- -1.606 -0.029 -1.095 RESID 37 (G): 1.956 ----- ----- 0.555 ----- 0.875 RESID 38 (A): 0.203 -0.511 ----- 3.068 -0.719 -0.027 RESID 39 (D): -10.103 -0.251 ----- -2.534 -0.769 1.631 RESID 40 (E): -0.281 0.565 ----- -4.161 0.695 -1.013 RESID 41 (E): 1.792 0.199 ----- -0.877 1.346 -0.702 RESID 42 (N): 1.603 0.091 ----- ----- -0.753 0.189 RESID 43 (C): 0.203 -0.040 ----- -3.983 12.260 0.253 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 38 Average Difference: -0.483 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 47 Average Difference: -0.133 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.059 ppm Count: 39 Average Difference: 0.758 +/- 1.940 ppm DATA CS_STAT_INFO CB RMS: 5.648 ppm Count: 34 Average Difference: -2.400 +/- 5.189 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 38 Average Difference: -0.250 +/- 0.675 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.861 -0.411 RESID 2 (S): CA 58.088 58.088 58.556 -0.468 RESID 2 (S): CB 64.021 64.021 63.819 0.203 RESID 3 (M): N 122.320 122.320 123.303 -0.983 RESID 3 (M): HA 4.500 4.500 4.954 -0.454 RESID 3 (M): CA 55.524 55.524 55.163 0.361 RESID 3 (M): H 8.398 8.398 8.536 -0.138 RESID 4 (I): N 122.503 122.503 120.679 1.824 RESID 4 (I): HA 4.205 4.205 4.656 -0.451 RESID 4 (I): CA 60.941 60.941 60.969 -0.028 RESID 4 (I): CB 38.817 38.817 41.171 -2.354 RESID 4 (I): H 8.162 8.162 8.839 -0.677 RESID 5 (T): N 121.702 121.702 120.380 1.322 RESID 5 (T): HA 4.582 4.582 4.803 -0.221 RESID 5 (T): CA 59.724 59.724 59.390 0.334 RESID 5 (T): CB 69.776 69.776 70.025 -0.249 RESID 5 (T): H 8.278 8.278 8.025 0.253 RESID 6 (P): HA 4.415 4.415 4.631 -0.216 RESID 6 (P): CA 63.232 63.232 62.972 0.260 RESID 6 (P): CB 32.443 32.443 32.337 0.106 RESID 7 (S): N 116.292 116.292 117.634 -1.342 RESID 7 (S): HA 4.467 4.467 4.487 -0.020 RESID 7 (S): CA 58.535 58.535 58.415 0.120 RESID 7 (S): H 8.337 8.337 8.783 -0.446 RESID 8 (C): N 119.603 119.603 118.471 1.132 RESID 8 (C): HA 4.791 4.791 4.869 -0.078 RESID 8 (C): CA 52.736 52.736 58.032 -5.296 RESID 8 (C): CB 40.977 40.977 30.034 10.943 RESID 8 (C): H 8.381 8.381 8.160 0.221 RESID 9 (Q): N 121.666 121.666 120.374 1.292 RESID 9 (Q): HA 4.189 4.189 4.555 -0.366 RESID 9 (Q): CA 55.411 55.411 55.250 0.161 RESID 9 (Q): CB 29.646 29.646 30.290 -0.644 RESID 9 (Q): H 8.849 8.849 8.425 0.424 RESID 10 (K): N 121.116 121.116 119.898 1.218 RESID 10 (K): HA 4.147 4.147 3.986 0.161 RESID 10 (K): CA 58.495 58.495 56.872 1.623 RESID 10 (K): CB 32.243 32.243 31.446 0.797 RESID 10 (K): H 8.404 8.404 9.011 -0.607 RESID 11 (G): N 112.504 112.504 103.005 9.499 RESID 11 (G): CA 45.286 45.286 44.984 0.302 RESID 11 (G): H 9.046 9.046 8.453 0.593 RESID 12 (Y): N 122.192 122.192 121.515 0.677 RESID 12 (Y): HA 5.310 5.310 4.822 0.488 RESID 12 (Y): CA 56.384 56.384 59.867 -3.483 RESID 12 (Y): CB 41.083 41.083 39.247 1.836 RESID 12 (Y): H 8.449 8.449 7.747 0.702 RESID 13 (F): N 119.921 119.921 117.369 2.552 RESID 13 (F): HA 5.214 5.214 5.023 0.191 RESID 13 (F): CA 54.578 54.578 54.074 0.504 RESID 13 (F): CB 41.184 41.184 40.892 0.292 RESID 13 (F): H 9.541 9.541 8.406 1.135 RESID 14 (P): HA 5.064 5.064 4.608 0.456 RESID 14 (P): CA 62.163 62.163 62.096 0.067 RESID 14 (P): CB 32.885 32.885 32.048 0.837 RESID 15 (C): N 119.902 119.902 121.243 -1.341 RESID 15 (C): HA 4.827 4.827 3.796 1.031 RESID 15 (C): CA 55.136 55.136 61.050 -5.913 RESID 15 (C): CB 38.087 38.087 28.054 10.033 RESID 15 (C): H 8.183 8.183 8.312 -0.129 RESID 16 (G): N 112.243 112.243 108.468 3.775 RESID 16 (G): CA 47.158 47.158 47.489 -0.331 RESID 16 (G): H 8.055 8.055 8.691 -0.636 RESID 17 (N): N 123.356 123.356 115.554 7.802 RESID 17 (N): HA 4.585 4.585 4.769 -0.184 RESID 17 (N): CA 53.554 53.554 53.191 0.363 RESID 17 (N): CB 38.014 38.014 39.258 -1.244 RESID 17 (N): H 8.674 8.674 8.191 0.483 RESID 18 (L): N 119.935 119.935 120.706 -0.771 RESID 18 (L): HA 4.493 4.493 4.694 -0.201 RESID 18 (L): CA 54.336 54.336 54.728 -0.393 RESID 18 (L): CB 43.055 43.055 43.282 -0.227 RESID 18 (L): H 7.693 7.693 7.695 -0.002 RESID 19 (T): N 113.712 113.712 113.120 0.592 RESID 19 (T): HA 4.074 4.074 4.296 -0.222 RESID 19 (T): CA 61.657 61.657 61.503 0.154 RESID 19 (T): CB 68.103 68.103 68.410 -0.307 RESID 19 (T): H 8.202 8.202 8.174 0.028 RESID 20 (K): N 123.274 123.274 121.806 1.468 RESID 20 (K): HA 4.259 4.259 4.372 -0.113 RESID 20 (K): CA 56.532 56.532 55.534 0.998 RESID 20 (K): CB 34.993 34.993 33.885 1.108 RESID 20 (K): H 7.480 7.480 7.567 -0.087 RESID 21 (C): N 123.003 123.003 121.464 1.539 RESID 21 (C): HA 5.326 5.326 5.108 0.218 RESID 21 (C): CA 54.861 54.861 58.552 -3.691 RESID 21 (C): CB 45.734 45.734 27.872 17.862 RESID 21 (C): H 8.489 8.489 8.655 -0.166 RESID 22 (L): N 122.788 122.788 127.671 -4.883 RESID 22 (L): HA 4.898 4.898 4.767 0.131 RESID 22 (L): CA 51.452 51.452 52.895 -1.443 RESID 22 (L): CB 45.053 45.053 43.850 1.203 RESID 22 (L): H 8.853 8.853 8.523 0.330 RESID 23 (P): HA 3.599 3.599 2.686 0.913 RESID 23 (P): CA 62.649 62.649 61.781 0.869 RESID 23 (P): CB 31.974 31.974 32.120 -0.146 RESID 24 (R): N 121.052 121.052 118.960 2.092 RESID 24 (R): HA 4.047 4.047 4.212 -0.165 RESID 24 (R): CA 59.718 59.718 58.606 1.112 RESID 24 (R): CB 29.989 29.989 28.970 1.019 RESID 24 (R): H 8.029 8.029 8.403 -0.374 RESID 25 (A): N 121.473 121.473 121.124 0.349 RESID 25 (A): HA 4.107 4.107 4.287 -0.180 RESID 25 (A): CA 54.816 54.816 53.558 1.258 RESID 25 (A): H 8.513 8.513 8.262 0.251 RESID 26 (F): N 112.036 112.036 115.067 -3.031 RESID 26 (F): HA 4.940 4.940 4.179 0.761 RESID 26 (F): CA 56.391 56.391 57.728 -1.337 RESID 26 (F): CB 37.612 37.612 38.437 -0.825 RESID 26 (F): H 7.973 7.973 7.417 0.556 RESID 27 (H): N 125.821 125.821 120.458 5.363 RESID 27 (H): HA 4.719 4.719 3.523 1.196 RESID 27 (H): CB 28.429 28.429 28.403 0.026 RESID 27 (H): H 8.535 8.535 7.213 1.322 RESID 28 (C): N 125.400 125.400 125.128 0.272 RESID 28 (C): HA 4.683 4.683 4.022 0.661 RESID 28 (C): CA 56.365 56.365 59.890 -3.525 RESID 28 (C): CB 36.346 36.346 25.369 10.977 RESID 28 (C): H 8.840 8.840 8.230 0.610 RESID 29 (D): N 120.999 120.999 124.371 -3.372 RESID 29 (D): HA 4.806 4.806 4.564 0.242 RESID 29 (D): CA 52.838 52.838 54.497 -1.659 RESID 29 (D): CB 41.416 41.416 42.486 -1.070 RESID 29 (D): H 9.539 9.539 8.504 1.035 RESID 30 (G): N 110.119 110.119 107.692 2.427 RESID 30 (G): CA 45.588 45.588 44.930 0.658 RESID 30 (G): H 9.267 9.267 8.534 0.733 RESID 31 (K): N 115.357 115.357 120.049 -4.692 RESID 31 (K): HA 4.756 4.756 4.602 0.154 RESID 31 (K): CB 35.004 35.004 34.519 0.485 RESID 31 (K): H 7.306 7.306 7.768 -0.462 RESID 32 (D): N 125.726 125.726 118.834 6.892 RESID 32 (D): HA 4.684 4.684 4.727 -0.043 RESID 32 (D): CA 53.708 53.708 54.863 -1.155 RESID 32 (D): CB 39.743 39.743 41.184 -1.441 RESID 32 (D): H 9.038 9.038 8.374 0.664 RESID 33 (D): N 128.314 128.314 121.756 6.558 RESID 33 (D): HA 4.629 4.629 4.765 -0.136 RESID 33 (D): CA 55.622 55.622 55.775 -0.153 RESID 33 (D): CB 44.786 44.786 42.225 2.561 RESID 33 (D): H 10.711 10.711 8.810 1.901 RESID 34 (C): N 119.401 119.401 118.183 1.218 RESID 34 (C): HA 4.369 4.369 4.456 -0.087 RESID 34 (C): CA 58.015 58.015 60.136 -2.121 RESID 34 (C): CB 41.263 41.263 28.946 12.317 RESID 34 (C): H 8.882 8.882 8.596 0.286 RESID 35 (G): N 111.158 111.158 108.326 2.832 RESID 35 (G): CA 45.053 45.053 45.322 -0.269 RESID 35 (G): H 9.647 9.647 8.716 0.931 RESID 36 (N): N 116.001 116.001 120.954 -4.953 RESID 36 (N): HA 4.884 4.884 4.731 0.153 RESID 36 (N): CA 51.306 51.306 52.761 -1.456 RESID 36 (N): CB 39.160 39.160 39.207 -0.047 RESID 36 (N): H 7.280 7.280 8.032 -0.752 RESID 37 (G): N 110.006 110.006 106.519 3.487 RESID 37 (G): CA 45.682 45.682 44.840 0.842 RESID 37 (G): H 9.215 9.215 8.241 0.974 RESID 38 (A): N 122.734 122.734 123.088 -0.354 RESID 38 (A): HA 4.101 4.101 4.369 -0.268 RESID 38 (A): CA 55.880 55.880 53.942 1.938 RESID 38 (A): CB 19.138 19.138 19.543 -0.404 RESID 38 (A): H 7.953 7.953 8.614 -0.661 RESID 39 (D): N 110.255 110.255 119.065 -8.810 RESID 39 (D): HA 4.483 4.483 4.725 -0.242 RESID 39 (D): CA 54.468 54.468 57.112 -2.644 RESID 39 (D): CB 39.769 39.769 40.199 -0.430 RESID 39 (D): H 10.386 10.386 8.870 1.516 RESID 40 (E): N 117.907 117.907 117.924 -0.017 RESID 40 (E): HA 4.662 4.662 4.102 0.560 RESID 40 (E): CA 54.354 54.354 58.295 -3.941 RESID 40 (E): CB 30.233 30.233 29.380 0.854 RESID 40 (E): H 7.679 7.679 8.704 -1.025 RESID 41 (E): N 120.082 120.082 118.359 1.723 RESID 41 (E): HA 4.342 4.342 4.362 -0.020 RESID 41 (E): CA 55.849 55.849 56.256 -0.407 RESID 41 (E): CB 31.532 31.532 30.448 1.084 RESID 41 (E): H 6.964 6.964 7.904 -0.940 RESID 42 (N): N 117.487 117.487 114.543 2.944 RESID 42 (N): HA 4.497 4.497 4.440 0.057 RESID 42 (N): CB 37.147 37.147 37.127 0.020 RESID 42 (N): H 9.008 9.008 8.863 0.145 RESID 43 (C): N 117.347 117.347 114.537 2.810 RESID 43 (C): HA 4.602 4.602 4.648 -0.046 RESID 43 (C): CA 55.003 55.003 58.448 -3.445 RESID 43 (C): CB 39.436 39.436 27.548 11.888 RESID 43 (C): H 8.294 8.294 8.290 0.004 N HA C CA CB H RESID 3 (M): -0.983 -0.454 ----- 0.361 ----- -0.138 RESID 4 (I): 1.824 -0.451 ----- -0.028 -2.354 -0.677 RESID 5 (T): 1.322 -0.221 ----- 0.334 -0.249 0.253 RESID 6 (P): ----- -0.216 ----- 0.260 0.106 ----- RESID 7 (S): -1.342 -0.020 ----- 0.120 ----- -0.446 RESID 8 (C): 1.132 -0.078 ----- -5.296 10.943 0.221 RESID 9 (Q): 1.292 -0.366 ----- 0.161 -0.644 0.424 RESID 10 (K): 1.218 0.161 ----- 1.623 0.797 -0.607 RESID 11 (G): 9.499 ----- ----- 0.302 ----- 0.593 RESID 12 (Y): 0.677 0.488 ----- -3.483 1.836 0.702 RESID 13 (F): 2.552 0.191 ----- 0.504 0.292 1.135 RESID 14 (P): ----- 0.456 ----- 0.067 0.837 ----- RESID 15 (C): -1.341 1.031 ----- -5.913 10.033 -0.129 RESID 16 (G): 3.775 ----- ----- -0.331 ----- -0.636 RESID 17 (N): 7.802 -0.184 ----- 0.363 -1.244 0.483 RESID 18 (L): -0.771 -0.201 ----- -0.393 -0.227 -0.002 RESID 19 (T): 0.592 -0.222 ----- 0.154 -0.307 0.028 RESID 20 (K): 1.468 -0.113 ----- 0.998 1.108 -0.087 RESID 21 (C): 1.539 0.218 ----- -3.691 17.862 -0.166 RESID 22 (L): -4.883 0.131 ----- -1.443 1.203 0.330 RESID 23 (P): ----- 0.913 ----- 0.869 -0.146 ----- RESID 24 (R): 2.092 -0.165 ----- 1.112 1.019 -0.374 RESID 25 (A): 0.349 -0.180 ----- 1.258 ----- 0.251 RESID 26 (F): -3.031 0.761 ----- -1.337 -0.825 0.556 RESID 27 (H): 5.363 1.196 ----- ----- 0.026 1.322 RESID 28 (C): 0.272 0.661 ----- -3.525 10.977 0.610 RESID 29 (D): -3.372 0.242 ----- -1.659 -1.070 1.035 RESID 30 (G): 2.427 ----- ----- 0.658 ----- 0.733 RESID 31 (K): -4.692 0.154 ----- ----- 0.485 -0.462 RESID 32 (D): 6.892 -0.043 ----- -1.155 -1.441 0.664 RESID 33 (D): 6.558 -0.136 ----- -0.153 2.561 1.901 RESID 34 (C): 1.218 -0.087 ----- -2.121 12.317 0.286 RESID 35 (G): 2.832 ----- ----- -0.269 ----- 0.931 RESID 36 (N): -4.953 0.153 ----- -1.456 -0.047 -0.752 RESID 37 (G): 3.487 ----- ----- 0.842 ----- 0.974 RESID 38 (A): -0.354 -0.268 ----- 1.938 -0.404 -0.661 RESID 39 (D): -8.810 -0.242 ----- -2.644 -0.430 1.516 RESID 40 (E): -0.017 0.560 ----- -3.941 0.854 -1.025 RESID 41 (E): 1.723 -0.020 ----- -0.407 1.084 -0.940 RESID 42 (N): 2.944 0.057 ----- ----- 0.020 0.145 RESID 43 (C): 2.810 -0.046 ----- -3.445 11.888 0.004 DATA CS_STAT_INFO N RMS: 3.740 ppm Count: 38 Average Difference: -1.029 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 47 Average Difference: -0.112 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.050 ppm Count: 39 Average Difference: 0.801 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 5.375 ppm Count: 34 Average Difference: -2.267 +/- 4.947 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 38 Average Difference: -0.210 +/- 0.702 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.577 -0.127 RESID 2 (S): CA 58.088 58.088 58.352 -0.264 RESID 2 (S): CB 64.021 64.021 64.142 -0.121 RESID 3 (M): N 122.320 122.320 125.257 -2.937 RESID 3 (M): HA 4.500 4.500 4.787 -0.287 RESID 3 (M): CA 55.524 55.524 55.357 0.167 RESID 3 (M): H 8.398 8.398 8.609 -0.211 RESID 4 (I): N 122.503 122.503 121.538 0.965 RESID 4 (I): HA 4.205 4.205 4.825 -0.620 RESID 4 (I): CA 60.941 60.941 60.143 0.798 RESID 4 (I): CB 38.817 38.817 40.383 -1.566 RESID 4 (I): H 8.162 8.162 8.162 0.000 RESID 5 (T): N 121.702 121.702 113.715 7.987 RESID 5 (T): HA 4.582 4.582 4.750 -0.168 RESID 5 (T): CA 59.724 59.724 59.601 0.123 RESID 5 (T): CB 69.776 69.776 69.107 0.669 RESID 5 (T): H 8.278 8.278 8.012 0.266 RESID 6 (P): HA 4.415 4.415 4.543 -0.128 RESID 6 (P): CA 63.232 63.232 62.661 0.570 RESID 6 (P): CB 32.443 32.443 32.370 0.073 RESID 7 (S): N 116.292 116.292 117.832 -1.540 RESID 7 (S): HA 4.467 4.467 4.572 -0.105 RESID 7 (S): CA 58.535 58.535 57.545 0.990 RESID 7 (S): H 8.337 8.337 8.527 -0.190 RESID 8 (C): N 119.603 119.603 119.906 -0.303 RESID 8 (C): HA 4.791 4.791 4.767 0.024 RESID 8 (C): CA 52.736 52.736 58.813 -6.077 RESID 8 (C): CB 40.977 40.977 29.234 11.743 RESID 8 (C): H 8.381 8.381 7.758 0.623 RESID 9 (Q): N 121.666 121.666 121.250 0.416 RESID 9 (Q): HA 4.189 4.189 4.553 -0.364 RESID 9 (Q): CA 55.411 55.411 55.194 0.217 RESID 9 (Q): CB 29.646 29.646 31.914 -2.268 RESID 9 (Q): H 8.849 8.849 8.533 0.317 RESID 10 (K): N 121.116 121.116 117.825 3.291 RESID 10 (K): HA 4.147 4.147 4.063 0.084 RESID 10 (K): CA 58.495 58.495 56.900 1.595 RESID 10 (K): CB 32.243 32.243 32.041 0.202 RESID 10 (K): H 8.404 8.404 8.502 -0.098 RESID 11 (G): N 112.504 112.504 104.991 7.513 RESID 11 (G): CA 45.286 45.286 45.744 -0.458 RESID 11 (G): H 9.046 9.046 8.553 0.493 RESID 12 (Y): N 122.192 122.192 119.493 2.699 RESID 12 (Y): HA 5.310 5.310 4.675 0.635 RESID 12 (Y): CA 56.384 56.384 59.569 -3.185 RESID 12 (Y): CB 41.083 41.083 39.237 1.846 RESID 12 (Y): H 8.449 8.449 7.689 0.760 RESID 13 (F): N 119.921 119.921 117.456 2.465 RESID 13 (F): HA 5.214 5.214 5.023 0.191 RESID 13 (F): CA 54.578 54.578 53.966 0.612 RESID 13 (F): CB 41.184 41.184 40.984 0.200 RESID 13 (F): H 9.541 9.541 8.386 1.155 RESID 14 (P): HA 5.064 5.064 4.524 0.540 RESID 14 (P): CA 62.163 62.163 62.134 0.029 RESID 14 (P): CB 32.885 32.885 31.991 0.894 RESID 15 (C): N 119.902 119.902 121.555 -1.653 RESID 15 (C): HA 4.827 4.827 3.806 1.021 RESID 15 (C): CA 55.136 55.136 61.065 -5.929 RESID 15 (C): CB 38.087 38.087 28.113 9.974 RESID 15 (C): H 8.183 8.183 8.332 -0.149 RESID 16 (G): N 112.243 112.243 108.481 3.762 RESID 16 (G): CA 47.158 47.158 47.459 -0.301 RESID 16 (G): H 8.055 8.055 8.724 -0.669 RESID 17 (N): N 123.356 123.356 115.516 7.840 RESID 17 (N): HA 4.585 4.585 4.773 -0.188 RESID 17 (N): CA 53.554 53.554 53.166 0.388 RESID 17 (N): CB 38.014 38.014 39.409 -1.395 RESID 17 (N): H 8.674 8.674 8.220 0.454 RESID 18 (L): N 119.935 119.935 120.505 -0.570 RESID 18 (L): HA 4.493 4.493 4.568 -0.075 RESID 18 (L): CA 54.336 54.336 54.400 -0.064 RESID 18 (L): CB 43.055 43.055 42.974 0.082 RESID 18 (L): H 7.693 7.693 7.721 -0.028 RESID 19 (T): N 113.712 113.712 113.946 -0.234 RESID 19 (T): HA 4.074 4.074 4.377 -0.303 RESID 19 (T): CA 61.657 61.657 62.024 -0.367 RESID 19 (T): CB 68.103 68.103 68.477 -0.374 RESID 19 (T): H 8.202 8.202 8.211 -0.009 RESID 20 (K): N 123.274 123.274 121.466 1.808 RESID 20 (K): HA 4.259 4.259 4.403 -0.144 RESID 20 (K): CA 56.532 56.532 55.431 1.101 RESID 20 (K): CB 34.993 34.993 34.102 0.891 RESID 20 (K): H 7.480 7.480 7.572 -0.092 RESID 21 (C): N 123.003 123.003 121.963 1.040 RESID 21 (C): HA 5.326 5.326 5.236 0.090 RESID 21 (C): CA 54.861 54.861 57.922 -3.061 RESID 21 (C): CB 45.734 45.734 28.245 17.489 RESID 21 (C): H 8.489 8.489 8.620 -0.131 RESID 22 (L): N 122.788 122.788 126.979 -4.191 RESID 22 (L): HA 4.898 4.898 4.824 0.073 RESID 22 (L): CA 51.452 51.452 52.491 -1.039 RESID 22 (L): CB 45.053 45.053 43.326 1.727 RESID 22 (L): H 8.853 8.853 8.393 0.460 RESID 23 (P): HA 3.599 3.599 2.597 1.002 RESID 23 (P): CA 62.649 62.649 61.646 1.003 RESID 23 (P): CB 31.974 31.974 32.148 -0.174 RESID 24 (R): N 121.052 121.052 118.484 2.568 RESID 24 (R): HA 4.047 4.047 4.230 -0.183 RESID 24 (R): CA 59.718 59.718 58.589 1.129 RESID 24 (R): CB 29.989 29.989 29.045 0.944 RESID 24 (R): H 8.029 8.029 8.388 -0.359 RESID 25 (A): N 121.473 121.473 121.164 0.309 RESID 25 (A): HA 4.107 4.107 4.283 -0.176 RESID 25 (A): CA 54.816 54.816 53.613 1.203 RESID 25 (A): H 8.513 8.513 8.248 0.265 RESID 26 (F): N 112.036 112.036 114.095 -2.059 RESID 26 (F): HA 4.940 4.940 4.410 0.530 RESID 26 (F): CA 56.391 56.391 57.540 -1.149 RESID 26 (F): CB 37.612 37.612 38.312 -0.700 RESID 26 (F): H 7.973 7.973 7.443 0.530 RESID 27 (H): N 125.821 125.821 121.185 4.636 RESID 27 (H): HA 4.719 4.719 3.515 1.204 RESID 27 (H): CB 28.429 28.429 28.412 0.017 RESID 27 (H): H 8.535 8.535 7.246 1.289 RESID 28 (C): N 125.400 125.400 124.665 0.735 RESID 28 (C): HA 4.683 4.683 4.061 0.622 RESID 28 (C): CA 56.365 56.365 59.518 -3.153 RESID 28 (C): CB 36.346 36.346 25.868 10.478 RESID 28 (C): H 8.840 8.840 8.415 0.425 RESID 29 (D): N 120.999 120.999 123.770 -2.771 RESID 29 (D): HA 4.806 4.806 4.655 0.151 RESID 29 (D): CA 52.838 52.838 54.402 -1.564 RESID 29 (D): CB 41.416 41.416 41.785 -0.369 RESID 29 (D): H 9.539 9.539 8.531 1.008 RESID 30 (G): N 110.119 110.119 107.397 2.722 RESID 30 (G): CA 45.588 45.588 45.143 0.445 RESID 30 (G): H 9.267 9.267 8.508 0.759 RESID 31 (K): N 115.357 115.357 119.443 -4.086 RESID 31 (K): HA 4.756 4.756 4.624 0.132 RESID 31 (K): CB 35.004 35.004 34.463 0.541 RESID 31 (K): H 7.306 7.306 7.679 -0.373 RESID 32 (D): N 125.726 125.726 119.889 5.837 RESID 32 (D): HA 4.684 4.684 4.739 -0.055 RESID 32 (D): CA 53.708 53.708 54.812 -1.104 RESID 32 (D): CB 39.743 39.743 41.059 -1.316 RESID 32 (D): H 9.038 9.038 8.492 0.546 RESID 33 (D): N 128.314 128.314 124.091 4.223 RESID 33 (D): HA 4.629 4.629 4.798 -0.169 RESID 33 (D): CA 55.622 55.622 55.025 0.597 RESID 33 (D): CB 44.786 44.786 41.806 2.980 RESID 33 (D): H 10.711 10.711 8.903 1.808 RESID 34 (C): N 119.401 119.401 118.017 1.384 RESID 34 (C): HA 4.369 4.369 4.435 -0.066 RESID 34 (C): CA 58.015 58.015 60.132 -2.117 RESID 34 (C): CB 41.263 41.263 28.876 12.387 RESID 34 (C): H 8.882 8.882 8.604 0.278 RESID 35 (G): N 111.158 111.158 108.241 2.917 RESID 35 (G): CA 45.053 45.053 45.327 -0.274 RESID 35 (G): H 9.647 9.647 8.746 0.901 RESID 36 (N): N 116.001 116.001 120.570 -4.569 RESID 36 (N): HA 4.884 4.884 4.754 0.130 RESID 36 (N): CA 51.306 51.306 52.763 -1.457 RESID 36 (N): CB 39.160 39.160 39.389 -0.230 RESID 36 (N): H 7.280 7.280 7.961 -0.681 RESID 37 (G): N 110.006 110.006 106.238 3.768 RESID 37 (G): CA 45.682 45.682 45.000 0.682 RESID 37 (G): H 9.215 9.215 8.114 1.101 RESID 38 (A): N 122.734 122.734 122.945 -0.211 RESID 38 (A): HA 4.101 4.101 4.441 -0.340 RESID 38 (A): CA 55.880 55.880 53.037 2.843 RESID 38 (A): CB 19.138 19.138 19.769 -0.631 RESID 38 (A): H 7.953 7.953 8.170 -0.217 RESID 39 (D): N 110.255 110.255 119.137 -8.882 RESID 39 (D): HA 4.483 4.483 4.809 -0.326 RESID 39 (D): CA 54.468 54.468 56.418 -1.950 RESID 39 (D): CB 39.769 39.769 40.542 -0.773 RESID 39 (D): H 10.386 10.386 8.815 1.571 RESID 40 (E): N 117.907 117.907 117.495 0.412 RESID 40 (E): HA 4.662 4.662 4.119 0.543 RESID 40 (E): CA 54.354 54.354 58.364 -4.010 RESID 40 (E): CB 30.233 30.233 29.397 0.836 RESID 40 (E): H 7.679 7.679 8.687 -1.008 RESID 41 (E): N 120.082 120.082 118.435 1.647 RESID 41 (E): HA 4.342 4.342 4.263 0.079 RESID 41 (E): CA 55.849 55.849 56.163 -0.314 RESID 41 (E): CB 31.532 31.532 30.004 1.528 RESID 41 (E): H 6.964 6.964 7.486 -0.522 RESID 42 (N): N 117.487 117.487 114.056 3.431 RESID 42 (N): HA 4.497 4.497 4.427 0.070 RESID 42 (N): CB 37.147 37.147 37.036 0.111 RESID 42 (N): H 9.008 9.008 8.822 0.186 RESID 43 (C): N 117.347 117.347 115.334 2.013 RESID 43 (C): HA 4.602 4.602 4.645 -0.043 RESID 43 (C): CA 55.003 55.003 58.993 -3.990 RESID 43 (C): CB 39.436 39.436 28.396 11.040 RESID 43 (C): H 8.294 8.294 8.150 0.144 N HA C CA CB H RESID 3 (M): -2.937 -0.287 ----- 0.167 ----- -0.211 RESID 4 (I): 0.965 -0.620 ----- 0.798 -1.566 0.000 RESID 5 (T): 7.987 -0.168 ----- 0.123 0.669 0.266 RESID 6 (P): ----- -0.128 ----- 0.570 0.073 ----- RESID 7 (S): -1.540 -0.105 ----- 0.990 ----- -0.190 RESID 8 (C): -0.303 0.024 ----- -6.077 11.743 0.623 RESID 9 (Q): 0.416 -0.364 ----- 0.217 -2.268 0.317 RESID 10 (K): 3.291 0.084 ----- 1.595 0.202 -0.098 RESID 11 (G): 7.513 ----- ----- -0.458 ----- 0.493 RESID 12 (Y): 2.699 0.635 ----- -3.185 1.846 0.760 RESID 13 (F): 2.465 0.191 ----- 0.612 0.200 1.155 RESID 14 (P): ----- 0.540 ----- 0.029 0.894 ----- RESID 15 (C): -1.653 1.021 ----- -5.929 9.974 -0.149 RESID 16 (G): 3.762 ----- ----- -0.301 ----- -0.669 RESID 17 (N): 7.840 -0.188 ----- 0.388 -1.395 0.454 RESID 18 (L): -0.570 -0.075 ----- -0.064 0.082 -0.028 RESID 19 (T): -0.234 -0.303 ----- -0.367 -0.374 -0.009 RESID 20 (K): 1.808 -0.144 ----- 1.101 0.891 -0.092 RESID 21 (C): 1.040 0.090 ----- -3.061 17.489 -0.131 RESID 22 (L): -4.191 0.073 ----- -1.039 1.727 0.460 RESID 23 (P): ----- 1.002 ----- 1.003 -0.174 ----- RESID 24 (R): 2.568 -0.183 ----- 1.129 0.944 -0.359 RESID 25 (A): 0.309 -0.176 ----- 1.203 ----- 0.265 RESID 26 (F): -2.059 0.530 ----- -1.149 -0.700 0.530 RESID 27 (H): 4.636 1.204 ----- ----- 0.017 1.289 RESID 28 (C): 0.735 0.622 ----- -3.153 10.478 0.425 RESID 29 (D): -2.771 0.151 ----- -1.564 -0.369 1.008 RESID 30 (G): 2.722 ----- ----- 0.445 ----- 0.759 RESID 31 (K): -4.086 0.132 ----- ----- 0.541 -0.373 RESID 32 (D): 5.837 -0.055 ----- -1.104 -1.316 0.546 RESID 33 (D): 4.223 -0.169 ----- 0.597 2.980 1.808 RESID 34 (C): 1.384 -0.066 ----- -2.117 12.387 0.278 RESID 35 (G): 2.917 ----- ----- -0.274 ----- 0.901 RESID 36 (N): -4.569 0.130 ----- -1.457 -0.230 -0.681 RESID 37 (G): 3.768 ----- ----- 0.682 ----- 1.101 RESID 38 (A): -0.211 -0.340 ----- 2.843 -0.631 -0.217 RESID 39 (D): -8.882 -0.326 ----- -1.950 -0.773 1.571 RESID 40 (E): 0.412 0.543 ----- -4.010 0.836 -1.008 RESID 41 (E): 1.647 0.079 ----- -0.314 1.528 -0.522 RESID 42 (N): 3.431 0.070 ----- ----- 0.111 0.186 RESID 43 (C): 2.013 -0.043 ----- -3.990 11.040 0.144 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 38 Average Difference: -1.115 +/- 3.563 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 47 Average Difference: -0.103 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.087 ppm Count: 39 Average Difference: 0.701 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 5.322 ppm Count: 34 Average Difference: -2.257 +/- 4.893 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 38 Average Difference: -0.279 +/- 0.633 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.784 -0.334 RESID 2 (S): CA 58.088 58.088 57.844 0.244 RESID 2 (S): CB 64.021 64.021 64.091 -0.070 RESID 3 (M): N 122.320 122.320 121.282 1.038 RESID 3 (M): HA 4.500 4.500 4.903 -0.403 RESID 3 (M): CA 55.524 55.524 54.936 0.588 RESID 3 (M): H 8.398 8.398 8.370 0.028 RESID 4 (I): N 122.503 122.503 124.351 -1.848 RESID 4 (I): HA 4.205 4.205 4.437 -0.232 RESID 4 (I): CA 60.941 60.941 60.919 0.022 RESID 4 (I): CB 38.817 38.817 39.854 -1.037 RESID 4 (I): H 8.162 8.162 8.489 -0.327 RESID 5 (T): N 121.702 121.702 120.274 1.428 RESID 5 (T): HA 4.582 4.582 4.216 0.366 RESID 5 (T): CA 59.724 59.724 61.931 -2.207 RESID 5 (T): CB 69.776 69.776 68.013 1.763 RESID 5 (T): H 8.278 8.278 8.490 -0.212 RESID 6 (P): HA 4.415 4.415 4.652 -0.237 RESID 6 (P): CA 63.232 63.232 62.904 0.328 RESID 6 (P): CB 32.443 32.443 32.354 0.089 RESID 7 (S): N 116.292 116.292 115.257 1.035 RESID 7 (S): HA 4.467 4.467 4.698 -0.231 RESID 7 (S): CA 58.535 58.535 58.458 0.077 RESID 7 (S): H 8.337 8.337 8.418 -0.081 RESID 8 (C): N 119.603 119.603 118.879 0.724 RESID 8 (C): HA 4.791 4.791 4.686 0.105 RESID 8 (C): CA 52.736 52.736 58.330 -5.593 RESID 8 (C): CB 40.977 40.977 29.550 11.427 RESID 8 (C): H 8.381 8.381 7.617 0.764 RESID 9 (Q): N 121.666 121.666 121.189 0.477 RESID 9 (Q): HA 4.189 4.189 4.585 -0.396 RESID 9 (Q): CA 55.411 55.411 55.169 0.242 RESID 9 (Q): CB 29.646 29.646 30.833 -1.187 RESID 9 (Q): H 8.849 8.849 8.477 0.372 RESID 10 (K): N 121.116 121.116 118.422 2.694 RESID 10 (K): HA 4.147 4.147 4.046 0.101 RESID 10 (K): CA 58.495 58.495 56.520 1.976 RESID 10 (K): CB 32.243 32.243 32.399 -0.156 RESID 10 (K): H 8.404 8.404 8.470 -0.066 RESID 11 (G): N 112.504 112.504 104.854 7.650 RESID 11 (G): CA 45.286 45.286 45.999 -0.713 RESID 11 (G): H 9.046 9.046 8.480 0.566 RESID 12 (Y): N 122.192 122.192 119.134 3.058 RESID 12 (Y): HA 5.310 5.310 4.666 0.644 RESID 12 (Y): CA 56.384 56.384 59.493 -3.109 RESID 12 (Y): CB 41.083 41.083 39.237 1.846 RESID 12 (Y): H 8.449 8.449 7.705 0.744 RESID 13 (F): N 119.921 119.921 117.309 2.612 RESID 13 (F): HA 5.214 5.214 5.024 0.190 RESID 13 (F): CA 54.578 54.578 53.981 0.597 RESID 13 (F): CB 41.184 41.184 40.906 0.278 RESID 13 (F): H 9.541 9.541 8.405 1.136 RESID 14 (P): HA 5.064 5.064 4.342 0.722 RESID 14 (P): CA 62.163 62.163 62.063 0.100 RESID 14 (P): CB 32.885 32.885 31.805 1.080 RESID 15 (C): N 119.902 119.902 124.644 -4.742 RESID 15 (C): HA 4.827 4.827 4.066 0.761 RESID 15 (C): CA 55.136 55.136 58.264 -3.128 RESID 15 (C): CB 38.087 38.087 25.012 13.075 RESID 15 (C): H 8.183 8.183 8.270 -0.087 RESID 16 (G): N 112.243 112.243 118.845 -6.602 RESID 16 (G): CA 47.158 47.158 47.311 -0.153 RESID 16 (G): H 8.055 8.055 8.351 -0.296 RESID 17 (N): N 123.356 123.356 121.816 1.540 RESID 17 (N): HA 4.585 4.585 4.940 -0.355 RESID 17 (N): CA 53.554 53.554 52.966 0.588 RESID 17 (N): CB 38.014 38.014 39.574 -1.560 RESID 17 (N): H 8.674 8.674 8.279 0.395 RESID 18 (L): N 119.935 119.935 121.160 -1.225 RESID 18 (L): HA 4.493 4.493 4.233 0.260 RESID 18 (L): CA 54.336 54.336 55.516 -1.180 RESID 18 (L): CB 43.055 43.055 42.567 0.488 RESID 18 (L): H 7.693 7.693 7.760 -0.067 RESID 19 (T): N 113.712 113.712 113.602 0.110 RESID 19 (T): HA 4.074 4.074 4.378 -0.304 RESID 19 (T): CA 61.657 61.657 61.529 0.128 RESID 19 (T): CB 68.103 68.103 68.308 -0.205 RESID 19 (T): H 8.202 8.202 8.135 0.067 RESID 20 (K): N 123.274 123.274 122.742 0.532 RESID 20 (K): HA 4.259 4.259 4.374 -0.115 RESID 20 (K): CA 56.532 56.532 55.632 0.900 RESID 20 (K): CB 34.993 34.993 33.750 1.243 RESID 20 (K): H 7.480 7.480 7.614 -0.134 RESID 21 (C): N 123.003 123.003 123.589 -0.586 RESID 21 (C): HA 5.326 5.326 5.263 0.063 RESID 21 (C): CA 54.861 54.861 57.823 -2.962 RESID 21 (C): CB 45.734 45.734 27.782 17.952 RESID 21 (C): H 8.489 8.489 8.677 -0.188 RESID 22 (L): N 122.788 122.788 129.259 -6.471 RESID 22 (L): HA 4.898 4.898 4.867 0.031 RESID 22 (L): CA 51.452 51.452 52.364 -0.911 RESID 22 (L): CB 45.053 45.053 43.727 1.326 RESID 22 (L): H 8.853 8.853 8.433 0.420 RESID 23 (P): HA 3.599 3.599 2.537 1.062 RESID 23 (P): CA 62.649 62.649 61.616 1.033 RESID 23 (P): CB 31.974 31.974 32.139 -0.165 RESID 24 (R): N 121.052 121.052 118.391 2.661 RESID 24 (R): HA 4.047 4.047 4.214 -0.167 RESID 24 (R): CA 59.718 59.718 58.595 1.123 RESID 24 (R): CB 29.989 29.989 29.035 0.954 RESID 24 (R): H 8.029 8.029 8.382 -0.353 RESID 25 (A): N 121.473 121.473 121.245 0.228 RESID 25 (A): HA 4.107 4.107 4.288 -0.181 RESID 25 (A): CA 54.816 54.816 53.671 1.145 RESID 25 (A): H 8.513 8.513 8.268 0.245 RESID 26 (F): N 112.036 112.036 114.970 -2.934 RESID 26 (F): HA 4.940 4.940 4.199 0.741 RESID 26 (F): CA 56.391 56.391 57.321 -0.930 RESID 26 (F): CB 37.612 37.612 38.396 -0.784 RESID 26 (F): H 7.973 7.973 7.432 0.541 RESID 27 (H): N 125.821 125.821 121.293 4.528 RESID 27 (H): HA 4.719 4.719 3.544 1.175 RESID 27 (H): CB 28.429 28.429 28.248 0.181 RESID 27 (H): H 8.535 8.535 7.339 1.196 RESID 28 (C): N 125.400 125.400 124.832 0.568 RESID 28 (C): HA 4.683 4.683 3.997 0.686 RESID 28 (C): CA 56.365 56.365 59.767 -3.402 RESID 28 (C): CB 36.346 36.346 25.461 10.885 RESID 28 (C): H 8.840 8.840 8.246 0.594 RESID 29 (D): N 120.999 120.999 123.189 -2.190 RESID 29 (D): HA 4.806 4.806 4.560 0.246 RESID 29 (D): CA 52.838 52.838 54.299 -1.461 RESID 29 (D): CB 41.416 41.416 41.597 -0.181 RESID 29 (D): H 9.539 9.539 8.626 0.913 RESID 30 (G): N 110.119 110.119 107.416 2.703 RESID 30 (G): CA 45.588 45.588 44.812 0.776 RESID 30 (G): H 9.267 9.267 8.565 0.702 RESID 31 (K): N 115.357 115.357 119.983 -4.626 RESID 31 (K): HA 4.756 4.756 4.550 0.206 RESID 31 (K): CB 35.004 35.004 34.967 0.037 RESID 31 (K): H 7.306 7.306 7.688 -0.382 RESID 32 (D): N 125.726 125.726 118.949 6.777 RESID 32 (D): HA 4.684 4.684 4.832 -0.148 RESID 32 (D): CA 53.708 53.708 54.025 -0.317 RESID 32 (D): CB 39.743 39.743 41.185 -1.442 RESID 32 (D): H 9.038 9.038 8.334 0.704 RESID 33 (D): N 128.314 128.314 121.931 6.383 RESID 33 (D): HA 4.629 4.629 4.767 -0.138 RESID 33 (D): CA 55.622 55.622 54.890 0.732 RESID 33 (D): CB 44.786 44.786 42.071 2.715 RESID 33 (D): H 10.711 10.711 9.020 1.691 RESID 34 (C): N 119.401 119.401 117.769 1.632 RESID 34 (C): HA 4.369 4.369 4.346 0.023 RESID 34 (C): CA 58.015 58.015 61.114 -3.099 RESID 34 (C): CB 41.263 41.263 28.456 12.807 RESID 34 (C): H 8.882 8.882 8.211 0.671 RESID 35 (G): N 111.158 111.158 108.033 3.125 RESID 35 (G): CA 45.053 45.053 45.546 -0.493 RESID 35 (G): H 9.647 9.647 8.586 1.061 RESID 36 (N): N 116.001 116.001 119.261 -3.260 RESID 36 (N): HA 4.884 4.884 4.766 0.118 RESID 36 (N): CA 51.306 51.306 53.310 -2.004 RESID 36 (N): CB 39.160 39.160 39.861 -0.701 RESID 36 (N): H 7.280 7.280 8.409 -1.129 RESID 37 (G): N 110.006 110.006 107.307 2.699 RESID 37 (G): CA 45.682 45.682 44.982 0.700 RESID 37 (G): H 9.215 9.215 8.298 0.917 RESID 38 (A): N 122.734 122.734 122.304 0.430 RESID 38 (A): HA 4.101 4.101 4.610 -0.509 RESID 38 (A): CA 55.880 55.880 52.504 3.376 RESID 38 (A): CB 19.138 19.138 20.283 -1.145 RESID 38 (A): H 7.953 7.953 8.168 -0.215 RESID 39 (D): N 110.255 110.255 119.591 -9.336 RESID 39 (D): HA 4.483 4.483 4.783 -0.300 RESID 39 (D): CA 54.468 54.468 56.049 -1.581 RESID 39 (D): CB 39.769 39.769 40.630 -0.861 RESID 39 (D): H 10.386 10.386 8.962 1.424 RESID 40 (E): N 117.907 117.907 118.443 -0.536 RESID 40 (E): HA 4.662 4.662 4.124 0.538 RESID 40 (E): CA 54.354 54.354 58.099 -3.745 RESID 40 (E): CB 30.233 30.233 29.223 1.010 RESID 40 (E): H 7.679 7.679 8.664 -0.985 RESID 41 (E): N 120.082 120.082 118.477 1.605 RESID 41 (E): HA 4.342 4.342 4.200 0.142 RESID 41 (E): CA 55.849 55.849 56.478 -0.630 RESID 41 (E): CB 31.532 31.532 30.250 1.282 RESID 41 (E): H 6.964 6.964 7.622 -0.658 RESID 42 (N): N 117.487 117.487 115.915 1.572 RESID 42 (N): HA 4.497 4.497 4.399 0.098 RESID 42 (N): CB 37.147 37.147 38.138 -0.991 RESID 42 (N): H 9.008 9.008 8.814 0.194 RESID 43 (C): N 117.347 117.347 115.799 1.548 RESID 43 (C): HA 4.602 4.602 4.633 -0.031 RESID 43 (C): CA 55.003 55.003 59.241 -4.238 RESID 43 (C): CB 39.436 39.436 27.774 11.662 RESID 43 (C): H 8.294 8.294 8.207 0.087 N HA C CA CB H RESID 3 (M): 1.038 -0.403 ----- 0.588 ----- 0.028 RESID 4 (I): -1.848 -0.232 ----- 0.022 -1.037 -0.327 RESID 5 (T): 1.428 0.366 ----- -2.207 1.763 -0.212 RESID 6 (P): ----- -0.237 ----- 0.328 0.089 ----- RESID 7 (S): 1.035 -0.231 ----- 0.077 ----- -0.081 RESID 8 (C): 0.724 0.105 ----- -5.593 11.427 0.764 RESID 9 (Q): 0.477 -0.396 ----- 0.242 -1.187 0.372 RESID 10 (K): 2.694 0.101 ----- 1.976 -0.156 -0.066 RESID 11 (G): 7.650 ----- ----- -0.713 ----- 0.566 RESID 12 (Y): 3.058 0.644 ----- -3.109 1.846 0.744 RESID 13 (F): 2.612 0.190 ----- 0.597 0.278 1.136 RESID 14 (P): ----- 0.722 ----- 0.100 1.080 ----- RESID 15 (C): -4.742 0.761 ----- -3.128 13.075 -0.087 RESID 16 (G): -6.602 ----- ----- -0.153 ----- -0.296 RESID 17 (N): 1.540 -0.355 ----- 0.588 -1.560 0.395 RESID 18 (L): -1.225 0.260 ----- -1.180 0.488 -0.067 RESID 19 (T): 0.110 -0.304 ----- 0.128 -0.205 0.067 RESID 20 (K): 0.532 -0.115 ----- 0.900 1.243 -0.134 RESID 21 (C): -0.586 0.063 ----- -2.962 17.952 -0.188 RESID 22 (L): -6.471 0.031 ----- -0.911 1.326 0.420 RESID 23 (P): ----- 1.062 ----- 1.033 -0.165 ----- RESID 24 (R): 2.661 -0.167 ----- 1.123 0.954 -0.353 RESID 25 (A): 0.228 -0.181 ----- 1.145 ----- 0.245 RESID 26 (F): -2.934 0.741 ----- -0.930 -0.784 0.541 RESID 27 (H): 4.528 1.175 ----- ----- 0.181 1.196 RESID 28 (C): 0.568 0.686 ----- -3.402 10.885 0.594 RESID 29 (D): -2.190 0.246 ----- -1.461 -0.181 0.913 RESID 30 (G): 2.703 ----- ----- 0.776 ----- 0.702 RESID 31 (K): -4.626 0.206 ----- ----- 0.037 -0.382 RESID 32 (D): 6.777 -0.148 ----- -0.317 -1.442 0.704 RESID 33 (D): 6.383 -0.138 ----- 0.732 2.715 1.691 RESID 34 (C): 1.632 0.023 ----- -3.099 12.807 0.671 RESID 35 (G): 3.125 ----- ----- -0.493 ----- 1.061 RESID 36 (N): -3.260 0.118 ----- -2.004 -0.701 -1.129 RESID 37 (G): 2.699 ----- ----- 0.700 ----- 0.917 RESID 38 (A): 0.430 -0.509 ----- 3.376 -1.145 -0.215 RESID 39 (D): -9.336 -0.300 ----- -1.581 -0.861 1.424 RESID 40 (E): -0.536 0.538 ----- -3.745 1.010 -0.985 RESID 41 (E): 1.605 0.142 ----- -0.630 1.282 -0.658 RESID 42 (N): 1.572 0.098 ----- ----- -0.991 0.194 RESID 43 (C): 1.548 -0.031 ----- -4.238 11.662 0.087 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 38 Average Difference: -0.395 +/- 3.598 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 47 Average Difference: -0.130 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.982 ppm Count: 39 Average Difference: 0.697 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 5.625 ppm Count: 34 Average Difference: -2.400 +/- 5.164 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 38 Average Difference: -0.270 +/- 0.638 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.386 0.064 RESID 2 (S): CA 58.088 58.088 58.282 -0.194 RESID 2 (S): CB 64.021 64.021 63.592 0.430 RESID 3 (M): N 122.320 122.320 125.036 -2.716 RESID 3 (M): HA 4.500 4.500 4.610 -0.110 RESID 3 (M): CA 55.524 55.524 54.948 0.576 RESID 3 (M): H 8.398 8.398 8.138 0.260 RESID 4 (I): N 122.503 122.503 118.082 4.421 RESID 4 (I): HA 4.205 4.205 4.592 -0.387 RESID 4 (I): CA 60.941 60.941 61.152 -0.211 RESID 4 (I): CB 38.817 38.817 39.941 -1.123 RESID 4 (I): H 8.162 8.162 7.642 0.520 RESID 5 (T): N 121.702 121.702 116.930 4.772 RESID 5 (T): HA 4.582 4.582 4.716 -0.134 RESID 5 (T): CA 59.724 59.724 60.056 -0.332 RESID 5 (T): CB 69.776 69.776 68.542 1.234 RESID 5 (T): H 8.278 8.278 8.260 0.018 RESID 6 (P): HA 4.415 4.415 4.655 -0.240 RESID 6 (P): CA 63.232 63.232 62.920 0.312 RESID 6 (P): CB 32.443 32.443 32.163 0.280 RESID 7 (S): N 116.292 116.292 117.030 -0.738 RESID 7 (S): HA 4.467 4.467 4.535 -0.068 RESID 7 (S): CA 58.535 58.535 58.084 0.451 RESID 7 (S): H 8.337 8.337 8.717 -0.380 RESID 8 (C): N 119.603 119.603 119.320 0.283 RESID 8 (C): HA 4.791 4.791 4.775 0.016 RESID 8 (C): CA 52.736 52.736 58.484 -5.748 RESID 8 (C): CB 40.977 40.977 28.911 12.066 RESID 8 (C): H 8.381 8.381 7.733 0.648 RESID 9 (Q): N 121.666 121.666 121.857 -0.191 RESID 9 (Q): HA 4.189 4.189 4.535 -0.345 RESID 9 (Q): CA 55.411 55.411 55.070 0.341 RESID 9 (Q): CB 29.646 29.646 31.339 -1.693 RESID 9 (Q): H 8.849 8.849 8.534 0.315 RESID 10 (K): N 121.116 121.116 118.227 2.889 RESID 10 (K): HA 4.147 4.147 4.096 0.051 RESID 10 (K): CA 58.495 58.495 56.998 1.497 RESID 10 (K): CB 32.243 32.243 32.484 -0.241 RESID 10 (K): H 8.404 8.404 8.609 -0.205 RESID 11 (G): N 112.504 112.504 105.019 7.485 RESID 11 (G): CA 45.286 45.286 45.904 -0.618 RESID 11 (G): H 9.046 9.046 8.552 0.494 RESID 12 (Y): N 122.192 122.192 119.091 3.101 RESID 12 (Y): HA 5.310 5.310 4.656 0.654 RESID 12 (Y): CA 56.384 56.384 59.568 -3.184 RESID 12 (Y): CB 41.083 41.083 39.249 1.834 RESID 12 (Y): H 8.449 8.449 7.693 0.756 RESID 13 (F): N 119.921 119.921 117.532 2.389 RESID 13 (F): HA 5.214 5.214 5.028 0.186 RESID 13 (F): CA 54.578 54.578 53.950 0.627 RESID 13 (F): CB 41.184 41.184 41.109 0.075 RESID 13 (F): H 9.541 9.541 8.434 1.107 RESID 14 (P): HA 5.064 5.064 4.489 0.575 RESID 14 (P): CA 62.163 62.163 62.146 0.017 RESID 14 (P): CB 32.885 32.885 31.920 0.965 RESID 15 (C): N 119.902 119.902 121.948 -2.046 RESID 15 (C): HA 4.827 4.827 3.841 0.986 RESID 15 (C): CA 55.136 55.136 61.184 -6.048 RESID 15 (C): CB 38.087 38.087 27.976 10.111 RESID 15 (C): H 8.183 8.183 8.346 -0.163 RESID 16 (G): N 112.243 112.243 108.876 3.367 RESID 16 (G): CA 47.158 47.158 47.431 -0.272 RESID 16 (G): H 8.055 8.055 8.795 -0.740 RESID 17 (N): N 123.356 123.356 115.893 7.463 RESID 17 (N): HA 4.585 4.585 4.788 -0.203 RESID 17 (N): CA 53.554 53.554 52.986 0.568 RESID 17 (N): CB 38.014 38.014 38.686 -0.672 RESID 17 (N): H 8.674 8.674 8.213 0.461 RESID 18 (L): N 119.935 119.935 120.739 -0.804 RESID 18 (L): HA 4.493 4.493 4.721 -0.228 RESID 18 (L): CA 54.336 54.336 54.625 -0.289 RESID 18 (L): CB 43.055 43.055 43.286 -0.231 RESID 18 (L): H 7.693 7.693 7.594 0.099 RESID 19 (T): N 113.712 113.712 113.149 0.563 RESID 19 (T): HA 4.074 4.074 4.326 -0.252 RESID 19 (T): CA 61.657 61.657 61.625 0.032 RESID 19 (T): CB 68.103 68.103 68.412 -0.309 RESID 19 (T): H 8.202 8.202 8.189 0.013 RESID 20 (K): N 123.274 123.274 121.693 1.581 RESID 20 (K): HA 4.259 4.259 4.389 -0.130 RESID 20 (K): CA 56.532 56.532 55.374 1.158 RESID 20 (K): CB 34.993 34.993 33.929 1.064 RESID 20 (K): H 7.480 7.480 7.597 -0.117 RESID 21 (C): N 123.003 123.003 121.204 1.799 RESID 21 (C): HA 5.326 5.326 5.162 0.164 RESID 21 (C): CA 54.861 54.861 58.469 -3.608 RESID 21 (C): CB 45.734 45.734 28.224 17.510 RESID 21 (C): H 8.489 8.489 8.651 -0.162 RESID 22 (L): N 122.788 122.788 126.868 -4.080 RESID 22 (L): HA 4.898 4.898 4.782 0.116 RESID 22 (L): CA 51.452 51.452 52.854 -1.402 RESID 22 (L): CB 45.053 45.053 43.624 1.429 RESID 22 (L): H 8.853 8.853 8.295 0.558 RESID 23 (P): HA 3.599 3.599 2.505 1.094 RESID 23 (P): CA 62.649 62.649 61.673 0.976 RESID 23 (P): CB 31.974 31.974 32.298 -0.324 RESID 24 (R): N 121.052 121.052 118.296 2.756 RESID 24 (R): HA 4.047 4.047 4.232 -0.185 RESID 24 (R): CA 59.718 59.718 58.581 1.137 RESID 24 (R): CB 29.989 29.989 29.046 0.943 RESID 24 (R): H 8.029 8.029 8.397 -0.368 RESID 25 (A): N 121.473 121.473 121.141 0.332 RESID 25 (A): HA 4.107 4.107 4.287 -0.180 RESID 25 (A): CA 54.816 54.816 53.506 1.310 RESID 25 (A): H 8.513 8.513 8.250 0.263 RESID 26 (F): N 112.036 112.036 114.514 -2.478 RESID 26 (F): HA 4.940 4.940 4.367 0.573 RESID 26 (F): CA 56.391 56.391 58.014 -1.623 RESID 26 (F): CB 37.612 37.612 38.464 -0.852 RESID 26 (F): H 7.973 7.973 7.408 0.565 RESID 27 (H): N 125.821 125.821 121.218 4.603 RESID 27 (H): HA 4.719 4.719 3.486 1.232 RESID 27 (H): CB 28.429 28.429 28.237 0.192 RESID 27 (H): H 8.535 8.535 7.181 1.354 RESID 28 (C): N 125.400 125.400 124.359 1.041 RESID 28 (C): HA 4.683 4.683 4.056 0.627 RESID 28 (C): CA 56.365 56.365 59.736 -3.372 RESID 28 (C): CB 36.346 36.346 25.303 11.043 RESID 28 (C): H 8.840 8.840 8.279 0.561 RESID 29 (D): N 120.999 120.999 123.487 -2.488 RESID 29 (D): HA 4.806 4.806 4.599 0.207 RESID 29 (D): CA 52.838 52.838 54.206 -1.368 RESID 29 (D): CB 41.416 41.416 42.104 -0.688 RESID 29 (D): H 9.539 9.539 8.554 0.985 RESID 30 (G): N 110.119 110.119 106.681 3.438 RESID 30 (G): CA 45.588 45.588 44.931 0.657 RESID 30 (G): H 9.267 9.267 8.272 0.995 RESID 31 (K): N 115.357 115.357 120.269 -4.912 RESID 31 (K): HA 4.756 4.756 4.631 0.125 RESID 31 (K): CB 35.004 35.004 34.838 0.166 RESID 31 (K): H 7.306 7.306 7.891 -0.585 RESID 32 (D): N 125.726 125.726 120.422 5.304 RESID 32 (D): HA 4.684 4.684 4.858 -0.174 RESID 32 (D): CA 53.708 53.708 54.287 -0.579 RESID 32 (D): CB 39.743 39.743 41.174 -1.431 RESID 32 (D): H 9.038 9.038 8.356 0.682 RESID 33 (D): N 128.314 128.314 122.498 5.816 RESID 33 (D): HA 4.629 4.629 4.925 -0.296 RESID 33 (D): CA 55.622 55.622 55.577 0.045 RESID 33 (D): CB 44.786 44.786 41.650 3.136 RESID 33 (D): H 10.711 10.711 8.961 1.750 RESID 34 (C): N 119.401 119.401 118.453 0.948 RESID 34 (C): HA 4.369 4.369 4.559 -0.190 RESID 34 (C): CA 58.015 58.015 59.699 -1.684 RESID 34 (C): CB 41.263 41.263 27.658 13.605 RESID 34 (C): H 8.882 8.882 8.097 0.785 RESID 35 (G): N 111.158 111.158 108.432 2.726 RESID 35 (G): CA 45.053 45.053 46.405 -1.352 RESID 35 (G): H 9.647 9.647 8.677 0.970 RESID 36 (N): N 116.001 116.001 119.656 -3.655 RESID 36 (N): HA 4.884 4.884 4.829 0.055 RESID 36 (N): CA 51.306 51.306 52.837 -1.531 RESID 36 (N): CB 39.160 39.160 39.339 -0.179 RESID 36 (N): H 7.280 7.280 8.225 -0.945 RESID 37 (G): N 110.006 110.006 106.447 3.559 RESID 37 (G): CA 45.682 45.682 45.460 0.222 RESID 37 (G): H 9.215 9.215 8.695 0.520 RESID 38 (A): N 122.734 122.734 122.141 0.593 RESID 38 (A): HA 4.101 4.101 4.498 -0.397 RESID 38 (A): CA 55.880 55.880 52.344 3.536 RESID 38 (A): CB 19.138 19.138 19.901 -0.763 RESID 38 (A): H 7.953 7.953 8.250 -0.297 RESID 39 (D): N 110.255 110.255 118.151 -7.896 RESID 39 (D): HA 4.483 4.483 4.777 -0.294 RESID 39 (D): CA 54.468 54.468 56.180 -1.712 RESID 39 (D): CB 39.769 39.769 39.707 0.062 RESID 39 (D): H 10.386 10.386 8.872 1.514 RESID 40 (E): N 117.907 117.907 117.611 0.296 RESID 40 (E): HA 4.662 4.662 4.150 0.512 RESID 40 (E): CA 54.354 54.354 57.860 -3.506 RESID 40 (E): CB 30.233 30.233 29.332 0.901 RESID 40 (E): H 7.679 7.679 8.638 -0.959 RESID 41 (E): N 120.082 120.082 118.534 1.548 RESID 41 (E): HA 4.342 4.342 4.244 0.098 RESID 41 (E): CA 55.849 55.849 56.979 -1.130 RESID 41 (E): CB 31.532 31.532 30.184 1.348 RESID 41 (E): H 6.964 6.964 7.721 -0.757 RESID 42 (N): N 117.487 117.487 114.174 3.313 RESID 42 (N): HA 4.497 4.497 4.438 0.059 RESID 42 (N): CB 37.147 37.147 36.684 0.463 RESID 42 (N): H 9.008 9.008 8.915 0.093 RESID 43 (C): N 117.347 117.347 116.028 1.319 RESID 43 (C): HA 4.602 4.602 4.645 -0.043 RESID 43 (C): CA 55.003 55.003 58.440 -3.437 RESID 43 (C): CB 39.436 39.436 27.526 11.910 RESID 43 (C): H 8.294 8.294 8.308 -0.014 N HA C CA CB H RESID 3 (M): -2.716 -0.110 ----- 0.576 ----- 0.260 RESID 4 (I): 4.421 -0.387 ----- -0.211 -1.123 0.520 RESID 5 (T): 4.772 -0.134 ----- -0.332 1.234 0.018 RESID 6 (P): ----- -0.240 ----- 0.312 0.280 ----- RESID 7 (S): -0.738 -0.068 ----- 0.451 ----- -0.380 RESID 8 (C): 0.283 0.016 ----- -5.748 12.066 0.648 RESID 9 (Q): -0.191 -0.345 ----- 0.341 -1.693 0.315 RESID 10 (K): 2.889 0.051 ----- 1.497 -0.241 -0.205 RESID 11 (G): 7.485 ----- ----- -0.618 ----- 0.494 RESID 12 (Y): 3.101 0.654 ----- -3.184 1.834 0.756 RESID 13 (F): 2.389 0.186 ----- 0.627 0.075 1.107 RESID 14 (P): ----- 0.575 ----- 0.017 0.965 ----- RESID 15 (C): -2.046 0.986 ----- -6.048 10.111 -0.163 RESID 16 (G): 3.367 ----- ----- -0.272 ----- -0.740 RESID 17 (N): 7.463 -0.203 ----- 0.568 -0.672 0.461 RESID 18 (L): -0.804 -0.228 ----- -0.289 -0.231 0.099 RESID 19 (T): 0.563 -0.252 ----- 0.032 -0.309 0.013 RESID 20 (K): 1.581 -0.130 ----- 1.158 1.064 -0.117 RESID 21 (C): 1.799 0.164 ----- -3.608 17.510 -0.162 RESID 22 (L): -4.080 0.116 ----- -1.402 1.429 0.558 RESID 23 (P): ----- 1.094 ----- 0.976 -0.324 ----- RESID 24 (R): 2.756 -0.185 ----- 1.137 0.943 -0.368 RESID 25 (A): 0.332 -0.180 ----- 1.310 ----- 0.263 RESID 26 (F): -2.478 0.573 ----- -1.623 -0.852 0.565 RESID 27 (H): 4.603 1.232 ----- ----- 0.192 1.354 RESID 28 (C): 1.041 0.627 ----- -3.372 11.043 0.561 RESID 29 (D): -2.488 0.207 ----- -1.368 -0.688 0.985 RESID 30 (G): 3.438 ----- ----- 0.657 ----- 0.995 RESID 31 (K): -4.912 0.125 ----- ----- 0.166 -0.585 RESID 32 (D): 5.304 -0.174 ----- -0.579 -1.431 0.682 RESID 33 (D): 5.816 -0.296 ----- 0.045 3.136 1.750 RESID 34 (C): 0.948 -0.190 ----- -1.684 13.605 0.785 RESID 35 (G): 2.726 ----- ----- -1.352 ----- 0.970 RESID 36 (N): -3.655 0.055 ----- -1.531 -0.179 -0.945 RESID 37 (G): 3.559 ----- ----- 0.222 ----- 0.520 RESID 38 (A): 0.593 -0.397 ----- 3.536 -0.763 -0.297 RESID 39 (D): -7.896 -0.294 ----- -1.712 0.062 1.514 RESID 40 (E): 0.296 0.512 ----- -3.506 0.901 -0.959 RESID 41 (E): 1.548 0.098 ----- -1.130 1.348 -0.757 RESID 42 (N): 3.313 0.059 ----- ----- 0.463 0.093 RESID 43 (C): 1.319 -0.043 ----- -3.437 11.910 -0.014 DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 38 Average Difference: -1.203 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 47 Average Difference: -0.116 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.082 ppm Count: 39 Average Difference: 0.763 +/- 1.962 ppm DATA CS_STAT_INFO CB RMS: 5.517 ppm Count: 34 Average Difference: -2.419 +/- 5.033 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 38 Average Difference: -0.279 +/- 0.665 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.021 0.429 RESID 2 (S): CA 58.088 58.088 58.480 -0.392 RESID 2 (S): CB 64.021 64.021 62.800 1.221 RESID 3 (M): N 122.320 122.320 117.308 5.012 RESID 3 (M): HA 4.500 4.500 4.386 0.114 RESID 3 (M): CA 55.524 55.524 56.266 -0.742 RESID 3 (M): H 8.398 8.398 7.836 0.562 RESID 4 (I): N 122.503 122.503 118.295 4.208 RESID 4 (I): HA 4.205 4.205 4.317 -0.112 RESID 4 (I): CA 60.941 60.941 61.277 -0.336 RESID 4 (I): CB 38.817 38.817 40.044 -1.227 RESID 4 (I): H 8.162 8.162 7.490 0.672 RESID 5 (T): N 121.702 121.702 118.833 2.869 RESID 5 (T): HA 4.582 4.582 4.162 0.420 RESID 5 (T): CA 59.724 59.724 62.145 -2.421 RESID 5 (T): CB 69.776 69.776 67.718 2.058 RESID 5 (T): H 8.278 8.278 8.657 -0.379 RESID 6 (P): HA 4.415 4.415 4.577 -0.162 RESID 6 (P): CA 63.232 63.232 62.628 0.604 RESID 6 (P): CB 32.443 32.443 32.314 0.129 RESID 7 (S): N 116.292 116.292 114.184 2.108 RESID 7 (S): HA 4.467 4.467 4.536 -0.069 RESID 7 (S): CA 58.535 58.535 57.830 0.705 RESID 7 (S): H 8.337 8.337 8.481 -0.144 RESID 8 (C): N 119.603 119.603 119.506 0.097 RESID 8 (C): HA 4.791 4.791 4.600 0.191 RESID 8 (C): CA 52.736 52.736 57.185 -4.449 RESID 8 (C): CB 40.977 40.977 28.751 12.226 RESID 8 (C): H 8.381 8.381 7.974 0.407 RESID 9 (Q): N 121.666 121.666 123.285 -1.619 RESID 9 (Q): HA 4.189 4.189 4.412 -0.223 RESID 9 (Q): CA 55.411 55.411 55.691 -0.280 RESID 9 (Q): CB 29.646 29.646 31.484 -1.838 RESID 9 (Q): H 8.849 8.849 8.384 0.465 RESID 10 (K): N 121.116 121.116 123.592 -2.476 RESID 10 (K): HA 4.147 4.147 4.121 0.026 RESID 10 (K): CA 58.495 58.495 56.691 1.804 RESID 10 (K): CB 32.243 32.243 32.685 -0.442 RESID 10 (K): H 8.404 8.404 8.958 -0.554 RESID 11 (G): N 112.504 112.504 112.857 -0.353 RESID 11 (G): CA 45.286 45.286 45.225 0.061 RESID 11 (G): H 9.046 9.046 8.699 0.347 RESID 12 (Y): N 122.192 122.192 123.283 -1.091 RESID 12 (Y): HA 5.310 5.310 5.099 0.211 RESID 12 (Y): CA 56.384 56.384 59.043 -2.659 RESID 12 (Y): CB 41.083 41.083 39.661 1.422 RESID 12 (Y): H 8.449 8.449 7.679 0.770 RESID 13 (F): N 119.921 119.921 117.585 2.336 RESID 13 (F): HA 5.214 5.214 5.041 0.173 RESID 13 (F): CA 54.578 54.578 54.150 0.428 RESID 13 (F): CB 41.184 41.184 40.889 0.295 RESID 13 (F): H 9.541 9.541 8.354 1.187 RESID 14 (P): HA 5.064 5.064 4.513 0.551 RESID 14 (P): CA 62.163 62.163 61.833 0.330 RESID 14 (P): CB 32.885 32.885 32.018 0.867 RESID 15 (C): N 119.902 119.902 123.553 -3.651 RESID 15 (C): HA 4.827 4.827 3.906 0.921 RESID 15 (C): CA 55.136 55.136 60.059 -4.923 RESID 15 (C): CB 38.087 38.087 24.351 13.736 RESID 15 (C): H 8.183 8.183 8.516 -0.333 RESID 16 (G): N 112.243 112.243 115.084 -2.841 RESID 16 (G): CA 47.158 47.158 47.317 -0.159 RESID 16 (G): H 8.055 8.055 8.703 -0.648 RESID 17 (N): N 123.356 123.356 121.501 1.855 RESID 17 (N): HA 4.585 4.585 4.915 -0.330 RESID 17 (N): CA 53.554 53.554 52.690 0.864 RESID 17 (N): CB 38.014 38.014 40.010 -1.996 RESID 17 (N): H 8.674 8.674 8.230 0.444 RESID 18 (L): N 119.935 119.935 120.991 -1.056 RESID 18 (L): HA 4.493 4.493 4.241 0.252 RESID 18 (L): CA 54.336 54.336 55.696 -1.360 RESID 18 (L): CB 43.055 43.055 42.508 0.547 RESID 18 (L): H 7.693 7.693 7.693 0.000 RESID 19 (T): N 113.712 113.712 111.618 2.094 RESID 19 (T): HA 4.074 4.074 4.350 -0.276 RESID 19 (T): CA 61.657 61.657 61.487 0.170 RESID 19 (T): CB 68.103 68.103 68.613 -0.510 RESID 19 (T): H 8.202 8.202 8.141 0.061 RESID 20 (K): N 123.274 123.274 121.639 1.635 RESID 20 (K): HA 4.259 4.259 4.369 -0.110 RESID 20 (K): CA 56.532 56.532 55.746 0.786 RESID 20 (K): CB 34.993 34.993 34.098 0.895 RESID 20 (K): H 7.480 7.480 7.577 -0.097 RESID 21 (C): N 123.003 123.003 122.103 0.900 RESID 21 (C): HA 5.326 5.326 5.279 0.047 RESID 21 (C): CA 54.861 54.861 57.883 -3.022 RESID 21 (C): CB 45.734 45.734 28.249 17.485 RESID 21 (C): H 8.489 8.489 8.606 -0.117 RESID 22 (L): N 122.788 122.788 127.556 -4.768 RESID 22 (L): HA 4.898 4.898 4.815 0.083 RESID 22 (L): CA 51.452 51.452 52.363 -0.911 RESID 22 (L): CB 45.053 45.053 43.496 1.557 RESID 22 (L): H 8.853 8.853 8.365 0.488 RESID 23 (P): HA 3.599 3.599 2.668 0.931 RESID 23 (P): CA 62.649 62.649 61.729 0.920 RESID 23 (P): CB 31.974 31.974 32.270 -0.296 RESID 24 (R): N 121.052 121.052 119.533 1.519 RESID 24 (R): HA 4.047 4.047 4.351 -0.304 RESID 24 (R): CA 59.718 59.718 58.657 1.061 RESID 24 (R): CB 29.989 29.989 29.092 0.897 RESID 24 (R): H 8.029 8.029 8.264 -0.235 RESID 25 (A): N 121.473 121.473 121.013 0.460 RESID 25 (A): HA 4.107 4.107 4.290 -0.183 RESID 25 (A): CA 54.816 54.816 53.493 1.323 RESID 25 (A): H 8.513 8.513 8.280 0.233 RESID 26 (F): N 112.036 112.036 115.223 -3.187 RESID 26 (F): HA 4.940 4.940 4.173 0.767 RESID 26 (F): CA 56.391 56.391 57.700 -1.309 RESID 26 (F): CB 37.612 37.612 38.450 -0.838 RESID 26 (F): H 7.973 7.973 7.414 0.559 RESID 27 (H): N 125.821 125.821 120.844 4.977 RESID 27 (H): HA 4.719 4.719 3.502 1.217 RESID 27 (H): CB 28.429 28.429 28.005 0.424 RESID 27 (H): H 8.535 8.535 7.289 1.246 RESID 28 (C): N 125.400 125.400 125.180 0.220 RESID 28 (C): HA 4.683 4.683 4.015 0.668 RESID 28 (C): CA 56.365 56.365 59.337 -2.972 RESID 28 (C): CB 36.346 36.346 24.915 11.431 RESID 28 (C): H 8.840 8.840 8.231 0.609 RESID 29 (D): N 120.999 120.999 122.294 -1.295 RESID 29 (D): HA 4.806 4.806 4.513 0.293 RESID 29 (D): CA 52.838 52.838 54.537 -1.699 RESID 29 (D): CB 41.416 41.416 41.570 -0.154 RESID 29 (D): H 9.539 9.539 8.591 0.948 RESID 30 (G): N 110.119 110.119 106.657 3.462 RESID 30 (G): CA 45.588 45.588 44.977 0.611 RESID 30 (G): H 9.267 9.267 8.449 0.818 RESID 31 (K): N 115.357 115.357 119.002 -3.645 RESID 31 (K): HA 4.756 4.756 4.568 0.188 RESID 31 (K): CB 35.004 35.004 33.965 1.039 RESID 31 (K): H 7.306 7.306 7.761 -0.455 RESID 32 (D): N 125.726 125.726 120.326 5.400 RESID 32 (D): HA 4.684 4.684 4.561 0.123 RESID 32 (D): CA 53.708 53.708 55.164 -1.456 RESID 32 (D): CB 39.743 39.743 41.162 -1.419 RESID 32 (D): H 9.038 9.038 8.565 0.473 RESID 33 (D): N 128.314 128.314 121.918 6.396 RESID 33 (D): HA 4.629 4.629 4.788 -0.159 RESID 33 (D): CA 55.622 55.622 55.062 0.560 RESID 33 (D): CB 44.786 44.786 42.240 2.546 RESID 33 (D): H 10.711 10.711 8.716 1.995 RESID 34 (C): N 119.401 119.401 117.960 1.441 RESID 34 (C): HA 4.369 4.369 4.418 -0.049 RESID 34 (C): CA 58.015 58.015 60.469 -2.454 RESID 34 (C): CB 41.263 41.263 29.422 11.841 RESID 34 (C): H 8.882 8.882 8.681 0.201 RESID 35 (G): N 111.158 111.158 108.538 2.620 RESID 35 (G): CA 45.053 45.053 45.540 -0.487 RESID 35 (G): H 9.647 9.647 8.637 1.010 RESID 36 (N): N 116.001 116.001 119.733 -3.732 RESID 36 (N): HA 4.884 4.884 4.742 0.142 RESID 36 (N): CA 51.306 51.306 52.987 -1.681 RESID 36 (N): CB 39.160 39.160 38.692 0.468 RESID 36 (N): H 7.280 7.280 8.454 -1.174 RESID 37 (G): N 110.006 110.006 107.547 2.459 RESID 37 (G): CA 45.682 45.682 45.034 0.648 RESID 37 (G): H 9.215 9.215 8.288 0.927 RESID 38 (A): N 122.734 122.734 122.688 0.046 RESID 38 (A): HA 4.101 4.101 4.605 -0.504 RESID 38 (A): CA 55.880 55.880 52.720 3.160 RESID 38 (A): CB 19.138 19.138 19.915 -0.777 RESID 38 (A): H 7.953 7.953 7.970 -0.017 RESID 39 (D): N 110.255 110.255 120.172 -9.917 RESID 39 (D): HA 4.483 4.483 4.710 -0.227 RESID 39 (D): CA 54.468 54.468 56.976 -2.508 RESID 39 (D): CB 39.769 39.769 40.527 -0.758 RESID 39 (D): H 10.386 10.386 8.825 1.561 RESID 40 (E): N 117.907 117.907 118.382 -0.475 RESID 40 (E): HA 4.662 4.662 4.119 0.543 RESID 40 (E): CA 54.354 54.354 58.667 -4.313 RESID 40 (E): CB 30.233 30.233 29.587 0.646 RESID 40 (E): H 7.679 7.679 8.754 -1.075 RESID 41 (E): N 120.082 120.082 118.299 1.783 RESID 41 (E): HA 4.342 4.342 4.338 0.004 RESID 41 (E): CA 55.849 55.849 56.076 -0.227 RESID 41 (E): CB 31.532 31.532 30.190 1.342 RESID 41 (E): H 6.964 6.964 7.667 -0.703 RESID 42 (N): N 117.487 117.487 116.010 1.477 RESID 42 (N): HA 4.497 4.497 4.422 0.075 RESID 42 (N): CB 37.147 37.147 38.181 -1.034 RESID 42 (N): H 9.008 9.008 8.810 0.198 RESID 43 (C): N 117.347 117.347 115.122 2.225 RESID 43 (C): HA 4.602 4.602 4.685 -0.083 RESID 43 (C): CA 55.003 55.003 58.394 -3.391 RESID 43 (C): CB 39.436 39.436 27.282 12.154 RESID 43 (C): H 8.294 8.294 8.218 0.076 N HA C CA CB H RESID 3 (M): 5.012 0.114 ----- -0.742 ----- 0.562 RESID 4 (I): 4.208 -0.112 ----- -0.336 -1.227 0.672 RESID 5 (T): 2.869 0.420 ----- -2.421 2.058 -0.379 RESID 6 (P): ----- -0.162 ----- 0.604 0.129 ----- RESID 7 (S): 2.108 -0.069 ----- 0.705 ----- -0.144 RESID 8 (C): 0.097 0.191 ----- -4.449 12.226 0.407 RESID 9 (Q): -1.619 -0.223 ----- -0.280 -1.838 0.465 RESID 10 (K): -2.476 0.026 ----- 1.804 -0.442 -0.554 RESID 11 (G): -0.353 ----- ----- 0.061 ----- 0.347 RESID 12 (Y): -1.091 0.211 ----- -2.659 1.422 0.770 RESID 13 (F): 2.336 0.173 ----- 0.428 0.295 1.187 RESID 14 (P): ----- 0.551 ----- 0.330 0.867 ----- RESID 15 (C): -3.651 0.921 ----- -4.923 13.736 -0.333 RESID 16 (G): -2.841 ----- ----- -0.159 ----- -0.648 RESID 17 (N): 1.855 -0.330 ----- 0.864 -1.996 0.444 RESID 18 (L): -1.056 0.252 ----- -1.360 0.547 0.000 RESID 19 (T): 2.094 -0.276 ----- 0.170 -0.510 0.061 RESID 20 (K): 1.635 -0.110 ----- 0.786 0.895 -0.097 RESID 21 (C): 0.900 0.047 ----- -3.022 17.485 -0.117 RESID 22 (L): -4.768 0.083 ----- -0.911 1.557 0.488 RESID 23 (P): ----- 0.931 ----- 0.920 -0.296 ----- RESID 24 (R): 1.519 -0.304 ----- 1.061 0.897 -0.235 RESID 25 (A): 0.460 -0.183 ----- 1.323 ----- 0.233 RESID 26 (F): -3.187 0.767 ----- -1.309 -0.838 0.559 RESID 27 (H): 4.977 1.217 ----- ----- 0.424 1.246 RESID 28 (C): 0.220 0.668 ----- -2.972 11.431 0.609 RESID 29 (D): -1.295 0.293 ----- -1.699 -0.154 0.948 RESID 30 (G): 3.462 ----- ----- 0.611 ----- 0.818 RESID 31 (K): -3.645 0.188 ----- ----- 1.039 -0.455 RESID 32 (D): 5.400 0.123 ----- -1.456 -1.419 0.473 RESID 33 (D): 6.396 -0.159 ----- 0.560 2.546 1.995 RESID 34 (C): 1.441 -0.049 ----- -2.454 11.841 0.201 RESID 35 (G): 2.620 ----- ----- -0.487 ----- 1.010 RESID 36 (N): -3.732 0.142 ----- -1.681 0.468 -1.174 RESID 37 (G): 2.459 ----- ----- 0.648 ----- 0.927 RESID 38 (A): 0.046 -0.504 ----- 3.160 -0.777 -0.017 RESID 39 (D): -9.917 -0.227 ----- -2.508 -0.758 1.561 RESID 40 (E): -0.475 0.543 ----- -4.313 0.646 -1.075 RESID 41 (E): 1.783 0.004 ----- -0.227 1.342 -0.703 RESID 42 (N): 1.477 0.075 ----- ----- -1.034 0.198 RESID 43 (C): 2.225 -0.083 ----- -3.391 12.154 0.076 DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 38 Average Difference: -0.460 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 47 Average Difference: -0.161 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.970 ppm Count: 39 Average Difference: 0.772 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 5.688 ppm Count: 34 Average Difference: -2.469 +/- 5.201 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 38 Average Difference: -0.272 +/- 0.691 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.344 0.106 RESID 2 (S): CA 58.088 58.088 58.231 -0.143 RESID 2 (S): CB 64.021 64.021 63.656 0.365 RESID 3 (M): N 122.320 122.320 119.141 3.179 RESID 3 (M): HA 4.500 4.500 4.451 0.049 RESID 3 (M): CA 55.524 55.524 56.150 -0.626 RESID 3 (M): H 8.398 8.398 8.403 -0.005 RESID 4 (I): N 122.503 122.503 115.999 6.504 RESID 4 (I): HA 4.205 4.205 4.468 -0.263 RESID 4 (I): CA 60.941 60.941 60.303 0.638 RESID 4 (I): CB 38.817 38.817 40.514 -1.697 RESID 4 (I): H 8.162 8.162 7.672 0.490 RESID 5 (T): N 121.702 121.702 114.163 7.539 RESID 5 (T): HA 4.582 4.582 4.793 -0.211 RESID 5 (T): CA 59.724 59.724 59.059 0.665 RESID 5 (T): CB 69.776 69.776 68.874 0.902 RESID 5 (T): H 8.278 8.278 8.420 -0.142 RESID 6 (P): HA 4.415 4.415 4.618 -0.203 RESID 6 (P): CA 63.232 63.232 62.959 0.273 RESID 6 (P): CB 32.443 32.443 32.711 -0.267 RESID 7 (S): N 116.292 116.292 115.006 1.286 RESID 7 (S): HA 4.467 4.467 4.524 -0.057 RESID 7 (S): CA 58.535 58.535 58.427 0.108 RESID 7 (S): H 8.337 8.337 8.615 -0.278 RESID 8 (C): N 119.603 119.603 119.001 0.602 RESID 8 (C): HA 4.791 4.791 4.906 -0.115 RESID 8 (C): CA 52.736 52.736 58.102 -5.366 RESID 8 (C): CB 40.977 40.977 29.772 11.205 RESID 8 (C): H 8.381 8.381 8.345 0.036 RESID 9 (Q): N 121.666 121.666 119.829 1.837 RESID 9 (Q): HA 4.189 4.189 4.584 -0.395 RESID 9 (Q): CA 55.411 55.411 55.300 0.111 RESID 9 (Q): CB 29.646 29.646 30.430 -0.784 RESID 9 (Q): H 8.849 8.849 8.375 0.474 RESID 10 (K): N 121.116 121.116 118.053 3.063 RESID 10 (K): HA 4.147 4.147 4.002 0.145 RESID 10 (K): CA 58.495 58.495 56.940 1.555 RESID 10 (K): CB 32.243 32.243 30.699 1.544 RESID 10 (K): H 8.404 8.404 9.019 -0.615 RESID 11 (G): N 112.504 112.504 103.208 9.296 RESID 11 (G): CA 45.286 45.286 44.922 0.364 RESID 11 (G): H 9.046 9.046 8.512 0.534 RESID 12 (Y): N 122.192 122.192 121.704 0.488 RESID 12 (Y): HA 5.310 5.310 4.897 0.413 RESID 12 (Y): CA 56.384 56.384 59.788 -3.404 RESID 12 (Y): CB 41.083 41.083 39.264 1.819 RESID 12 (Y): H 8.449 8.449 7.757 0.692 RESID 13 (F): N 119.921 119.921 117.370 2.551 RESID 13 (F): HA 5.214 5.214 5.040 0.174 RESID 13 (F): CA 54.578 54.578 54.151 0.427 RESID 13 (F): CB 41.184 41.184 40.724 0.460 RESID 13 (F): H 9.541 9.541 8.416 1.125 RESID 14 (P): HA 5.064 5.064 4.680 0.384 RESID 14 (P): CA 62.163 62.163 61.679 0.484 RESID 14 (P): CB 32.885 32.885 32.054 0.830 RESID 15 (C): N 119.902 119.902 123.167 -3.265 RESID 15 (C): HA 4.827 4.827 3.889 0.938 RESID 15 (C): CA 55.136 55.136 60.124 -4.988 RESID 15 (C): CB 38.087 38.087 24.361 13.726 RESID 15 (C): H 8.183 8.183 8.448 -0.265 RESID 16 (G): N 112.243 112.243 115.101 -2.858 RESID 16 (G): CA 47.158 47.158 47.228 -0.070 RESID 16 (G): H 8.055 8.055 8.721 -0.666 RESID 17 (N): N 123.356 123.356 121.757 1.599 RESID 17 (N): HA 4.585 4.585 4.865 -0.280 RESID 17 (N): CA 53.554 53.554 52.894 0.660 RESID 17 (N): CB 38.014 38.014 40.468 -2.454 RESID 17 (N): H 8.674 8.674 8.156 0.518 RESID 18 (L): N 119.935 119.935 121.088 -1.153 RESID 18 (L): HA 4.493 4.493 4.279 0.214 RESID 18 (L): CA 54.336 54.336 55.734 -1.398 RESID 18 (L): CB 43.055 43.055 42.495 0.560 RESID 18 (L): H 7.693 7.693 7.704 -0.011 RESID 19 (T): N 113.712 113.712 112.556 1.156 RESID 19 (T): HA 4.074 4.074 4.292 -0.218 RESID 19 (T): CA 61.657 61.657 61.610 0.047 RESID 19 (T): CB 68.103 68.103 68.482 -0.379 RESID 19 (T): H 8.202 8.202 8.176 0.026 RESID 20 (K): N 123.274 123.274 121.394 1.880 RESID 20 (K): HA 4.259 4.259 4.371 -0.112 RESID 20 (K): CA 56.532 56.532 55.362 1.170 RESID 20 (K): CB 34.993 34.993 33.900 1.093 RESID 20 (K): H 7.480 7.480 7.570 -0.090 RESID 21 (C): N 123.003 123.003 121.811 1.192 RESID 21 (C): HA 5.326 5.326 5.258 0.068 RESID 21 (C): CA 54.861 54.861 57.948 -3.087 RESID 21 (C): CB 45.734 45.734 28.063 17.671 RESID 21 (C): H 8.489 8.489 8.594 -0.105 RESID 22 (L): N 122.788 122.788 127.553 -4.765 RESID 22 (L): HA 4.898 4.898 4.828 0.070 RESID 22 (L): CA 51.452 51.452 52.328 -0.876 RESID 22 (L): CB 45.053 45.053 43.588 1.465 RESID 22 (L): H 8.853 8.853 8.532 0.321 RESID 23 (P): HA 3.599 3.599 2.702 0.897 RESID 23 (P): CA 62.649 62.649 61.810 0.839 RESID 23 (P): CB 31.974 31.974 32.122 -0.148 RESID 24 (R): N 121.052 121.052 119.343 1.709 RESID 24 (R): HA 4.047 4.047 4.302 -0.255 RESID 24 (R): CA 59.718 59.718 58.652 1.066 RESID 24 (R): CB 29.989 29.989 29.084 0.905 RESID 24 (R): H 8.029 8.029 8.383 -0.354 RESID 25 (A): N 121.473 121.473 121.032 0.441 RESID 25 (A): HA 4.107 4.107 4.280 -0.173 RESID 25 (A): CA 54.816 54.816 53.460 1.356 RESID 25 (A): H 8.513 8.513 8.263 0.250 RESID 26 (F): N 112.036 112.036 115.559 -3.523 RESID 26 (F): HA 4.940 4.940 4.232 0.708 RESID 26 (F): CA 56.391 56.391 57.745 -1.355 RESID 26 (F): CB 37.612 37.612 38.599 -0.987 RESID 26 (F): H 7.973 7.973 7.364 0.609 RESID 27 (H): N 125.821 125.821 120.932 4.889 RESID 27 (H): HA 4.719 4.719 3.482 1.237 RESID 27 (H): CB 28.429 28.429 28.015 0.414 RESID 27 (H): H 8.535 8.535 7.283 1.252 RESID 28 (C): N 125.400 125.400 125.116 0.284 RESID 28 (C): HA 4.683 4.683 4.025 0.658 RESID 28 (C): CA 56.365 56.365 59.810 -3.445 RESID 28 (C): CB 36.346 36.346 25.226 11.120 RESID 28 (C): H 8.840 8.840 8.135 0.705 RESID 29 (D): N 120.999 120.999 124.085 -3.086 RESID 29 (D): HA 4.806 4.806 4.555 0.251 RESID 29 (D): CA 52.838 52.838 54.406 -1.568 RESID 29 (D): CB 41.416 41.416 42.363 -0.947 RESID 29 (D): H 9.539 9.539 8.559 0.980 RESID 30 (G): N 110.119 110.119 107.553 2.566 RESID 30 (G): CA 45.588 45.588 44.943 0.645 RESID 30 (G): H 9.267 9.267 8.408 0.859 RESID 31 (K): N 115.357 115.357 120.822 -5.465 RESID 31 (K): HA 4.756 4.756 4.644 0.112 RESID 31 (K): CB 35.004 35.004 35.270 -0.265 RESID 31 (K): H 7.306 7.306 7.946 -0.640 RESID 32 (D): N 125.726 125.726 120.000 5.726 RESID 32 (D): HA 4.684 4.684 4.659 0.025 RESID 32 (D): CA 53.708 53.708 54.728 -1.020 RESID 32 (D): CB 39.743 39.743 41.318 -1.575 RESID 32 (D): H 9.038 9.038 8.546 0.492 RESID 33 (D): N 128.314 128.314 122.536 5.778 RESID 33 (D): HA 4.629 4.629 4.767 -0.138 RESID 33 (D): CA 55.622 55.622 55.077 0.545 RESID 33 (D): CB 44.786 44.786 41.727 3.059 RESID 33 (D): H 10.711 10.711 8.777 1.934 RESID 34 (C): N 119.401 119.401 119.055 0.346 RESID 34 (C): HA 4.369 4.369 4.409 -0.040 RESID 34 (C): CA 58.015 58.015 60.178 -2.163 RESID 34 (C): CB 41.263 41.263 29.376 11.887 RESID 34 (C): H 8.882 8.882 8.763 0.119 RESID 35 (G): N 111.158 111.158 107.532 3.626 RESID 35 (G): CA 45.053 45.053 45.913 -0.859 RESID 35 (G): H 9.647 9.647 8.479 1.168 RESID 36 (N): N 116.001 116.001 119.741 -3.740 RESID 36 (N): HA 4.884 4.884 4.744 0.140 RESID 36 (N): CA 51.306 51.306 53.019 -1.713 RESID 36 (N): CB 39.160 39.160 38.834 0.326 RESID 36 (N): H 7.280 7.280 8.455 -1.175 RESID 37 (G): N 110.006 110.006 107.705 2.301 RESID 37 (G): CA 45.682 45.682 45.037 0.645 RESID 37 (G): H 9.215 9.215 8.291 0.924 RESID 38 (A): N 122.734 122.734 122.701 0.033 RESID 38 (A): HA 4.101 4.101 4.607 -0.506 RESID 38 (A): CA 55.880 55.880 52.711 3.169 RESID 38 (A): CB 19.138 19.138 19.898 -0.760 RESID 38 (A): H 7.953 7.953 7.952 0.001 RESID 39 (D): N 110.255 110.255 120.064 -9.809 RESID 39 (D): HA 4.483 4.483 4.771 -0.288 RESID 39 (D): CA 54.468 54.468 56.645 -2.177 RESID 39 (D): CB 39.769 39.769 40.524 -0.755 RESID 39 (D): H 10.386 10.386 8.762 1.624 RESID 40 (E): N 117.907 117.907 118.334 -0.427 RESID 40 (E): HA 4.662 4.662 4.114 0.548 RESID 40 (E): CA 54.354 54.354 58.696 -4.342 RESID 40 (E): CB 30.233 30.233 29.598 0.635 RESID 40 (E): H 7.679 7.679 8.734 -1.055 RESID 41 (E): N 120.082 120.082 117.861 2.221 RESID 41 (E): HA 4.342 4.342 4.225 0.117 RESID 41 (E): CA 55.849 55.849 56.369 -0.520 RESID 41 (E): CB 31.532 31.532 30.279 1.253 RESID 41 (E): H 6.964 6.964 7.663 -0.699 RESID 42 (N): N 117.487 117.487 113.210 4.277 RESID 42 (N): HA 4.497 4.497 4.447 0.050 RESID 42 (N): CB 37.147 37.147 36.946 0.201 RESID 42 (N): H 9.008 9.008 8.804 0.204 RESID 43 (C): N 117.347 117.347 115.866 1.481 RESID 43 (C): HA 4.602 4.602 4.593 0.009 RESID 43 (C): CA 55.003 55.003 59.273 -4.270 RESID 43 (C): CB 39.436 39.436 26.478 12.958 RESID 43 (C): H 8.294 8.294 8.280 0.014 N HA C CA CB H RESID 3 (M): 3.179 0.049 ----- -0.626 ----- -0.005 RESID 4 (I): 6.504 -0.263 ----- 0.638 -1.697 0.490 RESID 5 (T): 7.539 -0.211 ----- 0.665 0.902 -0.142 RESID 6 (P): ----- -0.203 ----- 0.273 -0.267 ----- RESID 7 (S): 1.286 -0.057 ----- 0.108 ----- -0.278 RESID 8 (C): 0.602 -0.115 ----- -5.366 11.205 0.036 RESID 9 (Q): 1.837 -0.395 ----- 0.111 -0.784 0.474 RESID 10 (K): 3.063 0.145 ----- 1.555 1.544 -0.615 RESID 11 (G): 9.296 ----- ----- 0.364 ----- 0.534 RESID 12 (Y): 0.488 0.413 ----- -3.404 1.819 0.692 RESID 13 (F): 2.551 0.174 ----- 0.427 0.460 1.125 RESID 14 (P): ----- 0.384 ----- 0.484 0.830 ----- RESID 15 (C): -3.265 0.938 ----- -4.988 13.726 -0.265 RESID 16 (G): -2.858 ----- ----- -0.070 ----- -0.666 RESID 17 (N): 1.599 -0.280 ----- 0.660 -2.454 0.518 RESID 18 (L): -1.153 0.214 ----- -1.398 0.560 -0.011 RESID 19 (T): 1.156 -0.218 ----- 0.047 -0.379 0.026 RESID 20 (K): 1.880 -0.112 ----- 1.170 1.093 -0.090 RESID 21 (C): 1.192 0.068 ----- -3.087 17.671 -0.105 RESID 22 (L): -4.765 0.070 ----- -0.876 1.465 0.321 RESID 23 (P): ----- 0.897 ----- 0.839 -0.148 ----- RESID 24 (R): 1.709 -0.255 ----- 1.066 0.905 -0.354 RESID 25 (A): 0.441 -0.173 ----- 1.356 ----- 0.250 RESID 26 (F): -3.523 0.708 ----- -1.355 -0.987 0.609 RESID 27 (H): 4.889 1.237 ----- ----- 0.414 1.252 RESID 28 (C): 0.284 0.658 ----- -3.445 11.120 0.705 RESID 29 (D): -3.086 0.251 ----- -1.568 -0.947 0.980 RESID 30 (G): 2.566 ----- ----- 0.645 ----- 0.859 RESID 31 (K): -5.465 0.112 ----- ----- -0.265 -0.640 RESID 32 (D): 5.726 0.025 ----- -1.020 -1.575 0.492 RESID 33 (D): 5.778 -0.138 ----- 0.545 3.059 1.934 RESID 34 (C): 0.346 -0.040 ----- -2.163 11.887 0.119 RESID 35 (G): 3.626 ----- ----- -0.859 ----- 1.168 RESID 36 (N): -3.740 0.140 ----- -1.713 0.326 -1.175 RESID 37 (G): 2.301 ----- ----- 0.645 ----- 0.924 RESID 38 (A): 0.033 -0.506 ----- 3.169 -0.760 0.001 RESID 39 (D): -9.809 -0.288 ----- -2.177 -0.755 1.624 RESID 40 (E): -0.427 0.548 ----- -4.342 0.635 -1.055 RESID 41 (E): 2.221 0.117 ----- -0.520 1.253 -0.699 RESID 42 (N): 4.277 0.050 ----- ----- 0.201 0.204 RESID 43 (C): 1.481 0.009 ----- -4.270 12.958 0.014 DATA CS_STAT_INFO N RMS: 3.890 ppm Count: 38 Average Difference: -1.046 +/- 3.797 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 47 Average Difference: -0.131 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.064 ppm Count: 39 Average Difference: 0.734 +/- 1.954 ppm DATA CS_STAT_INFO CB RMS: 5.683 ppm Count: 34 Average Difference: -2.452 +/- 5.204 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 38 Average Difference: -0.244 +/- 0.702 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.931 -0.481 RESID 2 (S): CA 58.088 58.088 58.087 0.001 RESID 2 (S): CB 64.021 64.021 64.475 -0.454 RESID 3 (M): N 122.320 122.320 124.650 -2.330 RESID 3 (M): HA 4.500 4.500 4.788 -0.288 RESID 3 (M): CA 55.524 55.524 55.198 0.326 RESID 3 (M): H 8.398 8.398 8.922 -0.524 RESID 4 (I): N 122.503 122.503 119.146 3.357 RESID 4 (I): HA 4.205 4.205 4.912 -0.707 RESID 4 (I): CA 60.941 60.941 60.199 0.742 RESID 4 (I): CB 38.817 38.817 41.635 -2.818 RESID 4 (I): H 8.162 8.162 8.529 -0.367 RESID 5 (T): N 121.702 121.702 115.580 6.122 RESID 5 (T): HA 4.582 4.582 4.545 0.037 RESID 5 (T): CA 59.724 59.724 60.442 -0.718 RESID 5 (T): CB 69.776 69.776 68.553 1.223 RESID 5 (T): H 8.278 8.278 8.262 0.016 RESID 6 (P): HA 4.415 4.415 4.628 -0.213 RESID 6 (P): CA 63.232 63.232 62.934 0.298 RESID 6 (P): CB 32.443 32.443 32.757 -0.313 RESID 7 (S): N 116.292 116.292 115.549 0.743 RESID 7 (S): HA 4.467 4.467 4.536 -0.069 RESID 7 (S): CA 58.535 58.535 58.330 0.205 RESID 7 (S): H 8.337 8.337 8.387 -0.050 RESID 8 (C): N 119.603 119.603 118.614 0.989 RESID 8 (C): HA 4.791 4.791 4.627 0.164 RESID 8 (C): CA 52.736 52.736 58.609 -5.873 RESID 8 (C): CB 40.977 40.977 29.284 11.693 RESID 8 (C): H 8.381 8.381 7.896 0.485 RESID 9 (Q): N 121.666 121.666 122.033 -0.367 RESID 9 (Q): HA 4.189 4.189 4.568 -0.379 RESID 9 (Q): CA 55.411 55.411 55.178 0.233 RESID 9 (Q): CB 29.646 29.646 32.251 -2.605 RESID 9 (Q): H 8.849 8.849 8.402 0.447 RESID 10 (K): N 121.116 121.116 118.037 3.079 RESID 10 (K): HA 4.147 4.147 4.048 0.099 RESID 10 (K): CA 58.495 58.495 56.867 1.627 RESID 10 (K): CB 32.243 32.243 31.824 0.419 RESID 10 (K): H 8.404 8.404 8.476 -0.072 RESID 11 (G): N 112.504 112.504 105.075 7.429 RESID 11 (G): CA 45.286 45.286 46.079 -0.793 RESID 11 (G): H 9.046 9.046 8.539 0.507 RESID 12 (Y): N 122.192 122.192 119.669 2.523 RESID 12 (Y): HA 5.310 5.310 4.749 0.561 RESID 12 (Y): CA 56.384 56.384 59.485 -3.101 RESID 12 (Y): CB 41.083 41.083 39.300 1.783 RESID 12 (Y): H 8.449 8.449 7.704 0.745 RESID 13 (F): N 119.921 119.921 117.128 2.793 RESID 13 (F): HA 5.214 5.214 5.044 0.170 RESID 13 (F): CA 54.578 54.578 54.018 0.560 RESID 13 (F): CB 41.184 41.184 40.737 0.447 RESID 13 (F): H 9.541 9.541 8.390 1.151 RESID 14 (P): HA 5.064 5.064 4.708 0.356 RESID 14 (P): CA 62.163 62.163 61.659 0.504 RESID 14 (P): CB 32.885 32.885 32.024 0.861 RESID 15 (C): N 119.902 119.902 123.174 -3.272 RESID 15 (C): HA 4.827 4.827 3.896 0.931 RESID 15 (C): CA 55.136 55.136 60.166 -5.030 RESID 15 (C): CB 38.087 38.087 24.479 13.608 RESID 15 (C): H 8.183 8.183 8.353 -0.170 RESID 16 (G): N 112.243 112.243 114.653 -2.410 RESID 16 (G): CA 47.158 47.158 47.203 -0.045 RESID 16 (G): H 8.055 8.055 8.662 -0.607 RESID 17 (N): N 123.356 123.356 121.909 1.447 RESID 17 (N): HA 4.585 4.585 4.769 -0.184 RESID 17 (N): CA 53.554 53.554 52.759 0.795 RESID 17 (N): CB 38.014 38.014 40.151 -2.137 RESID 17 (N): H 8.674 8.674 8.186 0.488 RESID 18 (L): N 119.935 119.935 120.706 -0.771 RESID 18 (L): HA 4.493 4.493 4.284 0.209 RESID 18 (L): CA 54.336 54.336 55.761 -1.425 RESID 18 (L): CB 43.055 43.055 42.559 0.496 RESID 18 (L): H 7.693 7.693 7.808 -0.115 RESID 19 (T): N 113.712 113.712 111.815 1.897 RESID 19 (T): HA 4.074 4.074 4.305 -0.231 RESID 19 (T): CA 61.657 61.657 61.457 0.200 RESID 19 (T): CB 68.103 68.103 68.530 -0.427 RESID 19 (T): H 8.202 8.202 8.197 0.005 RESID 20 (K): N 123.274 123.274 121.607 1.667 RESID 20 (K): HA 4.259 4.259 4.383 -0.124 RESID 20 (K): CA 56.532 56.532 55.594 0.938 RESID 20 (K): CB 34.993 34.993 34.118 0.875 RESID 20 (K): H 7.480 7.480 7.551 -0.071 RESID 21 (C): N 123.003 123.003 120.257 2.746 RESID 21 (C): HA 5.326 5.326 5.201 0.125 RESID 21 (C): CA 54.861 54.861 58.304 -3.443 RESID 21 (C): CB 45.734 45.734 28.044 17.690 RESID 21 (C): H 8.489 8.489 8.569 -0.080 RESID 22 (L): N 122.788 122.788 127.201 -4.413 RESID 22 (L): HA 4.898 4.898 4.759 0.139 RESID 22 (L): CA 51.452 51.452 52.699 -1.247 RESID 22 (L): CB 45.053 45.053 44.082 0.971 RESID 22 (L): H 8.853 8.853 8.513 0.340 RESID 23 (P): HA 3.599 3.599 2.681 0.918 RESID 23 (P): CA 62.649 62.649 61.793 0.856 RESID 23 (P): CB 31.974 31.974 32.347 -0.373 RESID 24 (R): N 121.052 121.052 118.898 2.154 RESID 24 (R): HA 4.047 4.047 4.331 -0.284 RESID 24 (R): CA 59.718 59.718 58.566 1.152 RESID 24 (R): CB 29.989 29.989 29.173 0.816 RESID 24 (R): H 8.029 8.029 8.380 -0.351 RESID 25 (A): N 121.473 121.473 121.010 0.463 RESID 25 (A): HA 4.107 4.107 4.284 -0.177 RESID 25 (A): CA 54.816 54.816 53.444 1.372 RESID 25 (A): H 8.513 8.513 8.267 0.246 RESID 26 (F): N 112.036 112.036 114.980 -2.944 RESID 26 (F): HA 4.940 4.940 4.221 0.719 RESID 26 (F): CA 56.391 56.391 57.829 -1.438 RESID 26 (F): CB 37.612 37.612 38.398 -0.786 RESID 26 (F): H 7.973 7.973 7.399 0.574 RESID 27 (H): N 125.821 125.821 120.644 5.177 RESID 27 (H): HA 4.719 4.719 3.487 1.232 RESID 27 (H): CB 28.429 28.429 28.117 0.312 RESID 27 (H): H 8.535 8.535 7.240 1.295 RESID 28 (C): N 125.400 125.400 125.083 0.317 RESID 28 (C): HA 4.683 4.683 4.032 0.651 RESID 28 (C): CA 56.365 56.365 59.719 -3.354 RESID 28 (C): CB 36.346 36.346 25.119 11.227 RESID 28 (C): H 8.840 8.840 8.158 0.682 RESID 29 (D): N 120.999 120.999 123.652 -2.653 RESID 29 (D): HA 4.806 4.806 4.557 0.249 RESID 29 (D): CA 52.838 52.838 54.562 -1.724 RESID 29 (D): CB 41.416 41.416 42.235 -0.819 RESID 29 (D): H 9.539 9.539 8.503 1.036 RESID 30 (G): N 110.119 110.119 107.228 2.891 RESID 30 (G): CA 45.588 45.588 45.044 0.544 RESID 30 (G): H 9.267 9.267 8.454 0.813 RESID 31 (K): N 115.357 115.357 120.318 -4.961 RESID 31 (K): HA 4.756 4.756 4.605 0.151 RESID 31 (K): CB 35.004 35.004 34.416 0.588 RESID 31 (K): H 7.306 7.306 7.712 -0.406 RESID 32 (D): N 125.726 125.726 121.056 4.670 RESID 32 (D): HA 4.684 4.684 4.576 0.108 RESID 32 (D): CA 53.708 53.708 55.527 -1.819 RESID 32 (D): CB 39.743 39.743 41.056 -1.313 RESID 32 (D): H 9.038 9.038 8.501 0.537 RESID 33 (D): N 128.314 128.314 121.929 6.385 RESID 33 (D): HA 4.629 4.629 4.758 -0.129 RESID 33 (D): CA 55.622 55.622 54.774 0.848 RESID 33 (D): CB 44.786 44.786 42.164 2.622 RESID 33 (D): H 10.711 10.711 8.848 1.863 RESID 34 (C): N 119.401 119.401 119.236 0.165 RESID 34 (C): HA 4.369 4.369 4.404 -0.035 RESID 34 (C): CA 58.015 58.015 60.037 -2.022 RESID 34 (C): CB 41.263 41.263 29.276 11.987 RESID 34 (C): H 8.882 8.882 8.765 0.117 RESID 35 (G): N 111.158 111.158 106.993 4.165 RESID 35 (G): CA 45.053 45.053 45.635 -0.581 RESID 35 (G): H 9.647 9.647 8.420 1.227 RESID 36 (N): N 116.001 116.001 120.235 -4.234 RESID 36 (N): HA 4.884 4.884 4.772 0.112 RESID 36 (N): CA 51.306 51.306 53.049 -1.743 RESID 36 (N): CB 39.160 39.160 39.300 -0.140 RESID 36 (N): H 7.280 7.280 8.341 -1.061 RESID 37 (G): N 110.006 110.006 106.858 3.148 RESID 37 (G): CA 45.682 45.682 45.370 0.312 RESID 37 (G): H 9.215 9.215 8.628 0.587 RESID 38 (A): N 122.734 122.734 122.143 0.591 RESID 38 (A): HA 4.101 4.101 4.501 -0.400 RESID 38 (A): CA 55.880 55.880 52.163 3.717 RESID 38 (A): CB 19.138 19.138 19.989 -0.851 RESID 38 (A): H 7.953 7.953 8.119 -0.166 RESID 39 (D): N 110.255 110.255 119.109 -8.854 RESID 39 (D): HA 4.483 4.483 4.715 -0.232 RESID 39 (D): CA 54.468 54.468 56.605 -2.137 RESID 39 (D): CB 39.769 39.769 40.101 -0.332 RESID 39 (D): H 10.386 10.386 8.997 1.389 RESID 40 (E): N 117.907 117.907 118.686 -0.779 RESID 40 (E): HA 4.662 4.662 4.120 0.542 RESID 40 (E): CA 54.354 54.354 58.529 -4.175 RESID 40 (E): CB 30.233 30.233 29.519 0.714 RESID 40 (E): H 7.679 7.679 8.766 -1.087 RESID 41 (E): N 120.082 120.082 118.097 1.985 RESID 41 (E): HA 4.342 4.342 4.298 0.044 RESID 41 (E): CA 55.849 55.849 56.232 -0.383 RESID 41 (E): CB 31.532 31.532 30.130 1.402 RESID 41 (E): H 6.964 6.964 7.752 -0.788 RESID 42 (N): N 117.487 117.487 114.506 2.981 RESID 42 (N): HA 4.497 4.497 4.410 0.087 RESID 42 (N): CB 37.147 37.147 37.227 -0.080 RESID 42 (N): H 9.008 9.008 8.825 0.183 RESID 43 (C): N 117.347 117.347 114.953 2.394 RESID 43 (C): HA 4.602 4.602 4.582 0.020 RESID 43 (C): CA 55.003 55.003 58.509 -3.506 RESID 43 (C): CB 39.436 39.436 27.565 11.871 RESID 43 (C): H 8.294 8.294 8.195 0.099 N HA C CA CB H RESID 3 (M): -2.330 -0.288 ----- 0.326 ----- -0.524 RESID 4 (I): 3.357 -0.707 ----- 0.742 -2.818 -0.367 RESID 5 (T): 6.122 0.037 ----- -0.718 1.223 0.016 RESID 6 (P): ----- -0.213 ----- 0.298 -0.313 ----- RESID 7 (S): 0.743 -0.069 ----- 0.205 ----- -0.050 RESID 8 (C): 0.989 0.164 ----- -5.873 11.693 0.485 RESID 9 (Q): -0.367 -0.379 ----- 0.233 -2.605 0.447 RESID 10 (K): 3.079 0.099 ----- 1.627 0.419 -0.072 RESID 11 (G): 7.429 ----- ----- -0.793 ----- 0.507 RESID 12 (Y): 2.523 0.561 ----- -3.101 1.783 0.745 RESID 13 (F): 2.793 0.170 ----- 0.560 0.447 1.151 RESID 14 (P): ----- 0.356 ----- 0.504 0.861 ----- RESID 15 (C): -3.272 0.931 ----- -5.030 13.608 -0.170 RESID 16 (G): -2.410 ----- ----- -0.045 ----- -0.607 RESID 17 (N): 1.447 -0.184 ----- 0.795 -2.137 0.488 RESID 18 (L): -0.771 0.209 ----- -1.425 0.496 -0.115 RESID 19 (T): 1.897 -0.231 ----- 0.200 -0.427 0.005 RESID 20 (K): 1.667 -0.124 ----- 0.938 0.875 -0.071 RESID 21 (C): 2.746 0.125 ----- -3.443 17.690 -0.080 RESID 22 (L): -4.413 0.139 ----- -1.247 0.971 0.340 RESID 23 (P): ----- 0.918 ----- 0.856 -0.373 ----- RESID 24 (R): 2.154 -0.284 ----- 1.152 0.816 -0.351 RESID 25 (A): 0.463 -0.177 ----- 1.372 ----- 0.246 RESID 26 (F): -2.944 0.719 ----- -1.438 -0.786 0.574 RESID 27 (H): 5.177 1.232 ----- ----- 0.312 1.295 RESID 28 (C): 0.317 0.651 ----- -3.354 11.227 0.682 RESID 29 (D): -2.653 0.249 ----- -1.724 -0.819 1.036 RESID 30 (G): 2.891 ----- ----- 0.544 ----- 0.813 RESID 31 (K): -4.961 0.151 ----- ----- 0.588 -0.406 RESID 32 (D): 4.670 0.108 ----- -1.819 -1.313 0.537 RESID 33 (D): 6.385 -0.129 ----- 0.848 2.622 1.863 RESID 34 (C): 0.165 -0.035 ----- -2.022 11.987 0.117 RESID 35 (G): 4.165 ----- ----- -0.581 ----- 1.227 RESID 36 (N): -4.234 0.112 ----- -1.743 -0.140 -1.061 RESID 37 (G): 3.148 ----- ----- 0.312 ----- 0.587 RESID 38 (A): 0.591 -0.400 ----- 3.717 -0.851 -0.166 RESID 39 (D): -8.854 -0.232 ----- -2.137 -0.332 1.389 RESID 40 (E): -0.779 0.542 ----- -4.175 0.714 -1.087 RESID 41 (E): 1.985 0.044 ----- -0.383 1.402 -0.788 RESID 42 (N): 2.981 0.087 ----- ----- -0.080 0.183 RESID 43 (C): 2.394 0.020 ----- -3.506 11.871 0.099 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 38 Average Difference: -0.902 +/- 3.458 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 47 Average Difference: -0.120 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 39 Average Difference: 0.752 +/- 1.986 ppm DATA CS_STAT_INFO CB RMS: 5.655 ppm Count: 34 Average Difference: -2.299 +/- 5.245 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 38 Average Difference: -0.235 +/- 0.673 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.572 -0.122 RESID 2 (S): CA 58.088 58.088 58.337 -0.249 RESID 2 (S): CB 64.021 64.021 63.934 0.087 RESID 3 (M): N 122.320 122.320 123.114 -0.794 RESID 3 (M): HA 4.500 4.500 4.663 -0.163 RESID 3 (M): CA 55.524 55.524 54.941 0.583 RESID 3 (M): H 8.398 8.398 8.012 0.386 RESID 4 (I): N 122.503 122.503 120.242 2.261 RESID 4 (I): HA 4.205 4.205 4.595 -0.390 RESID 4 (I): CA 60.941 60.941 61.300 -0.359 RESID 4 (I): CB 38.817 38.817 39.517 -0.700 RESID 4 (I): H 8.162 8.162 8.117 0.045 RESID 5 (T): N 121.702 121.702 115.996 5.706 RESID 5 (T): HA 4.582 4.582 4.569 0.013 RESID 5 (T): CA 59.724 59.724 59.822 -0.098 RESID 5 (T): CB 69.776 69.776 68.400 1.376 RESID 5 (T): H 8.278 8.278 8.337 -0.059 RESID 6 (P): HA 4.415 4.415 4.580 -0.165 RESID 6 (P): CA 63.232 63.232 62.596 0.636 RESID 6 (P): CB 32.443 32.443 32.634 -0.191 RESID 7 (S): N 116.292 116.292 114.692 1.600 RESID 7 (S): HA 4.467 4.467 4.396 0.071 RESID 7 (S): CA 58.535 58.535 57.979 0.556 RESID 7 (S): H 8.337 8.337 8.209 0.128 RESID 8 (C): N 119.603 119.603 117.696 1.907 RESID 8 (C): HA 4.791 4.791 4.505 0.286 RESID 8 (C): CA 52.736 52.736 57.986 -5.250 RESID 8 (C): CB 40.977 40.977 29.729 11.248 RESID 8 (C): H 8.381 8.381 7.721 0.660 RESID 9 (Q): N 121.666 121.666 119.705 1.961 RESID 9 (Q): HA 4.189 4.189 3.916 0.273 RESID 9 (Q): CA 55.411 55.411 56.732 -1.321 RESID 9 (Q): CB 29.646 29.646 28.981 0.665 RESID 9 (Q): H 8.849 8.849 8.691 0.158 RESID 10 (K): N 121.116 121.116 118.972 2.144 RESID 10 (K): HA 4.147 4.147 4.021 0.126 RESID 10 (K): CA 58.495 58.495 56.922 1.573 RESID 10 (K): CB 32.243 32.243 30.867 1.376 RESID 10 (K): H 8.404 8.404 8.708 -0.304 RESID 11 (G): N 112.504 112.504 104.515 7.989 RESID 11 (G): CA 45.286 45.286 45.097 0.189 RESID 11 (G): H 9.046 9.046 8.326 0.720 RESID 12 (Y): N 122.192 122.192 122.442 -0.250 RESID 12 (Y): HA 5.310 5.310 5.205 0.105 RESID 12 (Y): CA 56.384 56.384 58.574 -2.190 RESID 12 (Y): CB 41.083 41.083 39.543 1.540 RESID 12 (Y): H 8.449 8.449 7.583 0.866 RESID 13 (F): N 119.921 119.921 117.632 2.289 RESID 13 (F): HA 5.214 5.214 5.033 0.181 RESID 13 (F): CA 54.578 54.578 54.558 0.020 RESID 13 (F): CB 41.184 41.184 40.523 0.661 RESID 13 (F): H 9.541 9.541 8.447 1.094 RESID 14 (P): HA 5.064 5.064 4.683 0.381 RESID 14 (P): CA 62.163 62.163 61.684 0.479 RESID 14 (P): CB 32.885 32.885 32.005 0.880 RESID 15 (C): N 119.902 119.902 123.278 -3.376 RESID 15 (C): HA 4.827 4.827 3.875 0.952 RESID 15 (C): CA 55.136 55.136 60.148 -5.012 RESID 15 (C): CB 38.087 38.087 24.432 13.655 RESID 15 (C): H 8.183 8.183 8.368 -0.185 RESID 16 (G): N 112.243 112.243 114.974 -2.731 RESID 16 (G): CA 47.158 47.158 47.238 -0.080 RESID 16 (G): H 8.055 8.055 8.669 -0.614 RESID 17 (N): N 123.356 123.356 121.764 1.592 RESID 17 (N): HA 4.585 4.585 4.870 -0.285 RESID 17 (N): CA 53.554 53.554 52.781 0.773 RESID 17 (N): CB 38.014 38.014 39.934 -1.920 RESID 17 (N): H 8.674 8.674 8.363 0.311 RESID 18 (L): N 119.935 119.935 120.717 -0.782 RESID 18 (L): HA 4.493 4.493 4.304 0.189 RESID 18 (L): CA 54.336 54.336 55.736 -1.400 RESID 18 (L): CB 43.055 43.055 42.576 0.479 RESID 18 (L): H 7.693 7.693 7.840 -0.147 RESID 19 (T): N 113.712 113.712 112.204 1.508 RESID 19 (T): HA 4.074 4.074 4.318 -0.244 RESID 19 (T): CA 61.657 61.657 61.160 0.497 RESID 19 (T): CB 68.103 68.103 68.447 -0.344 RESID 19 (T): H 8.202 8.202 8.194 0.008 RESID 20 (K): N 123.274 123.274 122.016 1.258 RESID 20 (K): HA 4.259 4.259 4.333 -0.074 RESID 20 (K): CA 56.532 56.532 56.103 0.429 RESID 20 (K): CB 34.993 34.993 33.710 1.283 RESID 20 (K): H 7.480 7.480 7.589 -0.109 RESID 21 (C): N 123.003 123.003 120.376 2.627 RESID 21 (C): HA 5.326 5.326 5.187 0.139 RESID 21 (C): CA 54.861 54.861 58.291 -3.430 RESID 21 (C): CB 45.734 45.734 27.951 17.784 RESID 21 (C): H 8.489 8.489 8.561 -0.072 RESID 22 (L): N 122.788 122.788 127.395 -4.607 RESID 22 (L): HA 4.898 4.898 4.765 0.133 RESID 22 (L): CA 51.452 51.452 52.711 -1.259 RESID 22 (L): CB 45.053 45.053 44.126 0.927 RESID 22 (L): H 8.853 8.853 8.481 0.372 RESID 23 (P): HA 3.599 3.599 2.683 0.916 RESID 23 (P): CA 62.649 62.649 61.730 0.919 RESID 23 (P): CB 31.974 31.974 32.174 -0.200 RESID 24 (R): N 121.052 121.052 119.232 1.820 RESID 24 (R): HA 4.047 4.047 4.367 -0.320 RESID 24 (R): CA 59.718 59.718 58.661 1.057 RESID 24 (R): CB 29.989 29.989 29.176 0.813 RESID 24 (R): H 8.029 8.029 8.332 -0.303 RESID 25 (A): N 121.473 121.473 121.029 0.444 RESID 25 (A): HA 4.107 4.107 4.278 -0.171 RESID 25 (A): CA 54.816 54.816 53.463 1.353 RESID 25 (A): H 8.513 8.513 8.262 0.251 RESID 26 (F): N 112.036 112.036 115.869 -3.833 RESID 26 (F): HA 4.940 4.940 4.163 0.777 RESID 26 (F): CA 56.391 56.391 57.976 -1.585 RESID 26 (F): CB 37.612 37.612 38.505 -0.893 RESID 26 (F): H 7.973 7.973 7.359 0.614 RESID 27 (H): N 125.821 125.821 120.544 5.277 RESID 27 (H): HA 4.719 4.719 3.458 1.261 RESID 27 (H): CB 28.429 28.429 28.665 -0.236 RESID 27 (H): H 8.535 8.535 7.167 1.368 RESID 28 (C): N 125.400 125.400 124.527 0.873 RESID 28 (C): HA 4.683 4.683 4.117 0.566 RESID 28 (C): CA 56.365 56.365 59.598 -3.233 RESID 28 (C): CB 36.346 36.346 24.755 11.591 RESID 28 (C): H 8.840 8.840 8.386 0.454 RESID 29 (D): N 120.999 120.999 123.801 -2.802 RESID 29 (D): HA 4.806 4.806 4.519 0.287 RESID 29 (D): CA 52.838 52.838 54.609 -1.771 RESID 29 (D): CB 41.416 41.416 42.178 -0.762 RESID 29 (D): H 9.539 9.539 8.549 0.990 RESID 30 (G): N 110.119 110.119 107.038 3.081 RESID 30 (G): CA 45.588 45.588 44.893 0.695 RESID 30 (G): H 9.267 9.267 8.453 0.814 RESID 31 (K): N 115.357 115.357 119.852 -4.495 RESID 31 (K): HA 4.756 4.756 4.639 0.117 RESID 31 (K): CB 35.004 35.004 34.523 0.481 RESID 31 (K): H 7.306 7.306 8.107 -0.801 RESID 32 (D): N 125.726 125.726 121.133 4.593 RESID 32 (D): HA 4.684 4.684 4.608 0.076 RESID 32 (D): CA 53.708 53.708 55.486 -1.778 RESID 32 (D): CB 39.743 39.743 41.066 -1.323 RESID 32 (D): H 9.038 9.038 8.512 0.526 RESID 33 (D): N 128.314 128.314 121.909 6.405 RESID 33 (D): HA 4.629 4.629 4.775 -0.146 RESID 33 (D): CA 55.622 55.622 54.767 0.855 RESID 33 (D): CB 44.786 44.786 42.309 2.477 RESID 33 (D): H 10.711 10.711 8.927 1.784 RESID 34 (C): N 119.401 119.401 119.044 0.357 RESID 34 (C): HA 4.369 4.369 4.440 -0.071 RESID 34 (C): CA 58.015 58.015 59.645 -1.630 RESID 34 (C): CB 41.263 41.263 29.419 11.844 RESID 34 (C): H 8.882 8.882 8.722 0.160 RESID 35 (G): N 111.158 111.158 107.597 3.561 RESID 35 (G): CA 45.053 45.053 45.755 -0.702 RESID 35 (G): H 9.647 9.647 8.376 1.271 RESID 36 (N): N 116.001 116.001 119.870 -3.869 RESID 36 (N): HA 4.884 4.884 4.738 0.146 RESID 36 (N): CA 51.306 51.306 52.936 -1.630 RESID 36 (N): CB 39.160 39.160 38.771 0.389 RESID 36 (N): H 7.280 7.280 8.402 -1.122 RESID 37 (G): N 110.006 110.006 107.557 2.449 RESID 37 (G): CA 45.682 45.682 45.072 0.610 RESID 37 (G): H 9.215 9.215 8.332 0.883 RESID 38 (A): N 122.734 122.734 122.448 0.286 RESID 38 (A): HA 4.101 4.101 4.516 -0.415 RESID 38 (A): CA 55.880 55.880 52.802 3.078 RESID 38 (A): CB 19.138 19.138 19.878 -0.740 RESID 38 (A): H 7.953 7.953 7.859 0.094 RESID 39 (D): N 110.255 110.255 120.106 -9.851 RESID 39 (D): HA 4.483 4.483 4.715 -0.232 RESID 39 (D): CA 54.468 54.468 57.038 -2.570 RESID 39 (D): CB 39.769 39.769 40.515 -0.746 RESID 39 (D): H 10.386 10.386 8.788 1.598 RESID 40 (E): N 117.907 117.907 118.429 -0.522 RESID 40 (E): HA 4.662 4.662 4.110 0.552 RESID 40 (E): CA 54.354 54.354 58.543 -4.189 RESID 40 (E): CB 30.233 30.233 29.517 0.716 RESID 40 (E): H 7.679 7.679 8.687 -1.008 RESID 41 (E): N 120.082 120.082 118.441 1.641 RESID 41 (E): HA 4.342 4.342 4.228 0.114 RESID 41 (E): CA 55.849 55.849 57.066 -1.217 RESID 41 (E): CB 31.532 31.532 30.157 1.375 RESID 41 (E): H 6.964 6.964 7.719 -0.755 RESID 42 (N): N 117.487 117.487 114.890 2.597 RESID 42 (N): HA 4.497 4.497 4.383 0.114 RESID 42 (N): CB 37.147 37.147 37.905 -0.758 RESID 42 (N): H 9.008 9.008 8.853 0.155 RESID 43 (C): N 117.347 117.347 116.084 1.263 RESID 43 (C): HA 4.602 4.602 4.732 -0.130 RESID 43 (C): CA 55.003 55.003 58.334 -3.331 RESID 43 (C): CB 39.436 39.436 27.160 12.276 RESID 43 (C): H 8.294 8.294 8.124 0.170 N HA C CA CB H RESID 3 (M): -0.794 -0.163 ----- 0.583 ----- 0.386 RESID 4 (I): 2.261 -0.390 ----- -0.359 -0.700 0.045 RESID 5 (T): 5.706 0.013 ----- -0.098 1.376 -0.059 RESID 6 (P): ----- -0.165 ----- 0.636 -0.191 ----- RESID 7 (S): 1.600 0.071 ----- 0.556 ----- 0.128 RESID 8 (C): 1.907 0.286 ----- -5.250 11.248 0.660 RESID 9 (Q): 1.961 0.273 ----- -1.321 0.665 0.158 RESID 10 (K): 2.144 0.126 ----- 1.573 1.376 -0.304 RESID 11 (G): 7.989 ----- ----- 0.189 ----- 0.720 RESID 12 (Y): -0.250 0.105 ----- -2.190 1.540 0.866 RESID 13 (F): 2.289 0.181 ----- 0.020 0.661 1.094 RESID 14 (P): ----- 0.381 ----- 0.479 0.880 ----- RESID 15 (C): -3.376 0.952 ----- -5.012 13.655 -0.185 RESID 16 (G): -2.731 ----- ----- -0.080 ----- -0.614 RESID 17 (N): 1.592 -0.285 ----- 0.773 -1.920 0.311 RESID 18 (L): -0.782 0.189 ----- -1.400 0.479 -0.147 RESID 19 (T): 1.508 -0.244 ----- 0.497 -0.344 0.008 RESID 20 (K): 1.258 -0.074 ----- 0.429 1.283 -0.109 RESID 21 (C): 2.627 0.139 ----- -3.430 17.784 -0.072 RESID 22 (L): -4.607 0.133 ----- -1.259 0.927 0.372 RESID 23 (P): ----- 0.916 ----- 0.919 -0.200 ----- RESID 24 (R): 1.820 -0.320 ----- 1.057 0.813 -0.303 RESID 25 (A): 0.444 -0.171 ----- 1.353 ----- 0.251 RESID 26 (F): -3.833 0.777 ----- -1.585 -0.893 0.614 RESID 27 (H): 5.277 1.261 ----- ----- -0.236 1.368 RESID 28 (C): 0.873 0.566 ----- -3.233 11.591 0.454 RESID 29 (D): -2.802 0.287 ----- -1.771 -0.762 0.990 RESID 30 (G): 3.081 ----- ----- 0.695 ----- 0.814 RESID 31 (K): -4.495 0.117 ----- ----- 0.481 -0.801 RESID 32 (D): 4.593 0.076 ----- -1.778 -1.323 0.526 RESID 33 (D): 6.405 -0.146 ----- 0.855 2.477 1.784 RESID 34 (C): 0.357 -0.071 ----- -1.630 11.844 0.160 RESID 35 (G): 3.561 ----- ----- -0.702 ----- 1.271 RESID 36 (N): -3.869 0.146 ----- -1.630 0.389 -1.122 RESID 37 (G): 2.449 ----- ----- 0.610 ----- 0.883 RESID 38 (A): 0.286 -0.415 ----- 3.078 -0.740 0.094 RESID 39 (D): -9.851 -0.232 ----- -2.570 -0.746 1.598 RESID 40 (E): -0.522 0.552 ----- -4.189 0.716 -1.008 RESID 41 (E): 1.641 0.114 ----- -1.217 1.375 -0.755 RESID 42 (N): 2.597 0.114 ----- ----- -0.758 0.155 RESID 43 (C): 1.263 -0.130 ----- -3.331 12.276 0.170 DATA CS_STAT_INFO N RMS: 3.497 ppm Count: 38 Average Difference: -0.778 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 47 Average Difference: -0.149 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.001 ppm Count: 39 Average Difference: 0.769 +/- 1.872 ppm DATA CS_STAT_INFO CB RMS: 5.646 ppm Count: 34 Average Difference: -2.503 +/- 5.137 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 38 Average Difference: -0.274 +/- 0.683 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.220 0.230 RESID 2 (S): CA 58.088 58.088 58.643 -0.555 RESID 2 (S): CB 64.021 64.021 63.391 0.630 RESID 3 (M): N 122.320 122.320 122.315 0.005 RESID 3 (M): HA 4.500 4.500 4.702 -0.202 RESID 3 (M): CA 55.524 55.524 55.099 0.425 RESID 3 (M): H 8.398 8.398 8.055 0.343 RESID 4 (I): N 122.503 122.503 121.273 1.230 RESID 4 (I): HA 4.205 4.205 4.661 -0.456 RESID 4 (I): CA 60.941 60.941 61.294 -0.353 RESID 4 (I): CB 38.817 38.817 39.822 -1.005 RESID 4 (I): H 8.162 8.162 8.423 -0.261 RESID 5 (T): N 121.702 121.702 118.444 3.258 RESID 5 (T): HA 4.582 4.582 4.631 -0.049 RESID 5 (T): CA 59.724 59.724 60.059 -0.336 RESID 5 (T): CB 69.776 69.776 68.549 1.228 RESID 5 (T): H 8.278 8.278 8.454 -0.176 RESID 6 (P): HA 4.415 4.415 4.649 -0.234 RESID 6 (P): CA 63.232 63.232 62.749 0.483 RESID 6 (P): CB 32.443 32.443 32.619 -0.176 RESID 7 (S): N 116.292 116.292 114.429 1.863 RESID 7 (S): HA 4.467 4.467 4.577 -0.110 RESID 7 (S): CA 58.535 58.535 58.123 0.412 RESID 7 (S): H 8.337 8.337 8.458 -0.121 RESID 8 (C): N 119.603 119.603 119.870 -0.267 RESID 8 (C): HA 4.791 4.791 4.560 0.231 RESID 8 (C): CA 52.736 52.736 58.611 -5.875 RESID 8 (C): CB 40.977 40.977 29.346 11.631 RESID 8 (C): H 8.381 8.381 7.829 0.552 RESID 9 (Q): N 121.666 121.666 122.147 -0.481 RESID 9 (Q): HA 4.189 4.189 4.588 -0.399 RESID 9 (Q): CA 55.411 55.411 54.977 0.434 RESID 9 (Q): CB 29.646 29.646 32.001 -2.354 RESID 9 (Q): H 8.849 8.849 8.459 0.390 RESID 10 (K): N 121.116 121.116 118.714 2.402 RESID 10 (K): HA 4.147 4.147 4.046 0.101 RESID 10 (K): CA 58.495 58.495 57.040 1.455 RESID 10 (K): CB 32.243 32.243 32.411 -0.168 RESID 10 (K): H 8.404 8.404 8.568 -0.164 RESID 11 (G): N 112.504 112.504 104.854 7.650 RESID 11 (G): CA 45.286 45.286 46.254 -0.968 RESID 11 (G): H 9.046 9.046 8.545 0.501 RESID 12 (Y): N 122.192 122.192 119.688 2.504 RESID 12 (Y): HA 5.310 5.310 4.749 0.561 RESID 12 (Y): CA 56.384 56.384 59.482 -3.098 RESID 12 (Y): CB 41.083 41.083 39.287 1.796 RESID 12 (Y): H 8.449 8.449 7.715 0.734 RESID 13 (F): N 119.921 119.921 117.106 2.815 RESID 13 (F): HA 5.214 5.214 5.044 0.170 RESID 13 (F): CA 54.578 54.578 54.012 0.566 RESID 13 (F): CB 41.184 41.184 40.718 0.466 RESID 13 (F): H 9.541 9.541 8.387 1.154 RESID 14 (P): HA 5.064 5.064 4.707 0.357 RESID 14 (P): CA 62.163 62.163 61.662 0.501 RESID 14 (P): CB 32.885 32.885 32.029 0.856 RESID 15 (C): N 119.902 119.902 123.186 -3.284 RESID 15 (C): HA 4.827 4.827 3.880 0.947 RESID 15 (C): CA 55.136 55.136 60.131 -4.995 RESID 15 (C): CB 38.087 38.087 24.397 13.690 RESID 15 (C): H 8.183 8.183 8.352 -0.169 RESID 16 (G): N 112.243 112.243 115.700 -3.457 RESID 16 (G): CA 47.158 47.158 47.287 -0.129 RESID 16 (G): H 8.055 8.055 8.698 -0.643 RESID 17 (N): N 123.356 123.356 122.360 0.996 RESID 17 (N): HA 4.585 4.585 4.870 -0.285 RESID 17 (N): CA 53.554 53.554 52.796 0.758 RESID 17 (N): CB 38.014 38.014 39.916 -1.902 RESID 17 (N): H 8.674 8.674 8.149 0.525 RESID 18 (L): N 119.935 119.935 121.002 -1.067 RESID 18 (L): HA 4.493 4.493 4.274 0.219 RESID 18 (L): CA 54.336 54.336 55.551 -1.215 RESID 18 (L): CB 43.055 43.055 42.564 0.491 RESID 18 (L): H 7.693 7.693 7.752 -0.059 RESID 19 (T): N 113.712 113.712 111.669 2.043 RESID 19 (T): HA 4.074 4.074 4.310 -0.236 RESID 19 (T): CA 61.657 61.657 61.569 0.088 RESID 19 (T): CB 68.103 68.103 68.572 -0.469 RESID 19 (T): H 8.202 8.202 8.190 0.012 RESID 20 (K): N 123.274 123.274 121.555 1.719 RESID 20 (K): HA 4.259 4.259 4.378 -0.119 RESID 20 (K): CA 56.532 56.532 55.633 0.899 RESID 20 (K): CB 34.993 34.993 34.035 0.958 RESID 20 (K): H 7.480 7.480 7.547 -0.067 RESID 21 (C): N 123.003 123.003 121.366 1.637 RESID 21 (C): HA 5.326 5.326 5.259 0.067 RESID 21 (C): CA 54.861 54.861 57.911 -3.050 RESID 21 (C): CB 45.734 45.734 28.078 17.656 RESID 21 (C): H 8.489 8.489 8.553 -0.064 RESID 22 (L): N 122.788 122.788 127.313 -4.525 RESID 22 (L): HA 4.898 4.898 4.831 0.067 RESID 22 (L): CA 51.452 51.452 52.323 -0.871 RESID 22 (L): CB 45.053 45.053 43.604 1.449 RESID 22 (L): H 8.853 8.853 8.502 0.351 RESID 23 (P): HA 3.599 3.599 2.691 0.908 RESID 23 (P): CA 62.649 62.649 61.805 0.844 RESID 23 (P): CB 31.974 31.974 32.344 -0.370 RESID 24 (R): N 121.052 121.052 118.853 2.199 RESID 24 (R): HA 4.047 4.047 4.327 -0.280 RESID 24 (R): CA 59.718 59.718 58.614 1.104 RESID 24 (R): CB 29.989 29.989 29.150 0.839 RESID 24 (R): H 8.029 8.029 8.376 -0.347 RESID 25 (A): N 121.473 121.473 121.009 0.464 RESID 25 (A): HA 4.107 4.107 4.274 -0.167 RESID 25 (A): CA 54.816 54.816 53.491 1.325 RESID 25 (A): H 8.513 8.513 8.283 0.230 RESID 26 (F): N 112.036 112.036 115.121 -3.085 RESID 26 (F): HA 4.940 4.940 4.219 0.721 RESID 26 (F): CA 56.391 56.391 57.820 -1.429 RESID 26 (F): CB 37.612 37.612 38.439 -0.827 RESID 26 (F): H 7.973 7.973 7.391 0.582 RESID 27 (H): N 125.821 125.821 120.715 5.106 RESID 27 (H): HA 4.719 4.719 3.479 1.240 RESID 27 (H): CB 28.429 28.429 28.142 0.287 RESID 27 (H): H 8.535 8.535 7.249 1.286 RESID 28 (C): N 125.400 125.400 125.137 0.263 RESID 28 (C): HA 4.683 4.683 4.033 0.650 RESID 28 (C): CA 56.365 56.365 59.789 -3.424 RESID 28 (C): CB 36.346 36.346 25.283 11.063 RESID 28 (C): H 8.840 8.840 8.131 0.709 RESID 29 (D): N 120.999 120.999 124.047 -3.048 RESID 29 (D): HA 4.806 4.806 4.568 0.238 RESID 29 (D): CA 52.838 52.838 54.398 -1.560 RESID 29 (D): CB 41.416 41.416 42.365 -0.949 RESID 29 (D): H 9.539 9.539 8.566 0.973 RESID 30 (G): N 110.119 110.119 107.511 2.608 RESID 30 (G): CA 45.588 45.588 44.934 0.654 RESID 30 (G): H 9.267 9.267 8.433 0.834 RESID 31 (K): N 115.357 115.357 120.907 -5.550 RESID 31 (K): HA 4.756 4.756 4.592 0.164 RESID 31 (K): CB 35.004 35.004 35.058 -0.054 RESID 31 (K): H 7.306 7.306 7.824 -0.518 RESID 32 (D): N 125.726 125.726 119.993 5.733 RESID 32 (D): HA 4.684 4.684 4.653 0.031 RESID 32 (D): CA 53.708 53.708 55.417 -1.709 RESID 32 (D): CB 39.743 39.743 40.935 -1.192 RESID 32 (D): H 9.038 9.038 8.524 0.514 RESID 33 (D): N 128.314 128.314 122.097 6.217 RESID 33 (D): HA 4.629 4.629 4.768 -0.139 RESID 33 (D): CA 55.622 55.622 55.147 0.475 RESID 33 (D): CB 44.786 44.786 42.233 2.554 RESID 33 (D): H 10.711 10.711 8.722 1.989 RESID 34 (C): N 119.401 119.401 118.221 1.180 RESID 34 (C): HA 4.369 4.369 4.465 -0.096 RESID 34 (C): CA 58.015 58.015 60.122 -2.107 RESID 34 (C): CB 41.263 41.263 29.433 11.830 RESID 34 (C): H 8.882 8.882 8.601 0.281 RESID 35 (G): N 111.158 111.158 107.421 3.737 RESID 35 (G): CA 45.053 45.053 45.822 -0.769 RESID 35 (G): H 9.647 9.647 8.434 1.213 RESID 36 (N): N 116.001 116.001 119.833 -3.832 RESID 36 (N): HA 4.884 4.884 4.737 0.147 RESID 36 (N): CA 51.306 51.306 52.970 -1.664 RESID 36 (N): CB 39.160 39.160 38.727 0.433 RESID 36 (N): H 7.280 7.280 8.396 -1.116 RESID 37 (G): N 110.006 110.006 107.504 2.502 RESID 37 (G): CA 45.682 45.682 45.044 0.638 RESID 37 (G): H 9.215 9.215 8.303 0.912 RESID 38 (A): N 122.734 122.734 122.659 0.075 RESID 38 (A): HA 4.101 4.101 4.597 -0.496 RESID 38 (A): CA 55.880 55.880 52.703 3.177 RESID 38 (A): CB 19.138 19.138 19.902 -0.764 RESID 38 (A): H 7.953 7.953 7.945 0.008 RESID 39 (D): N 110.255 110.255 120.015 -9.760 RESID 39 (D): HA 4.483 4.483 4.754 -0.271 RESID 39 (D): CA 54.468 54.468 56.674 -2.206 RESID 39 (D): CB 39.769 39.769 40.459 -0.689 RESID 39 (D): H 10.386 10.386 8.751 1.635 RESID 40 (E): N 117.907 117.907 118.346 -0.439 RESID 40 (E): HA 4.662 4.662 4.095 0.567 RESID 40 (E): CA 54.354 54.354 58.700 -4.346 RESID 40 (E): CB 30.233 30.233 29.564 0.669 RESID 40 (E): H 7.679 7.679 8.729 -1.050 RESID 41 (E): N 120.082 120.082 117.930 2.152 RESID 41 (E): HA 4.342 4.342 4.266 0.076 RESID 41 (E): CA 55.849 55.849 56.358 -0.509 RESID 41 (E): CB 31.532 31.532 30.145 1.387 RESID 41 (E): H 6.964 6.964 7.648 -0.684 RESID 42 (N): N 117.487 117.487 113.660 3.827 RESID 42 (N): HA 4.497 4.497 4.439 0.058 RESID 42 (N): CB 37.147 37.147 36.992 0.154 RESID 42 (N): H 9.008 9.008 8.763 0.245 RESID 43 (C): N 117.347 117.347 115.759 1.588 RESID 43 (C): HA 4.602 4.602 4.552 0.050 RESID 43 (C): CA 55.003 55.003 59.058 -4.055 RESID 43 (C): CB 39.436 39.436 26.532 12.904 RESID 43 (C): H 8.294 8.294 8.189 0.105 N HA C CA CB H RESID 3 (M): 0.005 -0.202 ----- 0.425 ----- 0.343 RESID 4 (I): 1.230 -0.456 ----- -0.353 -1.005 -0.261 RESID 5 (T): 3.258 -0.049 ----- -0.336 1.228 -0.176 RESID 6 (P): ----- -0.234 ----- 0.483 -0.176 ----- RESID 7 (S): 1.863 -0.110 ----- 0.412 ----- -0.121 RESID 8 (C): -0.267 0.231 ----- -5.875 11.631 0.552 RESID 9 (Q): -0.481 -0.399 ----- 0.434 -2.354 0.390 RESID 10 (K): 2.402 0.101 ----- 1.455 -0.168 -0.164 RESID 11 (G): 7.650 ----- ----- -0.968 ----- 0.501 RESID 12 (Y): 2.504 0.561 ----- -3.098 1.796 0.734 RESID 13 (F): 2.815 0.170 ----- 0.566 0.466 1.154 RESID 14 (P): ----- 0.357 ----- 0.501 0.856 ----- RESID 15 (C): -3.284 0.947 ----- -4.995 13.690 -0.169 RESID 16 (G): -3.457 ----- ----- -0.129 ----- -0.643 RESID 17 (N): 0.996 -0.285 ----- 0.758 -1.902 0.525 RESID 18 (L): -1.067 0.219 ----- -1.215 0.491 -0.059 RESID 19 (T): 2.043 -0.236 ----- 0.088 -0.469 0.012 RESID 20 (K): 1.719 -0.119 ----- 0.899 0.958 -0.067 RESID 21 (C): 1.637 0.067 ----- -3.050 17.656 -0.064 RESID 22 (L): -4.525 0.067 ----- -0.871 1.449 0.351 RESID 23 (P): ----- 0.908 ----- 0.844 -0.370 ----- RESID 24 (R): 2.199 -0.280 ----- 1.104 0.839 -0.347 RESID 25 (A): 0.464 -0.167 ----- 1.325 ----- 0.230 RESID 26 (F): -3.085 0.721 ----- -1.429 -0.827 0.582 RESID 27 (H): 5.106 1.240 ----- ----- 0.287 1.286 RESID 28 (C): 0.263 0.650 ----- -3.424 11.063 0.709 RESID 29 (D): -3.048 0.238 ----- -1.560 -0.949 0.973 RESID 30 (G): 2.608 ----- ----- 0.654 ----- 0.834 RESID 31 (K): -5.550 0.164 ----- ----- -0.054 -0.518 RESID 32 (D): 5.733 0.031 ----- -1.709 -1.192 0.514 RESID 33 (D): 6.217 -0.139 ----- 0.475 2.554 1.989 RESID 34 (C): 1.180 -0.096 ----- -2.107 11.830 0.281 RESID 35 (G): 3.737 ----- ----- -0.769 ----- 1.213 RESID 36 (N): -3.832 0.147 ----- -1.664 0.433 -1.116 RESID 37 (G): 2.502 ----- ----- 0.638 ----- 0.912 RESID 38 (A): 0.075 -0.496 ----- 3.177 -0.764 0.008 RESID 39 (D): -9.760 -0.271 ----- -2.206 -0.689 1.635 RESID 40 (E): -0.439 0.567 ----- -4.346 0.669 -1.050 RESID 41 (E): 2.152 0.076 ----- -0.509 1.387 -0.684 RESID 42 (N): 3.827 0.058 ----- ----- 0.154 0.245 RESID 43 (C): 1.588 0.050 ----- -4.055 12.904 0.105 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 38 Average Difference: -0.710 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 47 Average Difference: -0.134 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.083 ppm Count: 39 Average Difference: 0.795 +/- 1.950 ppm DATA CS_STAT_INFO CB RMS: 5.681 ppm Count: 34 Average Difference: -2.413 +/- 5.220 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 38 Average Difference: -0.280 +/- 0.687 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.765 -0.315 RESID 2 (S): CA 58.088 58.088 57.921 0.167 RESID 2 (S): CB 64.021 64.021 64.012 0.009 RESID 3 (M): N 122.320 122.320 122.883 -0.563 RESID 3 (M): HA 4.500 4.500 4.821 -0.321 RESID 3 (M): CA 55.524 55.524 55.111 0.413 RESID 3 (M): H 8.398 8.398 8.307 0.091 RESID 4 (I): N 122.503 122.503 119.189 3.314 RESID 4 (I): HA 4.205 4.205 4.703 -0.498 RESID 4 (I): CA 60.941 60.941 60.919 0.022 RESID 4 (I): CB 38.817 38.817 40.125 -1.308 RESID 4 (I): H 8.162 8.162 8.519 -0.357 RESID 5 (T): N 121.702 121.702 115.958 5.744 RESID 5 (T): HA 4.582 4.582 4.593 -0.011 RESID 5 (T): CA 59.724 59.724 60.577 -0.853 RESID 5 (T): CB 69.776 69.776 68.391 1.385 RESID 5 (T): H 8.278 8.278 8.681 -0.403 RESID 6 (P): HA 4.415 4.415 4.554 -0.139 RESID 6 (P): CA 63.232 63.232 63.115 0.117 RESID 6 (P): CB 32.443 32.443 32.559 -0.116 RESID 7 (S): N 116.292 116.292 116.711 -0.419 RESID 7 (S): HA 4.467 4.467 4.540 -0.073 RESID 7 (S): CA 58.535 58.535 57.985 0.550 RESID 7 (S): H 8.337 8.337 8.679 -0.342 RESID 8 (C): N 119.603 119.603 120.678 -1.075 RESID 8 (C): HA 4.791 4.791 4.661 0.130 RESID 8 (C): CA 52.736 52.736 57.637 -4.901 RESID 8 (C): CB 40.977 40.977 27.719 13.258 RESID 8 (C): H 8.381 8.381 7.878 0.503 RESID 9 (Q): N 121.666 121.666 123.996 -2.330 RESID 9 (Q): HA 4.189 4.189 4.429 -0.240 RESID 9 (Q): CA 55.411 55.411 55.595 -0.184 RESID 9 (Q): CB 29.646 29.646 30.934 -1.288 RESID 9 (Q): H 8.849 8.849 8.269 0.580 RESID 10 (K): N 121.116 121.116 123.238 -2.122 RESID 10 (K): HA 4.147 4.147 4.085 0.062 RESID 10 (K): CA 58.495 58.495 56.483 2.013 RESID 10 (K): CB 32.243 32.243 32.623 -0.380 RESID 10 (K): H 8.404 8.404 9.051 -0.647 RESID 11 (G): N 112.504 112.504 112.053 0.451 RESID 11 (G): CA 45.286 45.286 45.204 0.082 RESID 11 (G): H 9.046 9.046 8.649 0.397 RESID 12 (Y): N 122.192 122.192 122.971 -0.779 RESID 12 (Y): HA 5.310 5.310 5.198 0.112 RESID 12 (Y): CA 56.384 56.384 58.593 -2.209 RESID 12 (Y): CB 41.083 41.083 39.947 1.136 RESID 12 (Y): H 8.449 8.449 7.644 0.805 RESID 13 (F): N 119.921 119.921 117.600 2.321 RESID 13 (F): HA 5.214 5.214 5.049 0.165 RESID 13 (F): CA 54.578 54.578 54.123 0.455 RESID 13 (F): CB 41.184 41.184 40.985 0.199 RESID 13 (F): H 9.541 9.541 8.360 1.181 RESID 14 (P): HA 5.064 5.064 4.580 0.484 RESID 14 (P): CA 62.163 62.163 61.796 0.367 RESID 14 (P): CB 32.885 32.885 31.942 0.943 RESID 15 (C): N 119.902 119.902 124.016 -4.114 RESID 15 (C): HA 4.827 4.827 3.975 0.852 RESID 15 (C): CA 55.136 55.136 59.801 -4.665 RESID 15 (C): CB 38.087 38.087 24.661 13.426 RESID 15 (C): H 8.183 8.183 8.535 -0.352 RESID 16 (G): N 112.243 112.243 116.434 -4.191 RESID 16 (G): CA 47.158 47.158 47.336 -0.178 RESID 16 (G): H 8.055 8.055 8.670 -0.615 RESID 17 (N): N 123.356 123.356 121.172 2.184 RESID 17 (N): HA 4.585 4.585 4.955 -0.370 RESID 17 (N): CA 53.554 53.554 52.501 1.053 RESID 17 (N): CB 38.014 38.014 39.871 -1.857 RESID 17 (N): H 8.674 8.674 8.188 0.486 RESID 18 (L): N 119.935 119.935 120.942 -1.007 RESID 18 (L): HA 4.493 4.493 4.654 -0.161 RESID 18 (L): CA 54.336 54.336 54.824 -0.488 RESID 18 (L): CB 43.055 43.055 43.286 -0.231 RESID 18 (L): H 7.693 7.693 8.176 -0.483 RESID 19 (T): N 113.712 113.712 112.986 0.726 RESID 19 (T): HA 4.074 4.074 4.339 -0.265 RESID 19 (T): CA 61.657 61.657 61.584 0.073 RESID 19 (T): CB 68.103 68.103 68.000 0.103 RESID 19 (T): H 8.202 8.202 8.264 -0.062 RESID 20 (K): N 123.274 123.274 121.606 1.668 RESID 20 (K): HA 4.259 4.259 4.420 -0.161 RESID 20 (K): CA 56.532 56.532 55.307 1.224 RESID 20 (K): CB 34.993 34.993 34.356 0.637 RESID 20 (K): H 7.480 7.480 7.536 -0.056 RESID 21 (C): N 123.003 123.003 121.917 1.086 RESID 21 (C): HA 5.326 5.326 5.327 -0.001 RESID 21 (C): CA 54.861 54.861 57.788 -2.928 RESID 21 (C): CB 45.734 45.734 28.245 17.489 RESID 21 (C): H 8.489 8.489 8.601 -0.112 RESID 22 (L): N 122.788 122.788 126.661 -3.873 RESID 22 (L): HA 4.898 4.898 4.936 -0.038 RESID 22 (L): CA 51.452 51.452 51.929 -0.477 RESID 22 (L): CB 45.053 45.053 43.830 1.223 RESID 22 (L): H 8.853 8.853 8.461 0.392 RESID 23 (P): HA 3.599 3.599 2.610 0.989 RESID 23 (P): CA 62.649 62.649 61.763 0.886 RESID 23 (P): CB 31.974 31.974 31.894 0.080 RESID 24 (R): N 121.052 121.052 119.744 1.308 RESID 24 (R): HA 4.047 4.047 4.315 -0.268 RESID 24 (R): CA 59.718 59.718 58.575 1.143 RESID 24 (R): CB 29.989 29.989 29.200 0.789 RESID 24 (R): H 8.029 8.029 8.247 -0.218 RESID 25 (A): N 121.473 121.473 121.060 0.413 RESID 25 (A): HA 4.107 4.107 4.303 -0.196 RESID 25 (A): CA 54.816 54.816 53.361 1.455 RESID 25 (A): H 8.513 8.513 8.200 0.313 RESID 26 (F): N 112.036 112.036 114.763 -2.727 RESID 26 (F): HA 4.940 4.940 4.168 0.772 RESID 26 (F): CA 56.391 56.391 57.785 -1.394 RESID 26 (F): CB 37.612 37.612 38.498 -0.886 RESID 26 (F): H 7.973 7.973 7.402 0.571 RESID 27 (H): N 125.821 125.821 121.158 4.663 RESID 27 (H): HA 4.719 4.719 3.489 1.230 RESID 27 (H): CB 28.429 28.429 28.472 -0.043 RESID 27 (H): H 8.535 8.535 7.246 1.289 RESID 28 (C): N 125.400 125.400 124.697 0.703 RESID 28 (C): HA 4.683 4.683 4.039 0.644 RESID 28 (C): CA 56.365 56.365 59.462 -3.097 RESID 28 (C): CB 36.346 36.346 25.017 11.329 RESID 28 (C): H 8.840 8.840 8.305 0.535 RESID 29 (D): N 120.999 120.999 121.935 -0.936 RESID 29 (D): HA 4.806 4.806 4.581 0.225 RESID 29 (D): CA 52.838 52.838 53.678 -0.840 RESID 29 (D): CB 41.416 41.416 41.571 -0.155 RESID 29 (D): H 9.539 9.539 8.694 0.845 RESID 30 (G): N 110.119 110.119 107.372 2.747 RESID 30 (G): CA 45.588 45.588 44.794 0.795 RESID 30 (G): H 9.267 9.267 8.518 0.749 RESID 31 (K): N 115.357 115.357 117.707 -2.350 RESID 31 (K): HA 4.756 4.756 4.408 0.348 RESID 31 (K): CB 35.004 35.004 33.750 1.254 RESID 31 (K): H 7.306 7.306 7.874 -0.568 RESID 32 (D): N 125.726 125.726 120.228 5.498 RESID 32 (D): HA 4.684 4.684 4.980 -0.296 RESID 32 (D): CA 53.708 53.708 54.177 -0.469 RESID 32 (D): CB 39.743 39.743 41.554 -1.811 RESID 32 (D): H 9.038 9.038 8.459 0.579 RESID 33 (D): N 128.314 128.314 122.176 6.138 RESID 33 (D): HA 4.629 4.629 4.850 -0.221 RESID 33 (D): CA 55.622 55.622 55.219 0.403 RESID 33 (D): CB 44.786 44.786 41.784 3.002 RESID 33 (D): H 10.711 10.711 8.624 2.087 RESID 34 (C): N 119.401 119.401 118.663 0.738 RESID 34 (C): HA 4.369 4.369 4.343 0.026 RESID 34 (C): CA 58.015 58.015 60.268 -2.253 RESID 34 (C): CB 41.263 41.263 28.064 13.199 RESID 34 (C): H 8.882 8.882 8.405 0.477 RESID 35 (G): N 111.158 111.158 106.978 4.180 RESID 35 (G): CA 45.053 45.053 45.837 -0.784 RESID 35 (G): H 9.647 9.647 8.580 1.067 RESID 36 (N): N 116.001 116.001 119.981 -3.980 RESID 36 (N): HA 4.884 4.884 4.780 0.104 RESID 36 (N): CA 51.306 51.306 53.095 -1.789 RESID 36 (N): CB 39.160 39.160 39.028 0.132 RESID 36 (N): H 7.280 7.280 8.307 -1.027 RESID 37 (G): N 110.006 110.006 106.540 3.466 RESID 37 (G): CA 45.682 45.682 45.339 0.343 RESID 37 (G): H 9.215 9.215 8.653 0.562 RESID 38 (A): N 122.734 122.734 121.751 0.983 RESID 38 (A): HA 4.101 4.101 4.541 -0.440 RESID 38 (A): CA 55.880 55.880 52.296 3.584 RESID 38 (A): CB 19.138 19.138 19.996 -0.858 RESID 38 (A): H 7.953 7.953 8.235 -0.282 RESID 39 (D): N 110.255 110.255 118.390 -8.135 RESID 39 (D): HA 4.483 4.483 4.817 -0.334 RESID 39 (D): CA 54.468 54.468 55.891 -1.423 RESID 39 (D): CB 39.769 39.769 39.996 -0.227 RESID 39 (D): H 10.386 10.386 8.754 1.632 RESID 40 (E): N 117.907 117.907 117.445 0.462 RESID 40 (E): HA 4.662 4.662 4.176 0.486 RESID 40 (E): CA 54.354 54.354 57.916 -3.562 RESID 40 (E): CB 30.233 30.233 29.449 0.784 RESID 40 (E): H 7.679 7.679 8.683 -1.004 RESID 41 (E): N 120.082 120.082 119.890 0.192 RESID 41 (E): HA 4.342 4.342 4.370 -0.028 RESID 41 (E): CA 55.849 55.849 56.148 -0.299 RESID 41 (E): CB 31.532 31.532 30.293 1.239 RESID 41 (E): H 6.964 6.964 7.578 -0.614 RESID 42 (N): N 117.487 117.487 114.364 3.123 RESID 42 (N): HA 4.497 4.497 4.494 0.003 RESID 42 (N): CB 37.147 37.147 37.367 -0.221 RESID 42 (N): H 9.008 9.008 8.706 0.302 RESID 43 (C): N 117.347 117.347 116.541 0.806 RESID 43 (C): HA 4.602 4.602 4.648 -0.046 RESID 43 (C): CA 55.003 55.003 58.706 -3.703 RESID 43 (C): CB 39.436 39.436 27.501 11.935 RESID 43 (C): H 8.294 8.294 8.337 -0.043 N HA C CA CB H RESID 3 (M): -0.563 -0.321 ----- 0.413 ----- 0.091 RESID 4 (I): 3.314 -0.498 ----- 0.022 -1.308 -0.357 RESID 5 (T): 5.744 -0.011 ----- -0.853 1.385 -0.403 RESID 6 (P): ----- -0.139 ----- 0.117 -0.116 ----- RESID 7 (S): -0.419 -0.073 ----- 0.550 ----- -0.342 RESID 8 (C): -1.075 0.130 ----- -4.901 13.258 0.503 RESID 9 (Q): -2.330 -0.240 ----- -0.184 -1.288 0.580 RESID 10 (K): -2.122 0.062 ----- 2.013 -0.380 -0.647 RESID 11 (G): 0.451 ----- ----- 0.082 ----- 0.397 RESID 12 (Y): -0.779 0.112 ----- -2.209 1.136 0.805 RESID 13 (F): 2.321 0.165 ----- 0.455 0.199 1.181 RESID 14 (P): ----- 0.484 ----- 0.367 0.943 ----- RESID 15 (C): -4.114 0.852 ----- -4.665 13.426 -0.352 RESID 16 (G): -4.191 ----- ----- -0.178 ----- -0.615 RESID 17 (N): 2.184 -0.370 ----- 1.053 -1.857 0.486 RESID 18 (L): -1.007 -0.161 ----- -0.488 -0.231 -0.483 RESID 19 (T): 0.726 -0.265 ----- 0.073 0.103 -0.062 RESID 20 (K): 1.668 -0.161 ----- 1.224 0.637 -0.056 RESID 21 (C): 1.086 -0.001 ----- -2.928 17.489 -0.112 RESID 22 (L): -3.873 -0.038 ----- -0.477 1.223 0.392 RESID 23 (P): ----- 0.989 ----- 0.886 0.080 ----- RESID 24 (R): 1.308 -0.268 ----- 1.143 0.789 -0.218 RESID 25 (A): 0.413 -0.196 ----- 1.455 ----- 0.313 RESID 26 (F): -2.727 0.772 ----- -1.394 -0.886 0.571 RESID 27 (H): 4.663 1.230 ----- ----- -0.043 1.289 RESID 28 (C): 0.703 0.644 ----- -3.097 11.329 0.535 RESID 29 (D): -0.936 0.225 ----- -0.840 -0.155 0.845 RESID 30 (G): 2.747 ----- ----- 0.795 ----- 0.749 RESID 31 (K): -2.350 0.348 ----- ----- 1.254 -0.568 RESID 32 (D): 5.498 -0.296 ----- -0.469 -1.811 0.579 RESID 33 (D): 6.138 -0.221 ----- 0.403 3.002 2.087 RESID 34 (C): 0.738 0.026 ----- -2.253 13.199 0.477 RESID 35 (G): 4.180 ----- ----- -0.784 ----- 1.067 RESID 36 (N): -3.980 0.104 ----- -1.789 0.132 -1.027 RESID 37 (G): 3.466 ----- ----- 0.343 ----- 0.562 RESID 38 (A): 0.983 -0.440 ----- 3.584 -0.858 -0.282 RESID 39 (D): -8.135 -0.334 ----- -1.423 -0.227 1.632 RESID 40 (E): 0.462 0.486 ----- -3.562 0.784 -1.004 RESID 41 (E): 0.192 -0.028 ----- -0.299 1.239 -0.614 RESID 42 (N): 3.123 0.003 ----- ----- -0.221 0.302 RESID 43 (C): 0.806 -0.046 ----- -3.703 11.935 -0.043 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 38 Average Difference: -0.377 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 47 Average Difference: -0.094 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.866 ppm Count: 39 Average Difference: 0.547 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 5.786 ppm Count: 34 Average Difference: -2.475 +/- 5.308 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 38 Average Difference: -0.217 +/- 0.710 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.270 0.180 RESID 2 (S): CA 58.088 58.088 58.798 -0.710 RESID 2 (S): CB 64.021 64.021 63.701 0.320 RESID 3 (M): N 122.320 122.320 118.166 4.154 RESID 3 (M): HA 4.500 4.500 4.254 0.246 RESID 3 (M): CA 55.524 55.524 55.656 -0.132 RESID 3 (M): H 8.398 8.398 8.200 0.198 RESID 4 (I): N 122.503 122.503 117.365 5.138 RESID 4 (I): HA 4.205 4.205 4.224 -0.019 RESID 4 (I): CA 60.941 60.941 62.906 -1.965 RESID 4 (I): CB 38.817 38.817 38.259 0.558 RESID 4 (I): H 8.162 8.162 8.161 0.001 RESID 5 (T): N 121.702 121.702 120.942 0.760 RESID 5 (T): HA 4.582 4.582 4.595 -0.013 RESID 5 (T): CA 59.724 59.724 61.258 -1.534 RESID 5 (T): CB 69.776 69.776 68.666 1.109 RESID 5 (T): H 8.278 8.278 8.231 0.047 RESID 6 (P): HA 4.415 4.415 4.795 -0.380 RESID 6 (P): CA 63.232 63.232 62.595 0.637 RESID 6 (P): CB 32.443 32.443 32.971 -0.528 RESID 7 (S): N 116.292 116.292 113.965 2.327 RESID 7 (S): HA 4.467 4.467 4.576 -0.109 RESID 7 (S): CA 58.535 58.535 58.275 0.260 RESID 7 (S): H 8.337 8.337 8.415 -0.078 RESID 8 (C): N 119.603 119.603 118.830 0.773 RESID 8 (C): HA 4.791 4.791 4.583 0.208 RESID 8 (C): CA 52.736 52.736 58.717 -5.981 RESID 8 (C): CB 40.977 40.977 29.445 11.532 RESID 8 (C): H 8.381 8.381 7.625 0.756 RESID 9 (Q): N 121.666 121.666 124.170 -2.504 RESID 9 (Q): HA 4.189 4.189 4.600 -0.411 RESID 9 (Q): CA 55.411 55.411 54.969 0.442 RESID 9 (Q): CB 29.646 29.646 31.241 -1.595 RESID 9 (Q): H 8.849 8.849 8.427 0.422 RESID 10 (K): N 121.116 121.116 119.538 1.578 RESID 10 (K): HA 4.147 4.147 4.076 0.071 RESID 10 (K): CA 58.495 58.495 56.988 1.507 RESID 10 (K): CB 32.243 32.243 32.345 -0.102 RESID 10 (K): H 8.404 8.404 8.707 -0.303 RESID 11 (G): N 112.504 112.504 107.064 5.440 RESID 11 (G): CA 45.286 45.286 45.894 -0.608 RESID 11 (G): H 9.046 9.046 8.752 0.294 RESID 12 (Y): N 122.192 122.192 119.669 2.523 RESID 12 (Y): HA 5.310 5.310 4.739 0.571 RESID 12 (Y): CA 56.384 56.384 59.507 -3.123 RESID 12 (Y): CB 41.083 41.083 39.276 1.807 RESID 12 (Y): H 8.449 8.449 7.710 0.739 RESID 13 (F): N 119.921 119.921 117.111 2.810 RESID 13 (F): HA 5.214 5.214 5.040 0.174 RESID 13 (F): CA 54.578 54.578 54.007 0.571 RESID 13 (F): CB 41.184 41.184 40.687 0.497 RESID 13 (F): H 9.541 9.541 8.400 1.141 RESID 14 (P): HA 5.064 5.064 4.708 0.356 RESID 14 (P): CA 62.163 62.163 61.654 0.509 RESID 14 (P): CB 32.885 32.885 32.048 0.837 RESID 15 (C): N 119.902 119.902 123.041 -3.139 RESID 15 (C): HA 4.827 4.827 3.898 0.929 RESID 15 (C): CA 55.136 55.136 60.123 -4.987 RESID 15 (C): CB 38.087 38.087 24.437 13.650 RESID 15 (C): H 8.183 8.183 8.340 -0.157 RESID 16 (G): N 112.243 112.243 115.549 -3.306 RESID 16 (G): CA 47.158 47.158 47.345 -0.187 RESID 16 (G): H 8.055 8.055 8.673 -0.618 RESID 17 (N): N 123.356 123.356 122.418 0.938 RESID 17 (N): HA 4.585 4.585 4.851 -0.266 RESID 17 (N): CA 53.554 53.554 53.071 0.483 RESID 17 (N): CB 38.014 38.014 39.875 -1.861 RESID 17 (N): H 8.674 8.674 8.115 0.559 RESID 18 (L): N 119.935 119.935 120.990 -1.055 RESID 18 (L): HA 4.493 4.493 4.270 0.223 RESID 18 (L): CA 54.336 54.336 55.632 -1.296 RESID 18 (L): CB 43.055 43.055 42.559 0.496 RESID 18 (L): H 7.693 7.693 7.822 -0.129 RESID 19 (T): N 113.712 113.712 112.304 1.408 RESID 19 (T): HA 4.074 4.074 4.329 -0.255 RESID 19 (T): CA 61.657 61.657 61.306 0.351 RESID 19 (T): CB 68.103 68.103 68.306 -0.203 RESID 19 (T): H 8.202 8.202 8.193 0.009 RESID 20 (K): N 123.274 123.274 121.845 1.429 RESID 20 (K): HA 4.259 4.259 4.360 -0.101 RESID 20 (K): CA 56.532 56.532 55.691 0.841 RESID 20 (K): CB 34.993 34.993 33.848 1.145 RESID 20 (K): H 7.480 7.480 7.533 -0.053 RESID 21 (C): N 123.003 123.003 121.571 1.432 RESID 21 (C): HA 5.326 5.326 5.241 0.085 RESID 21 (C): CA 54.861 54.861 57.918 -3.057 RESID 21 (C): CB 45.734 45.734 27.982 17.752 RESID 21 (C): H 8.489 8.489 8.567 -0.078 RESID 22 (L): N 122.788 122.788 127.476 -4.688 RESID 22 (L): HA 4.898 4.898 4.833 0.065 RESID 22 (L): CA 51.452 51.452 52.332 -0.880 RESID 22 (L): CB 45.053 45.053 43.624 1.429 RESID 22 (L): H 8.853 8.853 8.516 0.337 RESID 23 (P): HA 3.599 3.599 2.685 0.914 RESID 23 (P): CA 62.649 62.649 61.799 0.850 RESID 23 (P): CB 31.974 31.974 32.344 -0.370 RESID 24 (R): N 121.052 121.052 118.866 2.186 RESID 24 (R): HA 4.047 4.047 4.324 -0.277 RESID 24 (R): CA 59.718 59.718 58.623 1.095 RESID 24 (R): CB 29.989 29.989 29.127 0.862 RESID 24 (R): H 8.029 8.029 8.379 -0.350 RESID 25 (A): N 121.473 121.473 121.028 0.445 RESID 25 (A): HA 4.107 4.107 4.269 -0.162 RESID 25 (A): CA 54.816 54.816 53.531 1.285 RESID 25 (A): H 8.513 8.513 8.292 0.221 RESID 26 (F): N 112.036 112.036 115.774 -3.738 RESID 26 (F): HA 4.940 4.940 4.215 0.725 RESID 26 (F): CA 56.391 56.391 58.017 -1.625 RESID 26 (F): CB 37.612 37.612 38.597 -0.985 RESID 26 (F): H 7.973 7.973 7.340 0.633 RESID 27 (H): N 125.821 125.821 120.973 4.848 RESID 27 (H): HA 4.719 4.719 3.446 1.273 RESID 27 (H): CB 28.429 28.429 28.404 0.025 RESID 27 (H): H 8.535 8.535 7.204 1.331 RESID 28 (C): N 125.400 125.400 125.270 0.130 RESID 28 (C): HA 4.683 4.683 4.052 0.631 RESID 28 (C): CA 56.365 56.365 59.836 -3.471 RESID 28 (C): CB 36.346 36.346 25.335 11.011 RESID 28 (C): H 8.840 8.840 8.247 0.593 RESID 29 (D): N 120.999 120.999 124.126 -3.127 RESID 29 (D): HA 4.806 4.806 4.537 0.269 RESID 29 (D): CA 52.838 52.838 54.379 -1.541 RESID 29 (D): CB 41.416 41.416 42.408 -0.992 RESID 29 (D): H 9.539 9.539 8.565 0.974 RESID 30 (G): N 110.119 110.119 107.470 2.649 RESID 30 (G): CA 45.588 45.588 44.922 0.666 RESID 30 (G): H 9.267 9.267 8.457 0.810 RESID 31 (K): N 115.357 115.357 120.288 -4.931 RESID 31 (K): HA 4.756 4.756 4.589 0.167 RESID 31 (K): CB 35.004 35.004 34.731 0.273 RESID 31 (K): H 7.306 7.306 7.843 -0.537 RESID 32 (D): N 125.726 125.726 119.860 5.866 RESID 32 (D): HA 4.684 4.684 4.604 0.080 RESID 32 (D): CA 53.708 53.708 55.492 -1.784 RESID 32 (D): CB 39.743 39.743 41.435 -1.692 RESID 32 (D): H 9.038 9.038 8.439 0.599 RESID 33 (D): N 128.314 128.314 123.397 4.917 RESID 33 (D): HA 4.629 4.629 4.812 -0.183 RESID 33 (D): CA 55.622 55.622 55.404 0.218 RESID 33 (D): CB 44.786 44.786 42.035 2.751 RESID 33 (D): H 10.711 10.711 8.860 1.851 RESID 34 (C): N 119.401 119.401 117.369 2.032 RESID 34 (C): HA 4.369 4.369 4.408 -0.039 RESID 34 (C): CA 58.015 58.015 60.017 -2.002 RESID 34 (C): CB 41.263 41.263 29.244 12.019 RESID 34 (C): H 8.882 8.882 8.761 0.121 RESID 35 (G): N 111.158 111.158 107.241 3.917 RESID 35 (G): CA 45.053 45.053 45.816 -0.763 RESID 35 (G): H 9.647 9.647 8.262 1.385 RESID 36 (N): N 116.001 116.001 120.795 -4.794 RESID 36 (N): HA 4.884 4.884 4.823 0.061 RESID 36 (N): CA 51.306 51.306 52.870 -1.564 RESID 36 (N): CB 39.160 39.160 39.303 -0.143 RESID 36 (N): H 7.280 7.280 8.506 -1.226 RESID 37 (G): N 110.006 110.006 106.136 3.870 RESID 37 (G): CA 45.682 45.682 45.174 0.508 RESID 37 (G): H 9.215 9.215 8.340 0.875 RESID 38 (A): N 122.734 122.734 122.367 0.367 RESID 38 (A): HA 4.101 4.101 4.444 -0.343 RESID 38 (A): CA 55.880 55.880 52.630 3.250 RESID 38 (A): CB 19.138 19.138 19.862 -0.724 RESID 38 (A): H 7.953 7.953 8.284 -0.331 RESID 39 (D): N 110.255 110.255 118.761 -8.506 RESID 39 (D): HA 4.483 4.483 4.733 -0.250 RESID 39 (D): CA 54.468 54.468 56.723 -2.255 RESID 39 (D): CB 39.769 39.769 40.072 -0.303 RESID 39 (D): H 10.386 10.386 8.941 1.445 RESID 40 (E): N 117.907 117.907 118.739 -0.832 RESID 40 (E): HA 4.662 4.662 4.121 0.541 RESID 40 (E): CA 54.354 54.354 58.436 -4.082 RESID 40 (E): CB 30.233 30.233 29.695 0.538 RESID 40 (E): H 7.679 7.679 8.694 -1.015 RESID 41 (E): N 120.082 120.082 119.557 0.525 RESID 41 (E): HA 4.342 4.342 4.331 0.011 RESID 41 (E): CA 55.849 55.849 56.276 -0.427 RESID 41 (E): CB 31.532 31.532 30.043 1.489 RESID 41 (E): H 6.964 6.964 7.882 -0.918 RESID 42 (N): N 117.487 117.487 115.363 2.124 RESID 42 (N): HA 4.497 4.497 4.482 0.015 RESID 42 (N): CB 37.147 37.147 38.134 -0.987 RESID 42 (N): H 9.008 9.008 8.743 0.265 RESID 43 (C): N 117.347 117.347 116.577 0.770 RESID 43 (C): HA 4.602 4.602 4.718 -0.116 RESID 43 (C): CA 55.003 55.003 58.963 -3.960 RESID 43 (C): CB 39.436 39.436 27.623 11.813 RESID 43 (C): H 8.294 8.294 8.256 0.038 N HA C CA CB H RESID 3 (M): 4.154 0.246 ----- -0.132 ----- 0.198 RESID 4 (I): 5.138 -0.019 ----- -1.965 0.558 0.001 RESID 5 (T): 0.760 -0.013 ----- -1.534 1.109 0.047 RESID 6 (P): ----- -0.380 ----- 0.637 -0.528 ----- RESID 7 (S): 2.327 -0.109 ----- 0.260 ----- -0.078 RESID 8 (C): 0.773 0.208 ----- -5.981 11.532 0.756 RESID 9 (Q): -2.504 -0.411 ----- 0.442 -1.595 0.422 RESID 10 (K): 1.578 0.071 ----- 1.507 -0.102 -0.303 RESID 11 (G): 5.440 ----- ----- -0.608 ----- 0.294 RESID 12 (Y): 2.523 0.571 ----- -3.123 1.807 0.739 RESID 13 (F): 2.810 0.174 ----- 0.571 0.497 1.141 RESID 14 (P): ----- 0.356 ----- 0.509 0.837 ----- RESID 15 (C): -3.139 0.929 ----- -4.987 13.650 -0.157 RESID 16 (G): -3.306 ----- ----- -0.187 ----- -0.618 RESID 17 (N): 0.938 -0.266 ----- 0.483 -1.861 0.559 RESID 18 (L): -1.055 0.223 ----- -1.296 0.496 -0.129 RESID 19 (T): 1.408 -0.255 ----- 0.351 -0.203 0.009 RESID 20 (K): 1.429 -0.101 ----- 0.841 1.145 -0.053 RESID 21 (C): 1.432 0.085 ----- -3.057 17.752 -0.078 RESID 22 (L): -4.688 0.065 ----- -0.880 1.429 0.337 RESID 23 (P): ----- 0.914 ----- 0.850 -0.370 ----- RESID 24 (R): 2.186 -0.277 ----- 1.095 0.862 -0.350 RESID 25 (A): 0.445 -0.162 ----- 1.285 ----- 0.221 RESID 26 (F): -3.738 0.725 ----- -1.625 -0.985 0.633 RESID 27 (H): 4.848 1.273 ----- ----- 0.025 1.331 RESID 28 (C): 0.130 0.631 ----- -3.471 11.011 0.593 RESID 29 (D): -3.127 0.269 ----- -1.541 -0.992 0.974 RESID 30 (G): 2.649 ----- ----- 0.666 ----- 0.810 RESID 31 (K): -4.931 0.167 ----- ----- 0.273 -0.537 RESID 32 (D): 5.866 0.080 ----- -1.784 -1.692 0.599 RESID 33 (D): 4.917 -0.183 ----- 0.218 2.751 1.851 RESID 34 (C): 2.032 -0.039 ----- -2.002 12.019 0.121 RESID 35 (G): 3.917 ----- ----- -0.763 ----- 1.385 RESID 36 (N): -4.794 0.061 ----- -1.564 -0.143 -1.226 RESID 37 (G): 3.870 ----- ----- 0.508 ----- 0.875 RESID 38 (A): 0.367 -0.343 ----- 3.250 -0.724 -0.331 RESID 39 (D): -8.506 -0.250 ----- -2.255 -0.303 1.445 RESID 40 (E): -0.832 0.541 ----- -4.082 0.538 -1.015 RESID 41 (E): 0.525 0.011 ----- -0.427 1.489 -0.918 RESID 42 (N): 2.124 0.015 ----- ----- -0.987 0.265 RESID 43 (C): 0.770 -0.116 ----- -3.960 11.813 0.038 DATA CS_STAT_INFO N RMS: 3.371 ppm Count: 38 Average Difference: -0.651 +/- 3.352 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 47 Average Difference: -0.148 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.110 ppm Count: 39 Average Difference: 0.884 +/- 1.942 ppm DATA CS_STAT_INFO CB RMS: 5.618 ppm Count: 34 Average Difference: -2.395 +/- 5.158 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 38 Average Difference: -0.259 +/- 0.694 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.779 -0.329 RESID 2 (S): CA 58.088 58.088 58.252 -0.164 RESID 2 (S): CB 64.021 64.021 64.350 -0.329 RESID 3 (M): N 122.320 122.320 123.221 -0.901 RESID 3 (M): HA 4.500 4.500 4.724 -0.224 RESID 3 (M): CA 55.524 55.524 55.490 0.034 RESID 3 (M): H 8.398 8.398 8.325 0.073 RESID 4 (I): N 122.503 122.503 120.505 1.998 RESID 4 (I): HA 4.205 4.205 4.681 -0.476 RESID 4 (I): CA 60.941 60.941 61.313 -0.372 RESID 4 (I): CB 38.817 38.817 39.785 -0.968 RESID 4 (I): H 8.162 8.162 8.400 -0.238 RESID 5 (T): N 121.702 121.702 117.318 4.384 RESID 5 (T): HA 4.582 4.582 4.712 -0.130 RESID 5 (T): CA 59.724 59.724 59.409 0.315 RESID 5 (T): CB 69.776 69.776 69.506 0.270 RESID 5 (T): H 8.278 8.278 8.139 0.139 RESID 6 (P): HA 4.415 4.415 4.703 -0.288 RESID 6 (P): CA 63.232 63.232 62.707 0.525 RESID 6 (P): CB 32.443 32.443 32.648 -0.204 RESID 7 (S): N 116.292 116.292 114.485 1.807 RESID 7 (S): HA 4.467 4.467 4.593 -0.126 RESID 7 (S): CA 58.535 58.535 58.370 0.165 RESID 7 (S): H 8.337 8.337 8.322 0.015 RESID 8 (C): N 119.603 119.603 120.222 -0.619 RESID 8 (C): HA 4.791 4.791 4.768 0.023 RESID 8 (C): CA 52.736 52.736 58.197 -5.461 RESID 8 (C): CB 40.977 40.977 29.739 11.238 RESID 8 (C): H 8.381 8.381 7.891 0.490 RESID 9 (Q): N 121.666 121.666 121.829 -0.163 RESID 9 (Q): HA 4.189 4.189 4.538 -0.349 RESID 9 (Q): CA 55.411 55.411 55.160 0.251 RESID 9 (Q): CB 29.646 29.646 30.791 -1.145 RESID 9 (Q): H 8.849 8.849 8.390 0.459 RESID 10 (K): N 121.116 121.116 118.514 2.602 RESID 10 (K): HA 4.147 4.147 4.069 0.078 RESID 10 (K): CA 58.495 58.495 56.821 1.674 RESID 10 (K): CB 32.243 32.243 32.380 -0.137 RESID 10 (K): H 8.404 8.404 8.570 -0.166 RESID 11 (G): N 112.504 112.504 104.892 7.612 RESID 11 (G): CA 45.286 45.286 45.849 -0.563 RESID 11 (G): H 9.046 9.046 8.528 0.518 RESID 12 (Y): N 122.192 122.192 119.464 2.728 RESID 12 (Y): HA 5.310 5.310 4.674 0.636 RESID 12 (Y): CA 56.384 56.384 59.590 -3.206 RESID 12 (Y): CB 41.083 41.083 39.235 1.848 RESID 12 (Y): H 8.449 8.449 7.691 0.758 RESID 13 (F): N 119.921 119.921 117.740 2.181 RESID 13 (F): HA 5.214 5.214 5.017 0.197 RESID 13 (F): CA 54.578 54.578 53.845 0.733 RESID 13 (F): CB 41.184 41.184 41.090 0.094 RESID 13 (F): H 9.541 9.541 8.406 1.135 RESID 14 (P): HA 5.064 5.064 4.633 0.431 RESID 14 (P): CA 62.163 62.163 62.060 0.103 RESID 14 (P): CB 32.885 32.885 32.009 0.876 RESID 15 (C): N 119.902 119.902 121.401 -1.499 RESID 15 (C): HA 4.827 4.827 3.801 1.026 RESID 15 (C): CA 55.136 55.136 61.163 -6.027 RESID 15 (C): CB 38.087 38.087 27.886 10.201 RESID 15 (C): H 8.183 8.183 8.346 -0.163 RESID 16 (G): N 112.243 112.243 108.521 3.722 RESID 16 (G): CA 47.158 47.158 47.383 -0.225 RESID 16 (G): H 8.055 8.055 8.897 -0.842 RESID 17 (N): N 123.356 123.356 115.668 7.688 RESID 17 (N): HA 4.585 4.585 4.735 -0.150 RESID 17 (N): CA 53.554 53.554 53.062 0.492 RESID 17 (N): CB 38.014 38.014 39.755 -1.740 RESID 17 (N): H 8.674 8.674 8.303 0.370 RESID 18 (L): N 119.935 119.935 121.419 -1.484 RESID 18 (L): HA 4.493 4.493 4.220 0.273 RESID 18 (L): CA 54.336 54.336 55.465 -1.129 RESID 18 (L): CB 43.055 43.055 42.632 0.423 RESID 18 (L): H 7.693 7.693 7.949 -0.256 RESID 19 (T): N 113.712 113.712 113.413 0.299 RESID 19 (T): HA 4.074 4.074 4.374 -0.300 RESID 19 (T): CA 61.657 61.657 61.658 -0.001 RESID 19 (T): CB 68.103 68.103 68.551 -0.448 RESID 19 (T): H 8.202 8.202 8.130 0.072 RESID 20 (K): N 123.274 123.274 121.658 1.616 RESID 20 (K): HA 4.259 4.259 4.330 -0.071 RESID 20 (K): CA 56.532 56.532 56.047 0.485 RESID 20 (K): CB 34.993 34.993 33.649 1.344 RESID 20 (K): H 7.480 7.480 7.682 -0.202 RESID 21 (C): N 123.003 123.003 122.239 0.764 RESID 21 (C): HA 5.326 5.326 5.200 0.126 RESID 21 (C): CA 54.861 54.861 57.895 -3.034 RESID 21 (C): CB 45.734 45.734 27.864 17.870 RESID 21 (C): H 8.489 8.489 8.612 -0.123 RESID 22 (L): N 122.788 122.788 128.242 -5.454 RESID 22 (L): HA 4.898 4.898 4.844 0.054 RESID 22 (L): CA 51.452 51.452 52.480 -1.028 RESID 22 (L): CB 45.053 45.053 43.518 1.535 RESID 22 (L): H 8.853 8.853 8.497 0.356 RESID 23 (P): HA 3.599 3.599 2.650 0.949 RESID 23 (P): CA 62.649 62.649 61.676 0.973 RESID 23 (P): CB 31.974 31.974 32.165 -0.191 RESID 24 (R): N 121.052 121.052 118.543 2.509 RESID 24 (R): HA 4.047 4.047 4.216 -0.169 RESID 24 (R): CA 59.718 59.718 58.604 1.114 RESID 24 (R): CB 29.989 29.989 29.074 0.915 RESID 24 (R): H 8.029 8.029 8.384 -0.355 RESID 25 (A): N 121.473 121.473 121.194 0.279 RESID 25 (A): HA 4.107 4.107 4.279 -0.172 RESID 25 (A): CA 54.816 54.816 53.601 1.215 RESID 25 (A): H 8.513 8.513 8.243 0.270 RESID 26 (F): N 112.036 112.036 114.058 -2.022 RESID 26 (F): HA 4.940 4.940 4.428 0.512 RESID 26 (F): CA 56.391 56.391 57.482 -1.091 RESID 26 (F): CB 37.612 37.612 38.356 -0.744 RESID 26 (F): H 7.973 7.973 7.430 0.543 RESID 27 (H): N 125.821 125.821 120.751 5.070 RESID 27 (H): HA 4.719 4.719 3.475 1.244 RESID 27 (H): CB 28.429 28.429 28.622 -0.193 RESID 27 (H): H 8.535 8.535 7.262 1.273 RESID 28 (C): N 125.400 125.400 124.575 0.825 RESID 28 (C): HA 4.683 4.683 4.055 0.628 RESID 28 (C): CA 56.365 56.365 59.527 -3.162 RESID 28 (C): CB 36.346 36.346 25.925 10.421 RESID 28 (C): H 8.840 8.840 8.356 0.484 RESID 29 (D): N 120.999 120.999 123.793 -2.794 RESID 29 (D): HA 4.806 4.806 4.651 0.155 RESID 29 (D): CA 52.838 52.838 54.370 -1.532 RESID 29 (D): CB 41.416 41.416 41.759 -0.343 RESID 29 (D): H 9.539 9.539 8.507 1.032 RESID 30 (G): N 110.119 110.119 107.041 3.078 RESID 30 (G): CA 45.588 45.588 45.108 0.480 RESID 30 (G): H 9.267 9.267 8.445 0.822 RESID 31 (K): N 115.357 115.357 120.211 -4.854 RESID 31 (K): HA 4.756 4.756 4.626 0.130 RESID 31 (K): CB 35.004 35.004 35.459 -0.455 RESID 31 (K): H 7.306 7.306 7.786 -0.480 RESID 32 (D): N 125.726 125.726 119.817 5.909 RESID 32 (D): HA 4.684 4.684 4.781 -0.097 RESID 32 (D): CA 53.708 53.708 54.428 -0.720 RESID 32 (D): CB 39.743 39.743 41.137 -1.394 RESID 32 (D): H 9.038 9.038 8.571 0.467 RESID 33 (D): N 128.314 128.314 123.672 4.642 RESID 33 (D): HA 4.629 4.629 4.801 -0.172 RESID 33 (D): CA 55.622 55.622 55.352 0.270 RESID 33 (D): CB 44.786 44.786 41.952 2.834 RESID 33 (D): H 10.711 10.711 8.630 2.081 RESID 34 (C): N 119.401 119.401 118.204 1.197 RESID 34 (C): HA 4.369 4.369 4.388 -0.019 RESID 34 (C): CA 58.015 58.015 60.271 -2.256 RESID 34 (C): CB 41.263 41.263 28.726 12.537 RESID 34 (C): H 8.882 8.882 8.608 0.274 RESID 35 (G): N 111.158 111.158 107.928 3.230 RESID 35 (G): CA 45.053 45.053 45.446 -0.393 RESID 35 (G): H 9.647 9.647 8.576 1.071 RESID 36 (N): N 116.001 116.001 119.220 -3.219 RESID 36 (N): HA 4.884 4.884 4.816 0.068 RESID 36 (N): CA 51.306 51.306 53.139 -1.833 RESID 36 (N): CB 39.160 39.160 39.387 -0.227 RESID 36 (N): H 7.280 7.280 8.439 -1.159 RESID 37 (G): N 110.006 110.006 108.079 1.927 RESID 37 (G): CA 45.682 45.682 45.234 0.448 RESID 37 (G): H 9.215 9.215 8.668 0.547 RESID 38 (A): N 122.734 122.734 122.451 0.283 RESID 38 (A): HA 4.101 4.101 4.385 -0.284 RESID 38 (A): CA 55.880 55.880 53.384 2.496 RESID 38 (A): CB 19.138 19.138 19.423 -0.285 RESID 38 (A): H 7.953 7.953 8.224 -0.271 RESID 39 (D): N 110.255 110.255 117.730 -7.475 RESID 39 (D): HA 4.483 4.483 4.807 -0.324 RESID 39 (D): CA 54.468 54.468 56.450 -1.982 RESID 39 (D): CB 39.769 39.769 39.920 -0.151 RESID 39 (D): H 10.386 10.386 8.841 1.545 RESID 40 (E): N 117.907 117.907 117.478 0.429 RESID 40 (E): HA 4.662 4.662 4.116 0.546 RESID 40 (E): CA 54.354 54.354 58.155 -3.801 RESID 40 (E): CB 30.233 30.233 29.379 0.854 RESID 40 (E): H 7.679 7.679 8.734 -1.055 RESID 41 (E): N 120.082 120.082 118.137 1.945 RESID 41 (E): HA 4.342 4.342 4.296 0.046 RESID 41 (E): CA 55.849 55.849 56.486 -0.637 RESID 41 (E): CB 31.532 31.532 30.298 1.234 RESID 41 (E): H 6.964 6.964 7.579 -0.615 RESID 42 (N): N 117.487 117.487 113.969 3.518 RESID 42 (N): HA 4.497 4.497 4.491 0.006 RESID 42 (N): CB 37.147 37.147 37.030 0.117 RESID 42 (N): H 9.008 9.008 8.835 0.173 RESID 43 (C): N 117.347 117.347 117.348 -0.001 RESID 43 (C): HA 4.602 4.602 4.561 0.041 RESID 43 (C): CA 55.003 55.003 58.995 -3.992 RESID 43 (C): CB 39.436 39.436 27.016 12.420 RESID 43 (C): H 8.294 8.294 8.268 0.026 N HA C CA CB H RESID 3 (M): -0.901 -0.224 ----- 0.034 ----- 0.073 RESID 4 (I): 1.998 -0.476 ----- -0.372 -0.968 -0.238 RESID 5 (T): 4.384 -0.130 ----- 0.315 0.270 0.139 RESID 6 (P): ----- -0.288 ----- 0.525 -0.204 ----- RESID 7 (S): 1.807 -0.126 ----- 0.165 ----- 0.015 RESID 8 (C): -0.619 0.023 ----- -5.461 11.238 0.490 RESID 9 (Q): -0.163 -0.349 ----- 0.251 -1.145 0.459 RESID 10 (K): 2.602 0.078 ----- 1.674 -0.137 -0.166 RESID 11 (G): 7.612 ----- ----- -0.563 ----- 0.518 RESID 12 (Y): 2.728 0.636 ----- -3.206 1.848 0.758 RESID 13 (F): 2.181 0.197 ----- 0.733 0.094 1.135 RESID 14 (P): ----- 0.431 ----- 0.103 0.876 ----- RESID 15 (C): -1.499 1.026 ----- -6.027 10.201 -0.163 RESID 16 (G): 3.722 ----- ----- -0.225 ----- -0.842 RESID 17 (N): 7.688 -0.150 ----- 0.492 -1.740 0.370 RESID 18 (L): -1.484 0.273 ----- -1.129 0.423 -0.256 RESID 19 (T): 0.299 -0.300 ----- -0.001 -0.448 0.072 RESID 20 (K): 1.616 -0.071 ----- 0.485 1.344 -0.202 RESID 21 (C): 0.764 0.126 ----- -3.034 17.870 -0.123 RESID 22 (L): -5.454 0.054 ----- -1.028 1.535 0.356 RESID 23 (P): ----- 0.949 ----- 0.973 -0.191 ----- RESID 24 (R): 2.509 -0.169 ----- 1.114 0.915 -0.355 RESID 25 (A): 0.279 -0.172 ----- 1.215 ----- 0.270 RESID 26 (F): -2.022 0.512 ----- -1.091 -0.744 0.543 RESID 27 (H): 5.070 1.244 ----- ----- -0.193 1.273 RESID 28 (C): 0.825 0.628 ----- -3.162 10.421 0.484 RESID 29 (D): -2.794 0.155 ----- -1.532 -0.343 1.032 RESID 30 (G): 3.078 ----- ----- 0.480 ----- 0.822 RESID 31 (K): -4.854 0.130 ----- ----- -0.455 -0.480 RESID 32 (D): 5.909 -0.097 ----- -0.720 -1.394 0.467 RESID 33 (D): 4.642 -0.172 ----- 0.270 2.834 2.081 RESID 34 (C): 1.197 -0.019 ----- -2.256 12.537 0.274 RESID 35 (G): 3.230 ----- ----- -0.393 ----- 1.071 RESID 36 (N): -3.219 0.068 ----- -1.833 -0.227 -1.159 RESID 37 (G): 1.927 ----- ----- 0.448 ----- 0.547 RESID 38 (A): 0.283 -0.284 ----- 2.496 -0.285 -0.271 RESID 39 (D): -7.475 -0.324 ----- -1.982 -0.151 1.545 RESID 40 (E): 0.429 0.546 ----- -3.801 0.854 -1.055 RESID 41 (E): 1.945 0.046 ----- -0.637 1.234 -0.615 RESID 42 (N): 3.518 0.006 ----- ----- 0.117 0.173 RESID 43 (C): -0.001 0.041 ----- -3.992 12.420 0.026 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 38 Average Difference: -1.099 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 47 Average Difference: -0.110 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.029 ppm Count: 39 Average Difference: 0.791 +/- 1.893 ppm DATA CS_STAT_INFO CB RMS: 5.418 ppm Count: 34 Average Difference: -2.296 +/- 4.981 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 38 Average Difference: -0.239 +/- 0.685 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.332 0.118 RESID 2 (S): CA 58.088 58.088 58.815 -0.727 RESID 2 (S): CB 64.021 64.021 63.387 0.634 RESID 3 (M): N 122.320 122.320 118.956 3.364 RESID 3 (M): HA 4.500 4.500 4.745 -0.245 RESID 3 (M): CA 55.524 55.524 55.546 -0.022 RESID 3 (M): H 8.398 8.398 8.426 -0.028 RESID 4 (I): N 122.503 122.503 118.017 4.486 RESID 4 (I): HA 4.205 4.205 4.580 -0.375 RESID 4 (I): CA 60.941 60.941 60.643 0.298 RESID 4 (I): CB 38.817 38.817 39.674 -0.857 RESID 4 (I): H 8.162 8.162 7.629 0.533 RESID 5 (T): N 121.702 121.702 115.369 6.333 RESID 5 (T): HA 4.582 4.582 4.270 0.312 RESID 5 (T): CA 59.724 59.724 62.208 -2.484 RESID 5 (T): CB 69.776 69.776 67.753 2.023 RESID 5 (T): H 8.278 8.278 8.421 -0.143 RESID 6 (P): HA 4.415 4.415 4.562 -0.147 RESID 6 (P): CA 63.232 63.232 62.369 0.863 RESID 6 (P): CB 32.443 32.443 32.489 -0.046 RESID 7 (S): N 116.292 116.292 113.719 2.573 RESID 7 (S): HA 4.467 4.467 4.564 -0.097 RESID 7 (S): CA 58.535 58.535 58.510 0.025 RESID 7 (S): H 8.337 8.337 8.407 -0.070 RESID 8 (C): N 119.603 119.603 118.900 0.703 RESID 8 (C): HA 4.791 4.791 4.588 0.203 RESID 8 (C): CA 52.736 52.736 58.017 -5.281 RESID 8 (C): CB 40.977 40.977 29.348 11.629 RESID 8 (C): H 8.381 8.381 7.606 0.775 RESID 9 (Q): N 121.666 121.666 120.645 1.021 RESID 9 (Q): HA 4.189 4.189 4.536 -0.347 RESID 9 (Q): CA 55.411 55.411 54.972 0.439 RESID 9 (Q): CB 29.646 29.646 31.304 -1.658 RESID 9 (Q): H 8.849 8.849 8.582 0.267 RESID 10 (K): N 121.116 121.116 117.813 3.303 RESID 10 (K): HA 4.147 4.147 4.063 0.084 RESID 10 (K): CA 58.495 58.495 56.804 1.691 RESID 10 (K): CB 32.243 32.243 31.832 0.411 RESID 10 (K): H 8.404 8.404 8.499 -0.095 RESID 11 (G): N 112.504 112.504 105.133 7.371 RESID 11 (G): CA 45.286 45.286 46.125 -0.839 RESID 11 (G): H 9.046 9.046 8.539 0.507 RESID 12 (Y): N 122.192 122.192 119.456 2.736 RESID 12 (Y): HA 5.310 5.310 4.685 0.625 RESID 12 (Y): CA 56.384 56.384 59.572 -3.188 RESID 12 (Y): CB 41.083 41.083 39.208 1.875 RESID 12 (Y): H 8.449 8.449 7.735 0.714 RESID 13 (F): N 119.921 119.921 117.151 2.770 RESID 13 (F): HA 5.214 5.214 5.035 0.179 RESID 13 (F): CA 54.578 54.578 54.028 0.550 RESID 13 (F): CB 41.184 41.184 40.581 0.603 RESID 13 (F): H 9.541 9.541 8.589 0.952 RESID 14 (P): HA 5.064 5.064 4.499 0.565 RESID 14 (P): CA 62.163 62.163 61.775 0.388 RESID 14 (P): CB 32.885 32.885 32.012 0.873 RESID 15 (C): N 119.902 119.902 123.659 -3.757 RESID 15 (C): HA 4.827 4.827 3.959 0.868 RESID 15 (C): CA 55.136 55.136 58.695 -3.559 RESID 15 (C): CB 38.087 38.087 24.496 13.591 RESID 15 (C): H 8.183 8.183 8.417 -0.234 RESID 16 (G): N 112.243 112.243 114.124 -1.881 RESID 16 (G): CA 47.158 47.158 47.066 0.092 RESID 16 (G): H 8.055 8.055 8.545 -0.490 RESID 17 (N): N 123.356 123.356 120.404 2.952 RESID 17 (N): HA 4.585 4.585 4.941 -0.356 RESID 17 (N): CA 53.554 53.554 53.046 0.508 RESID 17 (N): CB 38.014 38.014 40.397 -2.383 RESID 17 (N): H 8.674 8.674 8.123 0.551 RESID 18 (L): N 119.935 119.935 121.634 -1.699 RESID 18 (L): HA 4.493 4.493 4.193 0.300 RESID 18 (L): CA 54.336 54.336 55.471 -1.135 RESID 18 (L): CB 43.055 43.055 42.631 0.424 RESID 18 (L): H 7.693 7.693 7.595 0.098 RESID 19 (T): N 113.712 113.712 112.922 0.790 RESID 19 (T): HA 4.074 4.074 4.267 -0.193 RESID 19 (T): CA 61.657 61.657 61.673 -0.016 RESID 19 (T): CB 68.103 68.103 68.562 -0.459 RESID 19 (T): H 8.202 8.202 8.083 0.119 RESID 20 (K): N 123.274 123.274 121.452 1.822 RESID 20 (K): HA 4.259 4.259 4.360 -0.101 RESID 20 (K): CA 56.532 56.532 55.759 0.773 RESID 20 (K): CB 34.993 34.993 33.852 1.141 RESID 20 (K): H 7.480 7.480 7.531 -0.051 RESID 21 (C): N 123.003 123.003 121.884 1.119 RESID 21 (C): HA 5.326 5.326 5.294 0.032 RESID 21 (C): CA 54.861 54.861 57.916 -3.055 RESID 21 (C): CB 45.734 45.734 28.305 17.429 RESID 21 (C): H 8.489 8.489 8.578 -0.089 RESID 22 (L): N 122.788 122.788 126.123 -3.335 RESID 22 (L): HA 4.898 4.898 4.963 -0.065 RESID 22 (L): CA 51.452 51.452 52.145 -0.693 RESID 22 (L): CB 45.053 45.053 43.345 1.708 RESID 22 (L): H 8.853 8.853 8.476 0.377 RESID 23 (P): HA 3.599 3.599 2.327 1.272 RESID 23 (P): CA 62.649 62.649 61.591 1.058 RESID 23 (P): CB 31.974 31.974 32.170 -0.196 RESID 24 (R): N 121.052 121.052 118.346 2.706 RESID 24 (R): HA 4.047 4.047 4.242 -0.195 RESID 24 (R): CA 59.718 59.718 58.559 1.159 RESID 24 (R): CB 29.989 29.989 29.087 0.902 RESID 24 (R): H 8.029 8.029 8.394 -0.365 RESID 25 (A): N 121.473 121.473 121.193 0.280 RESID 25 (A): HA 4.107 4.107 4.278 -0.171 RESID 25 (A): CA 54.816 54.816 53.602 1.214 RESID 25 (A): H 8.513 8.513 8.241 0.272 RESID 26 (F): N 112.036 112.036 115.425 -3.389 RESID 26 (F): HA 4.940 4.940 4.169 0.771 RESID 26 (F): CA 56.391 56.391 57.802 -1.411 RESID 26 (F): CB 37.612 37.612 38.498 -0.886 RESID 26 (F): H 7.973 7.973 7.383 0.590 RESID 27 (H): N 125.821 125.821 121.320 4.501 RESID 27 (H): HA 4.719 4.719 3.494 1.225 RESID 27 (H): CB 28.429 28.429 28.310 0.119 RESID 27 (H): H 8.535 8.535 7.212 1.323 RESID 28 (C): N 125.400 125.400 125.310 0.090 RESID 28 (C): HA 4.683 4.683 4.064 0.619 RESID 28 (C): CA 56.365 56.365 59.842 -3.477 RESID 28 (C): CB 36.346 36.346 25.325 11.021 RESID 28 (C): H 8.840 8.840 8.293 0.547 RESID 29 (D): N 120.999 120.999 124.253 -3.254 RESID 29 (D): HA 4.806 4.806 4.544 0.262 RESID 29 (D): CA 52.838 52.838 54.474 -1.636 RESID 29 (D): CB 41.416 41.416 42.377 -0.961 RESID 29 (D): H 9.539 9.539 8.551 0.988 RESID 30 (G): N 110.119 110.119 107.871 2.248 RESID 30 (G): CA 45.588 45.588 44.990 0.598 RESID 30 (G): H 9.267 9.267 8.568 0.699 RESID 31 (K): N 115.357 115.357 120.398 -5.041 RESID 31 (K): HA 4.756 4.756 4.580 0.176 RESID 31 (K): CB 35.004 35.004 34.989 0.015 RESID 31 (K): H 7.306 7.306 7.614 -0.308 RESID 32 (D): N 125.726 125.726 120.619 5.107 RESID 32 (D): HA 4.684 4.684 4.613 0.071 RESID 32 (D): CA 53.708 53.708 55.276 -1.568 RESID 32 (D): CB 39.743 39.743 41.163 -1.420 RESID 32 (D): H 9.038 9.038 8.597 0.441 RESID 33 (D): N 128.314 128.314 121.652 6.662 RESID 33 (D): HA 4.629 4.629 4.848 -0.219 RESID 33 (D): CA 55.622 55.622 55.228 0.394 RESID 33 (D): CB 44.786 44.786 42.198 2.588 RESID 33 (D): H 10.711 10.711 8.939 1.772 RESID 34 (C): N 119.401 119.401 118.505 0.896 RESID 34 (C): HA 4.369 4.369 4.888 -0.519 RESID 34 (C): CA 58.015 58.015 59.650 -1.635 RESID 34 (C): CB 41.263 41.263 29.672 11.591 RESID 34 (C): H 8.882 8.882 8.092 0.789 RESID 35 (G): N 111.158 111.158 108.764 2.394 RESID 35 (G): CA 45.053 45.053 45.384 -0.331 RESID 35 (G): H 9.647 9.647 8.772 0.875 RESID 36 (N): N 116.001 116.001 120.852 -4.851 RESID 36 (N): HA 4.884 4.884 4.685 0.199 RESID 36 (N): CA 51.306 51.306 53.292 -1.986 RESID 36 (N): CB 39.160 39.160 38.743 0.417 RESID 36 (N): H 7.280 7.280 8.325 -1.045 RESID 37 (G): N 110.006 110.006 106.675 3.331 RESID 37 (G): CA 45.682 45.682 45.249 0.433 RESID 37 (G): H 9.215 9.215 8.400 0.815 RESID 38 (A): N 122.734 122.734 122.807 -0.073 RESID 38 (A): HA 4.101 4.101 4.432 -0.331 RESID 38 (A): CA 55.880 55.880 52.781 3.099 RESID 38 (A): CB 19.138 19.138 19.754 -0.616 RESID 38 (A): H 7.953 7.953 8.239 -0.286 RESID 39 (D): N 110.255 110.255 118.079 -7.824 RESID 39 (D): HA 4.483 4.483 4.769 -0.286 RESID 39 (D): CA 54.468 54.468 56.447 -1.979 RESID 39 (D): CB 39.769 39.769 39.816 -0.047 RESID 39 (D): H 10.386 10.386 8.912 1.474 RESID 40 (E): N 117.907 117.907 117.430 0.477 RESID 40 (E): HA 4.662 4.662 4.141 0.521 RESID 40 (E): CA 54.354 54.354 58.151 -3.797 RESID 40 (E): CB 30.233 30.233 29.456 0.777 RESID 40 (E): H 7.679 7.679 8.653 -0.974 RESID 41 (E): N 120.082 120.082 118.579 1.503 RESID 41 (E): HA 4.342 4.342 4.240 0.102 RESID 41 (E): CA 55.849 55.849 55.851 -0.002 RESID 41 (E): CB 31.532 31.532 30.187 1.345 RESID 41 (E): H 6.964 6.964 7.722 -0.758 RESID 42 (N): N 117.487 117.487 116.149 1.338 RESID 42 (N): HA 4.497 4.497 4.437 0.060 RESID 42 (N): CB 37.147 37.147 37.804 -0.657 RESID 42 (N): H 9.008 9.008 8.866 0.142 RESID 43 (C): N 117.347 117.347 117.243 0.104 RESID 43 (C): HA 4.602 4.602 4.636 -0.034 RESID 43 (C): CA 55.003 55.003 58.646 -3.643 RESID 43 (C): CB 39.436 39.436 27.268 12.168 RESID 43 (C): H 8.294 8.294 8.236 0.058 N HA C CA CB H RESID 3 (M): 3.364 -0.245 ----- -0.022 ----- -0.028 RESID 4 (I): 4.486 -0.375 ----- 0.298 -0.857 0.533 RESID 5 (T): 6.333 0.312 ----- -2.484 2.023 -0.143 RESID 6 (P): ----- -0.147 ----- 0.863 -0.046 ----- RESID 7 (S): 2.573 -0.097 ----- 0.025 ----- -0.070 RESID 8 (C): 0.703 0.203 ----- -5.281 11.629 0.775 RESID 9 (Q): 1.021 -0.347 ----- 0.439 -1.658 0.267 RESID 10 (K): 3.303 0.084 ----- 1.691 0.411 -0.095 RESID 11 (G): 7.371 ----- ----- -0.839 ----- 0.507 RESID 12 (Y): 2.736 0.625 ----- -3.188 1.875 0.714 RESID 13 (F): 2.770 0.179 ----- 0.550 0.603 0.952 RESID 14 (P): ----- 0.565 ----- 0.388 0.873 ----- RESID 15 (C): -3.757 0.868 ----- -3.559 13.591 -0.234 RESID 16 (G): -1.881 ----- ----- 0.092 ----- -0.490 RESID 17 (N): 2.952 -0.356 ----- 0.508 -2.383 0.551 RESID 18 (L): -1.699 0.300 ----- -1.135 0.424 0.098 RESID 19 (T): 0.790 -0.193 ----- -0.016 -0.459 0.119 RESID 20 (K): 1.822 -0.101 ----- 0.773 1.141 -0.051 RESID 21 (C): 1.119 0.032 ----- -3.055 17.429 -0.089 RESID 22 (L): -3.335 -0.065 ----- -0.693 1.708 0.377 RESID 23 (P): ----- 1.272 ----- 1.058 -0.196 ----- RESID 24 (R): 2.706 -0.195 ----- 1.159 0.902 -0.365 RESID 25 (A): 0.280 -0.171 ----- 1.214 ----- 0.272 RESID 26 (F): -3.389 0.771 ----- -1.411 -0.886 0.590 RESID 27 (H): 4.501 1.225 ----- ----- 0.119 1.323 RESID 28 (C): 0.090 0.619 ----- -3.477 11.021 0.547 RESID 29 (D): -3.254 0.262 ----- -1.636 -0.961 0.988 RESID 30 (G): 2.248 ----- ----- 0.598 ----- 0.699 RESID 31 (K): -5.041 0.176 ----- ----- 0.015 -0.308 RESID 32 (D): 5.107 0.071 ----- -1.568 -1.420 0.441 RESID 33 (D): 6.662 -0.219 ----- 0.394 2.588 1.772 RESID 34 (C): 0.896 -0.519 ----- -1.635 11.591 0.789 RESID 35 (G): 2.394 ----- ----- -0.331 ----- 0.875 RESID 36 (N): -4.851 0.199 ----- -1.986 0.417 -1.045 RESID 37 (G): 3.331 ----- ----- 0.433 ----- 0.815 RESID 38 (A): -0.073 -0.331 ----- 3.099 -0.616 -0.286 RESID 39 (D): -7.824 -0.286 ----- -1.979 -0.047 1.474 RESID 40 (E): 0.477 0.521 ----- -3.797 0.777 -0.974 RESID 41 (E): 1.503 0.102 ----- -0.002 1.345 -0.758 RESID 42 (N): 1.338 0.060 ----- ----- -0.657 0.142 RESID 43 (C): 0.104 -0.034 ----- -3.643 12.168 0.058 DATA CS_STAT_INFO N RMS: 3.491 ppm Count: 38 Average Difference: -0.997 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 47 Average Difference: -0.144 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.936 ppm Count: 39 Average Difference: 0.741 +/- 1.812 ppm DATA CS_STAT_INFO CB RMS: 5.598 ppm Count: 34 Average Difference: -2.444 +/- 5.112 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 38 Average Difference: -0.283 +/- 0.633 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.495 -0.045 RESID 2 (S): CA 58.088 58.088 58.487 -0.399 RESID 2 (S): CB 64.021 64.021 63.960 0.061 RESID 3 (M): N 122.320 122.320 122.850 -0.530 RESID 3 (M): HA 4.500 4.500 4.571 -0.071 RESID 3 (M): CA 55.524 55.524 55.434 0.090 RESID 3 (M): H 8.398 8.398 8.365 0.033 RESID 4 (I): N 122.503 122.503 120.020 2.483 RESID 4 (I): HA 4.205 4.205 4.277 -0.072 RESID 4 (I): CA 60.941 60.941 61.789 -0.848 RESID 4 (I): CB 38.817 38.817 38.485 0.332 RESID 4 (I): H 8.162 8.162 7.750 0.412 RESID 5 (T): N 121.702 121.702 113.293 8.409 RESID 5 (T): HA 4.582 4.582 4.679 -0.097 RESID 5 (T): CA 59.724 59.724 59.581 0.143 RESID 5 (T): CB 69.776 69.776 70.269 -0.493 RESID 5 (T): H 8.278 8.278 7.870 0.408 RESID 6 (P): HA 4.415 4.415 4.595 -0.180 RESID 6 (P): CA 63.232 63.232 63.289 -0.057 RESID 6 (P): CB 32.443 32.443 31.848 0.595 RESID 7 (S): N 116.292 116.292 117.487 -1.195 RESID 7 (S): HA 4.467 4.467 4.542 -0.075 RESID 7 (S): CA 58.535 58.535 58.538 -0.003 RESID 7 (S): H 8.337 8.337 8.791 -0.454 RESID 8 (C): N 119.603 119.603 120.540 -0.937 RESID 8 (C): HA 4.791 4.791 4.830 -0.039 RESID 8 (C): CA 52.736 52.736 58.170 -5.434 RESID 8 (C): CB 40.977 40.977 28.651 12.326 RESID 8 (C): H 8.381 8.381 8.247 0.134 RESID 9 (Q): N 121.666 121.666 120.337 1.329 RESID 9 (Q): HA 4.189 4.189 4.501 -0.312 RESID 9 (Q): CA 55.411 55.411 55.045 0.366 RESID 9 (Q): CB 29.646 29.646 30.792 -1.146 RESID 9 (Q): H 8.849 8.849 8.463 0.386 RESID 10 (K): N 121.116 121.116 119.130 1.986 RESID 10 (K): HA 4.147 4.147 4.072 0.075 RESID 10 (K): CA 58.495 58.495 56.985 1.510 RESID 10 (K): CB 32.243 32.243 31.456 0.787 RESID 10 (K): H 8.404 8.404 9.094 -0.690 RESID 11 (G): N 112.504 112.504 103.142 9.362 RESID 11 (G): CA 45.286 45.286 45.151 0.135 RESID 11 (G): H 9.046 9.046 8.481 0.565 RESID 12 (Y): N 122.192 122.192 120.995 1.197 RESID 12 (Y): HA 5.310 5.310 4.807 0.503 RESID 12 (Y): CA 56.384 56.384 59.770 -3.386 RESID 12 (Y): CB 41.083 41.083 39.230 1.853 RESID 12 (Y): H 8.449 8.449 7.804 0.645 RESID 13 (F): N 119.921 119.921 117.531 2.390 RESID 13 (F): HA 5.214 5.214 5.045 0.169 RESID 13 (F): CA 54.578 54.578 53.985 0.593 RESID 13 (F): CB 41.184 41.184 40.899 0.285 RESID 13 (F): H 9.541 9.541 8.461 1.080 RESID 14 (P): HA 5.064 5.064 4.395 0.669 RESID 14 (P): CA 62.163 62.163 62.113 0.050 RESID 14 (P): CB 32.885 32.885 31.822 1.063 RESID 15 (C): N 119.902 119.902 121.848 -1.946 RESID 15 (C): HA 4.827 4.827 3.847 0.980 RESID 15 (C): CA 55.136 55.136 60.173 -5.037 RESID 15 (C): CB 38.087 38.087 28.333 9.754 RESID 15 (C): H 8.183 8.183 8.128 0.055 RESID 16 (G): N 112.243 112.243 109.900 2.343 RESID 16 (G): CA 47.158 47.158 47.134 0.024 RESID 16 (G): H 8.055 8.055 8.734 -0.679 RESID 17 (N): N 123.356 123.356 115.894 7.462 RESID 17 (N): HA 4.585 4.585 4.671 -0.086 RESID 17 (N): CA 53.554 53.554 53.229 0.325 RESID 17 (N): CB 38.014 38.014 39.043 -1.029 RESID 17 (N): H 8.674 8.674 8.321 0.353 RESID 18 (L): N 119.935 119.935 121.091 -1.156 RESID 18 (L): HA 4.493 4.493 4.428 0.065 RESID 18 (L): CA 54.336 54.336 55.808 -1.472 RESID 18 (L): CB 43.055 43.055 42.749 0.306 RESID 18 (L): H 7.693 7.693 7.607 0.086 RESID 19 (T): N 113.712 113.712 112.367 1.345 RESID 19 (T): HA 4.074 4.074 4.305 -0.231 RESID 19 (T): CA 61.657 61.657 61.351 0.306 RESID 19 (T): CB 68.103 68.103 68.638 -0.535 RESID 19 (T): H 8.202 8.202 8.143 0.059 RESID 20 (K): N 123.274 123.274 122.748 0.526 RESID 20 (K): HA 4.259 4.259 4.350 -0.091 RESID 20 (K): CA 56.532 56.532 55.620 0.912 RESID 20 (K): CB 34.993 34.993 33.547 1.446 RESID 20 (K): H 7.480 7.480 7.684 -0.204 RESID 21 (C): N 123.003 123.003 124.095 -1.092 RESID 21 (C): HA 5.326 5.326 4.975 0.351 RESID 21 (C): CA 54.861 54.861 58.411 -3.550 RESID 21 (C): CB 45.734 45.734 27.088 18.646 RESID 21 (C): H 8.489 8.489 8.734 -0.245 RESID 22 (L): N 122.788 122.788 128.612 -5.824 RESID 22 (L): HA 4.898 4.898 4.851 0.047 RESID 22 (L): CA 51.452 51.452 52.482 -1.030 RESID 22 (L): CB 45.053 45.053 43.487 1.566 RESID 22 (L): H 8.853 8.853 8.573 0.280 RESID 23 (P): HA 3.599 3.599 2.714 0.885 RESID 23 (P): CA 62.649 62.649 61.777 0.872 RESID 23 (P): CB 31.974 31.974 32.136 -0.162 RESID 24 (R): N 121.052 121.052 119.035 2.017 RESID 24 (R): HA 4.047 4.047 4.213 -0.166 RESID 24 (R): CA 59.718 59.718 58.655 1.063 RESID 24 (R): CB 29.989 29.989 28.939 1.050 RESID 24 (R): H 8.029 8.029 8.423 -0.394 RESID 25 (A): N 121.473 121.473 121.211 0.262 RESID 25 (A): HA 4.107 4.107 4.265 -0.158 RESID 25 (A): CA 54.816 54.816 53.623 1.193 RESID 25 (A): H 8.513 8.513 8.234 0.279 RESID 26 (F): N 112.036 112.036 114.090 -2.054 RESID 26 (F): HA 4.940 4.940 4.466 0.474 RESID 26 (F): CA 56.391 56.391 57.166 -0.775 RESID 26 (F): CB 37.612 37.612 38.296 -0.684 RESID 26 (F): H 7.973 7.973 7.456 0.517 RESID 27 (H): N 125.821 125.821 120.683 5.138 RESID 27 (H): HA 4.719 4.719 3.491 1.228 RESID 27 (H): CB 28.429 28.429 28.279 0.150 RESID 27 (H): H 8.535 8.535 7.320 1.215 RESID 28 (C): N 125.400 125.400 124.471 0.929 RESID 28 (C): HA 4.683 4.683 3.994 0.689 RESID 28 (C): CA 56.365 56.365 59.615 -3.250 RESID 28 (C): CB 36.346 36.346 25.595 10.751 RESID 28 (C): H 8.840 8.840 8.155 0.685 RESID 29 (D): N 120.999 120.999 123.904 -2.905 RESID 29 (D): HA 4.806 4.806 4.675 0.131 RESID 29 (D): CA 52.838 52.838 54.386 -1.548 RESID 29 (D): CB 41.416 41.416 41.812 -0.396 RESID 29 (D): H 9.539 9.539 8.530 1.009 RESID 30 (G): N 110.119 110.119 107.441 2.678 RESID 30 (G): CA 45.588 45.588 45.236 0.353 RESID 30 (G): H 9.267 9.267 8.520 0.747 RESID 31 (K): N 115.357 115.357 119.469 -4.112 RESID 31 (K): HA 4.756 4.756 4.638 0.118 RESID 31 (K): CB 35.004 35.004 34.947 0.057 RESID 31 (K): H 7.306 7.306 7.666 -0.360 RESID 32 (D): N 125.726 125.726 119.481 6.245 RESID 32 (D): HA 4.684 4.684 4.660 0.024 RESID 32 (D): CA 53.708 53.708 54.824 -1.116 RESID 32 (D): CB 39.743 39.743 41.157 -1.414 RESID 32 (D): H 9.038 9.038 8.473 0.565 RESID 33 (D): N 128.314 128.314 122.409 5.905 RESID 33 (D): HA 4.629 4.629 4.849 -0.220 RESID 33 (D): CA 55.622 55.622 55.761 -0.140 RESID 33 (D): CB 44.786 44.786 42.221 2.564 RESID 33 (D): H 10.711 10.711 8.750 1.961 RESID 34 (C): N 119.401 119.401 117.463 1.938 RESID 34 (C): HA 4.369 4.369 4.643 -0.274 RESID 34 (C): CA 58.015 58.015 59.647 -1.632 RESID 34 (C): CB 41.263 41.263 27.666 13.597 RESID 34 (C): H 8.882 8.882 8.637 0.245 RESID 35 (G): N 111.158 111.158 108.363 2.795 RESID 35 (G): CA 45.053 45.053 46.463 -1.410 RESID 35 (G): H 9.647 9.647 8.561 1.086 RESID 36 (N): N 116.001 116.001 120.379 -4.378 RESID 36 (N): HA 4.884 4.884 4.745 0.139 RESID 36 (N): CA 51.306 51.306 52.851 -1.545 RESID 36 (N): CB 39.160 39.160 39.343 -0.183 RESID 36 (N): H 7.280 7.280 8.243 -0.963 RESID 37 (G): N 110.006 110.006 105.994 4.012 RESID 37 (G): CA 45.682 45.682 45.342 0.340 RESID 37 (G): H 9.215 9.215 8.435 0.780 RESID 38 (A): N 122.734 122.734 122.235 0.499 RESID 38 (A): HA 4.101 4.101 4.531 -0.430 RESID 38 (A): CA 55.880 55.880 52.434 3.446 RESID 38 (A): CB 19.138 19.138 19.817 -0.679 RESID 38 (A): H 7.953 7.953 8.331 -0.378 RESID 39 (D): N 110.255 110.255 119.985 -9.730 RESID 39 (D): HA 4.483 4.483 4.764 -0.281 RESID 39 (D): CA 54.468 54.468 56.604 -2.136 RESID 39 (D): CB 39.769 39.769 40.446 -0.677 RESID 39 (D): H 10.386 10.386 8.904 1.482 RESID 40 (E): N 117.907 117.907 118.662 -0.755 RESID 40 (E): HA 4.662 4.662 4.093 0.569 RESID 40 (E): CA 54.354 54.354 58.680 -4.326 RESID 40 (E): CB 30.233 30.233 29.479 0.754 RESID 40 (E): H 7.679 7.679 8.592 -0.913 RESID 41 (E): N 120.082 120.082 117.960 2.122 RESID 41 (E): HA 4.342 4.342 4.195 0.147 RESID 41 (E): CA 55.849 55.849 56.614 -0.765 RESID 41 (E): CB 31.532 31.532 30.271 1.261 RESID 41 (E): H 6.964 6.964 7.798 -0.834 RESID 42 (N): N 117.487 117.487 113.537 3.950 RESID 42 (N): HA 4.497 4.497 4.448 0.049 RESID 42 (N): CB 37.147 37.147 37.042 0.105 RESID 42 (N): H 9.008 9.008 8.833 0.175 RESID 43 (C): N 117.347 117.347 116.817 0.530 RESID 43 (C): HA 4.602 4.602 4.503 0.099 RESID 43 (C): CA 55.003 55.003 58.726 -3.723 RESID 43 (C): CB 39.436 39.436 26.579 12.857 RESID 43 (C): H 8.294 8.294 8.109 0.185 N HA C CA CB H RESID 3 (M): -0.530 -0.071 ----- 0.090 ----- 0.033 RESID 4 (I): 2.483 -0.072 ----- -0.848 0.332 0.412 RESID 5 (T): 8.409 -0.097 ----- 0.143 -0.493 0.408 RESID 6 (P): ----- -0.180 ----- -0.057 0.595 ----- RESID 7 (S): -1.195 -0.075 ----- -0.003 ----- -0.454 RESID 8 (C): -0.937 -0.039 ----- -5.434 12.326 0.134 RESID 9 (Q): 1.329 -0.312 ----- 0.366 -1.146 0.386 RESID 10 (K): 1.986 0.075 ----- 1.510 0.787 -0.690 RESID 11 (G): 9.362 ----- ----- 0.135 ----- 0.565 RESID 12 (Y): 1.197 0.503 ----- -3.386 1.853 0.645 RESID 13 (F): 2.390 0.169 ----- 0.593 0.285 1.080 RESID 14 (P): ----- 0.669 ----- 0.050 1.063 ----- RESID 15 (C): -1.946 0.980 ----- -5.037 9.754 0.055 RESID 16 (G): 2.343 ----- ----- 0.024 ----- -0.679 RESID 17 (N): 7.462 -0.086 ----- 0.325 -1.029 0.353 RESID 18 (L): -1.156 0.065 ----- -1.472 0.306 0.086 RESID 19 (T): 1.345 -0.231 ----- 0.306 -0.535 0.059 RESID 20 (K): 0.526 -0.091 ----- 0.912 1.446 -0.204 RESID 21 (C): -1.092 0.351 ----- -3.550 18.646 -0.245 RESID 22 (L): -5.824 0.047 ----- -1.030 1.566 0.280 RESID 23 (P): ----- 0.885 ----- 0.872 -0.162 ----- RESID 24 (R): 2.017 -0.166 ----- 1.063 1.050 -0.394 RESID 25 (A): 0.262 -0.158 ----- 1.193 ----- 0.279 RESID 26 (F): -2.054 0.474 ----- -0.775 -0.684 0.517 RESID 27 (H): 5.138 1.228 ----- ----- 0.150 1.215 RESID 28 (C): 0.929 0.689 ----- -3.250 10.751 0.685 RESID 29 (D): -2.905 0.131 ----- -1.548 -0.396 1.009 RESID 30 (G): 2.678 ----- ----- 0.353 ----- 0.747 RESID 31 (K): -4.112 0.118 ----- ----- 0.057 -0.360 RESID 32 (D): 6.245 0.024 ----- -1.116 -1.414 0.565 RESID 33 (D): 5.905 -0.220 ----- -0.140 2.564 1.961 RESID 34 (C): 1.938 -0.274 ----- -1.632 13.597 0.245 RESID 35 (G): 2.795 ----- ----- -1.410 ----- 1.086 RESID 36 (N): -4.378 0.139 ----- -1.545 -0.183 -0.963 RESID 37 (G): 4.012 ----- ----- 0.340 ----- 0.780 RESID 38 (A): 0.499 -0.430 ----- 3.446 -0.679 -0.378 RESID 39 (D): -9.730 -0.281 ----- -2.136 -0.677 1.482 RESID 40 (E): -0.755 0.569 ----- -4.326 0.754 -0.913 RESID 41 (E): 2.122 0.147 ----- -0.765 1.261 -0.834 RESID 42 (N): 3.950 0.049 ----- ----- 0.105 0.175 RESID 43 (C): 0.530 0.099 ----- -3.723 12.857 0.185 DATA CS_STAT_INFO N RMS: 3.934 ppm Count: 38 Average Difference: -1.085 +/- 3.832 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 47 Average Difference: -0.144 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.038 ppm Count: 39 Average Difference: 0.817 +/- 1.891 ppm DATA CS_STAT_INFO CB RMS: 5.655 ppm Count: 34 Average Difference: -2.493 +/- 5.152 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 38 Average Difference: -0.245 +/- 0.670 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.968 -0.518 RESID 2 (S): CA 58.088 58.088 57.517 0.571 RESID 2 (S): CB 64.021 64.021 66.466 -2.445 RESID 3 (M): N 122.320 122.320 120.754 1.566 RESID 3 (M): HA 4.500 4.500 4.609 -0.109 RESID 3 (M): CA 55.524 55.524 55.823 -0.299 RESID 3 (M): H 8.398 8.398 8.330 0.068 RESID 4 (I): N 122.503 122.503 122.132 0.371 RESID 4 (I): HA 4.205 4.205 4.150 0.055 RESID 4 (I): CA 60.941 60.941 61.044 -0.103 RESID 4 (I): CB 38.817 38.817 38.164 0.653 RESID 4 (I): H 8.162 8.162 7.744 0.418 RESID 5 (T): N 121.702 121.702 120.772 0.930 RESID 5 (T): HA 4.582 4.582 4.716 -0.134 RESID 5 (T): CA 59.724 59.724 59.256 0.468 RESID 5 (T): CB 69.776 69.776 68.278 1.498 RESID 5 (T): H 8.278 8.278 8.682 -0.404 RESID 6 (P): HA 4.415 4.415 4.566 -0.151 RESID 6 (P): CA 63.232 63.232 63.170 0.062 RESID 6 (P): CB 32.443 32.443 32.442 0.001 RESID 7 (S): N 116.292 116.292 117.209 -0.917 RESID 7 (S): HA 4.467 4.467 4.527 -0.060 RESID 7 (S): CA 58.535 58.535 58.089 0.446 RESID 7 (S): H 8.337 8.337 8.729 -0.392 RESID 8 (C): N 119.603 119.603 120.870 -1.267 RESID 8 (C): HA 4.791 4.791 4.747 0.044 RESID 8 (C): CA 52.736 52.736 57.760 -5.024 RESID 8 (C): CB 40.977 40.977 27.837 13.140 RESID 8 (C): H 8.381 8.381 8.011 0.370 RESID 9 (Q): N 121.666 121.666 123.858 -2.192 RESID 9 (Q): HA 4.189 4.189 4.445 -0.256 RESID 9 (Q): CA 55.411 55.411 55.387 0.024 RESID 9 (Q): CB 29.646 29.646 31.226 -1.580 RESID 9 (Q): H 8.849 8.849 8.272 0.577 RESID 10 (K): N 121.116 121.116 121.555 -0.439 RESID 10 (K): HA 4.147 4.147 4.078 0.069 RESID 10 (K): CA 58.495 58.495 56.469 2.026 RESID 10 (K): CB 32.243 32.243 32.662 -0.419 RESID 10 (K): H 8.404 8.404 9.061 -0.657 RESID 11 (G): N 112.504 112.504 112.303 0.201 RESID 11 (G): CA 45.286 45.286 45.422 -0.136 RESID 11 (G): H 9.046 9.046 8.690 0.356 RESID 12 (Y): N 122.192 122.192 122.712 -0.520 RESID 12 (Y): HA 5.310 5.310 5.374 -0.064 RESID 12 (Y): CA 56.384 56.384 57.677 -1.293 RESID 12 (Y): CB 41.083 41.083 40.305 0.778 RESID 12 (Y): H 8.449 8.449 7.612 0.837 RESID 13 (F): N 119.921 119.921 117.906 2.015 RESID 13 (F): HA 5.214 5.214 5.025 0.189 RESID 13 (F): CA 54.578 54.578 54.442 0.136 RESID 13 (F): CB 41.184 41.184 41.079 0.105 RESID 13 (F): H 9.541 9.541 8.368 1.173 RESID 14 (P): HA 5.064 5.064 4.584 0.480 RESID 14 (P): CA 62.163 62.163 61.798 0.365 RESID 14 (P): CB 32.885 32.885 31.964 0.921 RESID 15 (C): N 119.902 119.902 124.064 -4.162 RESID 15 (C): HA 4.827 4.827 3.994 0.833 RESID 15 (C): CA 55.136 55.136 59.833 -4.697 RESID 15 (C): CB 38.087 38.087 24.623 13.463 RESID 15 (C): H 8.183 8.183 8.563 -0.380 RESID 16 (G): N 112.243 112.243 116.006 -3.763 RESID 16 (G): CA 47.158 47.158 47.293 -0.135 RESID 16 (G): H 8.055 8.055 8.719 -0.664 RESID 17 (N): N 123.356 123.356 121.158 2.198 RESID 17 (N): HA 4.585 4.585 4.897 -0.312 RESID 17 (N): CA 53.554 53.554 52.470 1.084 RESID 17 (N): CB 38.014 38.014 39.911 -1.897 RESID 17 (N): H 8.674 8.674 8.196 0.478 RESID 18 (L): N 119.935 119.935 121.048 -1.113 RESID 18 (L): HA 4.493 4.493 4.632 -0.139 RESID 18 (L): CA 54.336 54.336 54.879 -0.543 RESID 18 (L): CB 43.055 43.055 43.316 -0.260 RESID 18 (L): H 7.693 7.693 8.179 -0.486 RESID 19 (T): N 113.712 113.712 113.231 0.481 RESID 19 (T): HA 4.074 4.074 4.357 -0.283 RESID 19 (T): CA 61.657 61.657 61.345 0.312 RESID 19 (T): CB 68.103 68.103 68.353 -0.250 RESID 19 (T): H 8.202 8.202 8.241 -0.039 RESID 20 (K): N 123.274 123.274 121.476 1.798 RESID 20 (K): HA 4.259 4.259 4.426 -0.167 RESID 20 (K): CA 56.532 56.532 55.272 1.260 RESID 20 (K): CB 34.993 34.993 34.410 0.583 RESID 20 (K): H 7.480 7.480 7.525 -0.045 RESID 21 (C): N 123.003 123.003 121.378 1.625 RESID 21 (C): HA 5.326 5.326 5.252 0.074 RESID 21 (C): CA 54.861 54.861 58.230 -3.369 RESID 21 (C): CB 45.734 45.734 28.222 17.512 RESID 21 (C): H 8.489 8.489 8.631 -0.142 RESID 22 (L): N 122.788 122.788 128.044 -5.256 RESID 22 (L): HA 4.898 4.898 4.772 0.126 RESID 22 (L): CA 51.452 51.452 52.745 -1.293 RESID 22 (L): CB 45.053 45.053 43.948 1.105 RESID 22 (L): H 8.853 8.853 8.377 0.476 RESID 23 (P): HA 3.599 3.599 2.643 0.956 RESID 23 (P): CA 62.649 62.649 61.673 0.976 RESID 23 (P): CB 31.974 31.974 32.166 -0.192 RESID 24 (R): N 121.052 121.052 118.488 2.564 RESID 24 (R): HA 4.047 4.047 4.347 -0.300 RESID 24 (R): CA 59.718 59.718 58.485 1.233 RESID 24 (R): CB 29.989 29.989 29.235 0.754 RESID 24 (R): H 8.029 8.029 8.411 -0.382 RESID 25 (A): N 121.473 121.473 121.047 0.426 RESID 25 (A): HA 4.107 4.107 4.287 -0.180 RESID 25 (A): CA 54.816 54.816 53.434 1.382 RESID 25 (A): H 8.513 8.513 8.201 0.312 RESID 26 (F): N 112.036 112.036 114.494 -2.458 RESID 26 (F): HA 4.940 4.940 4.439 0.501 RESID 26 (F): CA 56.391 56.391 57.517 -1.126 RESID 26 (F): CB 37.612 37.612 38.258 -0.646 RESID 26 (F): H 7.973 7.973 7.453 0.520 RESID 27 (H): N 125.821 125.821 120.862 4.959 RESID 27 (H): HA 4.719 4.719 3.474 1.245 RESID 27 (H): CB 28.429 28.429 28.366 0.063 RESID 27 (H): H 8.535 8.535 7.225 1.310 RESID 28 (C): N 125.400 125.400 124.692 0.708 RESID 28 (C): HA 4.683 4.683 4.012 0.671 RESID 28 (C): CA 56.365 56.365 59.562 -3.197 RESID 28 (C): CB 36.346 36.346 25.631 10.715 RESID 28 (C): H 8.840 8.840 8.230 0.610 RESID 29 (D): N 120.999 120.999 123.330 -2.331 RESID 29 (D): HA 4.806 4.806 4.627 0.179 RESID 29 (D): CA 52.838 52.838 54.361 -1.523 RESID 29 (D): CB 41.416 41.416 41.670 -0.254 RESID 29 (D): H 9.539 9.539 8.500 1.039 RESID 30 (G): N 110.119 110.119 107.357 2.762 RESID 30 (G): CA 45.588 45.588 45.024 0.564 RESID 30 (G): H 9.267 9.267 8.511 0.756 RESID 31 (K): N 115.357 115.357 119.707 -4.350 RESID 31 (K): HA 4.756 4.756 4.562 0.194 RESID 31 (K): CB 35.004 35.004 34.340 0.664 RESID 31 (K): H 7.306 7.306 7.644 -0.338 RESID 32 (D): N 125.726 125.726 120.122 5.604 RESID 32 (D): HA 4.684 4.684 5.032 -0.348 RESID 32 (D): CA 53.708 53.708 54.703 -0.995 RESID 32 (D): CB 39.743 39.743 41.974 -2.231 RESID 32 (D): H 9.038 9.038 8.399 0.639 RESID 33 (D): N 128.314 128.314 123.026 5.288 RESID 33 (D): HA 4.629 4.629 4.847 -0.218 RESID 33 (D): CA 55.622 55.622 55.366 0.256 RESID 33 (D): CB 44.786 44.786 41.408 3.378 RESID 33 (D): H 10.711 10.711 9.149 1.562 RESID 34 (C): N 119.401 119.401 117.958 1.443 RESID 34 (C): HA 4.369 4.369 4.514 -0.145 RESID 34 (C): CA 58.015 58.015 59.841 -1.826 RESID 34 (C): CB 41.263 41.263 28.598 12.665 RESID 34 (C): H 8.882 8.882 8.205 0.677 RESID 35 (G): N 111.158 111.158 108.709 2.449 RESID 35 (G): CA 45.053 45.053 46.058 -1.005 RESID 35 (G): H 9.647 9.647 8.458 1.189 RESID 36 (N): N 116.001 116.001 120.145 -4.144 RESID 36 (N): HA 4.884 4.884 4.787 0.097 RESID 36 (N): CA 51.306 51.306 53.088 -1.782 RESID 36 (N): CB 39.160 39.160 39.213 -0.053 RESID 36 (N): H 7.280 7.280 8.335 -1.055 RESID 37 (G): N 110.006 110.006 105.636 4.370 RESID 37 (G): CA 45.682 45.682 45.440 0.242 RESID 37 (G): H 9.215 9.215 8.432 0.783 RESID 38 (A): N 122.734 122.734 121.655 1.079 RESID 38 (A): HA 4.101 4.101 4.517 -0.416 RESID 38 (A): CA 55.880 55.880 52.102 3.778 RESID 38 (A): CB 19.138 19.138 19.742 -0.604 RESID 38 (A): H 7.953 7.953 8.315 -0.362 RESID 39 (D): N 110.255 110.255 118.123 -7.868 RESID 39 (D): HA 4.483 4.483 4.758 -0.275 RESID 39 (D): CA 54.468 54.468 56.254 -1.786 RESID 39 (D): CB 39.769 39.769 40.235 -0.466 RESID 39 (D): H 10.386 10.386 8.931 1.455 RESID 40 (E): N 117.907 117.907 117.527 0.380 RESID 40 (E): HA 4.662 4.662 4.155 0.507 RESID 40 (E): CA 54.354 54.354 57.740 -3.386 RESID 40 (E): CB 30.233 30.233 29.347 0.886 RESID 40 (E): H 7.679 7.679 8.767 -1.088 RESID 41 (E): N 120.082 120.082 118.748 1.334 RESID 41 (E): HA 4.342 4.342 4.319 0.023 RESID 41 (E): CA 55.849 55.849 55.896 -0.047 RESID 41 (E): CB 31.532 31.532 30.141 1.391 RESID 41 (E): H 6.964 6.964 7.500 -0.536 RESID 42 (N): N 117.487 117.487 114.370 3.117 RESID 42 (N): HA 4.497 4.497 4.387 0.110 RESID 42 (N): CB 37.147 37.147 36.853 0.293 RESID 42 (N): H 9.008 9.008 8.847 0.161 RESID 43 (C): N 117.347 117.347 114.242 3.105 RESID 43 (C): HA 4.602 4.602 4.581 0.021 RESID 43 (C): CA 55.003 55.003 58.823 -3.820 RESID 43 (C): CB 39.436 39.436 27.884 11.553 RESID 43 (C): H 8.294 8.294 8.211 0.083 N HA C CA CB H RESID 3 (M): 1.566 -0.109 ----- -0.299 ----- 0.068 RESID 4 (I): 0.371 0.055 ----- -0.103 0.653 0.418 RESID 5 (T): 0.930 -0.134 ----- 0.468 1.498 -0.404 RESID 6 (P): ----- -0.151 ----- 0.062 0.001 ----- RESID 7 (S): -0.917 -0.060 ----- 0.446 ----- -0.392 RESID 8 (C): -1.267 0.044 ----- -5.024 13.140 0.370 RESID 9 (Q): -2.192 -0.256 ----- 0.024 -1.580 0.577 RESID 10 (K): -0.439 0.069 ----- 2.026 -0.419 -0.657 RESID 11 (G): 0.201 ----- ----- -0.136 ----- 0.356 RESID 12 (Y): -0.520 -0.064 ----- -1.293 0.778 0.837 RESID 13 (F): 2.015 0.189 ----- 0.136 0.105 1.173 RESID 14 (P): ----- 0.480 ----- 0.365 0.921 ----- RESID 15 (C): -4.162 0.833 ----- -4.697 13.463 -0.380 RESID 16 (G): -3.763 ----- ----- -0.135 ----- -0.664 RESID 17 (N): 2.198 -0.312 ----- 1.084 -1.897 0.478 RESID 18 (L): -1.113 -0.139 ----- -0.543 -0.260 -0.486 RESID 19 (T): 0.481 -0.283 ----- 0.312 -0.250 -0.039 RESID 20 (K): 1.798 -0.167 ----- 1.260 0.583 -0.045 RESID 21 (C): 1.625 0.074 ----- -3.369 17.512 -0.142 RESID 22 (L): -5.256 0.126 ----- -1.293 1.105 0.476 RESID 23 (P): ----- 0.956 ----- 0.976 -0.192 ----- RESID 24 (R): 2.564 -0.300 ----- 1.233 0.754 -0.382 RESID 25 (A): 0.426 -0.180 ----- 1.382 ----- 0.312 RESID 26 (F): -2.458 0.501 ----- -1.126 -0.646 0.520 RESID 27 (H): 4.959 1.245 ----- ----- 0.063 1.310 RESID 28 (C): 0.708 0.671 ----- -3.197 10.715 0.610 RESID 29 (D): -2.331 0.179 ----- -1.523 -0.254 1.039 RESID 30 (G): 2.762 ----- ----- 0.564 ----- 0.756 RESID 31 (K): -4.350 0.194 ----- ----- 0.664 -0.338 RESID 32 (D): 5.604 -0.348 ----- -0.995 -2.231 0.639 RESID 33 (D): 5.288 -0.218 ----- 0.256 3.378 1.562 RESID 34 (C): 1.443 -0.145 ----- -1.826 12.665 0.677 RESID 35 (G): 2.449 ----- ----- -1.005 ----- 1.189 RESID 36 (N): -4.144 0.097 ----- -1.782 -0.053 -1.055 RESID 37 (G): 4.370 ----- ----- 0.242 ----- 0.783 RESID 38 (A): 1.079 -0.416 ----- 3.778 -0.604 -0.362 RESID 39 (D): -7.868 -0.275 ----- -1.786 -0.466 1.455 RESID 40 (E): 0.380 0.507 ----- -3.386 0.886 -1.088 RESID 41 (E): 1.334 0.023 ----- -0.047 1.391 -0.536 RESID 42 (N): 3.117 0.110 ----- ----- 0.293 0.161 RESID 43 (C): 3.105 0.021 ----- -3.820 11.553 0.083 DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 38 Average Difference: -0.263 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 47 Average Difference: -0.109 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.901 ppm Count: 39 Average Difference: 0.569 +/- 1.838 ppm DATA CS_STAT_INFO CB RMS: 5.710 ppm Count: 34 Average Difference: -2.377 +/- 5.270 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 38 Average Difference: -0.234 +/- 0.686 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.238 0.212 RESID 2 (S): CA 58.088 58.088 59.234 -1.146 RESID 2 (S): CB 64.021 64.021 63.512 0.509 RESID 3 (M): N 122.320 122.320 120.008 2.312 RESID 3 (M): HA 4.500 4.500 4.484 0.016 RESID 3 (M): CA 55.524 55.524 55.611 -0.087 RESID 3 (M): H 8.398 8.398 8.422 -0.024 RESID 4 (I): N 122.503 122.503 119.819 2.684 RESID 4 (I): HA 4.205 4.205 4.307 -0.102 RESID 4 (I): CA 60.941 60.941 61.633 -0.692 RESID 4 (I): CB 38.817 38.817 38.011 0.806 RESID 4 (I): H 8.162 8.162 7.980 0.182 RESID 5 (T): N 121.702 121.702 117.541 4.161 RESID 5 (T): HA 4.582 4.582 4.874 -0.292 RESID 5 (T): CA 59.724 59.724 59.499 0.225 RESID 5 (T): CB 69.776 69.776 69.498 0.278 RESID 5 (T): H 8.278 8.278 8.080 0.198 RESID 6 (P): HA 4.415 4.415 4.508 -0.093 RESID 6 (P): CA 63.232 63.232 62.859 0.373 RESID 6 (P): CB 32.443 32.443 32.668 -0.225 RESID 7 (S): N 116.292 116.292 113.914 2.378 RESID 7 (S): HA 4.467 4.467 4.505 -0.038 RESID 7 (S): CA 58.535 58.535 58.360 0.175 RESID 7 (S): H 8.337 8.337 8.583 -0.246 RESID 8 (C): N 119.603 119.603 119.478 0.125 RESID 8 (C): HA 4.791 4.791 4.907 -0.116 RESID 8 (C): CA 52.736 52.736 56.498 -3.762 RESID 8 (C): CB 40.977 40.977 28.611 12.366 RESID 8 (C): H 8.381 8.381 8.075 0.306 RESID 9 (Q): N 121.666 121.666 123.383 -1.717 RESID 9 (Q): HA 4.189 4.189 4.495 -0.306 RESID 9 (Q): CA 55.411 55.411 55.254 0.157 RESID 9 (Q): CB 29.646 29.646 30.970 -1.324 RESID 9 (Q): H 8.849 8.849 8.285 0.564 RESID 10 (K): N 121.116 121.116 120.043 1.073 RESID 10 (K): HA 4.147 4.147 4.089 0.058 RESID 10 (K): CA 58.495 58.495 56.595 1.900 RESID 10 (K): CB 32.243 32.243 32.635 -0.392 RESID 10 (K): H 8.404 8.404 9.010 -0.606 RESID 11 (G): N 112.504 112.504 111.720 0.784 RESID 11 (G): CA 45.286 45.286 45.699 -0.413 RESID 11 (G): H 9.046 9.046 8.711 0.335 RESID 12 (Y): N 122.192 122.192 121.977 0.215 RESID 12 (Y): HA 5.310 5.310 5.384 -0.074 RESID 12 (Y): CA 56.384 56.384 57.530 -1.146 RESID 12 (Y): CB 41.083 41.083 40.373 0.710 RESID 12 (Y): H 8.449 8.449 7.711 0.738 RESID 13 (F): N 119.921 119.921 117.077 2.844 RESID 13 (F): HA 5.214 5.214 5.058 0.156 RESID 13 (F): CA 54.578 54.578 54.508 0.070 RESID 13 (F): CB 41.184 41.184 40.574 0.610 RESID 13 (F): H 9.541 9.541 8.571 0.970 RESID 14 (P): HA 5.064 5.064 4.599 0.465 RESID 14 (P): CA 62.163 62.163 61.867 0.295 RESID 14 (P): CB 32.885 32.885 31.594 1.291 RESID 15 (C): N 119.902 119.902 124.875 -4.973 RESID 15 (C): HA 4.827 4.827 3.871 0.956 RESID 15 (C): CA 55.136 55.136 59.011 -3.875 RESID 15 (C): CB 38.087 38.087 25.029 13.058 RESID 15 (C): H 8.183 8.183 8.228 -0.045 RESID 16 (G): N 112.243 112.243 117.379 -5.136 RESID 16 (G): CA 47.158 47.158 47.200 -0.042 RESID 16 (G): H 8.055 8.055 8.478 -0.423 RESID 17 (N): N 123.356 123.356 121.616 1.740 RESID 17 (N): HA 4.585 4.585 4.897 -0.312 RESID 17 (N): CA 53.554 53.554 52.686 0.868 RESID 17 (N): CB 38.014 38.014 40.168 -2.154 RESID 17 (N): H 8.674 8.674 8.346 0.328 RESID 18 (L): N 119.935 119.935 121.511 -1.576 RESID 18 (L): HA 4.493 4.493 4.232 0.261 RESID 18 (L): CA 54.336 54.336 55.472 -1.136 RESID 18 (L): CB 43.055 43.055 42.667 0.388 RESID 18 (L): H 7.693 7.693 7.809 -0.116 RESID 19 (T): N 113.712 113.712 113.724 -0.012 RESID 19 (T): HA 4.074 4.074 4.337 -0.263 RESID 19 (T): CA 61.657 61.657 61.912 -0.255 RESID 19 (T): CB 68.103 68.103 68.208 -0.105 RESID 19 (T): H 8.202 8.202 8.254 -0.052 RESID 20 (K): N 123.274 123.274 121.746 1.528 RESID 20 (K): HA 4.259 4.259 4.352 -0.093 RESID 20 (K): CA 56.532 56.532 55.703 0.829 RESID 20 (K): CB 34.993 34.993 33.928 1.065 RESID 20 (K): H 7.480 7.480 7.533 -0.053 RESID 21 (C): N 123.003 123.003 123.096 -0.093 RESID 21 (C): HA 5.326 5.326 5.298 0.028 RESID 21 (C): CA 54.861 54.861 57.991 -3.130 RESID 21 (C): CB 45.734 45.734 27.578 18.156 RESID 21 (C): H 8.489 8.489 8.645 -0.156 RESID 22 (L): N 122.788 122.788 127.450 -4.662 RESID 22 (L): HA 4.898 4.898 5.054 -0.156 RESID 22 (L): CA 51.452 51.452 51.944 -0.492 RESID 22 (L): CB 45.053 45.053 44.484 0.569 RESID 22 (L): H 8.853 8.853 8.701 0.152 RESID 23 (P): HA 3.599 3.599 3.070 0.529 RESID 23 (P): CA 62.649 62.649 61.826 0.823 RESID 23 (P): CB 31.974 31.974 32.300 -0.325 RESID 24 (R): N 121.052 121.052 118.978 2.074 RESID 24 (R): HA 4.047 4.047 4.209 -0.162 RESID 24 (R): CA 59.718 59.718 58.651 1.067 RESID 24 (R): CB 29.989 29.989 29.253 0.736 RESID 24 (R): H 8.029 8.029 8.390 -0.361 RESID 25 (A): N 121.473 121.473 121.226 0.247 RESID 25 (A): HA 4.107 4.107 4.257 -0.150 RESID 25 (A): CA 54.816 54.816 53.588 1.228 RESID 25 (A): H 8.513 8.513 8.261 0.252 RESID 26 (F): N 112.036 112.036 114.740 -2.704 RESID 26 (F): HA 4.940 4.940 4.166 0.774 RESID 26 (F): CA 56.391 56.391 57.806 -1.415 RESID 26 (F): CB 37.612 37.612 38.297 -0.685 RESID 26 (F): H 7.973 7.973 7.410 0.563 RESID 27 (H): N 125.821 125.821 120.682 5.139 RESID 27 (H): HA 4.719 4.719 3.476 1.243 RESID 27 (H): CB 28.429 28.429 28.531 -0.102 RESID 27 (H): H 8.535 8.535 7.125 1.410 RESID 28 (C): N 125.400 125.400 124.886 0.514 RESID 28 (C): HA 4.683 4.683 4.042 0.641 RESID 28 (C): CA 56.365 56.365 59.796 -3.431 RESID 28 (C): CB 36.346 36.346 25.348 10.998 RESID 28 (C): H 8.840 8.840 8.321 0.519 RESID 29 (D): N 120.999 120.999 123.246 -2.247 RESID 29 (D): HA 4.806 4.806 4.605 0.201 RESID 29 (D): CA 52.838 52.838 54.251 -1.413 RESID 29 (D): CB 41.416 41.416 41.679 -0.264 RESID 29 (D): H 9.539 9.539 8.624 0.915 RESID 30 (G): N 110.119 110.119 107.185 2.934 RESID 30 (G): CA 45.588 45.588 45.066 0.522 RESID 30 (G): H 9.267 9.267 8.563 0.704 RESID 31 (K): N 115.357 115.357 120.157 -4.800 RESID 31 (K): HA 4.756 4.756 4.633 0.123 RESID 31 (K): CB 35.004 35.004 35.542 -0.538 RESID 31 (K): H 7.306 7.306 8.042 -0.736 RESID 32 (D): N 125.726 125.726 119.560 6.166 RESID 32 (D): HA 4.684 4.684 4.662 0.022 RESID 32 (D): CA 53.708 53.708 54.125 -0.417 RESID 32 (D): CB 39.743 39.743 41.305 -1.562 RESID 32 (D): H 9.038 9.038 8.348 0.690 RESID 33 (D): N 128.314 128.314 122.780 5.534 RESID 33 (D): HA 4.629 4.629 4.836 -0.207 RESID 33 (D): CA 55.622 55.622 55.196 0.426 RESID 33 (D): CB 44.786 44.786 42.223 2.563 RESID 33 (D): H 10.711 10.711 8.373 2.338 RESID 34 (C): N 119.401 119.401 118.107 1.294 RESID 34 (C): HA 4.369 4.369 4.134 0.235 RESID 34 (C): CA 58.015 58.015 61.909 -3.894 RESID 34 (C): CB 41.263 41.263 28.008 13.255 RESID 34 (C): H 8.882 8.882 8.291 0.591 RESID 35 (G): N 111.158 111.158 106.120 5.038 RESID 35 (G): CA 45.053 45.053 46.174 -1.121 RESID 35 (G): H 9.647 9.647 8.528 1.119 RESID 36 (N): N 116.001 116.001 119.707 -3.706 RESID 36 (N): HA 4.884 4.884 4.761 0.123 RESID 36 (N): CA 51.306 51.306 53.075 -1.769 RESID 36 (N): CB 39.160 39.160 39.832 -0.672 RESID 36 (N): H 7.280 7.280 8.259 -0.979 RESID 37 (G): N 110.006 110.006 107.208 2.798 RESID 37 (G): CA 45.682 45.682 45.279 0.403 RESID 37 (G): H 9.215 9.215 8.214 1.001 RESID 38 (A): N 122.734 122.734 121.832 0.902 RESID 38 (A): HA 4.101 4.101 4.611 -0.510 RESID 38 (A): CA 55.880 55.880 52.653 3.227 RESID 38 (A): CB 19.138 19.138 19.948 -0.810 RESID 38 (A): H 7.953 7.953 8.405 -0.452 RESID 39 (D): N 110.255 110.255 119.014 -8.759 RESID 39 (D): HA 4.483 4.483 4.887 -0.404 RESID 39 (D): CA 54.468 54.468 55.852 -1.384 RESID 39 (D): CB 39.769 39.769 41.142 -1.373 RESID 39 (D): H 10.386 10.386 8.838 1.548 RESID 40 (E): N 117.907 117.907 118.468 -0.561 RESID 40 (E): HA 4.662 4.662 4.159 0.503 RESID 40 (E): CA 54.354 54.354 58.562 -4.208 RESID 40 (E): CB 30.233 30.233 29.557 0.676 RESID 40 (E): H 7.679 7.679 8.718 -1.039 RESID 41 (E): N 120.082 120.082 118.406 1.676 RESID 41 (E): HA 4.342 4.342 4.233 0.109 RESID 41 (E): CA 55.849 55.849 56.739 -0.889 RESID 41 (E): CB 31.532 31.532 29.994 1.538 RESID 41 (E): H 6.964 6.964 7.769 -0.805 RESID 42 (N): N 117.487 117.487 115.883 1.604 RESID 42 (N): HA 4.497 4.497 4.383 0.114 RESID 42 (N): CB 37.147 37.147 38.208 -1.061 RESID 42 (N): H 9.008 9.008 8.777 0.231 RESID 43 (C): N 117.347 117.347 115.298 2.049 RESID 43 (C): HA 4.602 4.602 4.590 0.012 RESID 43 (C): CA 55.003 55.003 57.839 -2.836 RESID 43 (C): CB 39.436 39.436 26.781 12.655 RESID 43 (C): H 8.294 8.294 8.194 0.100 N HA C CA CB H RESID 3 (M): 2.312 0.016 ----- -0.087 ----- -0.024 RESID 4 (I): 2.684 -0.102 ----- -0.692 0.806 0.182 RESID 5 (T): 4.161 -0.292 ----- 0.225 0.278 0.198 RESID 6 (P): ----- -0.093 ----- 0.373 -0.225 ----- RESID 7 (S): 2.378 -0.038 ----- 0.175 ----- -0.246 RESID 8 (C): 0.125 -0.116 ----- -3.762 12.366 0.306 RESID 9 (Q): -1.717 -0.306 ----- 0.157 -1.324 0.564 RESID 10 (K): 1.073 0.058 ----- 1.900 -0.392 -0.606 RESID 11 (G): 0.784 ----- ----- -0.413 ----- 0.335 RESID 12 (Y): 0.215 -0.074 ----- -1.146 0.710 0.738 RESID 13 (F): 2.844 0.156 ----- 0.070 0.610 0.970 RESID 14 (P): ----- 0.465 ----- 0.295 1.291 ----- RESID 15 (C): -4.973 0.956 ----- -3.875 13.058 -0.045 RESID 16 (G): -5.136 ----- ----- -0.042 ----- -0.423 RESID 17 (N): 1.740 -0.312 ----- 0.868 -2.154 0.328 RESID 18 (L): -1.576 0.261 ----- -1.136 0.388 -0.116 RESID 19 (T): -0.012 -0.263 ----- -0.255 -0.105 -0.052 RESID 20 (K): 1.528 -0.093 ----- 0.829 1.065 -0.053 RESID 21 (C): -0.093 0.028 ----- -3.130 18.156 -0.156 RESID 22 (L): -4.662 -0.156 ----- -0.492 0.569 0.152 RESID 23 (P): ----- 0.529 ----- 0.823 -0.325 ----- RESID 24 (R): 2.074 -0.162 ----- 1.067 0.736 -0.361 RESID 25 (A): 0.247 -0.150 ----- 1.228 ----- 0.252 RESID 26 (F): -2.704 0.774 ----- -1.415 -0.685 0.563 RESID 27 (H): 5.139 1.243 ----- ----- -0.102 1.410 RESID 28 (C): 0.514 0.641 ----- -3.431 10.998 0.519 RESID 29 (D): -2.247 0.201 ----- -1.413 -0.264 0.915 RESID 30 (G): 2.934 ----- ----- 0.522 ----- 0.704 RESID 31 (K): -4.800 0.123 ----- ----- -0.538 -0.736 RESID 32 (D): 6.166 0.022 ----- -0.417 -1.562 0.690 RESID 33 (D): 5.534 -0.207 ----- 0.426 2.563 2.338 RESID 34 (C): 1.294 0.235 ----- -3.894 13.255 0.591 RESID 35 (G): 5.038 ----- ----- -1.121 ----- 1.119 RESID 36 (N): -3.706 0.123 ----- -1.769 -0.672 -0.979 RESID 37 (G): 2.798 ----- ----- 0.403 ----- 1.001 RESID 38 (A): 0.902 -0.510 ----- 3.227 -0.810 -0.452 RESID 39 (D): -8.759 -0.404 ----- -1.384 -1.373 1.548 RESID 40 (E): -0.561 0.503 ----- -4.208 0.676 -1.039 RESID 41 (E): 1.676 0.109 ----- -0.889 1.538 -0.805 RESID 42 (N): 1.604 0.114 ----- ----- -1.061 0.231 RESID 43 (C): 2.049 0.012 ----- -2.836 12.655 0.100 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 38 Average Difference: -0.444 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 47 Average Difference: -0.136 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.808 ppm Count: 39 Average Difference: 0.676 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 5.788 ppm Count: 34 Average Difference: -2.372 +/- 5.359 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 38 Average Difference: -0.254 +/- 0.716 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.730 -0.280 RESID 2 (S): CA 58.088 58.088 58.705 -0.617 RESID 2 (S): CB 64.021 64.021 63.970 0.051 RESID 3 (M): N 122.320 122.320 121.067 1.253 RESID 3 (M): HA 4.500 4.500 4.838 -0.338 RESID 3 (M): CA 55.524 55.524 55.260 0.264 RESID 3 (M): H 8.398 8.398 7.867 0.531 RESID 4 (I): N 122.503 122.503 123.517 -1.014 RESID 4 (I): HA 4.205 4.205 4.623 -0.418 RESID 4 (I): CA 60.941 60.941 61.318 -0.377 RESID 4 (I): CB 38.817 38.817 40.181 -1.364 RESID 4 (I): H 8.162 8.162 8.300 -0.138 RESID 5 (T): N 121.702 121.702 120.552 1.150 RESID 5 (T): HA 4.582 4.582 4.836 -0.254 RESID 5 (T): CA 59.724 59.724 60.243 -0.519 RESID 5 (T): CB 69.776 69.776 68.998 0.778 RESID 5 (T): H 8.278 8.278 8.128 0.150 RESID 6 (P): HA 4.415 4.415 4.571 -0.156 RESID 6 (P): CA 63.232 63.232 62.915 0.317 RESID 6 (P): CB 32.443 32.443 32.712 -0.268 RESID 7 (S): N 116.292 116.292 115.270 1.022 RESID 7 (S): HA 4.467 4.467 4.511 -0.044 RESID 7 (S): CA 58.535 58.535 58.229 0.306 RESID 7 (S): H 8.337 8.337 8.691 -0.354 RESID 8 (C): N 119.603 119.603 120.192 -0.589 RESID 8 (C): HA 4.791 4.791 4.657 0.134 RESID 8 (C): CA 52.736 52.736 57.214 -4.478 RESID 8 (C): CB 40.977 40.977 29.325 11.652 RESID 8 (C): H 8.381 8.381 8.018 0.363 RESID 9 (Q): N 121.666 121.666 122.242 -0.576 RESID 9 (Q): HA 4.189 4.189 4.289 -0.100 RESID 9 (Q): CA 55.411 55.411 55.985 -0.574 RESID 9 (Q): CB 29.646 29.646 29.389 0.257 RESID 9 (Q): H 8.849 8.849 8.488 0.361 RESID 10 (K): N 121.116 121.116 116.529 4.587 RESID 10 (K): HA 4.147 4.147 4.119 0.028 RESID 10 (K): CA 58.495 58.495 57.244 1.251 RESID 10 (K): CB 32.243 32.243 32.411 -0.168 RESID 10 (K): H 8.404 8.404 8.625 -0.221 RESID 11 (G): N 112.504 112.504 108.886 3.618 RESID 11 (G): CA 45.286 45.286 44.887 0.399 RESID 11 (G): H 9.046 9.046 8.731 0.315 RESID 12 (Y): N 122.192 122.192 119.268 2.924 RESID 12 (Y): HA 5.310 5.310 5.271 0.039 RESID 12 (Y): CA 56.384 56.384 57.482 -1.098 RESID 12 (Y): CB 41.083 41.083 41.260 -0.177 RESID 12 (Y): H 8.449 8.449 7.934 0.515 RESID 13 (F): N 119.921 119.921 118.812 1.109 RESID 13 (F): HA 5.214 5.214 5.073 0.141 RESID 13 (F): CA 54.578 54.578 54.228 0.350 RESID 13 (F): CB 41.184 41.184 40.602 0.582 RESID 13 (F): H 9.541 9.541 8.587 0.954 RESID 14 (P): HA 5.064 5.064 4.395 0.669 RESID 14 (P): CA 62.163 62.163 61.911 0.251 RESID 14 (P): CB 32.885 32.885 31.935 0.950 RESID 15 (C): N 119.902 119.902 123.961 -4.059 RESID 15 (C): HA 4.827 4.827 3.899 0.928 RESID 15 (C): CA 55.136 55.136 58.972 -3.836 RESID 15 (C): CB 38.087 38.087 24.269 13.818 RESID 15 (C): H 8.183 8.183 8.323 -0.140 RESID 16 (G): N 112.243 112.243 113.246 -1.003 RESID 16 (G): CA 47.158 47.158 46.750 0.408 RESID 16 (G): H 8.055 8.055 8.457 -0.402 RESID 17 (N): N 123.356 123.356 121.021 2.335 RESID 17 (N): HA 4.585 4.585 4.804 -0.219 RESID 17 (N): CA 53.554 53.554 53.075 0.478 RESID 17 (N): CB 38.014 38.014 39.721 -1.707 RESID 17 (N): H 8.674 8.674 8.391 0.283 RESID 18 (L): N 119.935 119.935 121.239 -1.304 RESID 18 (L): HA 4.493 4.493 4.329 0.164 RESID 18 (L): CA 54.336 54.336 55.653 -1.317 RESID 18 (L): CB 43.055 43.055 42.589 0.466 RESID 18 (L): H 7.693 7.693 7.574 0.119 RESID 19 (T): N 113.712 113.712 113.268 0.444 RESID 19 (T): HA 4.074 4.074 4.317 -0.243 RESID 19 (T): CA 61.657 61.657 61.330 0.327 RESID 19 (T): CB 68.103 68.103 68.539 -0.436 RESID 19 (T): H 8.202 8.202 8.098 0.104 RESID 20 (K): N 123.274 123.274 122.402 0.872 RESID 20 (K): HA 4.259 4.259 4.338 -0.079 RESID 20 (K): CA 56.532 56.532 55.768 0.764 RESID 20 (K): CB 34.993 34.993 33.398 1.595 RESID 20 (K): H 7.480 7.480 7.572 -0.092 RESID 21 (C): N 123.003 123.003 123.660 -0.657 RESID 21 (C): HA 5.326 5.326 5.112 0.214 RESID 21 (C): CA 54.861 54.861 58.164 -3.303 RESID 21 (C): CB 45.734 45.734 27.345 18.389 RESID 21 (C): H 8.489 8.489 8.685 -0.196 RESID 22 (L): N 122.788 122.788 127.144 -4.356 RESID 22 (L): HA 4.898 4.898 4.958 -0.060 RESID 22 (L): CA 51.452 51.452 52.050 -0.598 RESID 22 (L): CB 45.053 45.053 43.796 1.257 RESID 22 (L): H 8.853 8.853 8.558 0.295 RESID 23 (P): HA 3.599 3.599 2.758 0.841 RESID 23 (P): CA 62.649 62.649 61.724 0.925 RESID 23 (P): CB 31.974 31.974 32.407 -0.433 RESID 24 (R): N 121.052 121.052 119.106 1.946 RESID 24 (R): HA 4.047 4.047 4.280 -0.233 RESID 24 (R): CA 59.718 59.718 58.544 1.174 RESID 24 (R): CB 29.989 29.989 29.300 0.689 RESID 24 (R): H 8.029 8.029 8.404 -0.375 RESID 25 (A): N 121.473 121.473 121.112 0.361 RESID 25 (A): HA 4.107 4.107 4.274 -0.167 RESID 25 (A): CA 54.816 54.816 53.541 1.275 RESID 25 (A): H 8.513 8.513 8.216 0.297 RESID 26 (F): N 112.036 112.036 114.175 -2.139 RESID 26 (F): HA 4.940 4.940 4.344 0.596 RESID 26 (F): CA 56.391 56.391 57.729 -1.338 RESID 26 (F): CB 37.612 37.612 38.489 -0.877 RESID 26 (F): H 7.973 7.973 7.400 0.573 RESID 27 (H): N 125.821 125.821 121.191 4.630 RESID 27 (H): HA 4.719 4.719 3.495 1.224 RESID 27 (H): CB 28.429 28.429 28.626 -0.197 RESID 27 (H): H 8.535 8.535 7.282 1.253 RESID 28 (C): N 125.400 125.400 124.441 0.959 RESID 28 (C): HA 4.683 4.683 4.032 0.651 RESID 28 (C): CA 56.365 56.365 59.755 -3.390 RESID 28 (C): CB 36.346 36.346 25.398 10.948 RESID 28 (C): H 8.840 8.840 8.317 0.523 RESID 29 (D): N 120.999 120.999 122.718 -1.719 RESID 29 (D): HA 4.806 4.806 4.614 0.192 RESID 29 (D): CA 52.838 52.838 53.898 -1.060 RESID 29 (D): CB 41.416 41.416 41.340 0.076 RESID 29 (D): H 9.539 9.539 8.628 0.911 RESID 30 (G): N 110.119 110.119 107.807 2.312 RESID 30 (G): CA 45.588 45.588 44.916 0.673 RESID 30 (G): H 9.267 9.267 8.286 0.981 RESID 31 (K): N 115.357 115.357 117.873 -2.516 RESID 31 (K): HA 4.756 4.756 4.461 0.295 RESID 31 (K): CB 35.004 35.004 34.492 0.512 RESID 31 (K): H 7.306 7.306 7.965 -0.659 RESID 32 (D): N 125.726 125.726 122.745 2.981 RESID 32 (D): HA 4.684 4.684 4.853 -0.169 RESID 32 (D): CA 53.708 53.708 54.322 -0.614 RESID 32 (D): CB 39.743 39.743 41.212 -1.469 RESID 32 (D): H 9.038 9.038 8.520 0.518 RESID 33 (D): N 128.314 128.314 122.970 5.344 RESID 33 (D): HA 4.629 4.629 4.871 -0.242 RESID 33 (D): CA 55.622 55.622 55.422 0.200 RESID 33 (D): CB 44.786 44.786 41.259 3.527 RESID 33 (D): H 10.711 10.711 8.973 1.738 RESID 34 (C): N 119.401 119.401 117.404 1.997 RESID 34 (C): HA 4.369 4.369 4.645 -0.276 RESID 34 (C): CA 58.015 58.015 59.475 -1.460 RESID 34 (C): CB 41.263 41.263 29.209 12.054 RESID 34 (C): H 8.882 8.882 8.239 0.643 RESID 35 (G): N 111.158 111.158 107.712 3.446 RESID 35 (G): CA 45.053 45.053 45.880 -0.827 RESID 35 (G): H 9.647 9.647 8.709 0.938 RESID 36 (N): N 116.001 116.001 119.788 -3.787 RESID 36 (N): HA 4.884 4.884 4.752 0.132 RESID 36 (N): CA 51.306 51.306 52.779 -1.473 RESID 36 (N): CB 39.160 39.160 38.473 0.687 RESID 36 (N): H 7.280 7.280 8.367 -1.087 RESID 37 (G): N 110.006 110.006 106.208 3.798 RESID 37 (G): CA 45.682 45.682 45.036 0.646 RESID 37 (G): H 9.215 9.215 8.134 1.081 RESID 38 (A): N 122.734 122.734 122.828 -0.094 RESID 38 (A): HA 4.101 4.101 4.562 -0.461 RESID 38 (A): CA 55.880 55.880 52.900 2.980 RESID 38 (A): CB 19.138 19.138 19.894 -0.756 RESID 38 (A): H 7.953 7.953 7.981 -0.028 RESID 39 (D): N 110.255 110.255 118.900 -8.645 RESID 39 (D): HA 4.483 4.483 4.868 -0.385 RESID 39 (D): CA 54.468 54.468 56.084 -1.616 RESID 39 (D): CB 39.769 39.769 40.785 -1.016 RESID 39 (D): H 10.386 10.386 8.817 1.569 RESID 40 (E): N 117.907 117.907 118.231 -0.324 RESID 40 (E): HA 4.662 4.662 4.160 0.502 RESID 40 (E): CA 54.354 54.354 58.177 -3.823 RESID 40 (E): CB 30.233 30.233 29.539 0.694 RESID 40 (E): H 7.679 7.679 8.758 -1.079 RESID 41 (E): N 120.082 120.082 117.870 2.212 RESID 41 (E): HA 4.342 4.342 4.301 0.041 RESID 41 (E): CA 55.849 55.849 56.232 -0.383 RESID 41 (E): CB 31.532 31.532 29.983 1.549 RESID 41 (E): H 6.964 6.964 7.716 -0.752 RESID 42 (N): N 117.487 117.487 115.960 1.527 RESID 42 (N): HA 4.497 4.497 4.453 0.044 RESID 42 (N): CB 37.147 37.147 37.816 -0.669 RESID 42 (N): H 9.008 9.008 8.885 0.123 RESID 43 (C): N 117.347 117.347 116.812 0.535 RESID 43 (C): HA 4.602 4.602 4.744 -0.142 RESID 43 (C): CA 55.003 55.003 58.974 -3.971 RESID 43 (C): CB 39.436 39.436 27.537 11.899 RESID 43 (C): H 8.294 8.294 8.356 -0.062 N HA C CA CB H RESID 3 (M): 1.253 -0.338 ----- 0.264 ----- 0.531 RESID 4 (I): -1.014 -0.418 ----- -0.377 -1.364 -0.138 RESID 5 (T): 1.150 -0.254 ----- -0.519 0.778 0.150 RESID 6 (P): ----- -0.156 ----- 0.317 -0.268 ----- RESID 7 (S): 1.022 -0.044 ----- 0.306 ----- -0.354 RESID 8 (C): -0.589 0.134 ----- -4.478 11.652 0.363 RESID 9 (Q): -0.576 -0.100 ----- -0.574 0.257 0.361 RESID 10 (K): 4.587 0.028 ----- 1.251 -0.168 -0.221 RESID 11 (G): 3.618 ----- ----- 0.399 ----- 0.315 RESID 12 (Y): 2.924 0.039 ----- -1.098 -0.177 0.515 RESID 13 (F): 1.109 0.141 ----- 0.350 0.582 0.954 RESID 14 (P): ----- 0.669 ----- 0.251 0.950 ----- RESID 15 (C): -4.059 0.928 ----- -3.836 13.818 -0.140 RESID 16 (G): -1.003 ----- ----- 0.408 ----- -0.402 RESID 17 (N): 2.335 -0.219 ----- 0.478 -1.707 0.283 RESID 18 (L): -1.304 0.164 ----- -1.317 0.466 0.119 RESID 19 (T): 0.444 -0.243 ----- 0.327 -0.436 0.104 RESID 20 (K): 0.872 -0.079 ----- 0.764 1.595 -0.092 RESID 21 (C): -0.657 0.214 ----- -3.303 18.389 -0.196 RESID 22 (L): -4.356 -0.060 ----- -0.598 1.257 0.295 RESID 23 (P): ----- 0.841 ----- 0.925 -0.433 ----- RESID 24 (R): 1.946 -0.233 ----- 1.174 0.689 -0.375 RESID 25 (A): 0.361 -0.167 ----- 1.275 ----- 0.297 RESID 26 (F): -2.139 0.596 ----- -1.338 -0.877 0.573 RESID 27 (H): 4.630 1.224 ----- ----- -0.197 1.253 RESID 28 (C): 0.959 0.651 ----- -3.390 10.948 0.523 RESID 29 (D): -1.719 0.192 ----- -1.060 0.076 0.911 RESID 30 (G): 2.312 ----- ----- 0.673 ----- 0.981 RESID 31 (K): -2.516 0.295 ----- ----- 0.512 -0.659 RESID 32 (D): 2.981 -0.169 ----- -0.614 -1.469 0.518 RESID 33 (D): 5.344 -0.242 ----- 0.200 3.527 1.738 RESID 34 (C): 1.997 -0.276 ----- -1.460 12.054 0.643 RESID 35 (G): 3.446 ----- ----- -0.827 ----- 0.938 RESID 36 (N): -3.787 0.132 ----- -1.473 0.687 -1.087 RESID 37 (G): 3.798 ----- ----- 0.646 ----- 1.081 RESID 38 (A): -0.094 -0.461 ----- 2.980 -0.756 -0.028 RESID 39 (D): -8.645 -0.385 ----- -1.616 -1.016 1.569 RESID 40 (E): -0.324 0.502 ----- -3.823 0.694 -1.079 RESID 41 (E): 2.212 0.041 ----- -0.383 1.549 -0.752 RESID 42 (N): 1.527 0.044 ----- ----- -0.669 0.123 RESID 43 (C): 0.535 -0.142 ----- -3.971 11.899 -0.062 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 38 Average Difference: -0.489 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 47 Average Difference: -0.088 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.754 ppm Count: 39 Average Difference: 0.607 +/- 1.667 ppm DATA CS_STAT_INFO CB RMS: 5.700 ppm Count: 34 Average Difference: -2.438 +/- 5.230 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 38 Average Difference: -0.251 +/- 0.654 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.227 0.223 RESID 2 (S): CA 58.088 58.088 58.586 -0.498 RESID 2 (S): CB 64.021 64.021 62.819 1.202 RESID 3 (M): N 122.320 122.320 119.665 2.655 RESID 3 (M): HA 4.500 4.500 4.370 0.130 RESID 3 (M): CA 55.524 55.524 56.578 -1.054 RESID 3 (M): H 8.398 8.398 8.050 0.348 RESID 4 (I): N 122.503 122.503 114.962 7.541 RESID 4 (I): HA 4.205 4.205 4.438 -0.233 RESID 4 (I): CA 60.941 60.941 60.248 0.694 RESID 4 (I): CB 38.817 38.817 39.592 -0.775 RESID 4 (I): H 8.162 8.162 7.488 0.674 RESID 5 (T): N 121.702 121.702 117.405 4.297 RESID 5 (T): HA 4.582 4.582 4.667 -0.085 RESID 5 (T): CA 59.724 59.724 59.748 -0.024 RESID 5 (T): CB 69.776 69.776 69.112 0.664 RESID 5 (T): H 8.278 8.278 8.252 0.026 RESID 6 (P): HA 4.415 4.415 4.544 -0.129 RESID 6 (P): CA 63.232 63.232 62.816 0.416 RESID 6 (P): CB 32.443 32.443 32.574 -0.131 RESID 7 (S): N 116.292 116.292 117.172 -0.880 RESID 7 (S): HA 4.467 4.467 4.505 -0.038 RESID 7 (S): CA 58.535 58.535 58.440 0.095 RESID 7 (S): H 8.337 8.337 8.771 -0.434 RESID 8 (C): N 119.603 119.603 119.355 0.248 RESID 8 (C): HA 4.791 4.791 4.678 0.113 RESID 8 (C): CA 52.736 52.736 57.860 -5.124 RESID 8 (C): CB 40.977 40.977 30.003 10.974 RESID 8 (C): H 8.381 8.381 7.996 0.385 RESID 9 (Q): N 121.666 121.666 121.469 0.197 RESID 9 (Q): HA 4.189 4.189 4.460 -0.271 RESID 9 (Q): CA 55.411 55.411 55.161 0.250 RESID 9 (Q): CB 29.646 29.646 30.034 -0.388 RESID 9 (Q): H 8.849 8.849 8.594 0.255 RESID 10 (K): N 121.116 121.116 117.400 3.716 RESID 10 (K): HA 4.147 4.147 4.087 0.060 RESID 10 (K): CA 58.495 58.495 56.671 1.824 RESID 10 (K): CB 32.243 32.243 32.088 0.155 RESID 10 (K): H 8.404 8.404 8.562 -0.158 RESID 11 (G): N 112.504 112.504 109.091 3.413 RESID 11 (G): CA 45.286 45.286 44.850 0.436 RESID 11 (G): H 9.046 9.046 8.700 0.346 RESID 12 (Y): N 122.192 122.192 119.021 3.171 RESID 12 (Y): HA 5.310 5.310 5.354 -0.044 RESID 12 (Y): CA 56.384 56.384 57.165 -0.781 RESID 12 (Y): CB 41.083 41.083 41.925 -0.842 RESID 12 (Y): H 8.449 8.449 7.788 0.661 RESID 13 (F): N 119.921 119.921 118.398 1.523 RESID 13 (F): HA 5.214 5.214 5.052 0.162 RESID 13 (F): CA 54.578 54.578 53.991 0.587 RESID 13 (F): CB 41.184 41.184 41.031 0.153 RESID 13 (F): H 9.541 9.541 8.629 0.912 RESID 14 (P): HA 5.064 5.064 4.429 0.635 RESID 14 (P): CA 62.163 62.163 62.109 0.054 RESID 14 (P): CB 32.885 32.885 31.894 0.991 RESID 15 (C): N 119.902 119.902 121.643 -1.741 RESID 15 (C): HA 4.827 4.827 3.859 0.968 RESID 15 (C): CA 55.136 55.136 60.122 -4.986 RESID 15 (C): CB 38.087 38.087 28.302 9.785 RESID 15 (C): H 8.183 8.183 8.116 0.067 RESID 16 (G): N 112.243 112.243 109.737 2.506 RESID 16 (G): CA 47.158 47.158 47.138 0.020 RESID 16 (G): H 8.055 8.055 8.777 -0.722 RESID 17 (N): N 123.356 123.356 116.119 7.237 RESID 17 (N): HA 4.585 4.585 4.669 -0.084 RESID 17 (N): CA 53.554 53.554 53.153 0.401 RESID 17 (N): CB 38.014 38.014 39.198 -1.184 RESID 17 (N): H 8.674 8.674 8.401 0.273 RESID 18 (L): N 119.935 119.935 121.469 -1.534 RESID 18 (L): HA 4.493 4.493 4.441 0.052 RESID 18 (L): CA 54.336 54.336 55.904 -1.568 RESID 18 (L): CB 43.055 43.055 42.630 0.425 RESID 18 (L): H 7.693 7.693 7.503 0.190 RESID 19 (T): N 113.712 113.712 112.418 1.294 RESID 19 (T): HA 4.074 4.074 4.340 -0.266 RESID 19 (T): CA 61.657 61.657 61.394 0.264 RESID 19 (T): CB 68.103 68.103 68.566 -0.463 RESID 19 (T): H 8.202 8.202 8.157 0.045 RESID 20 (K): N 123.274 123.274 122.499 0.775 RESID 20 (K): HA 4.259 4.259 4.305 -0.046 RESID 20 (K): CA 56.532 56.532 55.840 0.692 RESID 20 (K): CB 34.993 34.993 33.223 1.770 RESID 20 (K): H 7.480 7.480 7.727 -0.247 RESID 21 (C): N 123.003 123.003 124.233 -1.230 RESID 21 (C): HA 5.326 5.326 4.934 0.392 RESID 21 (C): CA 54.861 54.861 58.447 -3.586 RESID 21 (C): CB 45.734 45.734 26.961 18.773 RESID 21 (C): H 8.489 8.489 8.742 -0.253 RESID 22 (L): N 122.788 122.788 128.663 -5.875 RESID 22 (L): HA 4.898 4.898 4.859 0.039 RESID 22 (L): CA 51.452 51.452 52.508 -1.056 RESID 22 (L): CB 45.053 45.053 43.519 1.534 RESID 22 (L): H 8.853 8.853 8.652 0.201 RESID 23 (P): HA 3.599 3.599 2.724 0.875 RESID 23 (P): CA 62.649 62.649 61.738 0.911 RESID 23 (P): CB 31.974 31.974 32.376 -0.402 RESID 24 (R): N 121.052 121.052 118.689 2.363 RESID 24 (R): HA 4.047 4.047 4.278 -0.231 RESID 24 (R): CA 59.718 59.718 58.599 1.119 RESID 24 (R): CB 29.989 29.989 29.185 0.804 RESID 24 (R): H 8.029 8.029 8.422 -0.393 RESID 25 (A): N 121.473 121.473 121.128 0.345 RESID 25 (A): HA 4.107 4.107 4.267 -0.160 RESID 25 (A): CA 54.816 54.816 53.599 1.217 RESID 25 (A): H 8.513 8.513 8.273 0.240 RESID 26 (F): N 112.036 112.036 114.289 -2.253 RESID 26 (F): HA 4.940 4.940 4.170 0.770 RESID 26 (F): CA 56.391 56.391 57.446 -1.055 RESID 26 (F): CB 37.612 37.612 38.437 -0.825 RESID 26 (F): H 7.973 7.973 7.457 0.516 RESID 27 (H): N 125.821 125.821 120.641 5.180 RESID 27 (H): HA 4.719 4.719 3.520 1.199 RESID 27 (H): CB 28.429 28.429 28.082 0.346 RESID 27 (H): H 8.535 8.535 7.206 1.329 RESID 28 (C): N 125.400 125.400 125.171 0.229 RESID 28 (C): HA 4.683 4.683 4.043 0.640 RESID 28 (C): CA 56.365 56.365 59.946 -3.581 RESID 28 (C): CB 36.346 36.346 25.348 10.998 RESID 28 (C): H 8.840 8.840 8.198 0.642 RESID 29 (D): N 120.999 120.999 124.504 -3.505 RESID 29 (D): HA 4.806 4.806 4.589 0.217 RESID 29 (D): CA 52.838 52.838 54.430 -1.592 RESID 29 (D): CB 41.416 41.416 42.572 -1.156 RESID 29 (D): H 9.539 9.539 8.531 1.008 RESID 30 (G): N 110.119 110.119 107.741 2.378 RESID 30 (G): CA 45.588 45.588 45.291 0.297 RESID 30 (G): H 9.267 9.267 8.577 0.690 RESID 31 (K): N 115.357 115.357 118.979 -3.622 RESID 31 (K): HA 4.756 4.756 4.669 0.087 RESID 31 (K): CB 35.004 35.004 34.857 0.147 RESID 31 (K): H 7.306 7.306 7.882 -0.576 RESID 32 (D): N 125.726 125.726 119.835 5.891 RESID 32 (D): HA 4.684 4.684 4.595 0.089 RESID 32 (D): CA 53.708 53.708 55.275 -1.567 RESID 32 (D): CB 39.743 39.743 41.079 -1.336 RESID 32 (D): H 9.038 9.038 8.400 0.638 RESID 33 (D): N 128.314 128.314 121.622 6.692 RESID 33 (D): HA 4.629 4.629 4.776 -0.147 RESID 33 (D): CA 55.622 55.622 56.129 -0.507 RESID 33 (D): CB 44.786 44.786 42.433 2.353 RESID 33 (D): H 10.711 10.711 8.682 2.029 RESID 34 (C): N 119.401 119.401 117.391 2.010 RESID 34 (C): HA 4.369 4.369 4.666 -0.297 RESID 34 (C): CA 58.015 58.015 59.747 -1.732 RESID 34 (C): CB 41.263 41.263 28.962 12.301 RESID 34 (C): H 8.882 8.882 8.578 0.304 RESID 35 (G): N 111.158 111.158 106.533 4.625 RESID 35 (G): CA 45.053 45.053 45.539 -0.486 RESID 35 (G): H 9.647 9.647 8.505 1.142 RESID 36 (N): N 116.001 116.001 119.410 -3.409 RESID 36 (N): HA 4.884 4.884 4.805 0.079 RESID 36 (N): CA 51.306 51.306 52.320 -1.014 RESID 36 (N): CB 39.160 39.160 38.505 0.655 RESID 36 (N): H 7.280 7.280 8.424 -1.144 RESID 37 (G): N 110.006 110.006 108.407 1.599 RESID 37 (G): CA 45.682 45.682 46.063 -0.382 RESID 37 (G): H 9.215 9.215 8.281 0.934 RESID 38 (A): N 122.734 122.734 121.499 1.235 RESID 38 (A): HA 4.101 4.101 4.194 -0.093 RESID 38 (A): CA 55.880 55.880 53.332 2.548 RESID 38 (A): CB 19.138 19.138 19.551 -0.413 RESID 38 (A): H 7.953 7.953 8.075 -0.122 RESID 39 (D): N 110.255 110.255 119.374 -9.119 RESID 39 (D): HA 4.483 4.483 4.718 -0.235 RESID 39 (D): CA 54.468 54.468 56.910 -2.442 RESID 39 (D): CB 39.769 39.769 40.279 -0.510 RESID 39 (D): H 10.386 10.386 8.925 1.461 RESID 40 (E): N 117.907 117.907 118.736 -0.829 RESID 40 (E): HA 4.662 4.662 4.071 0.591 RESID 40 (E): CA 54.354 54.354 58.664 -4.310 RESID 40 (E): CB 30.233 30.233 29.468 0.765 RESID 40 (E): H 7.679 7.679 8.567 -0.888 RESID 41 (E): N 120.082 120.082 119.143 0.939 RESID 41 (E): HA 4.342 4.342 4.122 0.220 RESID 41 (E): CA 55.849 55.849 57.375 -1.526 RESID 41 (E): CB 31.532 31.532 30.148 1.384 RESID 41 (E): H 6.964 6.964 7.977 -1.013 RESID 42 (N): N 117.487 117.487 114.434 3.053 RESID 42 (N): HA 4.497 4.497 4.457 0.040 RESID 42 (N): CB 37.147 37.147 37.344 -0.197 RESID 42 (N): H 9.008 9.008 8.807 0.201 RESID 43 (C): N 117.347 117.347 117.588 -0.241 RESID 43 (C): HA 4.602 4.602 4.516 0.086 RESID 43 (C): CA 55.003 55.003 58.158 -3.155 RESID 43 (C): CB 39.436 39.436 27.105 12.331 RESID 43 (C): H 8.294 8.294 7.981 0.313 N HA C CA CB H RESID 3 (M): 2.655 0.130 ----- -1.054 ----- 0.348 RESID 4 (I): 7.541 -0.233 ----- 0.694 -0.775 0.674 RESID 5 (T): 4.297 -0.085 ----- -0.024 0.664 0.026 RESID 6 (P): ----- -0.129 ----- 0.416 -0.131 ----- RESID 7 (S): -0.880 -0.038 ----- 0.095 ----- -0.434 RESID 8 (C): 0.248 0.113 ----- -5.124 10.974 0.385 RESID 9 (Q): 0.197 -0.271 ----- 0.250 -0.388 0.255 RESID 10 (K): 3.716 0.060 ----- 1.824 0.155 -0.158 RESID 11 (G): 3.413 ----- ----- 0.436 ----- 0.346 RESID 12 (Y): 3.171 -0.044 ----- -0.781 -0.842 0.661 RESID 13 (F): 1.523 0.162 ----- 0.587 0.153 0.912 RESID 14 (P): ----- 0.635 ----- 0.054 0.991 ----- RESID 15 (C): -1.741 0.968 ----- -4.986 9.785 0.067 RESID 16 (G): 2.506 ----- ----- 0.020 ----- -0.722 RESID 17 (N): 7.237 -0.084 ----- 0.401 -1.184 0.273 RESID 18 (L): -1.534 0.052 ----- -1.568 0.425 0.190 RESID 19 (T): 1.294 -0.266 ----- 0.264 -0.463 0.045 RESID 20 (K): 0.775 -0.046 ----- 0.692 1.770 -0.247 RESID 21 (C): -1.230 0.392 ----- -3.586 18.773 -0.253 RESID 22 (L): -5.875 0.039 ----- -1.056 1.534 0.201 RESID 23 (P): ----- 0.875 ----- 0.911 -0.402 ----- RESID 24 (R): 2.363 -0.231 ----- 1.119 0.804 -0.393 RESID 25 (A): 0.345 -0.160 ----- 1.217 ----- 0.240 RESID 26 (F): -2.253 0.770 ----- -1.055 -0.825 0.516 RESID 27 (H): 5.180 1.199 ----- ----- 0.346 1.329 RESID 28 (C): 0.229 0.640 ----- -3.581 10.998 0.642 RESID 29 (D): -3.505 0.217 ----- -1.592 -1.156 1.008 RESID 30 (G): 2.378 ----- ----- 0.297 ----- 0.690 RESID 31 (K): -3.622 0.087 ----- ----- 0.147 -0.576 RESID 32 (D): 5.891 0.089 ----- -1.567 -1.336 0.638 RESID 33 (D): 6.692 -0.147 ----- -0.507 2.353 2.029 RESID 34 (C): 2.010 -0.297 ----- -1.732 12.301 0.304 RESID 35 (G): 4.625 ----- ----- -0.486 ----- 1.142 RESID 36 (N): -3.409 0.079 ----- -1.014 0.655 -1.144 RESID 37 (G): 1.599 ----- ----- -0.382 ----- 0.934 RESID 38 (A): 1.235 -0.093 ----- 2.548 -0.413 -0.122 RESID 39 (D): -9.119 -0.235 ----- -2.442 -0.510 1.461 RESID 40 (E): -0.829 0.591 ----- -4.310 0.765 -0.888 RESID 41 (E): 0.939 0.220 ----- -1.526 1.384 -1.013 RESID 42 (N): 3.053 0.040 ----- ----- -0.197 0.201 RESID 43 (C): -0.241 0.086 ----- -3.155 12.331 0.313 DATA CS_STAT_INFO N RMS: 3.652 ppm Count: 38 Average Difference: -1.076 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 47 Average Difference: -0.128 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.931 ppm Count: 39 Average Difference: 0.774 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 5.473 ppm Count: 34 Average Difference: -2.350 +/- 5.017 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 38 Average Difference: -0.260 +/- 0.684 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.450 4.450 4.734 -0.284 RESID 2 (S): CA 58.088 58.088 58.848 -0.760 RESID 2 (S): CB 64.021 64.021 63.900 0.121 RESID 3 (M): N 122.320 122.320 123.407 -1.087 RESID 3 (M): HA 4.500 4.500 4.676 -0.176 RESID 3 (M): CA 55.524 55.524 55.876 -0.352 RESID 3 (M): H 8.398 8.398 8.216 0.182 RESID 4 (I): N 122.503 122.503 121.426 1.077 RESID 4 (I): HA 4.205 4.205 4.393 -0.188 RESID 4 (I): CA 60.941 60.941 59.927 1.014 RESID 4 (I): CB 38.817 38.817 38.054 0.763 RESID 4 (I): H 8.162 8.162 7.700 0.462 RESID 5 (T): N 121.702 121.702 119.983 1.719 RESID 5 (T): HA 4.582 4.582 4.761 -0.179 RESID 5 (T): CA 59.724 59.724 60.040 -0.316 RESID 5 (T): CB 69.776 69.776 68.346 1.430 RESID 5 (T): H 8.278 8.278 8.270 0.009 RESID 6 (P): HA 4.415 4.415 4.554 -0.139 RESID 6 (P): CA 63.232 63.232 62.533 0.699 RESID 6 (P): CB 32.443 32.443 32.714 -0.271 RESID 7 (S): N 116.292 116.292 113.608 2.684 RESID 7 (S): HA 4.467 4.467 4.684 -0.217 RESID 7 (S): CA 58.535 58.535 58.113 0.422 RESID 7 (S): H 8.337 8.337 8.464 -0.127 RESID 8 (C): N 119.603 119.603 120.311 -0.708 RESID 8 (C): HA 4.791 4.791 4.737 0.054 RESID 8 (C): CA 52.736 52.736 58.684 -5.948 RESID 8 (C): CB 40.977 40.977 28.896 12.081 RESID 8 (C): H 8.381 8.381 7.991 0.390 RESID 9 (Q): N 121.666 121.666 121.310 0.356 RESID 9 (Q): HA 4.189 4.189 4.535 -0.346 RESID 9 (Q): CA 55.411 55.411 55.185 0.226 RESID 9 (Q): CB 29.646 29.646 31.572 -1.926 RESID 9 (Q): H 8.849 8.849 8.522 0.327 RESID 10 (K): N 121.116 121.116 118.331 2.785 RESID 10 (K): HA 4.147 4.147 4.077 0.070 RESID 10 (K): CA 58.495 58.495 56.840 1.655 RESID 10 (K): CB 32.243 32.243 32.468 -0.225 RESID 10 (K): H 8.404 8.404 8.546 -0.142 RESID 11 (G): N 112.504 112.504 104.908 7.596 RESID 11 (G): CA 45.286 45.286 45.667 -0.381 RESID 11 (G): H 9.046 9.046 8.519 0.527 RESID 12 (Y): N 122.192 122.192 119.307 2.885 RESID 12 (Y): HA 5.310 5.310 4.666 0.644 RESID 12 (Y): CA 56.384 56.384 59.728 -3.344 RESID 12 (Y): CB 41.083 41.083 39.239 1.844 RESID 12 (Y): H 8.449 8.449 7.692 0.757 RESID 13 (F): N 119.921 119.921 117.538 2.383 RESID 13 (F): HA 5.214 5.214 5.031 0.183 RESID 13 (F): CA 54.578 54.578 53.811 0.767 RESID 13 (F): CB 41.184 41.184 40.909 0.275 RESID 13 (F): H 9.541 9.541 8.549 0.992 RESID 14 (P): HA 5.064 5.064 4.381 0.683 RESID 14 (P): CA 62.163 62.163 62.111 0.052 RESID 14 (P): CB 32.885 32.885 31.851 1.034 RESID 15 (C): N 119.902 119.902 121.806 -1.904 RESID 15 (C): HA 4.827 4.827 3.854 0.973 RESID 15 (C): CA 55.136 55.136 60.065 -4.929 RESID 15 (C): CB 38.087 38.087 28.363 9.724 RESID 15 (C): H 8.183 8.183 8.132 0.051 RESID 16 (G): N 112.243 112.243 110.516 1.727 RESID 16 (G): CA 47.158 47.158 47.165 -0.007 RESID 16 (G): H 8.055 8.055 8.751 -0.696 RESID 17 (N): N 123.356 123.356 116.319 7.037 RESID 17 (N): HA 4.585 4.585 4.698 -0.113 RESID 17 (N): CA 53.554 53.554 52.996 0.558 RESID 17 (N): CB 38.014 38.014 38.800 -0.785 RESID 17 (N): H 8.674 8.674 8.333 0.341 RESID 18 (L): N 119.935 119.935 121.199 -1.264 RESID 18 (L): HA 4.493 4.493 4.461 0.032 RESID 18 (L): CA 54.336 54.336 55.495 -1.159 RESID 18 (L): CB 43.055 43.055 42.666 0.390 RESID 18 (L): H 7.693 7.693 7.562 0.131 RESID 19 (T): N 113.712 113.712 112.542 1.170 RESID 19 (T): HA 4.074 4.074 4.339 -0.265 RESID 19 (T): CA 61.657 61.657 61.489 0.169 RESID 19 (T): CB 68.103 68.103 68.557 -0.454 RESID 19 (T): H 8.202 8.202 8.176 0.026 RESID 20 (K): N 123.274 123.274 122.454 0.820 RESID 20 (K): HA 4.259 4.259 4.371 -0.112 RESID 20 (K): CA 56.532 56.532 55.451 1.081 RESID 20 (K): CB 34.993 34.993 33.605 1.387 RESID 20 (K): H 7.480 7.480 7.714 -0.234 RESID 21 (C): N 123.003 123.003 122.985 0.018 RESID 21 (C): HA 5.326 5.326 4.990 0.336 RESID 21 (C): CA 54.861 54.861 58.878 -4.017 RESID 21 (C): CB 45.734 45.734 27.111 18.623 RESID 21 (C): H 8.489 8.489 8.731 -0.242 RESID 22 (L): N 122.788 122.788 128.214 -5.426 RESID 22 (L): HA 4.898 4.898 4.788 0.110 RESID 22 (L): CA 51.452 51.452 52.888 -1.436 RESID 22 (L): CB 45.053 45.053 43.770 1.283 RESID 22 (L): H 8.853 8.853 8.488 0.365 RESID 23 (P): HA 3.599 3.599 2.540 1.059 RESID 23 (P): CA 62.649 62.649 61.674 0.975 RESID 23 (P): CB 31.974 31.974 32.337 -0.363 RESID 24 (R): N 121.052 121.052 118.771 2.281 RESID 24 (R): HA 4.047 4.047 4.213 -0.166 RESID 24 (R): CA 59.718 59.718 58.568 1.150 RESID 24 (R): CB 29.989 29.989 28.996 0.993 RESID 24 (R): H 8.029 8.029 8.398 -0.369 RESID 25 (A): N 121.473 121.473 121.143 0.330 RESID 25 (A): HA 4.107 4.107 4.261 -0.154 RESID 25 (A): CA 54.816 54.816 53.629 1.187 RESID 25 (A): H 8.513 8.513 8.236 0.277 RESID 26 (F): N 112.036 112.036 114.095 -2.059 RESID 26 (F): HA 4.940 4.940 4.439 0.501 RESID 26 (F): CA 56.391 56.391 57.425 -1.034 RESID 26 (F): CB 37.612 37.612 38.462 -0.850 RESID 26 (F): H 7.973 7.973 7.407 0.566 RESID 27 (H): N 125.821 125.821 120.840 4.981 RESID 27 (H): HA 4.719 4.719 3.458 1.261 RESID 27 (H): CB 28.429 28.429 28.669 -0.240 RESID 27 (H): H 8.535 8.535 7.302 1.233 RESID 28 (C): N 125.400 125.400 124.813 0.587 RESID 28 (C): HA 4.683 4.683 4.065 0.618 RESID 28 (C): CA 56.365 56.365 59.490 -3.125 RESID 28 (C): CB 36.346 36.346 25.866 10.480 RESID 28 (C): H 8.840 8.840 8.404 0.436 RESID 29 (D): N 120.999 120.999 123.785 -2.786 RESID 29 (D): HA 4.806 4.806 4.645 0.161 RESID 29 (D): CA 52.838 52.838 54.359 -1.521 RESID 29 (D): CB 41.416 41.416 41.814 -0.398 RESID 29 (D): H 9.539 9.539 8.536 1.003 RESID 30 (G): N 110.119 110.119 107.224 2.895 RESID 30 (G): CA 45.588 45.588 45.146 0.442 RESID 30 (G): H 9.267 9.267 8.438 0.829 RESID 31 (K): N 115.357 115.357 120.226 -4.869 RESID 31 (K): HA 4.756 4.756 4.598 0.158 RESID 31 (K): CB 35.004 35.004 35.187 -0.183 RESID 31 (K): H 7.306 7.306 7.760 -0.454 RESID 32 (D): N 125.726 125.726 119.712 6.014 RESID 32 (D): HA 4.684 4.684 4.726 -0.042 RESID 32 (D): CA 53.708 53.708 55.234 -1.526 RESID 32 (D): CB 39.743 39.743 41.544 -1.800 RESID 32 (D): H 9.038 9.038 8.472 0.566 RESID 33 (D): N 128.314 128.314 125.522 2.792 RESID 33 (D): HA 4.629 4.629 4.808 -0.179 RESID 33 (D): CA 55.622 55.622 55.398 0.224 RESID 33 (D): CB 44.786 44.786 42.003 2.783 RESID 33 (D): H 10.711 10.711 8.420 2.291 RESID 34 (C): N 119.401 119.401 119.187 0.214 RESID 34 (C): HA 4.369 4.369 4.459 -0.090 RESID 34 (C): CA 58.015 58.015 59.800 -1.784 RESID 34 (C): CB 41.263 41.263 27.698 13.565 RESID 34 (C): H 8.882 8.882 8.785 0.097 RESID 35 (G): N 111.158 111.158 106.278 4.880 RESID 35 (G): CA 45.053 45.053 45.866 -0.813 RESID 35 (G): H 9.647 9.647 9.005 0.642 RESID 36 (N): N 116.001 116.001 120.887 -4.886 RESID 36 (N): HA 4.884 4.884 4.867 0.017 RESID 36 (N): CA 51.306 51.306 52.699 -1.393 RESID 36 (N): CB 39.160 39.160 39.345 -0.185 RESID 36 (N): H 7.280 7.280 8.439 -1.159 RESID 37 (G): N 110.006 110.006 106.455 3.551 RESID 37 (G): CA 45.682 45.682 45.178 0.504 RESID 37 (G): H 9.215 9.215 8.182 1.033 RESID 38 (A): N 122.734 122.734 122.166 0.568 RESID 38 (A): HA 4.101 4.101 4.526 -0.425 RESID 38 (A): CA 55.880 55.880 52.705 3.175 RESID 38 (A): CB 19.138 19.138 19.905 -0.767 RESID 38 (A): H 7.953 7.953 8.220 -0.267 RESID 39 (D): N 110.255 110.255 119.661 -9.406 RESID 39 (D): HA 4.483 4.483 4.782 -0.299 RESID 39 (D): CA 54.468 54.468 56.538 -2.071 RESID 39 (D): CB 39.769 39.769 40.505 -0.736 RESID 39 (D): H 10.386 10.386 8.807 1.579 RESID 40 (E): N 117.907 117.907 117.674 0.233 RESID 40 (E): HA 4.662 4.662 4.099 0.563 RESID 40 (E): CA 54.354 54.354 58.718 -4.364 RESID 40 (E): CB 30.233 30.233 29.744 0.489 RESID 40 (E): H 7.679 7.679 8.728 -1.049 RESID 41 (E): N 120.082 120.082 118.226 1.856 RESID 41 (E): HA 4.342 4.342 4.261 0.081 RESID 41 (E): CA 55.849 55.849 56.644 -0.795 RESID 41 (E): CB 31.532 31.532 30.140 1.392 RESID 41 (E): H 6.964 6.964 7.783 -0.819 RESID 42 (N): N 117.487 117.487 113.974 3.513 RESID 42 (N): HA 4.497 4.497 4.500 -0.003 RESID 42 (N): CB 37.147 37.147 37.115 0.032 RESID 42 (N): H 9.008 9.008 8.804 0.204 RESID 43 (C): N 117.347 117.347 117.165 0.182 RESID 43 (C): HA 4.602 4.602 4.636 -0.034 RESID 43 (C): CA 55.003 55.003 57.769 -2.766 RESID 43 (C): CB 39.436 39.436 27.154 12.282 RESID 43 (C): H 8.294 8.294 8.091 0.203 N HA C CA CB H RESID 3 (M): -1.087 -0.176 ----- -0.352 ----- 0.182 RESID 4 (I): 1.077 -0.188 ----- 1.014 0.763 0.462 RESID 5 (T): 1.719 -0.179 ----- -0.316 1.430 0.009 RESID 6 (P): ----- -0.139 ----- 0.699 -0.271 ----- RESID 7 (S): 2.684 -0.217 ----- 0.422 ----- -0.127 RESID 8 (C): -0.708 0.054 ----- -5.948 12.081 0.390 RESID 9 (Q): 0.356 -0.346 ----- 0.226 -1.926 0.327 RESID 10 (K): 2.785 0.070 ----- 1.655 -0.225 -0.142 RESID 11 (G): 7.596 ----- ----- -0.381 ----- 0.527 RESID 12 (Y): 2.885 0.644 ----- -3.344 1.844 0.757 RESID 13 (F): 2.383 0.183 ----- 0.767 0.275 0.992 RESID 14 (P): ----- 0.683 ----- 0.052 1.034 ----- RESID 15 (C): -1.904 0.973 ----- -4.929 9.724 0.051 RESID 16 (G): 1.727 ----- ----- -0.007 ----- -0.696 RESID 17 (N): 7.037 -0.113 ----- 0.558 -0.785 0.341 RESID 18 (L): -1.264 0.032 ----- -1.159 0.390 0.131 RESID 19 (T): 1.170 -0.265 ----- 0.169 -0.454 0.026 RESID 20 (K): 0.820 -0.112 ----- 1.081 1.387 -0.234 RESID 21 (C): 0.018 0.336 ----- -4.017 18.623 -0.242 RESID 22 (L): -5.426 0.110 ----- -1.436 1.283 0.365 RESID 23 (P): ----- 1.059 ----- 0.975 -0.363 ----- RESID 24 (R): 2.281 -0.166 ----- 1.150 0.993 -0.369 RESID 25 (A): 0.330 -0.154 ----- 1.187 ----- 0.277 RESID 26 (F): -2.059 0.501 ----- -1.034 -0.850 0.566 RESID 27 (H): 4.981 1.261 ----- ----- -0.240 1.233 RESID 28 (C): 0.587 0.618 ----- -3.125 10.480 0.436 RESID 29 (D): -2.786 0.161 ----- -1.521 -0.398 1.003 RESID 30 (G): 2.895 ----- ----- 0.442 ----- 0.829 RESID 31 (K): -4.869 0.158 ----- ----- -0.183 -0.454 RESID 32 (D): 6.014 -0.042 ----- -1.526 -1.800 0.566 RESID 33 (D): 2.792 -0.179 ----- 0.224 2.783 2.291 RESID 34 (C): 0.214 -0.090 ----- -1.784 13.565 0.097 RESID 35 (G): 4.880 ----- ----- -0.813 ----- 0.642 RESID 36 (N): -4.886 0.017 ----- -1.393 -0.185 -1.159 RESID 37 (G): 3.551 ----- ----- 0.504 ----- 1.033 RESID 38 (A): 0.568 -0.425 ----- 3.175 -0.767 -0.267 RESID 39 (D): -9.406 -0.299 ----- -2.071 -0.736 1.579 RESID 40 (E): 0.233 0.563 ----- -4.364 0.489 -1.049 RESID 41 (E): 1.856 0.081 ----- -0.795 1.392 -0.819 RESID 42 (N): 3.513 -0.003 ----- ----- 0.032 0.204 RESID 43 (C): 0.182 -0.034 ----- -2.766 12.282 0.203 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 38 Average Difference: -0.862 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 47 Average Difference: -0.119 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.057 ppm Count: 39 Average Difference: 0.757 +/- 1.938 ppm DATA CS_STAT_INFO CB RMS: 5.594 ppm Count: 34 Average Difference: -2.406 +/- 5.126 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 38 Average Difference: -0.262 +/- 0.690 ppm