For BMRB entry 19606: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.687 0.042 RESID 2 (P): CA 63.151 63.151 62.244 0.907 RESID 2 (P): CB 32.357 32.357 33.013 -0.656 RESID 3 (L): N 122.408 122.408 120.486 1.922 RESID 3 (L): HA 4.356 4.356 4.338 0.018 RESID 3 (L): CA 55.432 55.432 55.969 -0.537 RESID 3 (L): CB 42.314 42.314 41.656 0.658 RESID 3 (L): H 8.542 8.542 8.235 0.307 RESID 4 (G): N 109.946 109.946 106.079 3.867 RESID 4 (G): CA 45.294 45.294 44.704 0.590 RESID 4 (G): H 8.406 8.406 7.664 0.742 RESID 5 (S): N 115.532 115.532 116.786 -1.254 RESID 5 (S): HA 4.501 4.501 4.512 -0.011 RESID 5 (S): CA 58.036 58.036 57.586 0.450 RESID 5 (S): CB 64.169 64.169 64.063 0.106 RESID 5 (S): H 8.216 8.216 8.171 0.045 RESID 6 (S): N 117.955 117.955 117.367 0.588 RESID 6 (S): HA 4.420 4.420 4.652 -0.232 RESID 6 (S): CA 58.902 58.902 57.868 1.034 RESID 6 (S): CB 63.798 63.798 63.691 0.107 RESID 6 (S): H 8.460 8.460 8.464 -0.004 RESID 7 (E): N 122.747 122.747 127.430 -4.683 RESID 7 (E): HA 4.025 4.025 4.016 0.009 RESID 7 (E): CA 58.068 58.068 59.327 -1.259 RESID 7 (E): CB 29.753 29.753 29.812 -0.059 RESID 7 (E): H 8.550 8.550 9.173 -0.623 RESID 8 (D): N 120.868 120.868 118.449 2.419 RESID 8 (D): HA 4.495 4.495 4.407 0.088 RESID 8 (D): CA 55.590 55.590 56.314 -0.724 RESID 8 (D): CB 40.662 40.662 40.574 0.088 RESID 8 (D): H 8.293 8.293 8.407 -0.114 RESID 9 (Q): N 121.706 121.706 118.608 3.098 RESID 9 (Q): HA 4.335 4.335 4.047 0.288 RESID 9 (Q): CA 57.493 57.493 58.764 -1.271 RESID 9 (Q): CB 28.739 28.739 28.338 0.401 RESID 9 (Q): H 8.290 8.290 7.912 0.378 RESID 10 (T): N 115.700 115.700 116.279 -0.579 RESID 10 (T): HA 3.802 3.802 3.759 0.043 RESID 10 (T): CA 67.728 67.728 66.245 1.483 RESID 10 (T): CB 68.615 68.615 68.390 0.225 RESID 10 (T): H 8.193 8.193 7.646 0.547 RESID 11 (A): N 123.074 123.074 121.992 1.082 RESID 11 (A): HA 4.029 4.029 4.040 -0.011 RESID 11 (A): CA 55.685 55.685 54.814 0.871 RESID 11 (A): CB 17.965 17.965 18.136 -0.171 RESID 11 (A): H 8.242 8.242 7.613 0.629 RESID 12 (A): N 121.630 121.630 121.086 0.544 RESID 12 (A): HA 4.174 4.174 4.072 0.102 RESID 12 (A): CA 54.962 54.962 54.363 0.599 RESID 12 (A): CB 18.209 18.209 18.372 -0.163 RESID 12 (A): H 7.994 7.994 7.484 0.510 RESID 13 (L): N 118.959 118.959 118.624 0.335 RESID 13 (L): HA 4.180 4.180 3.341 0.839 RESID 13 (L): CA 58.084 58.084 57.020 1.064 RESID 13 (L): CB 42.138 42.138 41.364 0.774 RESID 13 (L): H 8.084 8.084 7.396 0.688 RESID 14 (M): N 118.344 118.344 115.790 2.554 RESID 14 (M): HA 4.251 4.251 3.627 0.624 RESID 14 (M): CA 57.168 57.168 57.867 -0.699 RESID 14 (M): CB 30.824 30.824 31.484 -0.660 RESID 14 (M): H 8.735 8.735 8.026 0.709 RESID 15 (A): N 121.078 121.078 120.618 0.460 RESID 15 (A): HA 4.132 4.132 4.265 -0.133 RESID 15 (A): CA 55.284 55.284 54.992 0.292 RESID 15 (A): CB 17.851 17.851 17.980 -0.129 RESID 15 (A): H 7.934 7.934 7.671 0.263 RESID 16 (H): N 117.529 117.529 116.116 1.413 RESID 16 (H): HA 4.540 4.540 4.591 -0.051 RESID 16 (H): CA 58.801 58.801 57.406 1.395 RESID 16 (H): CB 29.589 29.589 29.179 0.410 RESID 16 (H): H 7.779 7.779 7.395 0.384 RESID 17 (L): N 118.416 118.416 118.922 -0.506 RESID 17 (L): HA 4.193 4.193 4.236 -0.043 RESID 17 (L): CA 58.663 58.663 57.875 0.788 RESID 17 (L): CB 41.036 41.036 41.934 -0.898 RESID 17 (L): H 8.108 8.108 7.227 0.881 RESID 18 (F): N 120.735 120.735 118.459 2.276 RESID 18 (F): HA 4.238 4.238 4.177 0.061 RESID 18 (F): CA 60.141 60.141 59.535 0.606 RESID 18 (F): CB 38.486 38.486 37.535 0.951 RESID 18 (F): H 8.671 8.671 7.700 0.971 RESID 19 (E): N 120.792 120.792 118.592 2.200 RESID 19 (E): HA 4.048 4.048 4.093 -0.045 RESID 19 (E): CA 58.995 58.995 58.575 0.420 RESID 19 (E): CB 29.401 29.401 29.451 -0.050 RESID 19 (E): H 8.274 8.274 7.837 0.437 RESID 20 (M): N 116.057 116.057 116.501 -0.444 RESID 20 (M): HA 4.171 4.171 4.258 -0.087 RESID 20 (M): CA 56.651 56.651 56.837 -0.186 RESID 20 (M): CB 34.798 34.798 33.688 1.110 RESID 20 (M): H 7.428 7.428 7.875 -0.447 RESID 21 (G): N 104.987 104.987 104.133 0.854 RESID 21 (G): CA 44.857 44.857 44.842 0.015 RESID 21 (G): H 7.655 7.655 7.629 0.026 RESID 22 (F): N 123.944 123.944 120.543 3.401 RESID 22 (F): HA 4.841 4.841 4.455 0.386 RESID 22 (F): CA 56.627 56.627 59.996 -3.369 RESID 22 (F): CB 37.409 37.409 39.831 -2.422 RESID 22 (F): H 7.893 7.893 7.441 0.452 RESID 23 (C): N 119.030 119.030 118.266 0.764 RESID 23 (C): HA 3.883 3.883 4.247 -0.364 RESID 23 (C): CA 57.848 57.848 59.986 -2.138 RESID 23 (C): CB 28.368 28.368 26.615 1.753 RESID 23 (C): H 7.872 7.872 8.660 -0.788 RESID 24 (D): N 123.683 123.683 120.557 3.126 RESID 24 (D): HA 4.732 4.732 4.982 -0.250 RESID 24 (D): CA 52.560 52.560 53.890 -1.330 RESID 24 (D): CB 40.308 40.308 41.189 -0.881 RESID 24 (D): H 9.239 9.239 8.651 0.588 RESID 25 (R): N 124.745 124.745 123.556 1.189 RESID 25 (R): HA 4.000 4.000 4.233 -0.233 RESID 25 (R): CA 60.689 60.689 58.849 1.840 RESID 25 (R): CB 31.249 31.249 29.700 1.550 RESID 25 (R): H 8.311 8.311 8.673 -0.362 RESID 26 (Q): N 115.947 115.947 118.206 -2.259 RESID 26 (Q): HA 4.032 4.032 4.128 -0.096 RESID 26 (Q): CA 59.164 59.164 58.802 0.362 RESID 26 (Q): CB 28.241 28.241 28.179 0.062 RESID 26 (Q): H 8.305 8.305 8.467 -0.162 RESID 27 (L): N 124.102 124.102 121.427 2.675 RESID 27 (L): HA 4.020 4.020 3.962 0.058 RESID 27 (L): CA 57.684 57.684 58.082 -0.398 RESID 27 (L): CB 41.635 41.635 41.305 0.330 RESID 27 (L): H 7.650 7.650 7.586 0.064 RESID 28 (N): N 117.933 117.933 116.797 1.136 RESID 28 (N): HA 4.051 4.051 4.279 -0.228 RESID 28 (N): CA 55.899 55.899 55.971 -0.072 RESID 28 (N): CB 38.283 38.283 37.968 0.315 RESID 28 (N): H 8.593 8.593 8.069 0.524 RESID 29 (L): N 119.088 119.088 121.722 -2.634 RESID 29 (L): HA 4.029 4.029 4.166 -0.137 RESID 29 (L): CA 58.227 58.227 57.751 0.476 RESID 29 (L): CB 42.176 42.176 41.451 0.725 RESID 29 (L): H 8.255 8.255 7.491 0.764 RESID 30 (R): N 119.126 119.126 119.572 -0.446 RESID 30 (R): HA 3.975 3.975 4.110 -0.135 RESID 30 (R): CA 59.874 59.874 58.547 1.327 RESID 30 (R): CB 30.139 30.139 29.431 0.708 RESID 30 (R): H 7.658 7.658 7.966 -0.308 RESID 31 (L): N 119.791 119.791 120.619 -0.828 RESID 31 (L): HA 4.050 4.050 4.087 -0.037 RESID 31 (L): CA 57.591 57.591 57.429 0.162 RESID 31 (L): CB 42.692 42.692 41.181 1.511 RESID 31 (L): H 8.557 8.557 8.446 0.111 RESID 32 (L): N 121.080 121.080 120.005 1.075 RESID 32 (L): HA 3.473 3.473 3.808 -0.335 RESID 32 (L): CA 58.569 58.569 58.518 0.051 RESID 32 (L): CB 41.220 41.220 41.525 -0.305 RESID 32 (L): H 8.822 8.822 7.971 0.851 RESID 33 (K): N 116.581 116.581 117.016 -0.435 RESID 33 (K): HA 3.623 3.623 4.148 -0.525 RESID 33 (K): CA 59.669 59.669 58.949 0.720 RESID 33 (K): CB 32.299 32.299 32.002 0.297 RESID 33 (K): H 7.510 7.510 7.564 -0.054 RESID 34 (K): N 121.781 121.781 118.532 3.249 RESID 34 (K): HA 3.798 3.798 4.055 -0.257 RESID 34 (K): CA 59.309 59.309 58.189 1.120 RESID 34 (K): CB 33.521 33.521 32.367 1.154 RESID 34 (K): H 7.915 7.915 7.245 0.670 RESID 35 (H): N 113.017 113.017 113.981 -0.964 RESID 35 (H): HA 4.778 4.778 4.670 0.108 RESID 35 (H): CA 55.537 55.537 55.851 -0.314 RESID 35 (H): CB 30.222 30.222 29.724 0.497 RESID 35 (H): H 7.662 7.662 7.851 -0.189 RESID 36 (N): N 119.419 119.419 116.285 3.134 RESID 36 (N): HA 4.255 4.255 4.443 -0.188 RESID 36 (N): CA 55.064 55.064 54.096 0.968 RESID 36 (N): CB 37.203 37.203 36.188 1.015 RESID 36 (N): H 7.781 7.781 7.942 -0.161 RESID 37 (Y): N 107.213 107.213 112.131 -4.918 RESID 37 (Y): HA 4.209 4.209 4.093 0.116 RESID 37 (Y): CA 60.808 60.808 59.433 1.375 RESID 37 (Y): CB 33.954 33.954 36.191 -2.236 RESID 37 (Y): H 9.103 9.103 8.794 0.309 RESID 38 (N): N 116.482 116.482 119.297 -2.815 RESID 38 (N): HA 4.815 4.815 4.991 -0.176 RESID 38 (N): CA 52.678 52.678 51.737 0.941 RESID 38 (N): CB 38.481 38.481 38.790 -0.309 RESID 38 (N): H 7.249 7.249 7.988 -0.739 RESID 39 (I): N 126.777 126.777 125.785 0.992 RESID 39 (I): HA 3.775 3.775 3.721 0.054 RESID 39 (I): CA 63.012 63.012 63.133 -0.121 RESID 39 (I): CB 38.437 38.437 38.250 0.187 RESID 39 (I): H 8.568 8.568 8.584 -0.016 RESID 40 (L): N 122.044 122.044 118.344 3.700 RESID 40 (L): HA 4.018 4.018 3.822 0.196 RESID 40 (L): CA 58.200 58.200 58.101 0.099 RESID 40 (L): CB 40.699 40.699 40.932 -0.233 RESID 40 (L): H 7.993 7.993 7.974 0.019 RESID 41 (Q): N 119.421 119.421 117.008 2.413 RESID 41 (Q): HA 3.756 3.756 3.884 -0.128 RESID 41 (Q): CA 58.318 58.318 57.917 0.401 RESID 41 (Q): CB 28.104 28.104 27.823 0.281 RESID 41 (Q): H 7.555 7.555 7.570 -0.015 RESID 42 (V): N 119.806 119.806 121.641 -1.835 RESID 42 (V): HA 3.192 3.192 3.794 -0.602 RESID 42 (V): CA 67.354 67.354 65.400 1.954 RESID 42 (V): CB 31.545 31.545 30.956 0.589 RESID 42 (V): H 7.454 7.454 8.180 -0.726 RESID 43 (V): N 118.511 118.511 119.212 -0.701 RESID 43 (V): HA 3.140 3.140 3.616 -0.476 RESID 43 (V): CA 66.968 66.968 66.863 0.105 RESID 43 (V): CB 31.767 31.767 31.009 0.758 RESID 43 (V): H 8.396 8.396 8.681 -0.285 RESID 44 (T): N 114.155 114.155 115.136 -0.981 RESID 44 (T): HA 3.673 3.673 4.063 -0.390 RESID 44 (T): CA 67.784 67.784 66.559 1.225 RESID 44 (T): CB 68.711 68.711 68.091 0.620 RESID 44 (T): H 7.767 7.767 7.725 0.042 RESID 45 (E): N 121.134 121.134 123.398 -2.264 RESID 45 (E): HA 4.042 4.042 4.158 -0.116 RESID 45 (E): CA 60.235 60.235 59.510 0.726 RESID 45 (E): CB 28.602 28.602 29.416 -0.814 RESID 45 (E): H 7.326 7.326 7.688 -0.361 RESID 46 (L): N 120.965 120.965 120.286 0.679 RESID 46 (L): HA 3.750 3.750 3.803 -0.053 RESID 46 (L): CA 58.307 58.307 57.912 0.395 RESID 46 (L): CB 41.516 41.516 40.642 0.874 RESID 46 (L): H 8.362 8.362 7.722 0.640 RESID 47 (L): N 118.138 118.138 118.902 -0.764 RESID 47 (L): HA 4.184 4.184 4.142 0.042 RESID 47 (L): CA 57.227 57.227 58.057 -0.830 RESID 47 (L): CB 42.117 42.117 41.809 0.308 RESID 47 (L): H 8.200 8.200 7.858 0.342 RESID 48 (Q): N 118.147 118.147 116.843 1.304 RESID 48 (Q): HA 4.196 4.196 4.011 0.185 RESID 48 (Q): CA 57.521 57.521 58.611 -1.090 RESID 48 (Q): CB 28.501 28.501 28.867 -0.366 RESID 48 (Q): H 7.643 7.643 7.664 -0.021 RESID 49 (L): N 119.709 119.709 119.668 0.041 RESID 49 (L): HA 4.226 4.226 4.076 0.150 RESID 49 (L): CA 56.336 56.336 57.698 -1.362 RESID 49 (L): CB 42.333 42.333 42.060 0.272 RESID 49 (L): H 7.966 7.966 8.601 -0.635 RESID 50 (N): N 117.058 117.058 114.022 3.036 RESID 50 (N): HA 4.731 4.731 4.832 -0.101 RESID 50 (N): CA 53.671 53.671 52.377 1.294 RESID 50 (N): CB 39.191 39.191 38.878 0.313 RESID 50 (N): H 7.930 7.930 7.777 0.153 RESID 51 (N): N 119.097 119.097 118.639 0.458 RESID 51 (N): HA 4.806 4.806 4.630 0.176 RESID 51 (N): CA 53.435 53.435 55.043 -1.608 RESID 51 (N): CB 39.175 39.175 38.117 1.058 RESID 51 (N): H 8.114 8.114 8.323 -0.209 N HA C CA CB H RESID 3 (L): 1.922 0.018 ----- -0.537 0.658 0.307 RESID 4 (G): 3.867 ----- ----- 0.590 ----- 0.742 RESID 5 (S): -1.254 -0.011 ----- 0.450 0.106 0.045 RESID 6 (S): 0.588 -0.232 ----- 1.034 0.107 -0.004 RESID 7 (E): -4.683 0.009 ----- -1.259 -0.059 -0.623 RESID 8 (D): 2.419 0.088 ----- -0.724 0.088 -0.114 RESID 9 (Q): 3.098 0.288 ----- -1.271 0.401 0.378 RESID 10 (T): -0.579 0.043 ----- 1.483 0.225 0.547 RESID 11 (A): 1.082 -0.011 ----- 0.871 -0.171 0.629 RESID 12 (A): 0.544 0.102 ----- 0.599 -0.163 0.510 RESID 13 (L): 0.335 0.839 ----- 1.064 0.774 0.688 RESID 14 (M): 2.554 0.624 ----- -0.699 -0.660 0.709 RESID 15 (A): 0.460 -0.133 ----- 0.292 -0.129 0.263 RESID 16 (H): 1.413 -0.051 ----- 1.395 0.410 0.384 RESID 17 (L): -0.506 -0.043 ----- 0.788 -0.898 0.881 RESID 18 (F): 2.276 0.061 ----- 0.606 0.951 0.971 RESID 19 (E): 2.200 -0.045 ----- 0.420 -0.050 0.437 RESID 20 (M): -0.444 -0.087 ----- -0.186 1.110 -0.447 RESID 21 (G): 0.854 ----- ----- 0.015 ----- 0.026 RESID 22 (F): 3.401 0.386 ----- -3.369 -2.422 0.452 RESID 23 (C): 0.764 -0.364 ----- -2.138 1.753 -0.788 RESID 24 (D): 3.126 -0.250 ----- -1.330 -0.881 0.588 RESID 25 (R): 1.189 -0.233 ----- 1.840 1.550 -0.362 RESID 26 (Q): -2.259 -0.096 ----- 0.362 0.062 -0.162 RESID 27 (L): 2.675 0.058 ----- -0.398 0.330 0.064 RESID 28 (N): 1.136 -0.228 ----- -0.072 0.315 0.524 RESID 29 (L): -2.634 -0.137 ----- 0.476 0.725 0.764 RESID 30 (R): -0.446 -0.135 ----- 1.327 0.708 -0.308 RESID 31 (L): -0.828 -0.037 ----- 0.162 1.511 0.111 RESID 32 (L): 1.075 -0.335 ----- 0.051 -0.305 0.851 RESID 33 (K): -0.435 -0.525 ----- 0.720 0.297 -0.054 RESID 34 (K): 3.249 -0.257 ----- 1.120 1.154 0.670 RESID 35 (H): -0.964 0.108 ----- -0.314 0.497 -0.189 RESID 36 (N): 3.134 -0.188 ----- 0.968 1.015 -0.161 RESID 37 (Y): -4.918 0.116 ----- 1.375 -2.236 0.309 RESID 38 (N): -2.815 -0.176 ----- 0.941 -0.309 -0.739 RESID 39 (I): 0.992 0.054 ----- -0.121 0.187 -0.016 RESID 40 (L): 3.700 0.196 ----- 0.099 -0.233 0.019 RESID 41 (Q): 2.413 -0.128 ----- 0.401 0.281 -0.015 RESID 42 (V): -1.835 -0.602 ----- 1.954 0.589 -0.726 RESID 43 (V): -0.701 -0.476 ----- 0.105 0.758 -0.285 RESID 44 (T): -0.981 -0.390 ----- 1.225 0.620 0.042 RESID 45 (E): -2.264 -0.116 ----- 0.726 -0.814 -0.361 RESID 46 (L): 0.679 -0.053 ----- 0.395 0.874 0.640 RESID 47 (L): -0.764 0.042 ----- -0.830 0.308 0.342 RESID 48 (Q): 1.304 0.185 ----- -1.090 -0.366 -0.021 RESID 49 (L): 0.041 0.150 ----- -1.362 0.272 -0.635 RESID 50 (N): 3.036 -0.101 ----- 1.294 0.313 0.153 RESID 51 (N): 0.458 0.176 ----- -1.608 1.058 -0.209 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 49 Average Difference: -0.544 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 52 Average Difference: 0.043 +/- 0.257 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: 1.075 ppm Count: 50 Average Difference: -0.175 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 48 Average Difference: -0.201 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 49 Average Difference: -0.139 +/- 0.466 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.378 0.351 RESID 2 (P): CA 63.151 63.151 64.338 -1.187 RESID 2 (P): CB 32.357 32.357 32.030 0.327 RESID 3 (L): N 122.408 122.408 119.020 3.388 RESID 3 (L): HA 4.356 4.356 4.383 -0.027 RESID 3 (L): CA 55.432 55.432 54.414 1.018 RESID 3 (L): CB 42.314 42.314 42.931 -0.617 RESID 3 (L): H 8.542 8.542 7.694 0.848 RESID 4 (G): N 109.946 109.946 104.599 5.347 RESID 4 (G): CA 45.294 45.294 44.578 0.716 RESID 4 (G): H 8.406 8.406 7.622 0.784 RESID 5 (S): N 115.532 115.532 118.563 -3.031 RESID 5 (S): HA 4.501 4.501 4.471 0.030 RESID 5 (S): CA 58.036 58.036 58.770 -0.734 RESID 5 (S): CB 64.169 64.169 63.952 0.217 RESID 5 (S): H 8.216 8.216 8.544 -0.328 RESID 6 (S): N 117.955 117.955 117.170 0.785 RESID 6 (S): HA 4.420 4.420 4.658 -0.238 RESID 6 (S): CA 58.902 58.902 57.953 0.949 RESID 6 (S): CB 63.798 63.798 64.162 -0.363 RESID 6 (S): H 8.460 8.460 8.345 0.115 RESID 7 (E): N 122.747 122.747 126.814 -4.067 RESID 7 (E): HA 4.025 4.025 4.254 -0.229 RESID 7 (E): CA 58.068 58.068 58.195 -0.127 RESID 7 (E): CB 29.753 29.753 29.929 -0.176 RESID 7 (E): H 8.550 8.550 9.098 -0.548 RESID 8 (D): N 120.868 120.868 118.877 1.991 RESID 8 (D): HA 4.495 4.495 4.372 0.123 RESID 8 (D): CA 55.590 55.590 56.491 -0.901 RESID 8 (D): CB 40.662 40.662 40.532 0.130 RESID 8 (D): H 8.293 8.293 8.659 -0.366 RESID 9 (Q): N 121.706 121.706 118.477 3.229 RESID 9 (Q): HA 4.335 4.335 4.021 0.314 RESID 9 (Q): CA 57.493 57.493 59.111 -1.618 RESID 9 (Q): CB 28.739 28.739 28.600 0.139 RESID 9 (Q): H 8.290 8.290 7.708 0.582 RESID 10 (T): N 115.700 115.700 115.600 0.100 RESID 10 (T): HA 3.802 3.802 3.805 -0.003 RESID 10 (T): CA 67.728 67.728 66.057 1.671 RESID 10 (T): CB 68.615 68.615 68.432 0.183 RESID 10 (T): H 8.193 8.193 7.786 0.407 RESID 11 (A): N 123.074 123.074 122.662 0.412 RESID 11 (A): HA 4.029 4.029 4.084 -0.055 RESID 11 (A): CA 55.685 55.685 54.776 0.909 RESID 11 (A): CB 17.965 17.965 17.955 0.010 RESID 11 (A): H 8.242 8.242 7.474 0.768 RESID 12 (A): N 121.630 121.630 121.076 0.554 RESID 12 (A): HA 4.174 4.174 4.039 0.135 RESID 12 (A): CA 54.962 54.962 54.447 0.515 RESID 12 (A): CB 18.209 18.209 18.341 -0.132 RESID 12 (A): H 7.994 7.994 7.466 0.528 RESID 13 (L): N 118.959 118.959 118.333 0.626 RESID 13 (L): HA 4.180 4.180 3.485 0.695 RESID 13 (L): CA 58.084 58.084 56.964 1.120 RESID 13 (L): CB 42.138 42.138 41.445 0.693 RESID 13 (L): H 8.084 8.084 7.286 0.798 RESID 14 (M): N 118.344 118.344 116.376 1.968 RESID 14 (M): HA 4.251 4.251 3.627 0.624 RESID 14 (M): CA 57.168 57.168 58.587 -1.419 RESID 14 (M): CB 30.824 30.824 32.143 -1.319 RESID 14 (M): H 8.735 8.735 8.216 0.519 RESID 15 (A): N 121.078 121.078 120.003 1.075 RESID 15 (A): HA 4.132 4.132 4.196 -0.064 RESID 15 (A): CA 55.284 55.284 54.568 0.716 RESID 15 (A): CB 17.851 17.851 18.059 -0.208 RESID 15 (A): H 7.934 7.934 7.457 0.477 RESID 16 (H): N 117.529 117.529 116.705 0.824 RESID 16 (H): HA 4.540 4.540 4.324 0.216 RESID 16 (H): CA 58.801 58.801 57.975 0.826 RESID 16 (H): CB 29.589 29.589 29.151 0.439 RESID 16 (H): H 7.779 7.779 7.372 0.407 RESID 17 (L): N 118.416 118.416 118.499 -0.083 RESID 17 (L): HA 4.193 4.193 4.346 -0.153 RESID 17 (L): CA 58.663 58.663 57.983 0.680 RESID 17 (L): CB 41.036 41.036 41.902 -0.866 RESID 17 (L): H 8.108 8.108 7.231 0.877 RESID 18 (F): N 120.735 120.735 118.410 2.325 RESID 18 (F): HA 4.238 4.238 4.205 0.032 RESID 18 (F): CA 60.141 60.141 59.361 0.780 RESID 18 (F): CB 38.486 38.486 37.520 0.966 RESID 18 (F): H 8.671 8.671 7.449 1.222 RESID 19 (E): N 120.792 120.792 118.363 2.429 RESID 19 (E): HA 4.048 4.048 4.121 -0.073 RESID 19 (E): CA 58.995 58.995 58.810 0.184 RESID 19 (E): CB 29.401 29.401 29.431 -0.030 RESID 19 (E): H 8.274 8.274 7.904 0.370 RESID 20 (M): N 116.057 116.057 115.572 0.485 RESID 20 (M): HA 4.171 4.171 4.394 -0.223 RESID 20 (M): CA 56.651 56.651 55.327 1.324 RESID 20 (M): CB 34.798 34.798 33.173 1.625 RESID 20 (M): H 7.428 7.428 8.006 -0.578 RESID 21 (G): N 104.987 104.987 104.035 0.952 RESID 21 (G): CA 44.857 44.857 44.886 -0.029 RESID 21 (G): H 7.655 7.655 7.665 -0.010 RESID 22 (F): N 123.944 123.944 120.770 3.174 RESID 22 (F): HA 4.841 4.841 4.266 0.575 RESID 22 (F): CA 56.627 56.627 61.333 -4.706 RESID 22 (F): CB 37.409 37.409 39.268 -1.859 RESID 22 (F): H 7.893 7.893 7.240 0.653 RESID 23 (C): N 119.030 119.030 117.048 1.982 RESID 23 (C): HA 3.883 3.883 4.313 -0.430 RESID 23 (C): CA 57.848 57.848 60.422 -2.574 RESID 23 (C): CB 28.368 28.368 26.700 1.669 RESID 23 (C): H 7.872 7.872 8.947 -1.075 RESID 24 (D): N 123.683 123.683 121.846 1.837 RESID 24 (D): HA 4.732 4.732 4.970 -0.238 RESID 24 (D): CA 52.560 52.560 53.959 -1.399 RESID 24 (D): CB 40.308 40.308 41.104 -0.796 RESID 24 (D): H 9.239 9.239 8.588 0.651 RESID 25 (R): N 124.745 124.745 124.175 0.570 RESID 25 (R): HA 4.000 4.000 4.159 -0.159 RESID 25 (R): CA 60.689 60.689 59.205 1.484 RESID 25 (R): CB 31.249 31.249 29.371 1.878 RESID 25 (R): H 8.311 8.311 8.808 -0.497 RESID 26 (Q): N 115.947 115.947 118.309 -2.362 RESID 26 (Q): HA 4.032 4.032 4.172 -0.140 RESID 26 (Q): CA 59.164 59.164 58.894 0.270 RESID 26 (Q): CB 28.241 28.241 28.136 0.105 RESID 26 (Q): H 8.305 8.305 8.496 -0.191 RESID 27 (L): N 124.102 124.102 121.535 2.567 RESID 27 (L): HA 4.020 4.020 3.980 0.040 RESID 27 (L): CA 57.684 57.684 58.054 -0.370 RESID 27 (L): CB 41.635 41.635 41.290 0.345 RESID 27 (L): H 7.650 7.650 7.620 0.030 RESID 28 (N): N 117.933 117.933 116.808 1.125 RESID 28 (N): HA 4.051 4.051 4.267 -0.216 RESID 28 (N): CA 55.899 55.899 55.936 -0.037 RESID 28 (N): CB 38.283 38.283 37.928 0.355 RESID 28 (N): H 8.593 8.593 8.178 0.415 RESID 29 (L): N 119.088 119.088 121.507 -2.419 RESID 29 (L): HA 4.029 4.029 4.171 -0.142 RESID 29 (L): CA 58.227 58.227 57.802 0.425 RESID 29 (L): CB 42.176 42.176 41.455 0.721 RESID 29 (L): H 8.255 8.255 7.512 0.743 RESID 30 (R): N 119.126 119.126 119.640 -0.514 RESID 30 (R): HA 3.975 3.975 4.109 -0.134 RESID 30 (R): CA 59.874 59.874 58.562 1.312 RESID 30 (R): CB 30.139 30.139 29.437 0.702 RESID 30 (R): H 7.658 7.658 7.944 -0.286 RESID 31 (L): N 119.791 119.791 120.689 -0.898 RESID 31 (L): HA 4.050 4.050 4.147 -0.097 RESID 31 (L): CA 57.591 57.591 57.094 0.497 RESID 31 (L): CB 42.692 42.692 41.349 1.343 RESID 31 (L): H 8.557 8.557 8.485 0.072 RESID 32 (L): N 121.080 121.080 120.113 0.967 RESID 32 (L): HA 3.473 3.473 3.816 -0.343 RESID 32 (L): CA 58.569 58.569 58.479 0.090 RESID 32 (L): CB 41.220 41.220 41.507 -0.287 RESID 32 (L): H 8.822 8.822 7.997 0.825 RESID 33 (K): N 116.581 116.581 116.558 0.023 RESID 33 (K): HA 3.623 3.623 4.165 -0.542 RESID 33 (K): CA 59.669 59.669 58.735 0.934 RESID 33 (K): CB 32.299 32.299 31.893 0.406 RESID 33 (K): H 7.510 7.510 7.651 -0.141 RESID 34 (K): N 121.781 121.781 118.333 3.448 RESID 34 (K): HA 3.798 3.798 4.072 -0.274 RESID 34 (K): CA 59.309 59.309 58.196 1.113 RESID 34 (K): CB 33.521 33.521 32.421 1.100 RESID 34 (K): H 7.915 7.915 7.447 0.468 RESID 35 (H): N 113.017 113.017 114.005 -0.988 RESID 35 (H): HA 4.778 4.778 4.689 0.089 RESID 35 (H): CA 55.537 55.537 56.096 -0.559 RESID 35 (H): CB 30.222 30.222 30.325 -0.103 RESID 35 (H): H 7.662 7.662 8.012 -0.350 RESID 36 (N): N 119.419 119.419 116.421 2.998 RESID 36 (N): HA 4.255 4.255 4.439 -0.184 RESID 36 (N): CA 55.064 55.064 54.253 0.811 RESID 36 (N): CB 37.203 37.203 35.781 1.422 RESID 36 (N): H 7.781 7.781 7.966 -0.185 RESID 37 (Y): N 107.213 107.213 112.790 -5.577 RESID 37 (Y): HA 4.209 4.209 4.060 0.149 RESID 37 (Y): CA 60.808 60.808 59.422 1.386 RESID 37 (Y): CB 33.954 33.954 36.217 -2.263 RESID 37 (Y): H 9.103 9.103 8.925 0.178 RESID 38 (N): N 116.482 116.482 119.199 -2.717 RESID 38 (N): HA 4.815 4.815 4.999 -0.184 RESID 38 (N): CA 52.678 52.678 51.458 1.220 RESID 38 (N): CB 38.481 38.481 38.459 0.022 RESID 38 (N): H 7.249 7.249 8.014 -0.765 RESID 39 (I): N 126.777 126.777 125.327 1.450 RESID 39 (I): HA 3.775 3.775 3.703 0.072 RESID 39 (I): CA 63.012 63.012 63.101 -0.089 RESID 39 (I): CB 38.437 38.437 38.271 0.166 RESID 39 (I): H 8.568 8.568 8.530 0.038 RESID 40 (L): N 122.044 122.044 118.674 3.370 RESID 40 (L): HA 4.018 4.018 3.791 0.227 RESID 40 (L): CA 58.200 58.200 58.231 -0.031 RESID 40 (L): CB 40.699 40.699 40.784 -0.085 RESID 40 (L): H 7.993 7.993 7.921 0.072 RESID 41 (Q): N 119.421 119.421 117.031 2.390 RESID 41 (Q): HA 3.756 3.756 3.866 -0.110 RESID 41 (Q): CA 58.318 58.318 58.120 0.198 RESID 41 (Q): CB 28.104 28.104 28.045 0.059 RESID 41 (Q): H 7.555 7.555 7.492 0.063 RESID 42 (V): N 119.806 119.806 121.113 -1.307 RESID 42 (V): HA 3.192 3.192 3.664 -0.472 RESID 42 (V): CA 67.354 67.354 66.627 0.727 RESID 42 (V): CB 31.545 31.545 31.490 0.055 RESID 42 (V): H 7.454 7.454 8.114 -0.660 RESID 43 (V): N 118.511 118.511 118.771 -0.260 RESID 43 (V): HA 3.140 3.140 3.447 -0.307 RESID 43 (V): CA 66.968 66.968 66.878 0.090 RESID 43 (V): CB 31.767 31.767 30.890 0.877 RESID 43 (V): H 8.396 8.396 8.572 -0.176 RESID 44 (T): N 114.155 114.155 114.687 -0.532 RESID 44 (T): HA 3.673 3.673 3.951 -0.278 RESID 44 (T): CA 67.784 67.784 67.364 0.420 RESID 44 (T): CB 68.711 68.711 68.413 0.298 RESID 44 (T): H 7.767 7.767 7.670 0.097 RESID 45 (E): N 121.134 121.134 122.691 -1.557 RESID 45 (E): HA 4.042 4.042 4.123 -0.081 RESID 45 (E): CA 60.235 60.235 59.492 0.743 RESID 45 (E): CB 28.602 28.602 29.334 -0.733 RESID 45 (E): H 7.326 7.326 7.432 -0.106 RESID 46 (L): N 120.965 120.965 120.039 0.926 RESID 46 (L): HA 3.750 3.750 3.895 -0.145 RESID 46 (L): CA 58.307 58.307 57.913 0.394 RESID 46 (L): CB 41.516 41.516 40.765 0.751 RESID 46 (L): H 8.362 8.362 7.740 0.622 RESID 47 (L): N 118.138 118.138 119.596 -1.458 RESID 47 (L): HA 4.184 4.184 4.227 -0.043 RESID 47 (L): CA 57.227 57.227 58.343 -1.116 RESID 47 (L): CB 42.117 42.117 42.000 0.117 RESID 47 (L): H 8.200 8.200 8.014 0.186 RESID 48 (Q): N 118.147 118.147 118.910 -0.763 RESID 48 (Q): HA 4.196 4.196 3.950 0.246 RESID 48 (Q): CA 57.521 57.521 59.021 -1.500 RESID 48 (Q): CB 28.501 28.501 28.832 -0.331 RESID 48 (Q): H 7.643 7.643 8.121 -0.478 RESID 49 (L): N 119.709 119.709 120.449 -0.740 RESID 49 (L): HA 4.226 4.226 4.104 0.122 RESID 49 (L): CA 56.336 56.336 57.636 -1.300 RESID 49 (L): CB 42.333 42.333 42.106 0.227 RESID 49 (L): H 7.966 7.966 8.621 -0.655 RESID 50 (N): N 117.058 117.058 114.339 2.719 RESID 50 (N): HA 4.731 4.731 4.842 -0.111 RESID 50 (N): CA 53.671 53.671 52.858 0.813 RESID 50 (N): CB 39.191 39.191 38.868 0.323 RESID 50 (N): H 7.930 7.930 7.885 0.045 RESID 51 (N): N 119.097 119.097 118.674 0.423 RESID 51 (N): HA 4.806 4.806 4.782 0.024 RESID 51 (N): CA 53.435 53.435 54.161 -0.726 RESID 51 (N): CB 39.175 39.175 40.586 -1.411 RESID 51 (N): H 8.114 8.114 8.205 -0.091 N HA C CA CB H RESID 3 (L): 3.388 -0.027 ----- 1.018 -0.617 0.848 RESID 4 (G): 5.347 ----- ----- 0.716 ----- 0.784 RESID 5 (S): -3.031 0.030 ----- -0.734 0.217 -0.328 RESID 6 (S): 0.785 -0.238 ----- 0.949 -0.363 0.115 RESID 7 (E): -4.067 -0.229 ----- -0.127 -0.176 -0.548 RESID 8 (D): 1.991 0.123 ----- -0.901 0.130 -0.366 RESID 9 (Q): 3.229 0.314 ----- -1.618 0.139 0.582 RESID 10 (T): 0.100 -0.003 ----- 1.671 0.183 0.407 RESID 11 (A): 0.412 -0.055 ----- 0.909 0.010 0.768 RESID 12 (A): 0.554 0.135 ----- 0.515 -0.132 0.528 RESID 13 (L): 0.626 0.695 ----- 1.120 0.693 0.798 RESID 14 (M): 1.968 0.624 ----- -1.419 -1.319 0.519 RESID 15 (A): 1.075 -0.064 ----- 0.716 -0.208 0.477 RESID 16 (H): 0.824 0.216 ----- 0.826 0.439 0.407 RESID 17 (L): -0.083 -0.153 ----- 0.680 -0.866 0.877 RESID 18 (F): 2.325 0.032 ----- 0.780 0.966 1.222 RESID 19 (E): 2.429 -0.073 ----- 0.184 -0.030 0.370 RESID 20 (M): 0.485 -0.223 ----- 1.324 1.625 -0.578 RESID 21 (G): 0.952 ----- ----- -0.029 ----- -0.010 RESID 22 (F): 3.174 0.575 ----- -4.706 -1.859 0.653 RESID 23 (C): 1.982 -0.430 ----- -2.574 1.669 -1.075 RESID 24 (D): 1.837 -0.238 ----- -1.399 -0.796 0.651 RESID 25 (R): 0.570 -0.159 ----- 1.484 1.878 -0.497 RESID 26 (Q): -2.362 -0.140 ----- 0.270 0.105 -0.191 RESID 27 (L): 2.567 0.040 ----- -0.370 0.345 0.030 RESID 28 (N): 1.125 -0.216 ----- -0.037 0.355 0.415 RESID 29 (L): -2.419 -0.142 ----- 0.425 0.721 0.743 RESID 30 (R): -0.514 -0.134 ----- 1.312 0.702 -0.286 RESID 31 (L): -0.898 -0.097 ----- 0.497 1.343 0.072 RESID 32 (L): 0.967 -0.343 ----- 0.090 -0.287 0.825 RESID 33 (K): 0.023 -0.542 ----- 0.934 0.406 -0.141 RESID 34 (K): 3.448 -0.274 ----- 1.113 1.100 0.468 RESID 35 (H): -0.988 0.089 ----- -0.559 -0.103 -0.350 RESID 36 (N): 2.998 -0.184 ----- 0.811 1.422 -0.185 RESID 37 (Y): -5.577 0.149 ----- 1.386 -2.263 0.178 RESID 38 (N): -2.717 -0.184 ----- 1.220 0.022 -0.765 RESID 39 (I): 1.450 0.072 ----- -0.089 0.166 0.038 RESID 40 (L): 3.370 0.227 ----- -0.031 -0.085 0.072 RESID 41 (Q): 2.390 -0.110 ----- 0.198 0.059 0.063 RESID 42 (V): -1.307 -0.472 ----- 0.727 0.055 -0.660 RESID 43 (V): -0.260 -0.307 ----- 0.090 0.877 -0.176 RESID 44 (T): -0.532 -0.278 ----- 0.420 0.298 0.097 RESID 45 (E): -1.557 -0.081 ----- 0.743 -0.733 -0.106 RESID 46 (L): 0.926 -0.145 ----- 0.394 0.751 0.622 RESID 47 (L): -1.458 -0.043 ----- -1.116 0.117 0.186 RESID 48 (Q): -0.763 0.246 ----- -1.500 -0.331 -0.478 RESID 49 (L): -0.740 0.122 ----- -1.300 0.227 -0.655 RESID 50 (N): 2.719 -0.111 ----- 0.813 0.323 0.045 RESID 51 (N): 0.423 0.024 ----- -0.726 -1.411 -0.091 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 49 Average Difference: -0.555 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 52 Average Difference: 0.029 +/- 0.258 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: 1.172 ppm Count: 50 Average Difference: -0.078 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 48 Average Difference: -0.127 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 49 Average Difference: -0.130 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.553 0.176 RESID 2 (P): CA 63.151 63.151 62.312 0.839 RESID 2 (P): CB 32.357 32.357 33.319 -0.962 RESID 3 (L): N 122.408 122.408 123.281 -0.873 RESID 3 (L): HA 4.356 4.356 4.388 -0.032 RESID 3 (L): CA 55.432 55.432 55.090 0.342 RESID 3 (L): CB 42.314 42.314 42.827 -0.513 RESID 3 (L): H 8.542 8.542 8.174 0.368 RESID 4 (G): N 109.946 109.946 113.813 -3.867 RESID 4 (G): CA 45.294 45.294 44.878 0.416 RESID 4 (G): H 8.406 8.406 8.409 -0.003 RESID 5 (S): N 115.532 115.532 118.695 -3.163 RESID 5 (S): HA 4.501 4.501 4.450 0.051 RESID 5 (S): CA 58.036 58.036 59.020 -0.984 RESID 5 (S): CB 64.169 64.169 63.526 0.643 RESID 5 (S): H 8.216 8.216 8.482 -0.266 RESID 6 (S): N 117.955 117.955 116.388 1.567 RESID 6 (S): HA 4.420 4.420 4.781 -0.361 RESID 6 (S): CA 58.902 58.902 57.846 1.056 RESID 6 (S): CB 63.798 63.798 65.339 -1.541 RESID 6 (S): H 8.460 8.460 7.891 0.569 RESID 7 (E): N 122.747 122.747 125.501 -2.754 RESID 7 (E): HA 4.025 4.025 4.198 -0.173 RESID 7 (E): CA 58.068 58.068 58.205 -0.137 RESID 7 (E): CB 29.753 29.753 30.036 -0.283 RESID 7 (E): H 8.550 8.550 8.942 -0.392 RESID 8 (D): N 120.868 120.868 118.914 1.954 RESID 8 (D): HA 4.495 4.495 4.344 0.151 RESID 8 (D): CA 55.590 55.590 56.877 -1.287 RESID 8 (D): CB 40.662 40.662 40.238 0.424 RESID 8 (D): H 8.293 8.293 8.745 -0.452 RESID 9 (Q): N 121.706 121.706 119.126 2.580 RESID 9 (Q): HA 4.335 4.335 4.027 0.308 RESID 9 (Q): CA 57.493 57.493 59.126 -1.633 RESID 9 (Q): CB 28.739 28.739 28.578 0.161 RESID 9 (Q): H 8.290 8.290 7.768 0.522 RESID 10 (T): N 115.700 115.700 116.372 -0.672 RESID 10 (T): HA 3.802 3.802 3.777 0.025 RESID 10 (T): CA 67.728 67.728 66.086 1.642 RESID 10 (T): CB 68.615 68.615 68.429 0.186 RESID 10 (T): H 8.193 8.193 7.660 0.533 RESID 11 (A): N 123.074 123.074 122.290 0.784 RESID 11 (A): HA 4.029 4.029 4.068 -0.039 RESID 11 (A): CA 55.685 55.685 54.857 0.828 RESID 11 (A): CB 17.965 17.965 18.091 -0.126 RESID 11 (A): H 8.242 8.242 7.532 0.710 RESID 12 (A): N 121.630 121.630 121.323 0.307 RESID 12 (A): HA 4.174 4.174 4.025 0.149 RESID 12 (A): CA 54.962 54.962 54.451 0.511 RESID 12 (A): CB 18.209 18.209 18.294 -0.085 RESID 12 (A): H 7.994 7.994 7.438 0.556 RESID 13 (L): N 118.959 118.959 118.626 0.333 RESID 13 (L): HA 4.180 4.180 3.443 0.737 RESID 13 (L): CA 58.084 58.084 57.149 0.935 RESID 13 (L): CB 42.138 42.138 41.490 0.648 RESID 13 (L): H 8.084 8.084 7.428 0.656 RESID 14 (M): N 118.344 118.344 116.106 2.238 RESID 14 (M): HA 4.251 4.251 3.604 0.647 RESID 14 (M): CA 57.168 57.168 58.627 -1.459 RESID 14 (M): CB 30.824 30.824 32.084 -1.260 RESID 14 (M): H 8.735 8.735 8.109 0.626 RESID 15 (A): N 121.078 121.078 120.427 0.651 RESID 15 (A): HA 4.132 4.132 4.254 -0.122 RESID 15 (A): CA 55.284 55.284 54.895 0.389 RESID 15 (A): CB 17.851 17.851 17.936 -0.085 RESID 15 (A): H 7.934 7.934 7.547 0.387 RESID 16 (H): N 117.529 117.529 116.592 0.937 RESID 16 (H): HA 4.540 4.540 4.339 0.201 RESID 16 (H): CA 58.801 58.801 57.834 0.967 RESID 16 (H): CB 29.589 29.589 29.189 0.400 RESID 16 (H): H 7.779 7.779 7.498 0.281 RESID 17 (L): N 118.416 118.416 118.862 -0.446 RESID 17 (L): HA 4.193 4.193 4.263 -0.070 RESID 17 (L): CA 58.663 58.663 57.938 0.725 RESID 17 (L): CB 41.036 41.036 41.912 -0.876 RESID 17 (L): H 8.108 8.108 7.137 0.971 RESID 18 (F): N 120.735 120.735 118.272 2.463 RESID 18 (F): HA 4.238 4.238 4.195 0.043 RESID 18 (F): CA 60.141 60.141 59.533 0.608 RESID 18 (F): CB 38.486 38.486 37.550 0.936 RESID 18 (F): H 8.671 8.671 7.538 1.133 RESID 19 (E): N 120.792 120.792 118.251 2.541 RESID 19 (E): HA 4.048 4.048 4.137 -0.089 RESID 19 (E): CA 58.995 58.995 58.612 0.383 RESID 19 (E): CB 29.401 29.401 29.328 0.073 RESID 19 (E): H 8.274 8.274 7.844 0.430 RESID 20 (M): N 116.057 116.057 116.576 -0.519 RESID 20 (M): HA 4.171 4.171 4.267 -0.096 RESID 20 (M): CA 56.651 56.651 56.863 -0.212 RESID 20 (M): CB 34.798 34.798 33.782 1.016 RESID 20 (M): H 7.428 7.428 7.918 -0.490 RESID 21 (G): N 104.987 104.987 104.235 0.752 RESID 21 (G): CA 44.857 44.857 44.834 0.023 RESID 21 (G): H 7.655 7.655 7.691 -0.036 RESID 22 (F): N 123.944 123.944 120.533 3.411 RESID 22 (F): HA 4.841 4.841 4.469 0.372 RESID 22 (F): CA 56.627 56.627 60.010 -3.382 RESID 22 (F): CB 37.409 37.409 39.974 -2.565 RESID 22 (F): H 7.893 7.893 7.448 0.445 RESID 23 (C): N 119.030 119.030 118.345 0.685 RESID 23 (C): HA 3.883 3.883 4.239 -0.356 RESID 23 (C): CA 57.848 57.848 60.210 -2.362 RESID 23 (C): CB 28.368 28.368 26.257 2.111 RESID 23 (C): H 7.872 7.872 8.669 -0.797 RESID 24 (D): N 123.683 123.683 120.661 3.022 RESID 24 (D): HA 4.732 4.732 4.999 -0.267 RESID 24 (D): CA 52.560 52.560 53.993 -1.433 RESID 24 (D): CB 40.308 40.308 41.280 -0.972 RESID 24 (D): H 9.239 9.239 8.652 0.587 RESID 25 (R): N 124.745 124.745 123.558 1.187 RESID 25 (R): HA 4.000 4.000 4.154 -0.154 RESID 25 (R): CA 60.689 60.689 59.288 1.401 RESID 25 (R): CB 31.249 31.249 29.841 1.408 RESID 25 (R): H 8.311 8.311 8.680 -0.369 RESID 26 (Q): N 115.947 115.947 117.921 -1.974 RESID 26 (Q): HA 4.032 4.032 4.152 -0.120 RESID 26 (Q): CA 59.164 59.164 58.230 0.934 RESID 26 (Q): CB 28.241 28.241 27.931 0.310 RESID 26 (Q): H 8.305 8.305 8.608 -0.303 RESID 27 (L): N 124.102 124.102 122.153 1.949 RESID 27 (L): HA 4.020 4.020 4.023 -0.003 RESID 27 (L): CA 57.684 57.684 57.712 -0.028 RESID 27 (L): CB 41.635 41.635 41.486 0.149 RESID 27 (L): H 7.650 7.650 7.443 0.207 RESID 28 (N): N 117.933 117.933 117.586 0.347 RESID 28 (N): HA 4.051 4.051 4.292 -0.241 RESID 28 (N): CA 55.899 55.899 55.955 -0.056 RESID 28 (N): CB 38.283 38.283 37.847 0.436 RESID 28 (N): H 8.593 8.593 8.137 0.456 RESID 29 (L): N 119.088 119.088 121.291 -2.203 RESID 29 (L): HA 4.029 4.029 4.183 -0.154 RESID 29 (L): CA 58.227 58.227 57.762 0.465 RESID 29 (L): CB 42.176 42.176 41.451 0.725 RESID 29 (L): H 8.255 8.255 7.640 0.615 RESID 30 (R): N 119.126 119.126 119.651 -0.525 RESID 30 (R): HA 3.975 3.975 4.104 -0.129 RESID 30 (R): CA 59.874 59.874 58.554 1.320 RESID 30 (R): CB 30.139 30.139 29.401 0.738 RESID 30 (R): H 7.658 7.658 7.734 -0.076 RESID 31 (L): N 119.791 119.791 120.687 -0.896 RESID 31 (L): HA 4.050 4.050 4.115 -0.065 RESID 31 (L): CA 57.591 57.591 57.125 0.466 RESID 31 (L): CB 42.692 42.692 41.314 1.378 RESID 31 (L): H 8.557 8.557 8.445 0.112 RESID 32 (L): N 121.080 121.080 120.183 0.897 RESID 32 (L): HA 3.473 3.473 3.813 -0.340 RESID 32 (L): CA 58.569 58.569 58.464 0.105 RESID 32 (L): CB 41.220 41.220 41.488 -0.268 RESID 32 (L): H 8.822 8.822 7.858 0.964 RESID 33 (K): N 116.581 116.581 115.723 0.858 RESID 33 (K): HA 3.623 3.623 4.155 -0.532 RESID 33 (K): CA 59.669 59.669 58.659 1.010 RESID 33 (K): CB 32.299 32.299 31.899 0.400 RESID 33 (K): H 7.510 7.510 7.593 -0.083 RESID 34 (K): N 121.781 121.781 118.518 3.263 RESID 34 (K): HA 3.798 3.798 4.057 -0.259 RESID 34 (K): CA 59.309 59.309 58.245 1.064 RESID 34 (K): CB 33.521 33.521 32.530 0.991 RESID 34 (K): H 7.915 7.915 7.362 0.553 RESID 35 (H): N 113.017 113.017 113.672 -0.655 RESID 35 (H): HA 4.778 4.778 4.627 0.151 RESID 35 (H): CA 55.537 55.537 55.642 -0.105 RESID 35 (H): CB 30.222 30.222 29.762 0.460 RESID 35 (H): H 7.662 7.662 7.993 -0.331 RESID 36 (N): N 119.419 119.419 117.597 1.822 RESID 36 (N): HA 4.255 4.255 4.456 -0.201 RESID 36 (N): CA 55.064 55.064 53.994 1.070 RESID 36 (N): CB 37.203 37.203 36.588 0.615 RESID 36 (N): H 7.781 7.781 7.917 -0.136 RESID 37 (Y): N 107.213 107.213 112.670 -5.457 RESID 37 (Y): HA 4.209 4.209 4.071 0.138 RESID 37 (Y): CA 60.808 60.808 59.460 1.348 RESID 37 (Y): CB 33.954 33.954 36.242 -2.288 RESID 37 (Y): H 9.103 9.103 8.717 0.386 RESID 38 (N): N 116.482 116.482 119.220 -2.738 RESID 38 (N): HA 4.815 4.815 5.000 -0.185 RESID 38 (N): CA 52.678 52.678 51.459 1.219 RESID 38 (N): CB 38.481 38.481 38.463 0.018 RESID 38 (N): H 7.249 7.249 8.005 -0.756 RESID 39 (I): N 126.777 126.777 125.397 1.380 RESID 39 (I): HA 3.775 3.775 3.715 0.060 RESID 39 (I): CA 63.012 63.012 63.103 -0.091 RESID 39 (I): CB 38.437 38.437 38.270 0.167 RESID 39 (I): H 8.568 8.568 8.522 0.046 RESID 40 (L): N 122.044 122.044 118.487 3.557 RESID 40 (L): HA 4.018 4.018 3.818 0.200 RESID 40 (L): CA 58.200 58.200 58.134 0.066 RESID 40 (L): CB 40.699 40.699 40.883 -0.184 RESID 40 (L): H 7.993 7.993 7.960 0.033 RESID 41 (Q): N 119.421 119.421 116.887 2.534 RESID 41 (Q): HA 3.756 3.756 3.881 -0.125 RESID 41 (Q): CA 58.318 58.318 57.860 0.458 RESID 41 (Q): CB 28.104 28.104 27.900 0.204 RESID 41 (Q): H 7.555 7.555 7.794 -0.239 RESID 42 (V): N 119.806 119.806 121.783 -1.977 RESID 42 (V): HA 3.192 3.192 3.649 -0.457 RESID 42 (V): CA 67.354 67.354 66.962 0.392 RESID 42 (V): CB 31.545 31.545 31.667 -0.122 RESID 42 (V): H 7.454 7.454 8.123 -0.669 RESID 43 (V): N 118.511 118.511 119.285 -0.774 RESID 43 (V): HA 3.140 3.140 3.546 -0.406 RESID 43 (V): CA 66.968 66.968 67.115 -0.146 RESID 43 (V): CB 31.767 31.767 31.170 0.597 RESID 43 (V): H 8.396 8.396 8.471 -0.075 RESID 44 (T): N 114.155 114.155 115.672 -1.517 RESID 44 (T): HA 3.673 3.673 3.942 -0.269 RESID 44 (T): CA 67.784 67.784 67.546 0.238 RESID 44 (T): CB 68.711 68.711 68.527 0.184 RESID 44 (T): H 7.767 7.767 7.695 0.072 RESID 45 (E): N 121.134 121.134 122.311 -1.177 RESID 45 (E): HA 4.042 4.042 4.114 -0.072 RESID 45 (E): CA 60.235 60.235 59.491 0.744 RESID 45 (E): CB 28.602 28.602 29.437 -0.835 RESID 45 (E): H 7.326 7.326 7.587 -0.261 RESID 46 (L): N 120.965 120.965 120.401 0.564 RESID 46 (L): HA 3.750 3.750 3.814 -0.064 RESID 46 (L): CA 58.307 58.307 57.913 0.394 RESID 46 (L): CB 41.516 41.516 40.480 1.036 RESID 46 (L): H 8.362 8.362 7.768 0.594 RESID 47 (L): N 118.138 118.138 119.956 -1.818 RESID 47 (L): HA 4.184 4.184 4.227 -0.043 RESID 47 (L): CA 57.227 57.227 58.546 -1.319 RESID 47 (L): CB 42.117 42.117 41.752 0.365 RESID 47 (L): H 8.200 8.200 8.110 0.090 RESID 48 (Q): N 118.147 118.147 117.954 0.193 RESID 48 (Q): HA 4.196 4.196 3.978 0.218 RESID 48 (Q): CA 57.521 57.521 59.038 -1.517 RESID 48 (Q): CB 28.501 28.501 28.687 -0.186 RESID 48 (Q): H 7.643 7.643 7.721 -0.078 RESID 49 (L): N 119.709 119.709 120.920 -1.211 RESID 49 (L): HA 4.226 4.226 4.216 0.010 RESID 49 (L): CA 56.336 56.336 57.746 -1.410 RESID 49 (L): CB 42.333 42.333 41.259 1.074 RESID 49 (L): H 7.966 7.966 8.651 -0.685 RESID 50 (N): N 117.058 117.058 116.670 0.388 RESID 50 (N): HA 4.731 4.731 4.520 0.211 RESID 50 (N): CA 53.671 53.671 55.442 -1.771 RESID 50 (N): CB 39.191 39.191 38.821 0.371 RESID 50 (N): H 7.930 7.930 8.077 -0.147 RESID 51 (N): N 119.097 119.097 117.411 1.686 RESID 51 (N): HA 4.806 4.806 4.708 0.098 RESID 51 (N): CA 53.435 53.435 53.925 -0.490 RESID 51 (N): CB 39.175 39.175 39.567 -0.392 RESID 51 (N): H 8.114 8.114 8.092 0.022 N HA C CA CB H RESID 3 (L): -0.873 -0.032 ----- 0.342 -0.513 0.368 RESID 4 (G): -3.867 ----- ----- 0.416 ----- -0.003 RESID 5 (S): -3.163 0.051 ----- -0.984 0.643 -0.266 RESID 6 (S): 1.567 -0.361 ----- 1.056 -1.541 0.569 RESID 7 (E): -2.754 -0.173 ----- -0.137 -0.283 -0.392 RESID 8 (D): 1.954 0.151 ----- -1.287 0.424 -0.452 RESID 9 (Q): 2.580 0.308 ----- -1.633 0.161 0.522 RESID 10 (T): -0.672 0.025 ----- 1.642 0.186 0.533 RESID 11 (A): 0.784 -0.039 ----- 0.828 -0.126 0.710 RESID 12 (A): 0.307 0.149 ----- 0.511 -0.085 0.556 RESID 13 (L): 0.333 0.737 ----- 0.935 0.648 0.656 RESID 14 (M): 2.238 0.647 ----- -1.459 -1.260 0.626 RESID 15 (A): 0.651 -0.122 ----- 0.389 -0.085 0.387 RESID 16 (H): 0.937 0.201 ----- 0.967 0.400 0.281 RESID 17 (L): -0.446 -0.070 ----- 0.725 -0.876 0.971 RESID 18 (F): 2.463 0.043 ----- 0.608 0.936 1.133 RESID 19 (E): 2.541 -0.089 ----- 0.383 0.073 0.430 RESID 20 (M): -0.519 -0.096 ----- -0.212 1.016 -0.490 RESID 21 (G): 0.752 ----- ----- 0.023 ----- -0.036 RESID 22 (F): 3.411 0.372 ----- -3.382 -2.565 0.445 RESID 23 (C): 0.685 -0.356 ----- -2.362 2.111 -0.797 RESID 24 (D): 3.022 -0.267 ----- -1.433 -0.972 0.587 RESID 25 (R): 1.187 -0.154 ----- 1.401 1.408 -0.369 RESID 26 (Q): -1.974 -0.120 ----- 0.934 0.310 -0.303 RESID 27 (L): 1.949 -0.003 ----- -0.028 0.149 0.207 RESID 28 (N): 0.347 -0.241 ----- -0.056 0.436 0.456 RESID 29 (L): -2.203 -0.154 ----- 0.465 0.725 0.615 RESID 30 (R): -0.525 -0.129 ----- 1.320 0.738 -0.076 RESID 31 (L): -0.896 -0.065 ----- 0.466 1.378 0.112 RESID 32 (L): 0.897 -0.340 ----- 0.105 -0.268 0.964 RESID 33 (K): 0.858 -0.532 ----- 1.010 0.400 -0.083 RESID 34 (K): 3.263 -0.259 ----- 1.064 0.991 0.553 RESID 35 (H): -0.655 0.151 ----- -0.105 0.460 -0.331 RESID 36 (N): 1.822 -0.201 ----- 1.070 0.615 -0.136 RESID 37 (Y): -5.457 0.138 ----- 1.348 -2.288 0.386 RESID 38 (N): -2.738 -0.185 ----- 1.219 0.018 -0.756 RESID 39 (I): 1.380 0.060 ----- -0.091 0.167 0.046 RESID 40 (L): 3.557 0.200 ----- 0.066 -0.184 0.033 RESID 41 (Q): 2.534 -0.125 ----- 0.458 0.204 -0.239 RESID 42 (V): -1.977 -0.457 ----- 0.392 -0.122 -0.669 RESID 43 (V): -0.774 -0.406 ----- -0.146 0.597 -0.075 RESID 44 (T): -1.517 -0.269 ----- 0.238 0.184 0.072 RESID 45 (E): -1.177 -0.072 ----- 0.744 -0.835 -0.261 RESID 46 (L): 0.564 -0.064 ----- 0.394 1.036 0.594 RESID 47 (L): -1.818 -0.043 ----- -1.319 0.365 0.090 RESID 48 (Q): 0.193 0.218 ----- -1.517 -0.186 -0.078 RESID 49 (L): -1.211 0.010 ----- -1.410 1.074 -0.685 RESID 50 (N): 0.388 0.211 ----- -1.771 0.371 -0.147 RESID 51 (N): 1.686 0.098 ----- -0.490 -0.392 0.022 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 49 Average Difference: -0.197 +/- 2.002 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 52 Average Difference: 0.022 +/- 0.254 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: 1.073 ppm Count: 50 Average Difference: -0.051 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 48 Average Difference: -0.097 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 49 Average Difference: -0.128 +/- 0.473 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.451 0.278 RESID 2 (P): CA 63.151 63.151 63.493 -0.342 RESID 2 (P): CB 32.357 32.357 32.325 0.031 RESID 3 (L): N 122.408 122.408 120.890 1.518 RESID 3 (L): HA 4.356 4.356 4.454 -0.098 RESID 3 (L): CA 55.432 55.432 55.510 -0.078 RESID 3 (L): CB 42.314 42.314 42.836 -0.522 RESID 3 (L): H 8.542 8.542 7.530 1.012 RESID 4 (G): N 109.946 109.946 113.181 -3.235 RESID 4 (G): CA 45.294 45.294 44.575 0.719 RESID 4 (G): H 8.406 8.406 8.145 0.261 RESID 5 (S): N 115.532 115.532 115.111 0.421 RESID 5 (S): HA 4.501 4.501 4.700 -0.199 RESID 5 (S): CA 58.036 58.036 57.543 0.493 RESID 5 (S): CB 64.169 64.169 65.046 -0.877 RESID 5 (S): H 8.216 8.216 8.211 0.005 RESID 6 (S): N 117.955 117.955 116.210 1.745 RESID 6 (S): HA 4.420 4.420 4.725 -0.305 RESID 6 (S): CA 58.902 58.902 58.005 0.897 RESID 6 (S): CB 63.798 63.798 64.428 -0.630 RESID 6 (S): H 8.460 8.460 8.346 0.114 RESID 7 (E): N 122.747 122.747 126.220 -3.473 RESID 7 (E): HA 4.025 4.025 4.130 -0.105 RESID 7 (E): CA 58.068 58.068 58.698 -0.630 RESID 7 (E): CB 29.753 29.753 29.871 -0.118 RESID 7 (E): H 8.550 8.550 9.004 -0.454 RESID 8 (D): N 120.868 120.868 119.339 1.529 RESID 8 (D): HA 4.495 4.495 4.313 0.182 RESID 8 (D): CA 55.590 55.590 57.041 -1.451 RESID 8 (D): CB 40.662 40.662 40.402 0.260 RESID 8 (D): H 8.293 8.293 7.758 0.535 RESID 9 (Q): N 121.706 121.706 118.623 3.083 RESID 9 (Q): HA 4.335 4.335 4.136 0.199 RESID 9 (Q): CA 57.493 57.493 58.780 -1.287 RESID 9 (Q): CB 28.739 28.739 28.367 0.372 RESID 9 (Q): H 8.290 8.290 7.939 0.351 RESID 10 (T): N 115.700 115.700 116.466 -0.766 RESID 10 (T): HA 3.802 3.802 3.714 0.088 RESID 10 (T): CA 67.728 67.728 66.245 1.483 RESID 10 (T): CB 68.615 68.615 68.205 0.410 RESID 10 (T): H 8.193 8.193 7.570 0.623 RESID 11 (A): N 123.074 123.074 122.307 0.767 RESID 11 (A): HA 4.029 4.029 4.058 -0.029 RESID 11 (A): CA 55.685 55.685 54.856 0.829 RESID 11 (A): CB 17.965 17.965 18.093 -0.128 RESID 11 (A): H 8.242 8.242 7.537 0.705 RESID 12 (A): N 121.630 121.630 121.090 0.540 RESID 12 (A): HA 4.174 4.174 4.063 0.111 RESID 12 (A): CA 54.962 54.962 54.347 0.615 RESID 12 (A): CB 18.209 18.209 18.389 -0.180 RESID 12 (A): H 7.994 7.994 7.518 0.476 RESID 13 (L): N 118.959 118.959 118.781 0.178 RESID 13 (L): HA 4.180 4.180 3.366 0.814 RESID 13 (L): CA 58.084 58.084 57.037 1.047 RESID 13 (L): CB 42.138 42.138 41.475 0.663 RESID 13 (L): H 8.084 8.084 7.508 0.576 RESID 14 (M): N 118.344 118.344 116.625 1.719 RESID 14 (M): HA 4.251 4.251 3.564 0.687 RESID 14 (M): CA 57.168 57.168 58.693 -1.525 RESID 14 (M): CB 30.824 30.824 32.089 -1.265 RESID 14 (M): H 8.735 8.735 8.290 0.445 RESID 15 (A): N 121.078 121.078 120.084 0.994 RESID 15 (A): HA 4.132 4.132 4.234 -0.102 RESID 15 (A): CA 55.284 55.284 54.883 0.401 RESID 15 (A): CB 17.851 17.851 17.970 -0.119 RESID 15 (A): H 7.934 7.934 7.649 0.285 RESID 16 (H): N 117.529 117.529 116.813 0.716 RESID 16 (H): HA 4.540 4.540 4.318 0.222 RESID 16 (H): CA 58.801 58.801 57.773 1.028 RESID 16 (H): CB 29.589 29.589 29.131 0.458 RESID 16 (H): H 7.779 7.779 7.449 0.330 RESID 17 (L): N 118.416 118.416 118.726 -0.310 RESID 17 (L): HA 4.193 4.193 4.240 -0.047 RESID 17 (L): CA 58.663 58.663 57.938 0.725 RESID 17 (L): CB 41.036 41.036 41.880 -0.845 RESID 17 (L): H 8.108 8.108 7.110 0.998 RESID 18 (F): N 120.735 120.735 118.346 2.389 RESID 18 (F): HA 4.238 4.238 4.177 0.061 RESID 18 (F): CA 60.141 60.141 59.383 0.758 RESID 18 (F): CB 38.486 38.486 37.470 1.016 RESID 18 (F): H 8.671 8.671 7.518 1.153 RESID 19 (E): N 120.792 120.792 118.299 2.493 RESID 19 (E): HA 4.048 4.048 4.130 -0.082 RESID 19 (E): CA 58.995 58.995 58.621 0.374 RESID 19 (E): CB 29.401 29.401 29.280 0.121 RESID 19 (E): H 8.274 8.274 7.814 0.460 RESID 20 (M): N 116.057 116.057 116.415 -0.358 RESID 20 (M): HA 4.171 4.171 4.285 -0.114 RESID 20 (M): CA 56.651 56.651 56.842 -0.191 RESID 20 (M): CB 34.798 34.798 33.693 1.105 RESID 20 (M): H 7.428 7.428 8.065 -0.637 RESID 21 (G): N 104.987 104.987 104.199 0.788 RESID 21 (G): CA 44.857 44.857 44.854 0.003 RESID 21 (G): H 7.655 7.655 7.645 0.010 RESID 22 (F): N 123.944 123.944 120.354 3.590 RESID 22 (F): HA 4.841 4.841 4.427 0.414 RESID 22 (F): CA 56.627 56.627 60.193 -3.566 RESID 22 (F): CB 37.409 37.409 39.995 -2.586 RESID 22 (F): H 7.893 7.893 7.574 0.319 RESID 23 (C): N 119.030 119.030 117.475 1.555 RESID 23 (C): HA 3.883 3.883 4.212 -0.329 RESID 23 (C): CA 57.848 57.848 59.583 -1.735 RESID 23 (C): CB 28.368 28.368 25.915 2.453 RESID 23 (C): H 7.872 7.872 8.697 -0.825 RESID 24 (D): N 123.683 123.683 119.773 3.910 RESID 24 (D): HA 4.732 4.732 4.992 -0.260 RESID 24 (D): CA 52.560 52.560 53.799 -1.239 RESID 24 (D): CB 40.308 40.308 41.688 -1.380 RESID 24 (D): H 9.239 9.239 8.569 0.670 RESID 25 (R): N 124.745 124.745 123.627 1.118 RESID 25 (R): HA 4.000 4.000 4.213 -0.213 RESID 25 (R): CA 60.689 60.689 58.852 1.837 RESID 25 (R): CB 31.249 31.249 29.663 1.586 RESID 25 (R): H 8.311 8.311 8.673 -0.362 RESID 26 (Q): N 115.947 115.947 118.147 -2.200 RESID 26 (Q): HA 4.032 4.032 4.132 -0.100 RESID 26 (Q): CA 59.164 59.164 58.765 0.399 RESID 26 (Q): CB 28.241 28.241 28.178 0.063 RESID 26 (Q): H 8.305 8.305 8.484 -0.179 RESID 27 (L): N 124.102 124.102 120.813 3.289 RESID 27 (L): HA 4.020 4.020 3.983 0.037 RESID 27 (L): CA 57.684 57.684 58.246 -0.562 RESID 27 (L): CB 41.635 41.635 41.427 0.208 RESID 27 (L): H 7.650 7.650 7.633 0.017 RESID 28 (N): N 117.933 117.933 117.249 0.684 RESID 28 (N): HA 4.051 4.051 4.301 -0.250 RESID 28 (N): CA 55.899 55.899 55.904 -0.005 RESID 28 (N): CB 38.283 38.283 37.820 0.463 RESID 28 (N): H 8.593 8.593 8.165 0.428 RESID 29 (L): N 119.088 119.088 121.473 -2.385 RESID 29 (L): HA 4.029 4.029 4.176 -0.147 RESID 29 (L): CA 58.227 58.227 57.820 0.407 RESID 29 (L): CB 42.176 42.176 41.463 0.713 RESID 29 (L): H 8.255 8.255 7.541 0.714 RESID 30 (R): N 119.126 119.126 119.649 -0.523 RESID 30 (R): HA 3.975 3.975 4.122 -0.147 RESID 30 (R): CA 59.874 59.874 58.580 1.294 RESID 30 (R): CB 30.139 30.139 29.427 0.712 RESID 30 (R): H 7.658 7.658 7.931 -0.273 RESID 31 (L): N 119.791 119.791 120.737 -0.946 RESID 31 (L): HA 4.050 4.050 4.199 -0.149 RESID 31 (L): CA 57.591 57.591 57.236 0.355 RESID 31 (L): CB 42.692 42.692 41.373 1.319 RESID 31 (L): H 8.557 8.557 8.526 0.031 RESID 32 (L): N 121.080 121.080 120.159 0.921 RESID 32 (L): HA 3.473 3.473 3.843 -0.370 RESID 32 (L): CA 58.569 58.569 58.525 0.044 RESID 32 (L): CB 41.220 41.220 41.547 -0.327 RESID 32 (L): H 8.822 8.822 7.981 0.841 RESID 33 (K): N 116.581 116.581 117.230 -0.649 RESID 33 (K): HA 3.623 3.623 4.171 -0.548 RESID 33 (K): CA 59.669 59.669 58.876 0.793 RESID 33 (K): CB 32.299 32.299 32.081 0.218 RESID 33 (K): H 7.510 7.510 7.678 -0.168 RESID 34 (K): N 121.781 121.781 118.512 3.269 RESID 34 (K): HA 3.798 3.798 4.073 -0.275 RESID 34 (K): CA 59.309 59.309 58.272 1.037 RESID 34 (K): CB 33.521 33.521 32.477 1.044 RESID 34 (K): H 7.915 7.915 7.266 0.649 RESID 35 (H): N 113.017 113.017 114.726 -1.709 RESID 35 (H): HA 4.778 4.778 4.656 0.122 RESID 35 (H): CA 55.537 55.537 56.589 -1.052 RESID 35 (H): CB 30.222 30.222 30.150 0.072 RESID 35 (H): H 7.662 7.662 8.066 -0.404 RESID 36 (N): N 119.419 119.419 116.134 3.285 RESID 36 (N): HA 4.255 4.255 4.440 -0.185 RESID 36 (N): CA 55.064 55.064 54.061 1.003 RESID 36 (N): CB 37.203 37.203 36.148 1.056 RESID 36 (N): H 7.781 7.781 7.927 -0.146 RESID 37 (Y): N 107.213 107.213 112.316 -5.103 RESID 37 (Y): HA 4.209 4.209 4.077 0.132 RESID 37 (Y): CA 60.808 60.808 59.574 1.234 RESID 37 (Y): CB 33.954 33.954 35.994 -2.040 RESID 37 (Y): H 9.103 9.103 8.845 0.258 RESID 38 (N): N 116.482 116.482 118.513 -2.031 RESID 38 (N): HA 4.815 4.815 4.977 -0.162 RESID 38 (N): CA 52.678 52.678 51.510 1.168 RESID 38 (N): CB 38.481 38.481 38.903 -0.422 RESID 38 (N): H 7.249 7.249 7.996 -0.747 RESID 39 (I): N 126.777 126.777 124.978 1.799 RESID 39 (I): HA 3.775 3.775 3.656 0.119 RESID 39 (I): CA 63.012 63.012 63.411 -0.399 RESID 39 (I): CB 38.437 38.437 38.242 0.195 RESID 39 (I): H 8.568 8.568 8.467 0.101 RESID 40 (L): N 122.044 122.044 117.382 4.662 RESID 40 (L): HA 4.018 4.018 3.840 0.178 RESID 40 (L): CA 58.200 58.200 58.134 0.066 RESID 40 (L): CB 40.699 40.699 41.108 -0.409 RESID 40 (L): H 7.993 7.993 7.983 0.010 RESID 41 (Q): N 119.421 119.421 117.094 2.327 RESID 41 (Q): HA 3.756 3.756 3.894 -0.138 RESID 41 (Q): CA 58.318 58.318 58.078 0.240 RESID 41 (Q): CB 28.104 28.104 28.153 -0.049 RESID 41 (Q): H 7.555 7.555 7.498 0.057 RESID 42 (V): N 119.806 119.806 121.452 -1.646 RESID 42 (V): HA 3.192 3.192 3.629 -0.437 RESID 42 (V): CA 67.354 67.354 65.342 2.012 RESID 42 (V): CB 31.545 31.545 30.932 0.613 RESID 42 (V): H 7.454 7.454 8.198 -0.744 RESID 43 (V): N 118.511 118.511 118.458 0.053 RESID 43 (V): HA 3.140 3.140 3.584 -0.444 RESID 43 (V): CA 66.968 66.968 66.935 0.033 RESID 43 (V): CB 31.767 31.767 31.064 0.703 RESID 43 (V): H 8.396 8.396 8.474 -0.078 RESID 44 (T): N 114.155 114.155 115.646 -1.491 RESID 44 (T): HA 3.673 3.673 3.953 -0.280 RESID 44 (T): CA 67.784 67.784 67.679 0.105 RESID 44 (T): CB 68.711 68.711 68.483 0.228 RESID 44 (T): H 7.767 7.767 7.560 0.207 RESID 45 (E): N 121.134 121.134 122.473 -1.339 RESID 45 (E): HA 4.042 4.042 4.113 -0.071 RESID 45 (E): CA 60.235 60.235 59.524 0.711 RESID 45 (E): CB 28.602 28.602 29.664 -1.062 RESID 45 (E): H 7.326 7.326 7.597 -0.271 RESID 46 (L): N 120.965 120.965 120.283 0.682 RESID 46 (L): HA 3.750 3.750 3.795 -0.045 RESID 46 (L): CA 58.307 58.307 57.775 0.532 RESID 46 (L): CB 41.516 41.516 40.766 0.750 RESID 46 (L): H 8.362 8.362 7.762 0.600 RESID 47 (L): N 118.138 118.138 119.381 -1.243 RESID 47 (L): HA 4.184 4.184 4.112 0.072 RESID 47 (L): CA 57.227 57.227 58.498 -1.271 RESID 47 (L): CB 42.117 42.117 41.392 0.725 RESID 47 (L): H 8.200 8.200 7.810 0.390 RESID 48 (Q): N 118.147 118.147 118.139 0.008 RESID 48 (Q): HA 4.196 4.196 3.977 0.219 RESID 48 (Q): CA 57.521 57.521 59.008 -1.487 RESID 48 (Q): CB 28.501 28.501 28.735 -0.234 RESID 48 (Q): H 7.643 7.643 7.704 -0.061 RESID 49 (L): N 119.709 119.709 120.450 -0.741 RESID 49 (L): HA 4.226 4.226 4.035 0.191 RESID 49 (L): CA 56.336 56.336 57.648 -1.312 RESID 49 (L): CB 42.333 42.333 41.846 0.487 RESID 49 (L): H 7.966 7.966 8.371 -0.405 RESID 50 (N): N 117.058 117.058 115.385 1.673 RESID 50 (N): HA 4.731 4.731 4.497 0.234 RESID 50 (N): CA 53.671 53.671 55.465 -1.794 RESID 50 (N): CB 39.191 39.191 38.805 0.386 RESID 50 (N): H 7.930 7.930 8.195 -0.265 RESID 51 (N): N 119.097 119.097 117.618 1.479 RESID 51 (N): HA 4.806 4.806 4.584 0.222 RESID 51 (N): CA 53.435 53.435 55.197 -1.762 RESID 51 (N): CB 39.175 39.175 39.289 -0.114 RESID 51 (N): H 8.114 8.114 7.924 0.190 N HA C CA CB H RESID 3 (L): 1.518 -0.098 ----- -0.078 -0.522 1.012 RESID 4 (G): -3.235 ----- ----- 0.719 ----- 0.261 RESID 5 (S): 0.421 -0.199 ----- 0.493 -0.877 0.005 RESID 6 (S): 1.745 -0.305 ----- 0.897 -0.630 0.114 RESID 7 (E): -3.473 -0.105 ----- -0.630 -0.118 -0.454 RESID 8 (D): 1.529 0.182 ----- -1.451 0.260 0.535 RESID 9 (Q): 3.083 0.199 ----- -1.287 0.372 0.351 RESID 10 (T): -0.766 0.088 ----- 1.483 0.410 0.623 RESID 11 (A): 0.767 -0.029 ----- 0.829 -0.128 0.705 RESID 12 (A): 0.540 0.111 ----- 0.615 -0.180 0.476 RESID 13 (L): 0.178 0.814 ----- 1.047 0.663 0.576 RESID 14 (M): 1.719 0.687 ----- -1.525 -1.265 0.445 RESID 15 (A): 0.994 -0.102 ----- 0.401 -0.119 0.285 RESID 16 (H): 0.716 0.222 ----- 1.028 0.458 0.330 RESID 17 (L): -0.310 -0.047 ----- 0.725 -0.845 0.998 RESID 18 (F): 2.389 0.061 ----- 0.758 1.016 1.153 RESID 19 (E): 2.493 -0.082 ----- 0.374 0.121 0.460 RESID 20 (M): -0.358 -0.114 ----- -0.191 1.105 -0.637 RESID 21 (G): 0.788 ----- ----- 0.003 ----- 0.010 RESID 22 (F): 3.590 0.414 ----- -3.566 -2.586 0.319 RESID 23 (C): 1.555 -0.329 ----- -1.735 2.453 -0.825 RESID 24 (D): 3.910 -0.260 ----- -1.239 -1.380 0.670 RESID 25 (R): 1.118 -0.213 ----- 1.837 1.586 -0.362 RESID 26 (Q): -2.200 -0.100 ----- 0.399 0.063 -0.179 RESID 27 (L): 3.289 0.037 ----- -0.562 0.208 0.017 RESID 28 (N): 0.684 -0.250 ----- -0.005 0.463 0.428 RESID 29 (L): -2.385 -0.147 ----- 0.407 0.713 0.714 RESID 30 (R): -0.523 -0.147 ----- 1.294 0.712 -0.273 RESID 31 (L): -0.946 -0.149 ----- 0.355 1.319 0.031 RESID 32 (L): 0.921 -0.370 ----- 0.044 -0.327 0.841 RESID 33 (K): -0.649 -0.548 ----- 0.793 0.218 -0.168 RESID 34 (K): 3.269 -0.275 ----- 1.037 1.044 0.649 RESID 35 (H): -1.709 0.122 ----- -1.052 0.072 -0.404 RESID 36 (N): 3.285 -0.185 ----- 1.003 1.056 -0.146 RESID 37 (Y): -5.103 0.132 ----- 1.234 -2.040 0.258 RESID 38 (N): -2.031 -0.162 ----- 1.168 -0.422 -0.747 RESID 39 (I): 1.799 0.119 ----- -0.399 0.195 0.101 RESID 40 (L): 4.662 0.178 ----- 0.066 -0.409 0.010 RESID 41 (Q): 2.327 -0.138 ----- 0.240 -0.049 0.057 RESID 42 (V): -1.646 -0.437 ----- 2.012 0.613 -0.744 RESID 43 (V): 0.053 -0.444 ----- 0.033 0.703 -0.078 RESID 44 (T): -1.491 -0.280 ----- 0.105 0.228 0.207 RESID 45 (E): -1.339 -0.071 ----- 0.711 -1.062 -0.271 RESID 46 (L): 0.682 -0.045 ----- 0.532 0.750 0.600 RESID 47 (L): -1.243 0.072 ----- -1.271 0.725 0.390 RESID 48 (Q): 0.008 0.219 ----- -1.487 -0.234 -0.061 RESID 49 (L): -0.741 0.191 ----- -1.312 0.487 -0.405 RESID 50 (N): 1.673 0.234 ----- -1.794 0.386 -0.265 RESID 51 (N): 1.479 0.222 ----- -1.762 -0.114 0.190 DATA CS_STAT_INFO N RMS: 2.090 ppm Count: 49 Average Difference: -0.470 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 52 Average Difference: 0.013 +/- 0.268 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: 1.111 ppm Count: 50 Average Difference: -0.019 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 48 Average Difference: -0.107 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 49 Average Difference: -0.159 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.486 0.243 RESID 2 (P): CA 63.151 63.151 63.398 -0.247 RESID 2 (P): CB 32.357 32.357 32.283 0.074 RESID 3 (L): N 122.408 122.408 117.888 4.520 RESID 3 (L): HA 4.356 4.356 4.840 -0.484 RESID 3 (L): CA 55.432 55.432 56.603 -1.171 RESID 3 (L): CB 42.314 42.314 43.211 -0.897 RESID 3 (L): H 8.542 8.542 8.014 0.528 RESID 4 (G): N 109.946 109.946 107.655 2.291 RESID 4 (G): CA 45.294 45.294 45.038 0.256 RESID 4 (G): H 8.406 8.406 7.998 0.408 RESID 5 (S): N 115.532 115.532 116.664 -1.132 RESID 5 (S): HA 4.501 4.501 4.726 -0.225 RESID 5 (S): CA 58.036 58.036 57.618 0.418 RESID 5 (S): CB 64.169 64.169 64.468 -0.299 RESID 5 (S): H 8.216 8.216 8.205 0.011 RESID 6 (S): N 117.955 117.955 119.935 -1.980 RESID 6 (S): HA 4.420 4.420 4.746 -0.326 RESID 6 (S): CA 58.902 58.902 57.368 1.534 RESID 6 (S): CB 63.798 63.798 65.830 -2.032 RESID 6 (S): H 8.460 8.460 8.485 -0.025 RESID 7 (E): N 122.747 122.747 124.311 -1.564 RESID 7 (E): HA 4.025 4.025 4.044 -0.019 RESID 7 (E): CA 58.068 58.068 58.829 -0.761 RESID 7 (E): CB 29.753 29.753 29.645 0.108 RESID 7 (E): H 8.550 8.550 9.078 -0.528 RESID 8 (D): N 120.868 120.868 118.531 2.337 RESID 8 (D): HA 4.495 4.495 4.368 0.127 RESID 8 (D): CA 55.590 55.590 56.544 -0.954 RESID 8 (D): CB 40.662 40.662 40.546 0.116 RESID 8 (D): H 8.293 8.293 8.519 -0.226 RESID 9 (Q): N 121.706 121.706 118.381 3.325 RESID 9 (Q): HA 4.335 4.335 4.044 0.291 RESID 9 (Q): CA 57.493 57.493 59.267 -1.774 RESID 9 (Q): CB 28.739 28.739 28.669 0.070 RESID 9 (Q): H 8.290 8.290 7.704 0.586 RESID 10 (T): N 115.700 115.700 116.683 -0.983 RESID 10 (T): HA 3.802 3.802 3.769 0.033 RESID 10 (T): CA 67.728 67.728 66.087 1.641 RESID 10 (T): CB 68.615 68.615 68.436 0.179 RESID 10 (T): H 8.193 8.193 7.629 0.564 RESID 11 (A): N 123.074 123.074 122.376 0.698 RESID 11 (A): HA 4.029 4.029 4.019 0.010 RESID 11 (A): CA 55.685 55.685 54.967 0.718 RESID 11 (A): CB 17.965 17.965 18.098 -0.133 RESID 11 (A): H 8.242 8.242 7.590 0.652 RESID 12 (A): N 121.630 121.630 120.754 0.876 RESID 12 (A): HA 4.174 4.174 4.054 0.120 RESID 12 (A): CA 54.962 54.962 54.343 0.619 RESID 12 (A): CB 18.209 18.209 18.355 -0.146 RESID 12 (A): H 7.994 7.994 7.447 0.547 RESID 13 (L): N 118.959 118.959 118.757 0.202 RESID 13 (L): HA 4.180 4.180 3.516 0.664 RESID 13 (L): CA 58.084 58.084 57.069 1.015 RESID 13 (L): CB 42.138 42.138 41.530 0.608 RESID 13 (L): H 8.084 8.084 7.297 0.787 RESID 14 (M): N 118.344 118.344 115.984 2.360 RESID 14 (M): HA 4.251 4.251 3.618 0.633 RESID 14 (M): CA 57.168 57.168 57.899 -0.731 RESID 14 (M): CB 30.824 30.824 31.506 -0.682 RESID 14 (M): H 8.735 8.735 8.309 0.426 RESID 15 (A): N 121.078 121.078 120.475 0.603 RESID 15 (A): HA 4.132 4.132 4.211 -0.079 RESID 15 (A): CA 55.284 55.284 54.984 0.300 RESID 15 (A): CB 17.851 17.851 17.998 -0.147 RESID 15 (A): H 7.934 7.934 7.682 0.252 RESID 16 (H): N 117.529 117.529 116.424 1.105 RESID 16 (H): HA 4.540 4.540 4.464 0.076 RESID 16 (H): CA 58.801 58.801 57.887 0.914 RESID 16 (H): CB 29.589 29.589 29.201 0.388 RESID 16 (H): H 7.779 7.779 7.403 0.376 RESID 17 (L): N 118.416 118.416 118.791 -0.375 RESID 17 (L): HA 4.193 4.193 4.245 -0.052 RESID 17 (L): CA 58.663 58.663 57.901 0.762 RESID 17 (L): CB 41.036 41.036 41.946 -0.910 RESID 17 (L): H 8.108 8.108 7.190 0.918 RESID 18 (F): N 120.735 120.735 118.478 2.257 RESID 18 (F): HA 4.238 4.238 4.162 0.076 RESID 18 (F): CA 60.141 60.141 59.570 0.571 RESID 18 (F): CB 38.486 38.486 37.497 0.989 RESID 18 (F): H 8.671 8.671 7.727 0.944 RESID 19 (E): N 120.792 120.792 118.330 2.462 RESID 19 (E): HA 4.048 4.048 4.095 -0.047 RESID 19 (E): CA 58.995 58.995 58.660 0.335 RESID 19 (E): CB 29.401 29.401 29.481 -0.080 RESID 19 (E): H 8.274 8.274 7.778 0.496 RESID 20 (M): N 116.057 116.057 116.494 -0.437 RESID 20 (M): HA 4.171 4.171 4.311 -0.140 RESID 20 (M): CA 56.651 56.651 55.879 0.772 RESID 20 (M): CB 34.798 34.798 33.302 1.496 RESID 20 (M): H 7.428 7.428 8.013 -0.585 RESID 21 (G): N 104.987 104.987 104.394 0.593 RESID 21 (G): CA 44.857 44.857 44.865 -0.008 RESID 21 (G): H 7.655 7.655 7.727 -0.072 RESID 22 (F): N 123.944 123.944 120.447 3.497 RESID 22 (F): HA 4.841 4.841 4.477 0.364 RESID 22 (F): CA 56.627 56.627 59.932 -3.305 RESID 22 (F): CB 37.409 37.409 39.997 -2.588 RESID 22 (F): H 7.893 7.893 7.433 0.460 RESID 23 (C): N 119.030 119.030 117.788 1.242 RESID 23 (C): HA 3.883 3.883 4.185 -0.302 RESID 23 (C): CA 57.848 57.848 59.904 -2.056 RESID 23 (C): CB 28.368 28.368 26.316 2.052 RESID 23 (C): H 7.872 7.872 8.741 -0.869 RESID 24 (D): N 123.683 123.683 121.189 2.494 RESID 24 (D): HA 4.732 4.732 4.954 -0.222 RESID 24 (D): CA 52.560 52.560 53.925 -1.365 RESID 24 (D): CB 40.308 40.308 41.660 -1.351 RESID 24 (D): H 9.239 9.239 8.596 0.643 RESID 25 (R): N 124.745 124.745 122.555 2.190 RESID 25 (R): HA 4.000 4.000 4.250 -0.250 RESID 25 (R): CA 60.689 60.689 59.317 1.372 RESID 25 (R): CB 31.249 31.249 29.723 1.526 RESID 25 (R): H 8.311 8.311 8.705 -0.394 RESID 26 (Q): N 115.947 115.947 119.494 -3.547 RESID 26 (Q): HA 4.032 4.032 4.146 -0.114 RESID 26 (Q): CA 59.164 59.164 58.564 0.600 RESID 26 (Q): CB 28.241 28.241 27.916 0.325 RESID 26 (Q): H 8.305 8.305 8.217 0.088 RESID 27 (L): N 124.102 124.102 121.458 2.644 RESID 27 (L): HA 4.020 4.020 3.951 0.069 RESID 27 (L): CA 57.684 57.684 58.128 -0.444 RESID 27 (L): CB 41.635 41.635 41.271 0.364 RESID 27 (L): H 7.650 7.650 7.617 0.033 RESID 28 (N): N 117.933 117.933 116.697 1.236 RESID 28 (N): HA 4.051 4.051 4.288 -0.237 RESID 28 (N): CA 55.899 55.899 55.983 -0.084 RESID 28 (N): CB 38.283 38.283 37.991 0.292 RESID 28 (N): H 8.593 8.593 8.060 0.533 RESID 29 (L): N 119.088 119.088 121.805 -2.717 RESID 29 (L): HA 4.029 4.029 4.172 -0.143 RESID 29 (L): CA 58.227 58.227 57.767 0.460 RESID 29 (L): CB 42.176 42.176 41.460 0.716 RESID 29 (L): H 8.255 8.255 7.477 0.778 RESID 30 (R): N 119.126 119.126 119.604 -0.478 RESID 30 (R): HA 3.975 3.975 4.112 -0.137 RESID 30 (R): CA 59.874 59.874 58.547 1.327 RESID 30 (R): CB 30.139 30.139 29.442 0.697 RESID 30 (R): H 7.658 7.658 8.047 -0.389 RESID 31 (L): N 119.791 119.791 120.762 -0.971 RESID 31 (L): HA 4.050 4.050 4.114 -0.064 RESID 31 (L): CA 57.591 57.591 57.028 0.563 RESID 31 (L): CB 42.692 42.692 41.334 1.358 RESID 31 (L): H 8.557 8.557 8.468 0.089 RESID 32 (L): N 121.080 121.080 120.107 0.973 RESID 32 (L): HA 3.473 3.473 3.819 -0.346 RESID 32 (L): CA 58.569 58.569 58.496 0.073 RESID 32 (L): CB 41.220 41.220 41.506 -0.286 RESID 32 (L): H 8.822 8.822 8.007 0.815 RESID 33 (K): N 116.581 116.581 116.543 0.038 RESID 33 (K): HA 3.623 3.623 4.162 -0.539 RESID 33 (K): CA 59.669 59.669 58.753 0.916 RESID 33 (K): CB 32.299 32.299 31.884 0.415 RESID 33 (K): H 7.510 7.510 7.640 -0.130 RESID 34 (K): N 121.781 121.781 118.414 3.367 RESID 34 (K): HA 3.798 3.798 4.070 -0.272 RESID 34 (K): CA 59.309 59.309 58.233 1.076 RESID 34 (K): CB 33.521 33.521 32.443 1.078 RESID 34 (K): H 7.915 7.915 7.426 0.489 RESID 35 (H): N 113.017 113.017 114.399 -1.382 RESID 35 (H): HA 4.778 4.778 4.701 0.077 RESID 35 (H): CA 55.537 55.537 56.031 -0.494 RESID 35 (H): CB 30.222 30.222 30.746 -0.524 RESID 35 (H): H 7.662 7.662 8.114 -0.452 RESID 36 (N): N 119.419 119.419 116.383 3.036 RESID 36 (N): HA 4.255 4.255 4.434 -0.179 RESID 36 (N): CA 55.064 55.064 54.262 0.802 RESID 36 (N): CB 37.203 37.203 35.859 1.344 RESID 36 (N): H 7.781 7.781 7.971 -0.190 RESID 37 (Y): N 107.213 107.213 113.224 -6.011 RESID 37 (Y): HA 4.209 4.209 4.062 0.147 RESID 37 (Y): CA 60.808 60.808 59.725 1.083 RESID 37 (Y): CB 33.954 33.954 36.023 -2.069 RESID 37 (Y): H 9.103 9.103 8.886 0.217 RESID 38 (N): N 116.482 116.482 118.528 -2.046 RESID 38 (N): HA 4.815 4.815 5.000 -0.185 RESID 38 (N): CA 52.678 52.678 51.609 1.069 RESID 38 (N): CB 38.481 38.481 39.042 -0.561 RESID 38 (N): H 7.249 7.249 7.992 -0.743 RESID 39 (I): N 126.777 126.777 125.314 1.463 RESID 39 (I): HA 3.775 3.775 3.684 0.091 RESID 39 (I): CA 63.012 63.012 63.405 -0.393 RESID 39 (I): CB 38.437 38.437 38.280 0.157 RESID 39 (I): H 8.568 8.568 8.545 0.023 RESID 40 (L): N 122.044 122.044 117.690 4.354 RESID 40 (L): HA 4.018 4.018 3.868 0.150 RESID 40 (L): CA 58.200 58.200 58.185 0.015 RESID 40 (L): CB 40.699 40.699 41.032 -0.334 RESID 40 (L): H 7.993 7.993 7.975 0.018 RESID 41 (Q): N 119.421 119.421 116.111 3.310 RESID 41 (Q): HA 3.756 3.756 3.868 -0.112 RESID 41 (Q): CA 58.318 58.318 57.725 0.593 RESID 41 (Q): CB 28.104 28.104 27.641 0.463 RESID 41 (Q): H 7.555 7.555 7.524 0.031 RESID 42 (V): N 119.806 119.806 121.188 -1.382 RESID 42 (V): HA 3.192 3.192 3.693 -0.501 RESID 42 (V): CA 67.354 67.354 66.583 0.771 RESID 42 (V): CB 31.545 31.545 31.471 0.073 RESID 42 (V): H 7.454 7.454 8.210 -0.756 RESID 43 (V): N 118.511 118.511 119.150 -0.639 RESID 43 (V): HA 3.140 3.140 3.643 -0.503 RESID 43 (V): CA 66.968 66.968 66.809 0.159 RESID 43 (V): CB 31.767 31.767 30.670 1.097 RESID 43 (V): H 8.396 8.396 8.646 -0.250 RESID 44 (T): N 114.155 114.155 115.333 -1.178 RESID 44 (T): HA 3.673 3.673 3.939 -0.267 RESID 44 (T): CA 67.784 67.784 67.066 0.718 RESID 44 (T): CB 68.711 68.711 68.239 0.472 RESID 44 (T): H 7.767 7.767 7.658 0.109 RESID 45 (E): N 121.134 121.134 122.444 -1.310 RESID 45 (E): HA 4.042 4.042 4.132 -0.090 RESID 45 (E): CA 60.235 60.235 59.495 0.741 RESID 45 (E): CB 28.602 28.602 29.302 -0.700 RESID 45 (E): H 7.326 7.326 7.599 -0.273 RESID 46 (L): N 120.965 120.965 120.529 0.436 RESID 46 (L): HA 3.750 3.750 3.796 -0.046 RESID 46 (L): CA 58.307 58.307 57.968 0.339 RESID 46 (L): CB 41.516 41.516 40.651 0.865 RESID 46 (L): H 8.362 8.362 7.805 0.557 RESID 47 (L): N 118.138 118.138 119.895 -1.757 RESID 47 (L): HA 4.184 4.184 4.201 -0.017 RESID 47 (L): CA 57.227 57.227 58.034 -0.807 RESID 47 (L): CB 42.117 42.117 41.628 0.489 RESID 47 (L): H 8.200 8.200 8.285 -0.085 RESID 48 (Q): N 118.147 118.147 118.097 0.050 RESID 48 (Q): HA 4.196 4.196 4.014 0.182 RESID 48 (Q): CA 57.521 57.521 58.273 -0.752 RESID 48 (Q): CB 28.501 28.501 29.088 -0.587 RESID 48 (Q): H 7.643 7.643 7.810 -0.167 RESID 49 (L): N 119.709 119.709 120.016 -0.307 RESID 49 (L): HA 4.226 4.226 4.071 0.155 RESID 49 (L): CA 56.336 56.336 56.566 -0.230 RESID 49 (L): CB 42.333 42.333 42.433 -0.100 RESID 49 (L): H 7.966 7.966 8.356 -0.390 RESID 50 (N): N 117.058 117.058 115.511 1.547 RESID 50 (N): HA 4.731 4.731 4.462 0.269 RESID 50 (N): CA 53.671 53.671 54.052 -0.381 RESID 50 (N): CB 39.191 39.191 37.210 1.981 RESID 50 (N): H 7.930 7.930 8.186 -0.256 RESID 51 (N): N 119.097 119.097 116.635 2.462 RESID 51 (N): HA 4.806 4.806 4.348 0.458 RESID 51 (N): CA 53.435 53.435 55.496 -2.061 RESID 51 (N): CB 39.175 39.175 38.679 0.495 RESID 51 (N): H 8.114 8.114 8.773 -0.659 N HA C CA CB H RESID 3 (L): 4.520 -0.484 ----- -1.171 -0.897 0.528 RESID 4 (G): 2.291 ----- ----- 0.256 ----- 0.408 RESID 5 (S): -1.132 -0.225 ----- 0.418 -0.299 0.011 RESID 6 (S): -1.980 -0.326 ----- 1.534 -2.032 -0.025 RESID 7 (E): -1.564 -0.019 ----- -0.761 0.108 -0.528 RESID 8 (D): 2.337 0.127 ----- -0.954 0.116 -0.226 RESID 9 (Q): 3.325 0.291 ----- -1.774 0.070 0.586 RESID 10 (T): -0.983 0.033 ----- 1.641 0.179 0.564 RESID 11 (A): 0.698 0.010 ----- 0.718 -0.133 0.652 RESID 12 (A): 0.876 0.120 ----- 0.619 -0.146 0.547 RESID 13 (L): 0.202 0.664 ----- 1.015 0.608 0.787 RESID 14 (M): 2.360 0.633 ----- -0.731 -0.682 0.426 RESID 15 (A): 0.603 -0.079 ----- 0.300 -0.147 0.252 RESID 16 (H): 1.105 0.076 ----- 0.914 0.388 0.376 RESID 17 (L): -0.375 -0.052 ----- 0.762 -0.910 0.918 RESID 18 (F): 2.257 0.076 ----- 0.571 0.989 0.944 RESID 19 (E): 2.462 -0.047 ----- 0.335 -0.080 0.496 RESID 20 (M): -0.437 -0.140 ----- 0.772 1.496 -0.585 RESID 21 (G): 0.593 ----- ----- -0.008 ----- -0.072 RESID 22 (F): 3.497 0.364 ----- -3.305 -2.588 0.460 RESID 23 (C): 1.242 -0.302 ----- -2.056 2.052 -0.869 RESID 24 (D): 2.494 -0.222 ----- -1.365 -1.351 0.643 RESID 25 (R): 2.190 -0.250 ----- 1.372 1.526 -0.394 RESID 26 (Q): -3.547 -0.114 ----- 0.600 0.325 0.088 RESID 27 (L): 2.644 0.069 ----- -0.444 0.364 0.033 RESID 28 (N): 1.236 -0.237 ----- -0.084 0.292 0.533 RESID 29 (L): -2.717 -0.143 ----- 0.460 0.716 0.778 RESID 30 (R): -0.478 -0.137 ----- 1.327 0.697 -0.389 RESID 31 (L): -0.971 -0.064 ----- 0.563 1.358 0.089 RESID 32 (L): 0.973 -0.346 ----- 0.073 -0.286 0.815 RESID 33 (K): 0.038 -0.539 ----- 0.916 0.415 -0.130 RESID 34 (K): 3.367 -0.272 ----- 1.076 1.078 0.489 RESID 35 (H): -1.382 0.077 ----- -0.494 -0.524 -0.452 RESID 36 (N): 3.036 -0.179 ----- 0.802 1.344 -0.190 RESID 37 (Y): -6.011 0.147 ----- 1.083 -2.069 0.217 RESID 38 (N): -2.046 -0.185 ----- 1.069 -0.561 -0.743 RESID 39 (I): 1.463 0.091 ----- -0.393 0.157 0.023 RESID 40 (L): 4.354 0.150 ----- 0.015 -0.334 0.018 RESID 41 (Q): 3.310 -0.112 ----- 0.593 0.463 0.031 RESID 42 (V): -1.382 -0.501 ----- 0.771 0.073 -0.756 RESID 43 (V): -0.639 -0.503 ----- 0.159 1.097 -0.250 RESID 44 (T): -1.178 -0.267 ----- 0.718 0.472 0.109 RESID 45 (E): -1.310 -0.090 ----- 0.741 -0.700 -0.273 RESID 46 (L): 0.436 -0.046 ----- 0.339 0.865 0.557 RESID 47 (L): -1.757 -0.017 ----- -0.807 0.489 -0.085 RESID 48 (Q): 0.050 0.182 ----- -0.752 -0.587 -0.167 RESID 49 (L): -0.307 0.155 ----- -0.230 -0.100 -0.390 RESID 50 (N): 1.547 0.269 ----- -0.381 1.981 -0.256 RESID 51 (N): 2.462 0.458 ----- -2.061 0.495 -0.659 DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 49 Average Difference: -0.567 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 52 Average Difference: 0.037 +/- 0.265 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: 1.013 ppm Count: 50 Average Difference: -0.090 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 48 Average Difference: -0.122 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 49 Average Difference: -0.101 +/- 0.480 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.456 0.273 RESID 2 (P): CA 63.151 63.151 63.121 0.030 RESID 2 (P): CB 32.357 32.357 31.210 1.147 RESID 3 (L): N 122.408 122.408 121.611 0.797 RESID 3 (L): HA 4.356 4.356 3.995 0.361 RESID 3 (L): CA 55.432 55.432 55.506 -0.074 RESID 3 (L): CB 42.314 42.314 39.873 2.441 RESID 3 (L): H 8.542 8.542 8.288 0.254 RESID 4 (G): N 109.946 109.946 106.578 3.368 RESID 4 (G): CA 45.294 45.294 44.825 0.469 RESID 4 (G): H 8.406 8.406 7.673 0.733 RESID 5 (S): N 115.532 115.532 118.238 -2.706 RESID 5 (S): HA 4.501 4.501 4.533 -0.032 RESID 5 (S): CA 58.036 58.036 58.261 -0.225 RESID 5 (S): CB 64.169 64.169 63.953 0.216 RESID 5 (S): H 8.216 8.216 8.337 -0.121 RESID 6 (S): N 117.955 117.955 115.704 2.251 RESID 6 (S): HA 4.420 4.420 4.704 -0.284 RESID 6 (S): CA 58.902 58.902 57.962 0.940 RESID 6 (S): CB 63.798 63.798 65.672 -1.874 RESID 6 (S): H 8.460 8.460 8.275 0.185 RESID 7 (E): N 122.747 122.747 122.136 0.611 RESID 7 (E): HA 4.025 4.025 4.233 -0.208 RESID 7 (E): CA 58.068 58.068 58.556 -0.487 RESID 7 (E): CB 29.753 29.753 29.917 -0.164 RESID 7 (E): H 8.550 8.550 9.013 -0.463 RESID 8 (D): N 120.868 120.868 119.505 1.363 RESID 8 (D): HA 4.495 4.495 4.363 0.132 RESID 8 (D): CA 55.590 55.590 57.438 -1.849 RESID 8 (D): CB 40.662 40.662 39.808 0.854 RESID 8 (D): H 8.293 8.293 8.635 -0.342 RESID 9 (Q): N 121.706 121.706 117.453 4.253 RESID 9 (Q): HA 4.335 4.335 4.018 0.317 RESID 9 (Q): CA 57.493 57.493 58.605 -1.112 RESID 9 (Q): CB 28.739 28.739 28.144 0.595 RESID 9 (Q): H 8.290 8.290 8.544 -0.254 RESID 10 (T): N 115.700 115.700 116.379 -0.679 RESID 10 (T): HA 3.802 3.802 3.795 0.007 RESID 10 (T): CA 67.728 67.728 66.248 1.480 RESID 10 (T): CB 68.615 68.615 68.438 0.177 RESID 10 (T): H 8.193 8.193 7.747 0.446 RESID 11 (A): N 123.074 123.074 122.816 0.258 RESID 11 (A): HA 4.029 4.029 3.938 0.091 RESID 11 (A): CA 55.685 55.685 54.648 1.037 RESID 11 (A): CB 17.965 17.965 17.969 -0.004 RESID 11 (A): H 8.242 8.242 7.701 0.541 RESID 12 (A): N 121.630 121.630 121.017 0.613 RESID 12 (A): HA 4.174 4.174 4.058 0.116 RESID 12 (A): CA 54.962 54.962 54.300 0.662 RESID 12 (A): CB 18.209 18.209 18.347 -0.138 RESID 12 (A): H 7.994 7.994 7.520 0.474 RESID 13 (L): N 118.959 118.959 119.007 -0.048 RESID 13 (L): HA 4.180 4.180 3.426 0.754 RESID 13 (L): CA 58.084 58.084 57.186 0.898 RESID 13 (L): CB 42.138 42.138 41.402 0.736 RESID 13 (L): H 8.084 8.084 7.397 0.687 RESID 14 (M): N 118.344 118.344 115.516 2.828 RESID 14 (M): HA 4.251 4.251 3.546 0.705 RESID 14 (M): CA 57.168 57.168 58.535 -1.367 RESID 14 (M): CB 30.824 30.824 31.771 -0.947 RESID 14 (M): H 8.735 8.735 7.859 0.876 RESID 15 (A): N 121.078 121.078 120.574 0.504 RESID 15 (A): HA 4.132 4.132 4.159 -0.027 RESID 15 (A): CA 55.284 55.284 54.958 0.326 RESID 15 (A): CB 17.851 17.851 17.896 -0.045 RESID 15 (A): H 7.934 7.934 7.571 0.363 RESID 16 (H): N 117.529 117.529 116.388 1.141 RESID 16 (H): HA 4.540 4.540 4.584 -0.044 RESID 16 (H): CA 58.801 58.801 57.519 1.282 RESID 16 (H): CB 29.589 29.589 29.047 0.542 RESID 16 (H): H 7.779 7.779 7.432 0.347 RESID 17 (L): N 118.416 118.416 118.573 -0.157 RESID 17 (L): HA 4.193 4.193 4.244 -0.051 RESID 17 (L): CA 58.663 58.663 57.924 0.739 RESID 17 (L): CB 41.036 41.036 41.705 -0.669 RESID 17 (L): H 8.108 8.108 7.053 1.055 RESID 18 (F): N 120.735 120.735 118.491 2.244 RESID 18 (F): HA 4.238 4.238 4.230 0.008 RESID 18 (F): CA 60.141 60.141 58.989 1.151 RESID 18 (F): CB 38.486 38.486 37.389 1.097 RESID 18 (F): H 8.671 8.671 7.653 1.018 RESID 19 (E): N 120.792 120.792 118.419 2.373 RESID 19 (E): HA 4.048 4.048 4.110 -0.062 RESID 19 (E): CA 58.995 58.995 58.622 0.373 RESID 19 (E): CB 29.401 29.401 29.417 -0.016 RESID 19 (E): H 8.274 8.274 7.884 0.390 RESID 20 (M): N 116.057 116.057 116.470 -0.413 RESID 20 (M): HA 4.171 4.171 4.301 -0.130 RESID 20 (M): CA 56.651 56.651 56.877 -0.226 RESID 20 (M): CB 34.798 34.798 33.741 1.057 RESID 20 (M): H 7.428 7.428 8.135 -0.707 RESID 21 (G): N 104.987 104.987 103.784 1.203 RESID 21 (G): CA 44.857 44.857 44.860 -0.003 RESID 21 (G): H 7.655 7.655 7.697 -0.042 RESID 22 (F): N 123.944 123.944 120.379 3.565 RESID 22 (F): HA 4.841 4.841 4.268 0.573 RESID 22 (F): CA 56.627 56.627 61.244 -4.617 RESID 22 (F): CB 37.409 37.409 39.513 -2.104 RESID 22 (F): H 7.893 7.893 7.506 0.387 RESID 23 (C): N 119.030 119.030 112.572 6.458 RESID 23 (C): HA 3.883 3.883 4.202 -0.319 RESID 23 (C): CA 57.848 57.848 59.936 -2.088 RESID 23 (C): CB 28.368 28.368 26.161 2.207 RESID 23 (C): H 7.872 7.872 8.974 -1.102 RESID 24 (D): N 123.683 123.683 120.718 2.965 RESID 24 (D): HA 4.732 4.732 4.923 -0.191 RESID 24 (D): CA 52.560 52.560 53.518 -0.958 RESID 24 (D): CB 40.308 40.308 40.150 0.158 RESID 24 (D): H 9.239 9.239 8.682 0.557 RESID 25 (R): N 124.745 124.745 123.231 1.514 RESID 25 (R): HA 4.000 4.000 4.148 -0.148 RESID 25 (R): CA 60.689 60.689 59.437 1.252 RESID 25 (R): CB 31.249 31.249 29.590 1.659 RESID 25 (R): H 8.311 8.311 8.343 -0.032 RESID 26 (Q): N 115.947 115.947 119.453 -3.506 RESID 26 (Q): HA 4.032 4.032 4.141 -0.109 RESID 26 (Q): CA 59.164 59.164 58.536 0.628 RESID 26 (Q): CB 28.241 28.241 27.929 0.312 RESID 26 (Q): H 8.305 8.305 8.253 0.052 RESID 27 (L): N 124.102 124.102 121.424 2.678 RESID 27 (L): HA 4.020 4.020 3.956 0.064 RESID 27 (L): CA 57.684 57.684 58.090 -0.406 RESID 27 (L): CB 41.635 41.635 41.270 0.365 RESID 27 (L): H 7.650 7.650 7.607 0.043 RESID 28 (N): N 117.933 117.933 116.728 1.205 RESID 28 (N): HA 4.051 4.051 4.264 -0.213 RESID 28 (N): CA 55.899 55.899 55.946 -0.047 RESID 28 (N): CB 38.283 38.283 37.943 0.340 RESID 28 (N): H 8.593 8.593 8.144 0.449 RESID 29 (L): N 119.088 119.088 121.542 -2.454 RESID 29 (L): HA 4.029 4.029 4.157 -0.128 RESID 29 (L): CA 58.227 58.227 57.817 0.410 RESID 29 (L): CB 42.176 42.176 41.450 0.726 RESID 29 (L): H 8.255 8.255 7.496 0.759 RESID 30 (R): N 119.126 119.126 119.566 -0.440 RESID 30 (R): HA 3.975 3.975 4.112 -0.137 RESID 30 (R): CA 59.874 59.874 58.553 1.321 RESID 30 (R): CB 30.139 30.139 29.425 0.714 RESID 30 (R): H 7.658 7.658 7.964 -0.306 RESID 31 (L): N 119.791 119.791 120.729 -0.938 RESID 31 (L): HA 4.050 4.050 4.113 -0.063 RESID 31 (L): CA 57.591 57.591 56.961 0.630 RESID 31 (L): CB 42.692 42.692 41.385 1.307 RESID 31 (L): H 8.557 8.557 8.497 0.060 RESID 32 (L): N 121.080 121.080 120.235 0.845 RESID 32 (L): HA 3.473 3.473 3.794 -0.321 RESID 32 (L): CA 58.569 58.569 58.519 0.050 RESID 32 (L): CB 41.220 41.220 41.462 -0.242 RESID 32 (L): H 8.822 8.822 7.933 0.889 RESID 33 (K): N 116.581 116.581 117.474 -0.893 RESID 33 (K): HA 3.623 3.623 4.142 -0.519 RESID 33 (K): CA 59.669 59.669 59.150 0.519 RESID 33 (K): CB 32.299 32.299 32.045 0.254 RESID 33 (K): H 7.510 7.510 7.576 -0.066 RESID 34 (K): N 121.781 121.781 118.666 3.115 RESID 34 (K): HA 3.798 3.798 4.074 -0.276 RESID 34 (K): CA 59.309 59.309 58.213 1.096 RESID 34 (K): CB 33.521 33.521 32.230 1.291 RESID 34 (K): H 7.915 7.915 7.197 0.718 RESID 35 (H): N 113.017 113.017 114.860 -1.843 RESID 35 (H): HA 4.778 4.778 4.676 0.102 RESID 35 (H): CA 55.537 55.537 56.931 -1.394 RESID 35 (H): CB 30.222 30.222 29.999 0.223 RESID 35 (H): H 7.662 7.662 8.157 -0.495 RESID 36 (N): N 119.419 119.419 114.382 5.037 RESID 36 (N): HA 4.255 4.255 4.554 -0.299 RESID 36 (N): CA 55.064 55.064 54.056 1.008 RESID 36 (N): CB 37.203 37.203 36.449 0.754 RESID 36 (N): H 7.781 7.781 8.112 -0.331 RESID 37 (Y): N 107.213 107.213 111.553 -4.340 RESID 37 (Y): HA 4.209 4.209 4.037 0.172 RESID 37 (Y): CA 60.808 60.808 60.100 0.708 RESID 37 (Y): CB 33.954 33.954 36.047 -2.093 RESID 37 (Y): H 9.103 9.103 8.681 0.422 RESID 38 (N): N 116.482 116.482 118.971 -2.489 RESID 38 (N): HA 4.815 4.815 4.960 -0.145 RESID 38 (N): CA 52.678 52.678 51.256 1.422 RESID 38 (N): CB 38.481 38.481 39.385 -0.904 RESID 38 (N): H 7.249 7.249 7.973 -0.724 RESID 39 (I): N 126.777 126.777 125.565 1.212 RESID 39 (I): HA 3.775 3.775 3.668 0.107 RESID 39 (I): CA 63.012 63.012 63.528 -0.515 RESID 39 (I): CB 38.437 38.437 38.278 0.159 RESID 39 (I): H 8.568 8.568 8.620 -0.052 RESID 40 (L): N 122.044 122.044 117.426 4.618 RESID 40 (L): HA 4.018 4.018 3.828 0.190 RESID 40 (L): CA 58.200 58.200 58.107 0.093 RESID 40 (L): CB 40.699 40.699 41.136 -0.437 RESID 40 (L): H 7.993 7.993 7.962 0.031 RESID 41 (Q): N 119.421 119.421 116.517 2.904 RESID 41 (Q): HA 3.756 3.756 3.798 -0.042 RESID 41 (Q): CA 58.318 58.318 58.116 0.202 RESID 41 (Q): CB 28.104 28.104 28.063 0.041 RESID 41 (Q): H 7.555 7.555 7.473 0.082 RESID 42 (V): N 119.806 119.806 121.242 -1.436 RESID 42 (V): HA 3.192 3.192 3.831 -0.639 RESID 42 (V): CA 67.354 67.354 65.577 1.777 RESID 42 (V): CB 31.545 31.545 31.089 0.456 RESID 42 (V): H 7.454 7.454 8.241 -0.787 RESID 43 (V): N 118.511 118.511 118.688 -0.177 RESID 43 (V): HA 3.140 3.140 3.555 -0.415 RESID 43 (V): CA 66.968 66.968 67.123 -0.155 RESID 43 (V): CB 31.767 31.767 31.241 0.526 RESID 43 (V): H 8.396 8.396 8.468 -0.072 RESID 44 (T): N 114.155 114.155 116.800 -2.645 RESID 44 (T): HA 3.673 3.673 3.921 -0.248 RESID 44 (T): CA 67.784 67.784 68.042 -0.258 RESID 44 (T): CB 68.711 68.711 68.600 0.111 RESID 44 (T): H 7.767 7.767 7.556 0.211 RESID 45 (E): N 121.134 121.134 122.146 -1.012 RESID 45 (E): HA 4.042 4.042 4.133 -0.091 RESID 45 (E): CA 60.235 60.235 59.535 0.700 RESID 45 (E): CB 28.602 28.602 29.458 -0.856 RESID 45 (E): H 7.326 7.326 7.732 -0.406 RESID 46 (L): N 120.965 120.965 119.955 1.010 RESID 46 (L): HA 3.750 3.750 3.809 -0.059 RESID 46 (L): CA 58.307 58.307 57.708 0.599 RESID 46 (L): CB 41.516 41.516 40.931 0.585 RESID 46 (L): H 8.362 8.362 7.733 0.629 RESID 47 (L): N 118.138 118.138 118.836 -0.698 RESID 47 (L): HA 4.184 4.184 4.121 0.063 RESID 47 (L): CA 57.227 57.227 58.408 -1.181 RESID 47 (L): CB 42.117 42.117 41.581 0.536 RESID 47 (L): H 8.200 8.200 8.265 -0.065 RESID 48 (Q): N 118.147 118.147 118.736 -0.589 RESID 48 (Q): HA 4.196 4.196 4.198 -0.002 RESID 48 (Q): CA 57.521 57.521 58.747 -1.226 RESID 48 (Q): CB 28.501 28.501 28.800 -0.299 RESID 48 (Q): H 7.643 7.643 8.111 -0.468 RESID 49 (L): N 119.709 119.709 119.170 0.539 RESID 49 (L): HA 4.226 4.226 4.216 0.010 RESID 49 (L): CA 56.336 56.336 57.291 -0.956 RESID 49 (L): CB 42.333 42.333 42.136 0.197 RESID 49 (L): H 7.966 7.966 8.535 -0.569 RESID 50 (N): N 117.058 117.058 116.146 0.912 RESID 50 (N): HA 4.731 4.731 4.803 -0.072 RESID 50 (N): CA 53.671 53.671 52.547 1.124 RESID 50 (N): CB 39.191 39.191 38.759 0.432 RESID 50 (N): H 7.930 7.930 7.771 0.159 RESID 51 (N): N 119.097 119.097 115.626 3.471 RESID 51 (N): HA 4.806 4.806 4.335 0.471 RESID 51 (N): CA 53.435 53.435 54.897 -1.462 RESID 51 (N): CB 39.175 39.175 36.644 2.531 RESID 51 (N): H 8.114 8.114 8.232 -0.118 N HA C CA CB H RESID 3 (L): 0.797 0.361 ----- -0.074 2.441 0.254 RESID 4 (G): 3.368 ----- ----- 0.469 ----- 0.733 RESID 5 (S): -2.706 -0.032 ----- -0.225 0.216 -0.121 RESID 6 (S): 2.251 -0.284 ----- 0.940 -1.874 0.185 RESID 7 (E): 0.611 -0.208 ----- -0.487 -0.164 -0.463 RESID 8 (D): 1.363 0.132 ----- -1.849 0.854 -0.342 RESID 9 (Q): 4.253 0.317 ----- -1.112 0.595 -0.254 RESID 10 (T): -0.679 0.007 ----- 1.480 0.177 0.446 RESID 11 (A): 0.258 0.091 ----- 1.037 -0.004 0.541 RESID 12 (A): 0.613 0.116 ----- 0.662 -0.138 0.474 RESID 13 (L): -0.048 0.754 ----- 0.898 0.736 0.687 RESID 14 (M): 2.828 0.705 ----- -1.367 -0.947 0.876 RESID 15 (A): 0.504 -0.027 ----- 0.326 -0.045 0.363 RESID 16 (H): 1.141 -0.044 ----- 1.282 0.542 0.347 RESID 17 (L): -0.157 -0.051 ----- 0.739 -0.669 1.055 RESID 18 (F): 2.244 0.008 ----- 1.151 1.097 1.018 RESID 19 (E): 2.373 -0.062 ----- 0.373 -0.016 0.390 RESID 20 (M): -0.413 -0.130 ----- -0.226 1.057 -0.707 RESID 21 (G): 1.203 ----- ----- -0.003 ----- -0.042 RESID 22 (F): 3.565 0.573 ----- -4.617 -2.104 0.387 RESID 23 (C): 6.458 -0.319 ----- -2.088 2.207 -1.102 RESID 24 (D): 2.965 -0.191 ----- -0.958 0.158 0.557 RESID 25 (R): 1.514 -0.148 ----- 1.252 1.659 -0.032 RESID 26 (Q): -3.506 -0.109 ----- 0.628 0.312 0.052 RESID 27 (L): 2.678 0.064 ----- -0.406 0.365 0.043 RESID 28 (N): 1.205 -0.213 ----- -0.047 0.340 0.449 RESID 29 (L): -2.454 -0.128 ----- 0.410 0.726 0.759 RESID 30 (R): -0.440 -0.137 ----- 1.321 0.714 -0.306 RESID 31 (L): -0.938 -0.063 ----- 0.630 1.307 0.060 RESID 32 (L): 0.845 -0.321 ----- 0.050 -0.242 0.889 RESID 33 (K): -0.893 -0.519 ----- 0.519 0.254 -0.066 RESID 34 (K): 3.115 -0.276 ----- 1.096 1.291 0.718 RESID 35 (H): -1.843 0.102 ----- -1.394 0.223 -0.495 RESID 36 (N): 5.037 -0.299 ----- 1.008 0.754 -0.331 RESID 37 (Y): -4.340 0.172 ----- 0.708 -2.093 0.422 RESID 38 (N): -2.489 -0.145 ----- 1.422 -0.904 -0.724 RESID 39 (I): 1.212 0.107 ----- -0.515 0.159 -0.052 RESID 40 (L): 4.618 0.190 ----- 0.093 -0.437 0.031 RESID 41 (Q): 2.904 -0.042 ----- 0.202 0.041 0.082 RESID 42 (V): -1.436 -0.639 ----- 1.777 0.456 -0.787 RESID 43 (V): -0.177 -0.415 ----- -0.155 0.526 -0.072 RESID 44 (T): -2.645 -0.248 ----- -0.258 0.111 0.211 RESID 45 (E): -1.012 -0.091 ----- 0.700 -0.856 -0.406 RESID 46 (L): 1.010 -0.059 ----- 0.599 0.585 0.629 RESID 47 (L): -0.698 0.063 ----- -1.181 0.536 -0.065 RESID 48 (Q): -0.589 -0.002 ----- -1.226 -0.299 -0.468 RESID 49 (L): 0.539 0.010 ----- -0.956 0.197 -0.569 RESID 50 (N): 0.912 -0.072 ----- 1.124 0.432 0.159 RESID 51 (N): 3.471 0.471 ----- -1.462 2.531 -0.118 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 49 Average Difference: -0.784 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 52 Average Difference: 0.024 +/- 0.277 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: 1.148 ppm Count: 50 Average Difference: -0.046 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 48 Average Difference: -0.291 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 49 Average Difference: -0.108 +/- 0.505 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.699 0.030 RESID 2 (P): CA 63.151 63.151 62.498 0.653 RESID 2 (P): CB 32.357 32.357 32.819 -0.462 RESID 3 (L): N 122.408 122.408 122.502 -0.094 RESID 3 (L): HA 4.356 4.356 4.359 -0.003 RESID 3 (L): CA 55.432 55.432 55.129 0.303 RESID 3 (L): CB 42.314 42.314 42.476 -0.162 RESID 3 (L): H 8.542 8.542 8.372 0.170 RESID 4 (G): N 109.946 109.946 104.087 5.859 RESID 4 (G): CA 45.294 45.294 44.315 0.979 RESID 4 (G): H 8.406 8.406 7.762 0.644 RESID 5 (S): N 115.532 115.532 115.681 -0.149 RESID 5 (S): HA 4.501 4.501 4.636 -0.135 RESID 5 (S): CA 58.036 58.036 57.632 0.404 RESID 5 (S): CB 64.169 64.169 64.721 -0.552 RESID 5 (S): H 8.216 8.216 8.244 -0.028 RESID 6 (S): N 117.955 117.955 116.162 1.793 RESID 6 (S): HA 4.420 4.420 4.301 0.119 RESID 6 (S): CA 58.902 58.902 59.033 -0.131 RESID 6 (S): CB 63.798 63.798 62.897 0.901 RESID 6 (S): H 8.460 8.460 8.750 -0.290 RESID 7 (E): N 122.747 122.747 121.659 1.088 RESID 7 (E): HA 4.025 4.025 4.260 -0.235 RESID 7 (E): CA 58.068 58.068 58.187 -0.118 RESID 7 (E): CB 29.753 29.753 30.084 -0.331 RESID 7 (E): H 8.550 8.550 8.768 -0.218 RESID 8 (D): N 120.868 120.868 118.898 1.970 RESID 8 (D): HA 4.495 4.495 4.339 0.156 RESID 8 (D): CA 55.590 55.590 57.045 -1.456 RESID 8 (D): CB 40.662 40.662 39.634 1.028 RESID 8 (D): H 8.293 8.293 8.997 -0.704 RESID 9 (Q): N 121.706 121.706 118.616 3.090 RESID 9 (Q): HA 4.335 4.335 4.004 0.331 RESID 9 (Q): CA 57.493 57.493 58.529 -1.036 RESID 9 (Q): CB 28.739 28.739 28.042 0.697 RESID 9 (Q): H 8.290 8.290 7.712 0.578 RESID 10 (T): N 115.700 115.700 116.812 -1.112 RESID 10 (T): HA 3.802 3.802 3.815 -0.013 RESID 10 (T): CA 67.728 67.728 65.693 2.035 RESID 10 (T): CB 68.615 68.615 68.009 0.606 RESID 10 (T): H 8.193 8.193 8.118 0.075 RESID 11 (A): N 123.074 123.074 122.377 0.697 RESID 11 (A): HA 4.029 4.029 4.092 -0.063 RESID 11 (A): CA 55.685 55.685 54.809 0.876 RESID 11 (A): CB 17.965 17.965 17.950 0.016 RESID 11 (A): H 8.242 8.242 7.747 0.495 RESID 12 (A): N 121.630 121.630 120.944 0.686 RESID 12 (A): HA 4.174 4.174 4.036 0.138 RESID 12 (A): CA 54.962 54.962 54.369 0.593 RESID 12 (A): CB 18.209 18.209 18.351 -0.142 RESID 12 (A): H 7.994 7.994 7.409 0.585 RESID 13 (L): N 118.959 118.959 118.400 0.559 RESID 13 (L): HA 4.180 4.180 3.606 0.574 RESID 13 (L): CA 58.084 58.084 56.968 1.116 RESID 13 (L): CB 42.138 42.138 41.573 0.565 RESID 13 (L): H 8.084 8.084 7.224 0.860 RESID 14 (M): N 118.344 118.344 116.694 1.650 RESID 14 (M): HA 4.251 4.251 3.654 0.597 RESID 14 (M): CA 57.168 57.168 58.659 -1.491 RESID 14 (M): CB 30.824 30.824 32.180 -1.356 RESID 14 (M): H 8.735 8.735 8.152 0.583 RESID 15 (A): N 121.078 121.078 120.722 0.356 RESID 15 (A): HA 4.132 4.132 4.195 -0.063 RESID 15 (A): CA 55.284 55.284 55.161 0.123 RESID 15 (A): CB 17.851 17.851 17.953 -0.103 RESID 15 (A): H 7.934 7.934 7.517 0.417 RESID 16 (H): N 117.529 117.529 116.010 1.519 RESID 16 (H): HA 4.540 4.540 4.502 0.038 RESID 16 (H): CA 58.801 58.801 57.931 0.870 RESID 16 (H): CB 29.589 29.589 29.084 0.506 RESID 16 (H): H 7.779 7.779 7.283 0.496 RESID 17 (L): N 118.416 118.416 118.566 -0.150 RESID 17 (L): HA 4.193 4.193 4.338 -0.145 RESID 17 (L): CA 58.663 58.663 57.992 0.670 RESID 17 (L): CB 41.036 41.036 41.826 -0.790 RESID 17 (L): H 8.108 8.108 7.232 0.876 RESID 18 (F): N 120.735 120.735 118.298 2.437 RESID 18 (F): HA 4.238 4.238 4.238 -0.000 RESID 18 (F): CA 60.141 60.141 59.129 1.012 RESID 18 (F): CB 38.486 38.486 37.419 1.067 RESID 18 (F): H 8.671 8.671 7.430 1.241 RESID 19 (E): N 120.792 120.792 118.385 2.407 RESID 19 (E): HA 4.048 4.048 4.108 -0.060 RESID 19 (E): CA 58.995 58.995 58.620 0.375 RESID 19 (E): CB 29.401 29.401 29.562 -0.161 RESID 19 (E): H 8.274 8.274 7.869 0.405 RESID 20 (M): N 116.057 116.057 116.541 -0.484 RESID 20 (M): HA 4.171 4.171 4.337 -0.166 RESID 20 (M): CA 56.651 56.651 55.917 0.734 RESID 20 (M): CB 34.798 34.798 33.538 1.260 RESID 20 (M): H 7.428 7.428 8.055 -0.627 RESID 21 (G): N 104.987 104.987 104.588 0.399 RESID 21 (G): CA 44.857 44.857 44.854 0.003 RESID 21 (G): H 7.655 7.655 7.776 -0.121 RESID 22 (F): N 123.944 123.944 120.445 3.499 RESID 22 (F): HA 4.841 4.841 4.440 0.401 RESID 22 (F): CA 56.627 56.627 60.406 -3.779 RESID 22 (F): CB 37.409 37.409 39.989 -2.580 RESID 22 (F): H 7.893 7.893 7.474 0.419 RESID 23 (C): N 119.030 119.030 117.440 1.590 RESID 23 (C): HA 3.883 3.883 4.220 -0.337 RESID 23 (C): CA 57.848 57.848 59.721 -1.873 RESID 23 (C): CB 28.368 28.368 25.797 2.571 RESID 23 (C): H 7.872 7.872 8.718 -0.846 RESID 24 (D): N 123.683 123.683 119.671 4.012 RESID 24 (D): HA 4.732 4.732 5.074 -0.342 RESID 24 (D): CA 52.560 52.560 54.022 -1.462 RESID 24 (D): CB 40.308 40.308 41.437 -1.129 RESID 24 (D): H 9.239 9.239 8.607 0.632 RESID 25 (R): N 124.745 124.745 123.956 0.789 RESID 25 (R): HA 4.000 4.000 4.132 -0.132 RESID 25 (R): CA 60.689 60.689 59.309 1.379 RESID 25 (R): CB 31.249 31.249 29.813 1.436 RESID 25 (R): H 8.311 8.311 8.633 -0.322 RESID 26 (Q): N 115.947 115.947 118.231 -2.284 RESID 26 (Q): HA 4.032 4.032 4.166 -0.134 RESID 26 (Q): CA 59.164 59.164 58.336 0.828 RESID 26 (Q): CB 28.241 28.241 28.014 0.227 RESID 26 (Q): H 8.305 8.305 8.645 -0.340 RESID 27 (L): N 124.102 124.102 122.474 1.628 RESID 27 (L): HA 4.020 4.020 4.053 -0.033 RESID 27 (L): CA 57.684 57.684 57.636 0.048 RESID 27 (L): CB 41.635 41.635 41.599 0.035 RESID 27 (L): H 7.650 7.650 7.459 0.191 RESID 28 (N): N 117.933 117.933 117.393 0.540 RESID 28 (N): HA 4.051 4.051 4.269 -0.218 RESID 28 (N): CA 55.899 55.899 56.075 -0.176 RESID 28 (N): CB 38.283 38.283 38.001 0.282 RESID 28 (N): H 8.593 8.593 8.182 0.411 RESID 29 (L): N 119.088 119.088 121.223 -2.135 RESID 29 (L): HA 4.029 4.029 4.175 -0.146 RESID 29 (L): CA 58.227 58.227 57.825 0.403 RESID 29 (L): CB 42.176 42.176 41.444 0.732 RESID 29 (L): H 8.255 8.255 7.664 0.591 RESID 30 (R): N 119.126 119.126 119.608 -0.482 RESID 30 (R): HA 3.975 3.975 4.111 -0.136 RESID 30 (R): CA 59.874 59.874 58.536 1.338 RESID 30 (R): CB 30.139 30.139 29.402 0.737 RESID 30 (R): H 7.658 7.658 7.668 -0.010 RESID 31 (L): N 119.791 119.791 120.756 -0.965 RESID 31 (L): HA 4.050 4.050 4.108 -0.058 RESID 31 (L): CA 57.591 57.591 57.156 0.435 RESID 31 (L): CB 42.692 42.692 41.321 1.371 RESID 31 (L): H 8.557 8.557 8.447 0.110 RESID 32 (L): N 121.080 121.080 120.140 0.940 RESID 32 (L): HA 3.473 3.473 3.810 -0.337 RESID 32 (L): CA 58.569 58.569 58.483 0.086 RESID 32 (L): CB 41.220 41.220 41.495 -0.275 RESID 32 (L): H 8.822 8.822 7.937 0.885 RESID 33 (K): N 116.581 116.581 116.538 0.043 RESID 33 (K): HA 3.623 3.623 4.159 -0.536 RESID 33 (K): CA 59.669 59.669 58.742 0.926 RESID 33 (K): CB 32.299 32.299 31.873 0.426 RESID 33 (K): H 7.510 7.510 7.646 -0.136 RESID 34 (K): N 121.781 121.781 118.369 3.412 RESID 34 (K): HA 3.798 3.798 4.068 -0.270 RESID 34 (K): CA 59.309 59.309 58.233 1.076 RESID 34 (K): CB 33.521 33.521 32.445 1.076 RESID 34 (K): H 7.915 7.915 7.427 0.488 RESID 35 (H): N 113.017 113.017 114.077 -1.060 RESID 35 (H): HA 4.778 4.778 4.636 0.142 RESID 35 (H): CA 55.537 55.537 56.081 -0.545 RESID 35 (H): CB 30.222 30.222 29.988 0.234 RESID 35 (H): H 7.662 7.662 8.067 -0.405 RESID 36 (N): N 119.419 119.419 116.383 3.036 RESID 36 (N): HA 4.255 4.255 4.433 -0.178 RESID 36 (N): CA 55.064 55.064 54.265 0.799 RESID 36 (N): CB 37.203 37.203 35.840 1.363 RESID 36 (N): H 7.781 7.781 7.974 -0.193 RESID 37 (Y): N 107.213 107.213 113.175 -5.962 RESID 37 (Y): HA 4.209 4.209 4.057 0.152 RESID 37 (Y): CA 60.808 60.808 59.719 1.089 RESID 37 (Y): CB 33.954 33.954 36.017 -2.063 RESID 37 (Y): H 9.103 9.103 8.871 0.232 RESID 38 (N): N 116.482 116.482 118.519 -2.037 RESID 38 (N): HA 4.815 4.815 4.993 -0.178 RESID 38 (N): CA 52.678 52.678 51.608 1.069 RESID 38 (N): CB 38.481 38.481 39.050 -0.569 RESID 38 (N): H 7.249 7.249 7.980 -0.731 RESID 39 (I): N 126.777 126.777 125.328 1.449 RESID 39 (I): HA 3.775 3.775 3.674 0.101 RESID 39 (I): CA 63.012 63.012 63.307 -0.295 RESID 39 (I): CB 38.437 38.437 38.264 0.173 RESID 39 (I): H 8.568 8.568 8.547 0.021 RESID 40 (L): N 122.044 122.044 117.765 4.279 RESID 40 (L): HA 4.018 4.018 3.863 0.155 RESID 40 (L): CA 58.200 58.200 58.199 0.001 RESID 40 (L): CB 40.699 40.699 41.052 -0.353 RESID 40 (L): H 7.993 7.993 7.971 0.022 RESID 41 (Q): N 119.421 119.421 116.218 3.203 RESID 41 (Q): HA 3.756 3.756 3.894 -0.138 RESID 41 (Q): CA 58.318 58.318 57.607 0.711 RESID 41 (Q): CB 28.104 28.104 27.502 0.602 RESID 41 (Q): H 7.555 7.555 7.506 0.049 RESID 42 (V): N 119.806 119.806 121.666 -1.860 RESID 42 (V): HA 3.192 3.192 3.736 -0.544 RESID 42 (V): CA 67.354 67.354 65.338 2.016 RESID 42 (V): CB 31.545 31.545 30.932 0.613 RESID 42 (V): H 7.454 7.454 8.137 -0.683 RESID 43 (V): N 118.511 118.511 119.353 -0.842 RESID 43 (V): HA 3.140 3.140 3.400 -0.260 RESID 43 (V): CA 66.968 66.968 66.770 0.198 RESID 43 (V): CB 31.767 31.767 31.025 0.742 RESID 43 (V): H 8.396 8.396 8.562 -0.166 RESID 44 (T): N 114.155 114.155 115.159 -1.004 RESID 44 (T): HA 3.673 3.673 3.966 -0.293 RESID 44 (T): CA 67.784 67.784 66.710 1.074 RESID 44 (T): CB 68.711 68.711 68.111 0.600 RESID 44 (T): H 7.767 7.767 7.657 0.110 RESID 45 (E): N 121.134 121.134 122.551 -1.417 RESID 45 (E): HA 4.042 4.042 4.157 -0.115 RESID 45 (E): CA 60.235 60.235 59.586 0.649 RESID 45 (E): CB 28.602 28.602 29.330 -0.728 RESID 45 (E): H 7.326 7.326 7.621 -0.295 RESID 46 (L): N 120.965 120.965 119.917 1.048 RESID 46 (L): HA 3.750 3.750 3.914 -0.164 RESID 46 (L): CA 58.307 58.307 57.876 0.431 RESID 46 (L): CB 41.516 41.516 40.756 0.760 RESID 46 (L): H 8.362 8.362 7.819 0.543 RESID 47 (L): N 118.138 118.138 119.755 -1.617 RESID 47 (L): HA 4.184 4.184 4.301 -0.117 RESID 47 (L): CA 57.227 57.227 58.154 -0.927 RESID 47 (L): CB 42.117 42.117 42.034 0.083 RESID 47 (L): H 8.200 8.200 7.725 0.475 RESID 48 (Q): N 118.147 118.147 118.746 -0.599 RESID 48 (Q): HA 4.196 4.196 3.994 0.202 RESID 48 (Q): CA 57.521 57.521 58.957 -1.436 RESID 48 (Q): CB 28.501 28.501 28.837 -0.336 RESID 48 (Q): H 7.643 7.643 8.229 -0.586 RESID 49 (L): N 119.709 119.709 118.849 0.860 RESID 49 (L): HA 4.226 4.226 4.152 0.074 RESID 49 (L): CA 56.336 56.336 57.694 -1.358 RESID 49 (L): CB 42.333 42.333 41.581 0.752 RESID 49 (L): H 7.966 7.966 8.639 -0.673 RESID 50 (N): N 117.058 117.058 115.292 1.766 RESID 50 (N): HA 4.731 4.731 4.845 -0.114 RESID 50 (N): CA 53.671 53.671 52.702 0.969 RESID 50 (N): CB 39.191 39.191 38.677 0.514 RESID 50 (N): H 7.930 7.930 7.695 0.235 RESID 51 (N): N 119.097 119.097 118.218 0.879 RESID 51 (N): HA 4.806 4.806 4.586 0.220 RESID 51 (N): CA 53.435 53.435 55.409 -1.974 RESID 51 (N): CB 39.175 39.175 38.255 0.920 RESID 51 (N): H 8.114 8.114 8.112 0.002 N HA C CA CB H RESID 3 (L): -0.094 -0.003 ----- 0.303 -0.162 0.170 RESID 4 (G): 5.859 ----- ----- 0.979 ----- 0.644 RESID 5 (S): -0.149 -0.135 ----- 0.404 -0.552 -0.028 RESID 6 (S): 1.793 0.119 ----- -0.131 0.901 -0.290 RESID 7 (E): 1.088 -0.235 ----- -0.118 -0.331 -0.218 RESID 8 (D): 1.970 0.156 ----- -1.456 1.028 -0.704 RESID 9 (Q): 3.090 0.331 ----- -1.036 0.697 0.578 RESID 10 (T): -1.112 -0.013 ----- 2.035 0.606 0.075 RESID 11 (A): 0.697 -0.063 ----- 0.876 0.016 0.495 RESID 12 (A): 0.686 0.138 ----- 0.593 -0.142 0.585 RESID 13 (L): 0.559 0.574 ----- 1.116 0.565 0.860 RESID 14 (M): 1.650 0.597 ----- -1.491 -1.356 0.583 RESID 15 (A): 0.356 -0.063 ----- 0.123 -0.103 0.417 RESID 16 (H): 1.519 0.038 ----- 0.870 0.506 0.496 RESID 17 (L): -0.150 -0.145 ----- 0.670 -0.790 0.876 RESID 18 (F): 2.437 -0.000 ----- 1.012 1.067 1.241 RESID 19 (E): 2.407 -0.060 ----- 0.375 -0.161 0.405 RESID 20 (M): -0.484 -0.166 ----- 0.734 1.260 -0.627 RESID 21 (G): 0.399 ----- ----- 0.003 ----- -0.121 RESID 22 (F): 3.499 0.401 ----- -3.779 -2.580 0.419 RESID 23 (C): 1.590 -0.337 ----- -1.873 2.571 -0.846 RESID 24 (D): 4.012 -0.342 ----- -1.462 -1.129 0.632 RESID 25 (R): 0.789 -0.132 ----- 1.379 1.436 -0.322 RESID 26 (Q): -2.284 -0.134 ----- 0.828 0.227 -0.340 RESID 27 (L): 1.628 -0.033 ----- 0.048 0.035 0.191 RESID 28 (N): 0.540 -0.218 ----- -0.176 0.282 0.411 RESID 29 (L): -2.135 -0.146 ----- 0.403 0.732 0.591 RESID 30 (R): -0.482 -0.136 ----- 1.338 0.737 -0.010 RESID 31 (L): -0.965 -0.058 ----- 0.435 1.371 0.110 RESID 32 (L): 0.940 -0.337 ----- 0.086 -0.275 0.885 RESID 33 (K): 0.043 -0.536 ----- 0.926 0.426 -0.136 RESID 34 (K): 3.412 -0.270 ----- 1.076 1.076 0.488 RESID 35 (H): -1.060 0.142 ----- -0.545 0.234 -0.405 RESID 36 (N): 3.036 -0.178 ----- 0.799 1.363 -0.193 RESID 37 (Y): -5.962 0.152 ----- 1.089 -2.063 0.232 RESID 38 (N): -2.037 -0.178 ----- 1.069 -0.569 -0.731 RESID 39 (I): 1.449 0.101 ----- -0.295 0.173 0.021 RESID 40 (L): 4.279 0.155 ----- 0.001 -0.353 0.022 RESID 41 (Q): 3.203 -0.138 ----- 0.711 0.602 0.049 RESID 42 (V): -1.860 -0.544 ----- 2.016 0.613 -0.683 RESID 43 (V): -0.842 -0.260 ----- 0.198 0.742 -0.166 RESID 44 (T): -1.004 -0.293 ----- 1.074 0.600 0.110 RESID 45 (E): -1.417 -0.115 ----- 0.649 -0.728 -0.295 RESID 46 (L): 1.048 -0.164 ----- 0.431 0.760 0.543 RESID 47 (L): -1.617 -0.117 ----- -0.927 0.083 0.475 RESID 48 (Q): -0.599 0.202 ----- -1.436 -0.336 -0.586 RESID 49 (L): 0.860 0.074 ----- -1.358 0.752 -0.673 RESID 50 (N): 1.766 -0.114 ----- 0.969 0.514 0.235 RESID 51 (N): 0.879 0.220 ----- -1.974 0.920 0.002 DATA CS_STAT_INFO N RMS: 2.150 ppm Count: 49 Average Difference: -0.678 +/- 2.061 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 52 Average Difference: 0.050 +/- 0.236 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: 1.118 ppm Count: 50 Average Difference: -0.164 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 48 Average Difference: -0.225 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 49 Average Difference: -0.112 +/- 0.493 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.588 0.141 RESID 2 (P): CA 63.151 63.151 62.192 0.959 RESID 2 (P): CB 32.357 32.357 32.785 -0.428 RESID 3 (L): N 122.408 122.408 119.310 3.098 RESID 3 (L): HA 4.356 4.356 4.261 0.095 RESID 3 (L): CA 55.432 55.432 55.905 -0.473 RESID 3 (L): CB 42.314 42.314 42.137 0.177 RESID 3 (L): H 8.542 8.542 8.253 0.289 RESID 4 (G): N 109.946 109.946 105.674 4.272 RESID 4 (G): CA 45.294 45.294 44.596 0.698 RESID 4 (G): H 8.406 8.406 7.922 0.484 RESID 5 (S): N 115.532 115.532 115.192 0.340 RESID 5 (S): HA 4.501 4.501 4.784 -0.283 RESID 5 (S): CA 58.036 58.036 57.275 0.761 RESID 5 (S): CB 64.169 64.169 65.859 -1.690 RESID 5 (S): H 8.216 8.216 8.289 -0.073 RESID 6 (S): N 117.955 117.955 118.043 -0.088 RESID 6 (S): HA 4.420 4.420 4.698 -0.278 RESID 6 (S): CA 58.902 58.902 57.890 1.012 RESID 6 (S): CB 63.798 63.798 64.166 -0.368 RESID 6 (S): H 8.460 8.460 8.548 -0.088 RESID 7 (E): N 122.747 122.747 124.495 -1.748 RESID 7 (E): HA 4.025 4.025 4.076 -0.051 RESID 7 (E): CA 58.068 58.068 59.129 -1.061 RESID 7 (E): CB 29.753 29.753 29.689 0.064 RESID 7 (E): H 8.550 8.550 9.039 -0.489 RESID 8 (D): N 120.868 120.868 118.265 2.603 RESID 8 (D): HA 4.495 4.495 4.354 0.141 RESID 8 (D): CA 55.590 55.590 56.735 -1.145 RESID 8 (D): CB 40.662 40.662 40.203 0.459 RESID 8 (D): H 8.293 8.293 8.568 -0.275 RESID 9 (Q): N 121.706 121.706 119.172 2.534 RESID 9 (Q): HA 4.335 4.335 4.043 0.292 RESID 9 (Q): CA 57.493 57.493 58.677 -1.184 RESID 9 (Q): CB 28.739 28.739 28.372 0.367 RESID 9 (Q): H 8.290 8.290 7.834 0.456 RESID 10 (T): N 115.700 115.700 115.859 -0.159 RESID 10 (T): HA 3.802 3.802 3.746 0.056 RESID 10 (T): CA 67.728 67.728 66.144 1.584 RESID 10 (T): CB 68.615 68.615 68.211 0.404 RESID 10 (T): H 8.193 8.193 7.725 0.468 RESID 11 (A): N 123.074 123.074 122.470 0.604 RESID 11 (A): HA 4.029 4.029 4.081 -0.052 RESID 11 (A): CA 55.685 55.685 54.604 1.081 RESID 11 (A): CB 17.965 17.965 17.985 -0.020 RESID 11 (A): H 8.242 8.242 7.468 0.774 RESID 12 (A): N 121.630 121.630 120.519 1.111 RESID 12 (A): HA 4.174 4.174 4.060 0.114 RESID 12 (A): CA 54.962 54.962 54.345 0.617 RESID 12 (A): CB 18.209 18.209 18.357 -0.148 RESID 12 (A): H 7.994 7.994 7.515 0.479 RESID 13 (L): N 118.959 118.959 118.519 0.440 RESID 13 (L): HA 4.180 4.180 3.355 0.825 RESID 13 (L): CA 58.084 58.084 56.742 1.342 RESID 13 (L): CB 42.138 42.138 41.353 0.785 RESID 13 (L): H 8.084 8.084 7.189 0.895 RESID 14 (M): N 118.344 118.344 117.443 0.901 RESID 14 (M): HA 4.251 4.251 3.652 0.599 RESID 14 (M): CA 57.168 57.168 58.868 -1.700 RESID 14 (M): CB 30.824 30.824 32.000 -1.176 RESID 14 (M): H 8.735 8.735 8.184 0.551 RESID 15 (A): N 121.078 121.078 120.593 0.485 RESID 15 (A): HA 4.132 4.132 4.172 -0.040 RESID 15 (A): CA 55.284 55.284 55.214 0.070 RESID 15 (A): CB 17.851 17.851 17.879 -0.028 RESID 15 (A): H 7.934 7.934 7.817 0.117 RESID 16 (H): N 117.529 117.529 117.222 0.307 RESID 16 (H): HA 4.540 4.540 4.254 0.286 RESID 16 (H): CA 58.801 58.801 58.038 0.763 RESID 16 (H): CB 29.589 29.589 29.068 0.521 RESID 16 (H): H 7.779 7.779 7.238 0.541 RESID 17 (L): N 118.416 118.416 118.316 0.100 RESID 17 (L): HA 4.193 4.193 4.266 -0.073 RESID 17 (L): CA 58.663 58.663 58.101 0.562 RESID 17 (L): CB 41.036 41.036 41.857 -0.821 RESID 17 (L): H 8.108 8.108 7.341 0.767 RESID 18 (F): N 120.735 120.735 118.193 2.542 RESID 18 (F): HA 4.238 4.238 4.198 0.040 RESID 18 (F): CA 60.141 60.141 58.909 1.232 RESID 18 (F): CB 38.486 38.486 37.399 1.087 RESID 18 (F): H 8.671 8.671 7.361 1.310 RESID 19 (E): N 120.792 120.792 118.279 2.513 RESID 19 (E): HA 4.048 4.048 4.102 -0.054 RESID 19 (E): CA 58.995 58.995 58.798 0.197 RESID 19 (E): CB 29.401 29.401 29.452 -0.051 RESID 19 (E): H 8.274 8.274 8.005 0.269 RESID 20 (M): N 116.057 116.057 116.017 0.040 RESID 20 (M): HA 4.171 4.171 4.365 -0.194 RESID 20 (M): CA 56.651 56.651 55.630 1.020 RESID 20 (M): CB 34.798 34.798 33.578 1.220 RESID 20 (M): H 7.428 7.428 8.021 -0.593 RESID 21 (G): N 104.987 104.987 106.048 -1.061 RESID 21 (G): CA 44.857 44.857 44.715 0.142 RESID 21 (G): H 7.655 7.655 7.614 0.042 RESID 22 (F): N 123.944 123.944 119.011 4.933 RESID 22 (F): HA 4.841 4.841 4.568 0.273 RESID 22 (F): CA 56.627 56.627 58.949 -2.322 RESID 22 (F): CB 37.409 37.409 39.945 -2.536 RESID 22 (F): H 7.893 7.893 7.392 0.501 RESID 23 (C): N 119.030 119.030 114.444 4.586 RESID 23 (C): HA 3.883 3.883 4.315 -0.432 RESID 23 (C): CA 57.848 57.848 60.307 -2.459 RESID 23 (C): CB 28.368 28.368 27.294 1.073 RESID 23 (C): H 7.872 7.872 8.878 -1.006 RESID 24 (D): N 123.683 123.683 120.423 3.260 RESID 24 (D): HA 4.732 4.732 4.822 -0.090 RESID 24 (D): CA 52.560 52.560 54.079 -1.519 RESID 24 (D): CB 40.308 40.308 39.725 0.583 RESID 24 (D): H 9.239 9.239 8.577 0.662 RESID 25 (R): N 124.745 124.745 123.300 1.445 RESID 25 (R): HA 4.000 4.000 4.093 -0.093 RESID 25 (R): CA 60.689 60.689 59.276 1.413 RESID 25 (R): CB 31.249 31.249 29.455 1.794 RESID 25 (R): H 8.311 8.311 8.076 0.235 RESID 26 (Q): N 115.947 115.947 119.414 -3.467 RESID 26 (Q): HA 4.032 4.032 4.145 -0.113 RESID 26 (Q): CA 59.164 59.164 58.549 0.615 RESID 26 (Q): CB 28.241 28.241 27.944 0.297 RESID 26 (Q): H 8.305 8.305 8.326 -0.021 RESID 27 (L): N 124.102 124.102 121.362 2.740 RESID 27 (L): HA 4.020 4.020 3.986 0.034 RESID 27 (L): CA 57.684 57.684 58.011 -0.327 RESID 27 (L): CB 41.635 41.635 41.298 0.337 RESID 27 (L): H 7.650 7.650 7.574 0.076 RESID 28 (N): N 117.933 117.933 116.904 1.029 RESID 28 (N): HA 4.051 4.051 4.286 -0.235 RESID 28 (N): CA 55.899 55.899 55.906 -0.007 RESID 28 (N): CB 38.283 38.283 37.924 0.359 RESID 28 (N): H 8.593 8.593 8.259 0.334 RESID 29 (L): N 119.088 119.088 121.476 -2.388 RESID 29 (L): HA 4.029 4.029 4.172 -0.143 RESID 29 (L): CA 58.227 58.227 57.809 0.417 RESID 29 (L): CB 42.176 42.176 41.454 0.722 RESID 29 (L): H 8.255 8.255 7.520 0.735 RESID 30 (R): N 119.126 119.126 119.617 -0.491 RESID 30 (R): HA 3.975 3.975 4.115 -0.140 RESID 30 (R): CA 59.874 59.874 58.560 1.314 RESID 30 (R): CB 30.139 30.139 29.429 0.710 RESID 30 (R): H 7.658 7.658 7.886 -0.228 RESID 31 (L): N 119.791 119.791 120.627 -0.836 RESID 31 (L): HA 4.050 4.050 4.129 -0.079 RESID 31 (L): CA 57.591 57.591 57.364 0.227 RESID 31 (L): CB 42.692 42.692 41.200 1.492 RESID 31 (L): H 8.557 8.557 8.458 0.099 RESID 32 (L): N 121.080 121.080 120.238 0.842 RESID 32 (L): HA 3.473 3.473 3.853 -0.380 RESID 32 (L): CA 58.569 58.569 58.470 0.099 RESID 32 (L): CB 41.220 41.220 41.510 -0.290 RESID 32 (L): H 8.822 8.822 8.031 0.791 RESID 33 (K): N 116.581 116.581 116.513 0.068 RESID 33 (K): HA 3.623 3.623 4.177 -0.554 RESID 33 (K): CA 59.669 59.669 58.387 1.282 RESID 33 (K): CB 32.299 32.299 31.637 0.662 RESID 33 (K): H 7.510 7.510 7.729 -0.219 RESID 34 (K): N 121.781 121.781 118.695 3.086 RESID 34 (K): HA 3.798 3.798 4.081 -0.283 RESID 34 (K): CA 59.309 59.309 58.165 1.144 RESID 34 (K): CB 33.521 33.521 32.433 1.088 RESID 34 (K): H 7.915 7.915 7.622 0.292 RESID 35 (H): N 113.017 113.017 114.162 -1.145 RESID 35 (H): HA 4.778 4.778 4.627 0.151 RESID 35 (H): CA 55.537 55.537 56.124 -0.587 RESID 35 (H): CB 30.222 30.222 29.959 0.263 RESID 35 (H): H 7.662 7.662 8.028 -0.366 RESID 36 (N): N 119.419 119.419 116.280 3.139 RESID 36 (N): HA 4.255 4.255 4.412 -0.157 RESID 36 (N): CA 55.064 55.064 54.240 0.824 RESID 36 (N): CB 37.203 37.203 35.809 1.394 RESID 36 (N): H 7.781 7.781 7.981 -0.200 RESID 37 (Y): N 107.213 107.213 112.940 -5.727 RESID 37 (Y): HA 4.209 4.209 4.063 0.146 RESID 37 (Y): CA 60.808 60.808 59.342 1.466 RESID 37 (Y): CB 33.954 33.954 36.122 -2.168 RESID 37 (Y): H 9.103 9.103 8.926 0.177 RESID 38 (N): N 116.482 116.482 119.281 -2.799 RESID 38 (N): HA 4.815 4.815 4.986 -0.171 RESID 38 (N): CA 52.678 52.678 51.721 0.957 RESID 38 (N): CB 38.481 38.481 38.743 -0.262 RESID 38 (N): H 7.249 7.249 8.017 -0.768 RESID 39 (I): N 126.777 126.777 125.673 1.104 RESID 39 (I): HA 3.775 3.775 3.708 0.067 RESID 39 (I): CA 63.012 63.012 63.278 -0.266 RESID 39 (I): CB 38.437 38.437 38.260 0.177 RESID 39 (I): H 8.568 8.568 8.579 -0.011 RESID 40 (L): N 122.044 122.044 118.380 3.664 RESID 40 (L): HA 4.018 4.018 3.799 0.219 RESID 40 (L): CA 58.200 58.200 58.015 0.185 RESID 40 (L): CB 40.699 40.699 40.988 -0.289 RESID 40 (L): H 7.993 7.993 7.994 -0.001 RESID 41 (Q): N 119.421 119.421 116.825 2.596 RESID 41 (Q): HA 3.756 3.756 3.895 -0.139 RESID 41 (Q): CA 58.318 58.318 57.697 0.621 RESID 41 (Q): CB 28.104 28.104 27.843 0.261 RESID 41 (Q): H 7.555 7.555 7.580 -0.025 RESID 42 (V): N 119.806 119.806 121.620 -1.814 RESID 42 (V): HA 3.192 3.192 3.660 -0.468 RESID 42 (V): CA 67.354 67.354 66.963 0.391 RESID 42 (V): CB 31.545 31.545 31.626 -0.081 RESID 42 (V): H 7.454 7.454 8.184 -0.730 RESID 43 (V): N 118.511 118.511 118.765 -0.254 RESID 43 (V): HA 3.140 3.140 3.587 -0.447 RESID 43 (V): CA 66.968 66.968 66.453 0.515 RESID 43 (V): CB 31.767 31.767 30.661 1.106 RESID 43 (V): H 8.396 8.396 8.399 -0.003 RESID 44 (T): N 114.155 114.155 116.255 -2.100 RESID 44 (T): HA 3.673 3.673 3.866 -0.193 RESID 44 (T): CA 67.784 67.784 67.400 0.383 RESID 44 (T): CB 68.711 68.711 68.419 0.292 RESID 44 (T): H 7.767 7.767 7.520 0.247 RESID 45 (E): N 121.134 121.134 122.027 -0.893 RESID 45 (E): HA 4.042 4.042 4.149 -0.107 RESID 45 (E): CA 60.235 60.235 59.093 1.142 RESID 45 (E): CB 28.602 28.602 29.189 -0.587 RESID 45 (E): H 7.326 7.326 7.624 -0.298 RESID 46 (L): N 120.965 120.965 120.075 0.890 RESID 46 (L): HA 3.750 3.750 3.743 0.007 RESID 46 (L): CA 58.307 58.307 57.561 0.746 RESID 46 (L): CB 41.516 41.516 40.722 0.794 RESID 46 (L): H 8.362 8.362 7.758 0.604 RESID 47 (L): N 118.138 118.138 120.066 -1.928 RESID 47 (L): HA 4.184 4.184 4.170 0.014 RESID 47 (L): CA 57.227 57.227 59.100 -1.873 RESID 47 (L): CB 42.117 42.117 41.809 0.308 RESID 47 (L): H 8.200 8.200 8.500 -0.300 RESID 48 (Q): N 118.147 118.147 117.974 0.173 RESID 48 (Q): HA 4.196 4.196 3.984 0.212 RESID 48 (Q): CA 57.521 57.521 59.063 -1.542 RESID 48 (Q): CB 28.501 28.501 28.724 -0.223 RESID 48 (Q): H 7.643 7.643 7.733 -0.090 RESID 49 (L): N 119.709 119.709 119.897 -0.188 RESID 49 (L): HA 4.226 4.226 4.260 -0.034 RESID 49 (L): CA 56.336 56.336 57.709 -1.373 RESID 49 (L): CB 42.333 42.333 41.293 1.040 RESID 49 (L): H 7.966 7.966 8.528 -0.562 RESID 50 (N): N 117.058 117.058 116.566 0.492 RESID 50 (N): HA 4.731 4.731 4.564 0.167 RESID 50 (N): CA 53.671 53.671 55.365 -1.694 RESID 50 (N): CB 39.191 39.191 38.802 0.389 RESID 50 (N): H 7.930 7.930 8.192 -0.262 RESID 51 (N): N 119.097 119.097 117.597 1.500 RESID 51 (N): HA 4.806 4.806 4.607 0.199 RESID 51 (N): CA 53.435 53.435 54.755 -1.320 RESID 51 (N): CB 39.175 39.175 39.016 0.159 RESID 51 (N): H 8.114 8.114 8.149 -0.035 N HA C CA CB H RESID 3 (L): 3.098 0.095 ----- -0.473 0.177 0.289 RESID 4 (G): 4.272 ----- ----- 0.698 ----- 0.484 RESID 5 (S): 0.340 -0.283 ----- 0.761 -1.690 -0.073 RESID 6 (S): -0.088 -0.278 ----- 1.012 -0.368 -0.088 RESID 7 (E): -1.748 -0.051 ----- -1.061 0.064 -0.489 RESID 8 (D): 2.603 0.141 ----- -1.145 0.459 -0.275 RESID 9 (Q): 2.534 0.292 ----- -1.184 0.367 0.456 RESID 10 (T): -0.159 0.056 ----- 1.584 0.404 0.468 RESID 11 (A): 0.604 -0.052 ----- 1.081 -0.020 0.774 RESID 12 (A): 1.111 0.114 ----- 0.617 -0.148 0.479 RESID 13 (L): 0.440 0.825 ----- 1.342 0.785 0.895 RESID 14 (M): 0.901 0.599 ----- -1.700 -1.176 0.551 RESID 15 (A): 0.485 -0.040 ----- 0.070 -0.028 0.117 RESID 16 (H): 0.307 0.286 ----- 0.763 0.521 0.541 RESID 17 (L): 0.100 -0.073 ----- 0.562 -0.821 0.767 RESID 18 (F): 2.542 0.040 ----- 1.232 1.087 1.310 RESID 19 (E): 2.513 -0.054 ----- 0.197 -0.051 0.269 RESID 20 (M): 0.040 -0.194 ----- 1.020 1.220 -0.593 RESID 21 (G): -1.061 ----- ----- 0.142 ----- 0.042 RESID 22 (F): 4.933 0.273 ----- -2.322 -2.536 0.501 RESID 23 (C): 4.586 -0.432 ----- -2.459 1.073 -1.006 RESID 24 (D): 3.260 -0.090 ----- -1.519 0.583 0.662 RESID 25 (R): 1.445 -0.093 ----- 1.413 1.794 0.235 RESID 26 (Q): -3.467 -0.113 ----- 0.615 0.297 -0.021 RESID 27 (L): 2.740 0.034 ----- -0.327 0.337 0.076 RESID 28 (N): 1.029 -0.235 ----- -0.007 0.359 0.334 RESID 29 (L): -2.388 -0.143 ----- 0.417 0.722 0.735 RESID 30 (R): -0.491 -0.140 ----- 1.314 0.710 -0.228 RESID 31 (L): -0.836 -0.079 ----- 0.227 1.492 0.099 RESID 32 (L): 0.842 -0.380 ----- 0.099 -0.290 0.791 RESID 33 (K): 0.068 -0.554 ----- 1.282 0.662 -0.219 RESID 34 (K): 3.086 -0.283 ----- 1.144 1.088 0.292 RESID 35 (H): -1.145 0.151 ----- -0.587 0.263 -0.366 RESID 36 (N): 3.139 -0.157 ----- 0.824 1.394 -0.200 RESID 37 (Y): -5.727 0.146 ----- 1.466 -2.168 0.177 RESID 38 (N): -2.799 -0.171 ----- 0.957 -0.262 -0.768 RESID 39 (I): 1.104 0.067 ----- -0.266 0.177 -0.011 RESID 40 (L): 3.664 0.219 ----- 0.185 -0.289 -0.001 RESID 41 (Q): 2.596 -0.139 ----- 0.621 0.261 -0.025 RESID 42 (V): -1.814 -0.468 ----- 0.391 -0.081 -0.730 RESID 43 (V): -0.254 -0.447 ----- 0.515 1.106 -0.003 RESID 44 (T): -2.100 -0.193 ----- 0.383 0.292 0.247 RESID 45 (E): -0.893 -0.107 ----- 1.142 -0.587 -0.298 RESID 46 (L): 0.890 0.007 ----- 0.746 0.794 0.604 RESID 47 (L): -1.928 0.014 ----- -1.873 0.308 -0.300 RESID 48 (Q): 0.173 0.212 ----- -1.542 -0.223 -0.090 RESID 49 (L): -0.188 -0.034 ----- -1.373 1.040 -0.562 RESID 50 (N): 0.492 0.167 ----- -1.694 0.389 -0.262 RESID 51 (N): 1.500 0.199 ----- -1.320 0.159 -0.035 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 49 Average Difference: -0.619 +/- 2.173 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 52 Average Difference: 0.036 +/- 0.260 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: 1.094 ppm Count: 50 Average Difference: -0.099 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 48 Average Difference: -0.192 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 49 Average Difference: -0.113 +/- 0.478 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.458 0.271 RESID 2 (P): CA 63.151 63.151 63.426 -0.275 RESID 2 (P): CB 32.357 32.357 32.278 0.079 RESID 3 (L): N 122.408 122.408 121.510 0.898 RESID 3 (L): HA 4.356 4.356 4.400 -0.044 RESID 3 (L): CA 55.432 55.432 54.642 0.790 RESID 3 (L): CB 42.314 42.314 42.738 -0.424 RESID 3 (L): H 8.542 8.542 7.614 0.928 RESID 4 (G): N 109.946 109.946 109.404 0.542 RESID 4 (G): CA 45.294 45.294 44.904 0.390 RESID 4 (G): H 8.406 8.406 8.572 -0.166 RESID 5 (S): N 115.532 115.532 116.099 -0.567 RESID 5 (S): HA 4.501 4.501 4.274 0.227 RESID 5 (S): CA 58.036 58.036 58.803 -0.767 RESID 5 (S): CB 64.169 64.169 62.575 1.594 RESID 5 (S): H 8.216 8.216 8.510 -0.294 RESID 6 (S): N 117.955 117.955 116.806 1.149 RESID 6 (S): HA 4.420 4.420 4.648 -0.228 RESID 6 (S): CA 58.902 58.902 57.252 1.649 RESID 6 (S): CB 63.798 63.798 64.748 -0.949 RESID 6 (S): H 8.460 8.460 7.977 0.483 RESID 7 (E): N 122.747 122.747 127.251 -4.504 RESID 7 (E): HA 4.025 4.025 4.046 -0.021 RESID 7 (E): CA 58.068 58.068 58.967 -0.899 RESID 7 (E): CB 29.753 29.753 29.724 0.029 RESID 7 (E): H 8.550 8.550 9.143 -0.593 RESID 8 (D): N 120.868 120.868 118.757 2.111 RESID 8 (D): HA 4.495 4.495 4.334 0.161 RESID 8 (D): CA 55.590 55.590 56.902 -1.312 RESID 8 (D): CB 40.662 40.662 40.362 0.300 RESID 8 (D): H 8.293 8.293 8.583 -0.290 RESID 9 (Q): N 121.706 121.706 118.907 2.799 RESID 9 (Q): HA 4.335 4.335 3.951 0.384 RESID 9 (Q): CA 57.493 57.493 59.176 -1.683 RESID 9 (Q): CB 28.739 28.739 28.610 0.129 RESID 9 (Q): H 8.290 8.290 7.688 0.602 RESID 10 (T): N 115.700 115.700 115.602 0.098 RESID 10 (T): HA 3.802 3.802 3.766 0.036 RESID 10 (T): CA 67.728 67.728 66.155 1.573 RESID 10 (T): CB 68.615 68.615 68.433 0.182 RESID 10 (T): H 8.193 8.193 7.741 0.452 RESID 11 (A): N 123.074 123.074 122.340 0.734 RESID 11 (A): HA 4.029 4.029 4.155 -0.126 RESID 11 (A): CA 55.685 55.685 54.540 1.145 RESID 11 (A): CB 17.965 17.965 17.961 0.004 RESID 11 (A): H 8.242 8.242 7.448 0.794 RESID 12 (A): N 121.630 121.630 121.164 0.466 RESID 12 (A): HA 4.174 4.174 4.064 0.110 RESID 12 (A): CA 54.962 54.962 54.348 0.614 RESID 12 (A): CB 18.209 18.209 18.419 -0.210 RESID 12 (A): H 7.994 7.994 7.597 0.397 RESID 13 (L): N 118.959 118.959 118.799 0.160 RESID 13 (L): HA 4.180 4.180 3.432 0.748 RESID 13 (L): CA 58.084 58.084 56.980 1.104 RESID 13 (L): CB 42.138 42.138 41.596 0.542 RESID 13 (L): H 8.084 8.084 7.358 0.726 RESID 14 (M): N 118.344 118.344 117.310 1.034 RESID 14 (M): HA 4.251 4.251 3.568 0.683 RESID 14 (M): CA 57.168 57.168 58.835 -1.667 RESID 14 (M): CB 30.824 30.824 31.895 -1.071 RESID 14 (M): H 8.735 8.735 8.294 0.441 RESID 15 (A): N 121.078 121.078 120.021 1.057 RESID 15 (A): HA 4.132 4.132 4.147 -0.015 RESID 15 (A): CA 55.284 55.284 54.489 0.795 RESID 15 (A): CB 17.851 17.851 18.143 -0.292 RESID 15 (A): H 7.934 7.934 7.683 0.251 RESID 16 (H): N 117.529 117.529 116.726 0.803 RESID 16 (H): HA 4.540 4.540 4.334 0.206 RESID 16 (H): CA 58.801 58.801 57.771 1.030 RESID 16 (H): CB 29.589 29.589 29.189 0.400 RESID 16 (H): H 7.779 7.779 7.639 0.140 RESID 17 (L): N 118.416 118.416 118.817 -0.401 RESID 17 (L): HA 4.193 4.193 4.291 -0.098 RESID 17 (L): CA 58.663 58.663 57.985 0.678 RESID 17 (L): CB 41.036 41.036 41.890 -0.854 RESID 17 (L): H 8.108 8.108 7.112 0.996 RESID 18 (F): N 120.735 120.735 118.286 2.449 RESID 18 (F): HA 4.238 4.238 4.186 0.052 RESID 18 (F): CA 60.141 60.141 59.429 0.712 RESID 18 (F): CB 38.486 38.486 37.490 0.996 RESID 18 (F): H 8.671 8.671 7.566 1.105 RESID 19 (E): N 120.792 120.792 118.248 2.544 RESID 19 (E): HA 4.048 4.048 4.128 -0.080 RESID 19 (E): CA 58.995 58.995 58.684 0.311 RESID 19 (E): CB 29.401 29.401 29.405 -0.005 RESID 19 (E): H 8.274 8.274 7.765 0.509 RESID 20 (M): N 116.057 116.057 116.150 -0.093 RESID 20 (M): HA 4.171 4.171 4.332 -0.161 RESID 20 (M): CA 56.651 56.651 55.660 0.991 RESID 20 (M): CB 34.798 34.798 33.301 1.497 RESID 20 (M): H 7.428 7.428 8.062 -0.633 RESID 21 (G): N 104.987 104.987 104.518 0.469 RESID 21 (G): CA 44.857 44.857 44.859 -0.002 RESID 21 (G): H 7.655 7.655 7.717 -0.062 RESID 22 (F): N 123.944 123.944 120.635 3.309 RESID 22 (F): HA 4.841 4.841 4.466 0.375 RESID 22 (F): CA 56.627 56.627 60.283 -3.656 RESID 22 (F): CB 37.409 37.409 39.856 -2.447 RESID 22 (F): H 7.893 7.893 7.490 0.403 RESID 23 (C): N 119.030 119.030 116.972 2.058 RESID 23 (C): HA 3.883 3.883 4.220 -0.337 RESID 23 (C): CA 57.848 57.848 59.495 -1.647 RESID 23 (C): CB 28.368 28.368 25.617 2.751 RESID 23 (C): H 7.872 7.872 8.692 -0.820 RESID 24 (D): N 123.683 123.683 120.984 2.699 RESID 24 (D): HA 4.732 4.732 4.959 -0.227 RESID 24 (D): CA 52.560 52.560 53.925 -1.365 RESID 24 (D): CB 40.308 40.308 41.551 -1.243 RESID 24 (D): H 9.239 9.239 8.573 0.666 RESID 25 (R): N 124.745 124.745 124.153 0.592 RESID 25 (R): HA 4.000 4.000 4.226 -0.226 RESID 25 (R): CA 60.689 60.689 59.190 1.499 RESID 25 (R): CB 31.249 31.249 29.413 1.836 RESID 25 (R): H 8.311 8.311 8.803 -0.492 RESID 26 (Q): N 115.947 115.947 118.799 -2.852 RESID 26 (Q): HA 4.032 4.032 4.172 -0.140 RESID 26 (Q): CA 59.164 59.164 58.525 0.639 RESID 26 (Q): CB 28.241 28.241 28.226 0.015 RESID 26 (Q): H 8.305 8.305 8.471 -0.166 RESID 27 (L): N 124.102 124.102 121.787 2.315 RESID 27 (L): HA 4.020 4.020 3.975 0.045 RESID 27 (L): CA 57.684 57.684 57.996 -0.312 RESID 27 (L): CB 41.635 41.635 41.114 0.521 RESID 27 (L): H 7.650 7.650 8.221 -0.571 RESID 28 (N): N 117.933 117.933 116.709 1.224 RESID 28 (N): HA 4.051 4.051 4.300 -0.249 RESID 28 (N): CA 55.899 55.899 55.948 -0.049 RESID 28 (N): CB 38.283 38.283 37.950 0.333 RESID 28 (N): H 8.593 8.593 8.129 0.464 RESID 29 (L): N 119.088 119.088 121.587 -2.499 RESID 29 (L): HA 4.029 4.029 4.201 -0.172 RESID 29 (L): CA 58.227 58.227 57.707 0.520 RESID 29 (L): CB 42.176 42.176 41.505 0.671 RESID 29 (L): H 8.255 8.255 7.489 0.766 RESID 30 (R): N 119.126 119.126 119.612 -0.486 RESID 30 (R): HA 3.975 3.975 4.114 -0.139 RESID 30 (R): CA 59.874 59.874 58.614 1.260 RESID 30 (R): CB 30.139 30.139 29.472 0.667 RESID 30 (R): H 7.658 7.658 8.242 -0.584 RESID 31 (L): N 119.791 119.791 120.693 -0.902 RESID 31 (L): HA 4.050 4.050 4.138 -0.088 RESID 31 (L): CA 57.591 57.591 57.112 0.479 RESID 31 (L): CB 42.692 42.692 41.301 1.391 RESID 31 (L): H 8.557 8.557 8.434 0.123 RESID 32 (L): N 121.080 121.080 120.312 0.768 RESID 32 (L): HA 3.473 3.473 3.845 -0.372 RESID 32 (L): CA 58.569 58.569 58.463 0.106 RESID 32 (L): CB 41.220 41.220 41.516 -0.296 RESID 32 (L): H 8.822 8.822 7.832 0.990 RESID 33 (K): N 116.581 116.581 116.859 -0.278 RESID 33 (K): HA 3.623 3.623 4.181 -0.558 RESID 33 (K): CA 59.669 59.669 58.342 1.327 RESID 33 (K): CB 32.299 32.299 31.619 0.680 RESID 33 (K): H 7.510 7.510 7.704 -0.194 RESID 34 (K): N 121.781 121.781 118.268 3.513 RESID 34 (K): HA 3.798 3.798 4.064 -0.266 RESID 34 (K): CA 59.309 59.309 58.262 1.047 RESID 34 (K): CB 33.521 33.521 32.432 1.089 RESID 34 (K): H 7.915 7.915 7.383 0.532 RESID 35 (H): N 113.017 113.017 113.983 -0.966 RESID 35 (H): HA 4.778 4.778 4.654 0.124 RESID 35 (H): CA 55.537 55.537 56.015 -0.478 RESID 35 (H): CB 30.222 30.222 30.035 0.187 RESID 35 (H): H 7.662 7.662 7.989 -0.327 RESID 36 (N): N 119.419 119.419 116.384 3.035 RESID 36 (N): HA 4.255 4.255 4.401 -0.146 RESID 36 (N): CA 55.064 55.064 54.276 0.788 RESID 36 (N): CB 37.203 37.203 35.870 1.333 RESID 36 (N): H 7.781 7.781 7.992 -0.211 RESID 37 (Y): N 107.213 107.213 112.966 -5.753 RESID 37 (Y): HA 4.209 4.209 4.072 0.137 RESID 37 (Y): CA 60.808 60.808 59.238 1.570 RESID 37 (Y): CB 33.954 33.954 36.228 -2.274 RESID 37 (Y): H 9.103 9.103 8.904 0.199 RESID 38 (N): N 116.482 116.482 119.137 -2.655 RESID 38 (N): HA 4.815 4.815 4.995 -0.180 RESID 38 (N): CA 52.678 52.678 51.307 1.371 RESID 38 (N): CB 38.481 38.481 38.462 0.019 RESID 38 (N): H 7.249 7.249 7.976 -0.727 RESID 39 (I): N 126.777 126.777 125.710 1.067 RESID 39 (I): HA 3.775 3.775 3.702 0.073 RESID 39 (I): CA 63.012 63.012 62.991 0.021 RESID 39 (I): CB 38.437 38.437 38.273 0.164 RESID 39 (I): H 8.568 8.568 8.547 0.021 RESID 40 (L): N 122.044 122.044 119.130 2.914 RESID 40 (L): HA 4.018 4.018 3.799 0.219 RESID 40 (L): CA 58.200 58.200 58.105 0.095 RESID 40 (L): CB 40.699 40.699 40.871 -0.172 RESID 40 (L): H 7.993 7.993 7.832 0.161 RESID 41 (Q): N 119.421 119.421 116.459 2.962 RESID 41 (Q): HA 3.756 3.756 3.898 -0.142 RESID 41 (Q): CA 58.318 58.318 57.881 0.437 RESID 41 (Q): CB 28.104 28.104 27.646 0.458 RESID 41 (Q): H 7.555 7.555 7.498 0.057 RESID 42 (V): N 119.806 119.806 120.989 -1.183 RESID 42 (V): HA 3.192 3.192 3.654 -0.462 RESID 42 (V): CA 67.354 67.354 66.925 0.429 RESID 42 (V): CB 31.545 31.545 31.492 0.053 RESID 42 (V): H 7.454 7.454 8.097 -0.643 RESID 43 (V): N 118.511 118.511 118.981 -0.470 RESID 43 (V): HA 3.140 3.140 3.542 -0.402 RESID 43 (V): CA 66.968 66.968 66.847 0.121 RESID 43 (V): CB 31.767 31.767 31.489 0.278 RESID 43 (V): H 8.396 8.396 8.689 -0.293 RESID 44 (T): N 114.155 114.155 115.202 -1.047 RESID 44 (T): HA 3.673 3.673 3.996 -0.323 RESID 44 (T): CA 67.784 67.784 66.600 1.184 RESID 44 (T): CB 68.711 68.711 68.075 0.636 RESID 44 (T): H 7.767 7.767 7.599 0.168 RESID 45 (E): N 121.134 121.134 122.480 -1.346 RESID 45 (E): HA 4.042 4.042 4.150 -0.108 RESID 45 (E): CA 60.235 60.235 59.438 0.797 RESID 45 (E): CB 28.602 28.602 29.503 -0.901 RESID 45 (E): H 7.326 7.326 7.734 -0.408 RESID 46 (L): N 120.965 120.965 120.125 0.840 RESID 46 (L): HA 3.750 3.750 3.845 -0.095 RESID 46 (L): CA 58.307 58.307 57.843 0.464 RESID 46 (L): CB 41.516 41.516 40.592 0.924 RESID 46 (L): H 8.362 8.362 7.888 0.474 RESID 47 (L): N 118.138 118.138 119.638 -1.500 RESID 47 (L): HA 4.184 4.184 4.214 -0.030 RESID 47 (L): CA 57.227 57.227 58.404 -1.177 RESID 47 (L): CB 42.117 42.117 41.931 0.186 RESID 47 (L): H 8.200 8.200 7.773 0.427 RESID 48 (Q): N 118.147 118.147 118.527 -0.380 RESID 48 (Q): HA 4.196 4.196 3.969 0.227 RESID 48 (Q): CA 57.521 57.521 59.223 -1.702 RESID 48 (Q): CB 28.501 28.501 28.613 -0.113 RESID 48 (Q): H 7.643 7.643 7.938 -0.295 RESID 49 (L): N 119.709 119.709 119.751 -0.042 RESID 49 (L): HA 4.226 4.226 4.097 0.129 RESID 49 (L): CA 56.336 56.336 58.033 -1.697 RESID 49 (L): CB 42.333 42.333 41.569 0.764 RESID 49 (L): H 7.966 7.966 8.655 -0.689 RESID 50 (N): N 117.058 117.058 117.293 -0.235 RESID 50 (N): HA 4.731 4.731 4.621 0.110 RESID 50 (N): CA 53.671 53.671 55.165 -1.494 RESID 50 (N): CB 39.191 39.191 38.618 0.573 RESID 50 (N): H 7.930 7.930 7.787 0.143 RESID 51 (N): N 119.097 119.097 117.033 2.064 RESID 51 (N): HA 4.806 4.806 4.677 0.129 RESID 51 (N): CA 53.435 53.435 54.014 -0.579 RESID 51 (N): CB 39.175 39.175 38.674 0.501 RESID 51 (N): H 8.114 8.114 7.964 0.150 N HA C CA CB H RESID 3 (L): 0.898 -0.044 ----- 0.790 -0.424 0.928 RESID 4 (G): 0.542 ----- ----- 0.390 ----- -0.166 RESID 5 (S): -0.567 0.227 ----- -0.767 1.594 -0.294 RESID 6 (S): 1.149 -0.228 ----- 1.649 -0.949 0.483 RESID 7 (E): -4.504 -0.021 ----- -0.899 0.029 -0.593 RESID 8 (D): 2.111 0.161 ----- -1.312 0.300 -0.290 RESID 9 (Q): 2.799 0.384 ----- -1.683 0.129 0.602 RESID 10 (T): 0.098 0.036 ----- 1.573 0.182 0.452 RESID 11 (A): 0.734 -0.126 ----- 1.145 0.004 0.794 RESID 12 (A): 0.466 0.110 ----- 0.614 -0.210 0.397 RESID 13 (L): 0.160 0.748 ----- 1.104 0.542 0.726 RESID 14 (M): 1.034 0.683 ----- -1.667 -1.071 0.441 RESID 15 (A): 1.057 -0.015 ----- 0.795 -0.292 0.251 RESID 16 (H): 0.803 0.206 ----- 1.030 0.400 0.140 RESID 17 (L): -0.401 -0.098 ----- 0.678 -0.854 0.996 RESID 18 (F): 2.449 0.052 ----- 0.712 0.996 1.105 RESID 19 (E): 2.544 -0.080 ----- 0.311 -0.005 0.509 RESID 20 (M): -0.093 -0.161 ----- 0.991 1.497 -0.633 RESID 21 (G): 0.469 ----- ----- -0.002 ----- -0.062 RESID 22 (F): 3.309 0.375 ----- -3.656 -2.447 0.403 RESID 23 (C): 2.058 -0.337 ----- -1.647 2.751 -0.820 RESID 24 (D): 2.699 -0.227 ----- -1.365 -1.243 0.666 RESID 25 (R): 0.592 -0.226 ----- 1.499 1.836 -0.492 RESID 26 (Q): -2.852 -0.140 ----- 0.639 0.015 -0.166 RESID 27 (L): 2.315 0.045 ----- -0.312 0.521 -0.571 RESID 28 (N): 1.224 -0.249 ----- -0.049 0.333 0.464 RESID 29 (L): -2.499 -0.172 ----- 0.520 0.671 0.766 RESID 30 (R): -0.486 -0.139 ----- 1.260 0.667 -0.584 RESID 31 (L): -0.902 -0.088 ----- 0.479 1.391 0.123 RESID 32 (L): 0.768 -0.372 ----- 0.106 -0.296 0.990 RESID 33 (K): -0.278 -0.558 ----- 1.327 0.680 -0.194 RESID 34 (K): 3.513 -0.266 ----- 1.047 1.089 0.532 RESID 35 (H): -0.966 0.124 ----- -0.478 0.187 -0.327 RESID 36 (N): 3.035 -0.146 ----- 0.788 1.333 -0.211 RESID 37 (Y): -5.753 0.137 ----- 1.570 -2.274 0.199 RESID 38 (N): -2.655 -0.180 ----- 1.371 0.019 -0.727 RESID 39 (I): 1.067 0.073 ----- 0.021 0.164 0.021 RESID 40 (L): 2.914 0.219 ----- 0.095 -0.172 0.161 RESID 41 (Q): 2.962 -0.142 ----- 0.437 0.458 0.057 RESID 42 (V): -1.183 -0.462 ----- 0.429 0.053 -0.643 RESID 43 (V): -0.470 -0.402 ----- 0.121 0.278 -0.293 RESID 44 (T): -1.047 -0.323 ----- 1.184 0.636 0.168 RESID 45 (E): -1.346 -0.108 ----- 0.797 -0.901 -0.408 RESID 46 (L): 0.840 -0.095 ----- 0.464 0.924 0.474 RESID 47 (L): -1.500 -0.030 ----- -1.177 0.186 0.427 RESID 48 (Q): -0.380 0.227 ----- -1.702 -0.113 -0.295 RESID 49 (L): -0.042 0.129 ----- -1.697 0.764 -0.689 RESID 50 (N): -0.235 0.110 ----- -1.494 0.573 0.143 RESID 51 (N): 2.064 0.129 ----- -0.579 0.501 0.150 DATA CS_STAT_INFO N RMS: 1.972 ppm Count: 49 Average Difference: -0.378 +/- 1.956 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 52 Average Difference: 0.029 +/- 0.263 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: 1.137 ppm Count: 50 Average Difference: -0.104 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 48 Average Difference: -0.219 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 49 Average Difference: -0.104 +/- 0.519 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.885 -0.156 RESID 2 (P): CA 63.151 63.151 62.566 0.585 RESID 2 (P): CB 32.357 32.357 33.266 -0.909 RESID 3 (L): N 122.408 122.408 118.663 3.745 RESID 3 (L): HA 4.356 4.356 4.726 -0.370 RESID 3 (L): CA 55.432 55.432 55.574 -0.142 RESID 3 (L): CB 42.314 42.314 43.268 -0.954 RESID 3 (L): H 8.542 8.542 8.849 -0.307 RESID 4 (G): N 109.946 109.946 108.807 1.139 RESID 4 (G): CA 45.294 45.294 44.330 0.964 RESID 4 (G): H 8.406 8.406 7.926 0.480 RESID 5 (S): N 115.532 115.532 119.493 -3.961 RESID 5 (S): HA 4.501 4.501 4.706 -0.205 RESID 5 (S): CA 58.036 58.036 58.065 -0.029 RESID 5 (S): CB 64.169 64.169 63.790 0.379 RESID 5 (S): H 8.216 8.216 8.236 -0.020 RESID 6 (S): N 117.955 117.955 120.867 -2.912 RESID 6 (S): HA 4.420 4.420 4.718 -0.298 RESID 6 (S): CA 58.902 58.902 57.916 0.986 RESID 6 (S): CB 63.798 63.798 64.944 -1.145 RESID 6 (S): H 8.460 8.460 8.650 -0.190 RESID 7 (E): N 122.747 122.747 127.062 -4.315 RESID 7 (E): HA 4.025 4.025 4.207 -0.182 RESID 7 (E): CA 58.068 58.068 57.850 0.218 RESID 7 (E): CB 29.753 29.753 30.022 -0.269 RESID 7 (E): H 8.550 8.550 8.945 -0.395 RESID 8 (D): N 120.868 120.868 119.830 1.038 RESID 8 (D): HA 4.495 4.495 4.318 0.177 RESID 8 (D): CA 55.590 55.590 56.935 -1.345 RESID 8 (D): CB 40.662 40.662 40.828 -0.166 RESID 8 (D): H 8.293 8.293 8.164 0.129 RESID 9 (Q): N 121.706 121.706 118.002 3.704 RESID 9 (Q): HA 4.335 4.335 4.064 0.271 RESID 9 (Q): CA 57.493 57.493 58.873 -1.379 RESID 9 (Q): CB 28.739 28.739 28.237 0.502 RESID 9 (Q): H 8.290 8.290 8.079 0.211 RESID 10 (T): N 115.700 115.700 116.087 -0.387 RESID 10 (T): HA 3.802 3.802 3.791 0.011 RESID 10 (T): CA 67.728 67.728 66.230 1.498 RESID 10 (T): CB 68.615 68.615 68.399 0.216 RESID 10 (T): H 8.193 8.193 7.599 0.594 RESID 11 (A): N 123.074 123.074 121.951 1.123 RESID 11 (A): HA 4.029 4.029 4.078 -0.049 RESID 11 (A): CA 55.685 55.685 54.804 0.881 RESID 11 (A): CB 17.965 17.965 18.175 -0.210 RESID 11 (A): H 8.242 8.242 7.553 0.688 RESID 12 (A): N 121.630 121.630 121.264 0.366 RESID 12 (A): HA 4.174 4.174 4.077 0.097 RESID 12 (A): CA 54.962 54.962 54.344 0.618 RESID 12 (A): CB 18.209 18.209 18.365 -0.156 RESID 12 (A): H 7.994 7.994 7.508 0.486 RESID 13 (L): N 118.959 118.959 119.299 -0.340 RESID 13 (L): HA 4.180 4.180 3.878 0.302 RESID 13 (L): CA 58.084 58.084 57.542 0.542 RESID 13 (L): CB 42.138 42.138 41.493 0.645 RESID 13 (L): H 8.084 8.084 7.648 0.436 RESID 14 (M): N 118.344 118.344 115.182 3.162 RESID 14 (M): HA 4.251 4.251 3.751 0.500 RESID 14 (M): CA 57.168 57.168 58.136 -0.968 RESID 14 (M): CB 30.824 30.824 31.764 -0.940 RESID 14 (M): H 8.735 8.735 7.705 1.030 RESID 15 (A): N 121.078 121.078 121.195 -0.117 RESID 15 (A): HA 4.132 4.132 4.251 -0.119 RESID 15 (A): CA 55.284 55.284 54.986 0.298 RESID 15 (A): CB 17.851 17.851 17.857 -0.006 RESID 15 (A): H 7.934 7.934 7.862 0.072 RESID 16 (H): N 117.529 117.529 116.476 1.053 RESID 16 (H): HA 4.540 4.540 4.360 0.180 RESID 16 (H): CA 58.801 58.801 58.639 0.162 RESID 16 (H): CB 29.589 29.589 29.443 0.146 RESID 16 (H): H 7.779 7.779 7.401 0.378 RESID 17 (L): N 118.416 118.416 118.990 -0.574 RESID 17 (L): HA 4.193 4.193 4.279 -0.086 RESID 17 (L): CA 58.663 58.663 57.898 0.765 RESID 17 (L): CB 41.036 41.036 41.952 -0.916 RESID 17 (L): H 8.108 8.108 7.337 0.771 RESID 18 (F): N 120.735 120.735 118.215 2.520 RESID 18 (F): HA 4.238 4.238 4.186 0.052 RESID 18 (F): CA 60.141 60.141 59.945 0.196 RESID 18 (F): CB 38.486 38.486 37.621 0.865 RESID 18 (F): H 8.671 8.671 7.904 0.767 RESID 19 (E): N 120.792 120.792 118.034 2.758 RESID 19 (E): HA 4.048 4.048 4.148 -0.100 RESID 19 (E): CA 58.995 58.995 58.536 0.459 RESID 19 (E): CB 29.401 29.401 29.518 -0.117 RESID 19 (E): H 8.274 8.274 7.779 0.495 RESID 20 (M): N 116.057 116.057 116.363 -0.306 RESID 20 (M): HA 4.171 4.171 4.324 -0.153 RESID 20 (M): CA 56.651 56.651 55.453 1.198 RESID 20 (M): CB 34.798 34.798 33.128 1.670 RESID 20 (M): H 7.428 7.428 8.064 -0.636 RESID 21 (G): N 104.987 104.987 104.438 0.549 RESID 21 (G): CA 44.857 44.857 44.854 0.003 RESID 21 (G): H 7.655 7.655 7.714 -0.059 RESID 22 (F): N 123.944 123.944 120.360 3.584 RESID 22 (F): HA 4.841 4.841 4.543 0.298 RESID 22 (F): CA 56.627 56.627 59.477 -2.850 RESID 22 (F): CB 37.409 37.409 39.864 -2.455 RESID 22 (F): H 7.893 7.893 7.291 0.602 RESID 23 (C): N 119.030 119.030 117.811 1.219 RESID 23 (C): HA 3.883 3.883 4.355 -0.472 RESID 23 (C): CA 57.848 57.848 60.265 -2.417 RESID 23 (C): CB 28.368 28.368 26.463 1.905 RESID 23 (C): H 7.872 7.872 8.863 -0.991 RESID 24 (D): N 123.683 123.683 120.907 2.776 RESID 24 (D): HA 4.732 4.732 4.995 -0.263 RESID 24 (D): CA 52.560 52.560 53.945 -1.385 RESID 24 (D): CB 40.308 40.308 41.309 -1.001 RESID 24 (D): H 9.239 9.239 8.877 0.362 RESID 25 (R): N 124.745 124.745 122.134 2.611 RESID 25 (R): HA 4.000 4.000 4.518 -0.518 RESID 25 (R): CA 60.689 60.689 59.172 1.516 RESID 25 (R): CB 31.249 31.249 29.735 1.514 RESID 25 (R): H 8.311 8.311 8.642 -0.331 RESID 26 (Q): N 115.947 115.947 118.691 -2.744 RESID 26 (Q): HA 4.032 4.032 4.119 -0.087 RESID 26 (Q): CA 59.164 59.164 58.494 0.670 RESID 26 (Q): CB 28.241 28.241 28.129 0.112 RESID 26 (Q): H 8.305 8.305 8.204 0.101 RESID 27 (L): N 124.102 124.102 121.302 2.800 RESID 27 (L): HA 4.020 4.020 3.941 0.079 RESID 27 (L): CA 57.684 57.684 58.010 -0.326 RESID 27 (L): CB 41.635 41.635 41.699 -0.064 RESID 27 (L): H 7.650 7.650 7.780 -0.130 RESID 28 (N): N 117.933 117.933 117.535 0.398 RESID 28 (N): HA 4.051 4.051 4.261 -0.210 RESID 28 (N): CA 55.899 55.899 56.089 -0.190 RESID 28 (N): CB 38.283 38.283 37.979 0.304 RESID 28 (N): H 8.593 8.593 8.128 0.465 RESID 29 (L): N 119.088 119.088 121.130 -2.042 RESID 29 (L): HA 4.029 4.029 4.159 -0.130 RESID 29 (L): CA 58.227 58.227 57.581 0.646 RESID 29 (L): CB 42.176 42.176 41.461 0.715 RESID 29 (L): H 8.255 8.255 7.460 0.795 RESID 30 (R): N 119.126 119.126 119.825 -0.699 RESID 30 (R): HA 3.975 3.975 4.095 -0.120 RESID 30 (R): CA 59.874 59.874 58.626 1.248 RESID 30 (R): CB 30.139 30.139 29.415 0.724 RESID 30 (R): H 7.658 7.658 8.069 -0.411 RESID 31 (L): N 119.791 119.791 120.538 -0.747 RESID 31 (L): HA 4.050 4.050 4.152 -0.102 RESID 31 (L): CA 57.591 57.591 57.020 0.571 RESID 31 (L): CB 42.692 42.692 41.337 1.355 RESID 31 (L): H 8.557 8.557 8.458 0.099 RESID 32 (L): N 121.080 121.080 120.191 0.889 RESID 32 (L): HA 3.473 3.473 3.810 -0.337 RESID 32 (L): CA 58.569 58.569 58.457 0.112 RESID 32 (L): CB 41.220 41.220 41.488 -0.268 RESID 32 (L): H 8.822 8.822 7.826 0.996 RESID 33 (K): N 116.581 116.581 116.642 -0.061 RESID 33 (K): HA 3.623 3.623 4.162 -0.539 RESID 33 (K): CA 59.669 59.669 58.812 0.856 RESID 33 (K): CB 32.299 32.299 31.901 0.399 RESID 33 (K): H 7.510 7.510 7.704 -0.194 RESID 34 (K): N 121.781 121.781 118.339 3.442 RESID 34 (K): HA 3.798 3.798 4.060 -0.262 RESID 34 (K): CA 59.309 59.309 58.263 1.046 RESID 34 (K): CB 33.521 33.521 32.582 0.939 RESID 34 (K): H 7.915 7.915 7.376 0.539 RESID 35 (H): N 113.017 113.017 113.757 -0.740 RESID 35 (H): HA 4.778 4.778 4.658 0.120 RESID 35 (H): CA 55.537 55.537 55.964 -0.427 RESID 35 (H): CB 30.222 30.222 29.732 0.490 RESID 35 (H): H 7.662 7.662 7.892 -0.230 RESID 36 (N): N 119.419 119.419 116.235 3.184 RESID 36 (N): HA 4.255 4.255 4.449 -0.194 RESID 36 (N): CA 55.064 55.064 54.106 0.958 RESID 36 (N): CB 37.203 37.203 36.209 0.994 RESID 36 (N): H 7.781 7.781 7.964 -0.183 RESID 37 (Y): N 107.213 107.213 112.228 -5.015 RESID 37 (Y): HA 4.209 4.209 4.100 0.109 RESID 37 (Y): CA 60.808 60.808 59.670 1.138 RESID 37 (Y): CB 33.954 33.954 36.165 -2.211 RESID 37 (Y): H 9.103 9.103 8.715 0.388 RESID 38 (N): N 116.482 116.482 118.518 -2.036 RESID 38 (N): HA 4.815 4.815 4.993 -0.178 RESID 38 (N): CA 52.678 52.678 51.503 1.175 RESID 38 (N): CB 38.481 38.481 39.033 -0.552 RESID 38 (N): H 7.249 7.249 7.963 -0.714 RESID 39 (I): N 126.777 126.777 125.281 1.496 RESID 39 (I): HA 3.775 3.775 3.673 0.102 RESID 39 (I): CA 63.012 63.012 63.433 -0.421 RESID 39 (I): CB 38.437 38.437 38.294 0.143 RESID 39 (I): H 8.568 8.568 8.566 0.002 RESID 40 (L): N 122.044 122.044 117.570 4.474 RESID 40 (L): HA 4.018 4.018 3.828 0.190 RESID 40 (L): CA 58.200 58.200 58.094 0.106 RESID 40 (L): CB 40.699 40.699 41.030 -0.331 RESID 40 (L): H 7.993 7.993 7.953 0.040 RESID 41 (Q): N 119.421 119.421 116.727 2.694 RESID 41 (Q): HA 3.756 3.756 3.920 -0.164 RESID 41 (Q): CA 58.318 58.318 57.679 0.639 RESID 41 (Q): CB 28.104 28.104 27.566 0.538 RESID 41 (Q): H 7.555 7.555 7.531 0.024 RESID 42 (V): N 119.806 119.806 120.886 -1.080 RESID 42 (V): HA 3.192 3.192 3.629 -0.437 RESID 42 (V): CA 67.354 67.354 66.945 0.409 RESID 42 (V): CB 31.545 31.545 31.490 0.055 RESID 42 (V): H 7.454 7.454 8.087 -0.633 RESID 43 (V): N 118.511 118.511 118.664 -0.153 RESID 43 (V): HA 3.140 3.140 3.542 -0.402 RESID 43 (V): CA 66.968 66.968 67.045 -0.077 RESID 43 (V): CB 31.767 31.767 31.527 0.239 RESID 43 (V): H 8.396 8.396 8.490 -0.094 RESID 44 (T): N 114.155 114.155 115.358 -1.203 RESID 44 (T): HA 3.673 3.673 3.934 -0.261 RESID 44 (T): CA 67.784 67.784 67.218 0.566 RESID 44 (T): CB 68.711 68.711 68.315 0.396 RESID 44 (T): H 7.767 7.767 7.475 0.292 RESID 45 (E): N 121.134 121.134 122.774 -1.640 RESID 45 (E): HA 4.042 4.042 4.133 -0.091 RESID 45 (E): CA 60.235 60.235 59.509 0.726 RESID 45 (E): CB 28.602 28.602 29.524 -0.922 RESID 45 (E): H 7.326 7.326 7.561 -0.235 RESID 46 (L): N 120.965 120.965 120.165 0.800 RESID 46 (L): HA 3.750 3.750 3.760 -0.010 RESID 46 (L): CA 58.307 58.307 57.642 0.665 RESID 46 (L): CB 41.516 41.516 40.678 0.838 RESID 46 (L): H 8.362 8.362 7.729 0.633 RESID 47 (L): N 118.138 118.138 118.804 -0.666 RESID 47 (L): HA 4.184 4.184 4.198 -0.014 RESID 47 (L): CA 57.227 57.227 58.081 -0.854 RESID 47 (L): CB 42.117 42.117 41.660 0.457 RESID 47 (L): H 8.200 8.200 7.757 0.443 RESID 48 (Q): N 118.147 118.147 117.649 0.498 RESID 48 (Q): HA 4.196 4.196 3.958 0.238 RESID 48 (Q): CA 57.521 57.521 58.788 -1.267 RESID 48 (Q): CB 28.501 28.501 28.811 -0.310 RESID 48 (Q): H 7.643 7.643 7.771 -0.128 RESID 49 (L): N 119.709 119.709 120.749 -1.040 RESID 49 (L): HA 4.226 4.226 4.041 0.185 RESID 49 (L): CA 56.336 56.336 57.768 -1.432 RESID 49 (L): CB 42.333 42.333 41.845 0.488 RESID 49 (L): H 7.966 7.966 8.625 -0.659 RESID 50 (N): N 117.058 117.058 116.952 0.106 RESID 50 (N): HA 4.731 4.731 4.547 0.184 RESID 50 (N): CA 53.671 53.671 55.186 -1.515 RESID 50 (N): CB 39.191 39.191 38.386 0.805 RESID 50 (N): H 7.930 7.930 7.879 0.051 RESID 51 (N): N 119.097 119.097 117.325 1.772 RESID 51 (N): HA 4.806 4.806 4.676 0.130 RESID 51 (N): CA 53.435 53.435 53.929 -0.494 RESID 51 (N): CB 39.175 39.175 39.167 0.008 RESID 51 (N): H 8.114 8.114 8.170 -0.056 N HA C CA CB H RESID 3 (L): 3.745 -0.370 ----- -0.142 -0.954 -0.307 RESID 4 (G): 1.139 ----- ----- 0.964 ----- 0.480 RESID 5 (S): -3.961 -0.205 ----- -0.029 0.379 -0.020 RESID 6 (S): -2.912 -0.298 ----- 0.986 -1.145 -0.190 RESID 7 (E): -4.315 -0.182 ----- 0.218 -0.269 -0.395 RESID 8 (D): 1.038 0.177 ----- -1.345 -0.166 0.129 RESID 9 (Q): 3.704 0.271 ----- -1.379 0.502 0.211 RESID 10 (T): -0.387 0.011 ----- 1.498 0.216 0.594 RESID 11 (A): 1.123 -0.049 ----- 0.881 -0.210 0.688 RESID 12 (A): 0.366 0.097 ----- 0.618 -0.156 0.486 RESID 13 (L): -0.340 0.302 ----- 0.542 0.645 0.436 RESID 14 (M): 3.162 0.500 ----- -0.968 -0.940 1.030 RESID 15 (A): -0.117 -0.119 ----- 0.298 -0.006 0.072 RESID 16 (H): 1.053 0.180 ----- 0.162 0.146 0.378 RESID 17 (L): -0.574 -0.086 ----- 0.765 -0.916 0.771 RESID 18 (F): 2.520 0.052 ----- 0.196 0.865 0.767 RESID 19 (E): 2.758 -0.100 ----- 0.459 -0.117 0.495 RESID 20 (M): -0.306 -0.153 ----- 1.198 1.670 -0.636 RESID 21 (G): 0.549 ----- ----- 0.003 ----- -0.059 RESID 22 (F): 3.584 0.298 ----- -2.850 -2.455 0.602 RESID 23 (C): 1.219 -0.472 ----- -2.417 1.905 -0.991 RESID 24 (D): 2.776 -0.263 ----- -1.385 -1.001 0.362 RESID 25 (R): 2.611 -0.518 ----- 1.516 1.514 -0.331 RESID 26 (Q): -2.744 -0.087 ----- 0.670 0.112 0.101 RESID 27 (L): 2.800 0.079 ----- -0.326 -0.064 -0.130 RESID 28 (N): 0.398 -0.210 ----- -0.190 0.304 0.465 RESID 29 (L): -2.042 -0.130 ----- 0.646 0.715 0.795 RESID 30 (R): -0.699 -0.120 ----- 1.248 0.724 -0.411 RESID 31 (L): -0.747 -0.102 ----- 0.571 1.355 0.099 RESID 32 (L): 0.889 -0.337 ----- 0.112 -0.268 0.996 RESID 33 (K): -0.061 -0.539 ----- 0.856 0.399 -0.194 RESID 34 (K): 3.442 -0.262 ----- 1.046 0.939 0.539 RESID 35 (H): -0.740 0.120 ----- -0.427 0.490 -0.230 RESID 36 (N): 3.184 -0.194 ----- 0.958 0.994 -0.183 RESID 37 (Y): -5.015 0.109 ----- 1.138 -2.211 0.388 RESID 38 (N): -2.036 -0.178 ----- 1.175 -0.552 -0.714 RESID 39 (I): 1.496 0.102 ----- -0.421 0.143 0.002 RESID 40 (L): 4.474 0.190 ----- 0.106 -0.331 0.040 RESID 41 (Q): 2.694 -0.164 ----- 0.639 0.538 0.024 RESID 42 (V): -1.080 -0.437 ----- 0.409 0.055 -0.633 RESID 43 (V): -0.153 -0.402 ----- -0.077 0.239 -0.094 RESID 44 (T): -1.203 -0.261 ----- 0.566 0.396 0.292 RESID 45 (E): -1.640 -0.091 ----- 0.726 -0.922 -0.235 RESID 46 (L): 0.800 -0.010 ----- 0.665 0.838 0.633 RESID 47 (L): -0.666 -0.014 ----- -0.854 0.457 0.443 RESID 48 (Q): 0.498 0.238 ----- -1.267 -0.310 -0.128 RESID 49 (L): -1.040 0.185 ----- -1.432 0.488 -0.659 RESID 50 (N): 0.106 0.184 ----- -1.515 0.805 0.051 RESID 51 (N): 1.772 0.130 ----- -0.494 0.008 -0.056 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 49 Average Difference: -0.431 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 52 Average Difference: 0.057 +/- 0.238 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: 0.987 ppm Count: 50 Average Difference: -0.098 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 48 Average Difference: -0.082 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 49 Average Difference: -0.118 +/- 0.468 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.480 0.249 RESID 2 (P): CA 63.151 63.151 63.393 -0.242 RESID 2 (P): CB 32.357 32.357 32.310 0.047 RESID 3 (L): N 122.408 122.408 122.262 0.146 RESID 3 (L): HA 4.356 4.356 4.524 -0.168 RESID 3 (L): CA 55.432 55.432 54.530 0.902 RESID 3 (L): CB 42.314 42.314 42.887 -0.573 RESID 3 (L): H 8.542 8.542 7.593 0.949 RESID 4 (G): N 109.946 109.946 112.663 -2.717 RESID 4 (G): CA 45.294 45.294 45.007 0.287 RESID 4 (G): H 8.406 8.406 8.583 -0.177 RESID 5 (S): N 115.532 115.532 120.673 -5.141 RESID 5 (S): HA 4.501 4.501 4.520 -0.019 RESID 5 (S): CA 58.036 58.036 58.389 -0.353 RESID 5 (S): CB 64.169 64.169 62.754 1.415 RESID 5 (S): H 8.216 8.216 8.528 -0.312 RESID 6 (S): N 117.955 117.955 119.694 -1.739 RESID 6 (S): HA 4.420 4.420 4.584 -0.164 RESID 6 (S): CA 58.902 58.902 57.734 1.168 RESID 6 (S): CB 63.798 63.798 64.385 -0.587 RESID 6 (S): H 8.460 8.460 8.150 0.310 RESID 7 (E): N 122.747 122.747 127.865 -5.118 RESID 7 (E): HA 4.025 4.025 4.138 -0.113 RESID 7 (E): CA 58.068 58.068 59.450 -1.382 RESID 7 (E): CB 29.753 29.753 29.714 0.039 RESID 7 (E): H 8.550 8.550 9.058 -0.508 RESID 8 (D): N 120.868 120.868 120.051 0.817 RESID 8 (D): HA 4.495 4.495 4.334 0.161 RESID 8 (D): CA 55.590 55.590 56.803 -1.213 RESID 8 (D): CB 40.662 40.662 40.101 0.561 RESID 8 (D): H 8.293 8.293 7.908 0.385 RESID 9 (Q): N 121.706 121.706 118.986 2.720 RESID 9 (Q): HA 4.335 4.335 3.959 0.376 RESID 9 (Q): CA 57.493 57.493 58.811 -1.318 RESID 9 (Q): CB 28.739 28.739 28.068 0.671 RESID 9 (Q): H 8.290 8.290 8.392 -0.102 RESID 10 (T): N 115.700 115.700 117.369 -1.669 RESID 10 (T): HA 3.802 3.802 3.774 0.028 RESID 10 (T): CA 67.728 67.728 66.049 1.679 RESID 10 (T): CB 68.615 68.615 68.314 0.301 RESID 10 (T): H 8.193 8.193 8.115 0.078 RESID 11 (A): N 123.074 123.074 122.567 0.507 RESID 11 (A): HA 4.029 4.029 4.045 -0.016 RESID 11 (A): CA 55.685 55.685 54.825 0.860 RESID 11 (A): CB 17.965 17.965 18.051 -0.086 RESID 11 (A): H 8.242 8.242 7.800 0.442 RESID 12 (A): N 121.630 121.630 120.778 0.852 RESID 12 (A): HA 4.174 4.174 4.033 0.141 RESID 12 (A): CA 54.962 54.962 54.371 0.591 RESID 12 (A): CB 18.209 18.209 18.337 -0.128 RESID 12 (A): H 7.994 7.994 7.377 0.617 RESID 13 (L): N 118.959 118.959 118.388 0.571 RESID 13 (L): HA 4.180 4.180 3.495 0.685 RESID 13 (L): CA 58.084 58.084 56.855 1.228 RESID 13 (L): CB 42.138 42.138 41.517 0.621 RESID 13 (L): H 8.084 8.084 7.187 0.897 RESID 14 (M): N 118.344 118.344 116.793 1.551 RESID 14 (M): HA 4.251 4.251 3.621 0.630 RESID 14 (M): CA 57.168 57.168 58.715 -1.547 RESID 14 (M): CB 30.824 30.824 32.135 -1.311 RESID 14 (M): H 8.735 8.735 8.240 0.495 RESID 15 (A): N 121.078 121.078 120.579 0.499 RESID 15 (A): HA 4.132 4.132 4.171 -0.039 RESID 15 (A): CA 55.284 55.284 55.145 0.139 RESID 15 (A): CB 17.851 17.851 17.963 -0.112 RESID 15 (A): H 7.934 7.934 7.515 0.419 RESID 16 (H): N 117.529 117.529 116.695 0.834 RESID 16 (H): HA 4.540 4.540 4.287 0.253 RESID 16 (H): CA 58.801 58.801 58.231 0.570 RESID 16 (H): CB 29.589 29.589 29.002 0.587 RESID 16 (H): H 7.779 7.779 7.319 0.460 RESID 17 (L): N 118.416 118.416 118.249 0.167 RESID 17 (L): HA 4.193 4.193 4.367 -0.174 RESID 17 (L): CA 58.663 58.663 57.998 0.665 RESID 17 (L): CB 41.036 41.036 41.798 -0.762 RESID 17 (L): H 8.108 8.108 7.247 0.861 RESID 18 (F): N 120.735 120.735 117.987 2.748 RESID 18 (F): HA 4.238 4.238 4.238 -0.000 RESID 18 (F): CA 60.141 60.141 58.892 1.249 RESID 18 (F): CB 38.486 38.486 37.445 1.041 RESID 18 (F): H 8.671 8.671 7.348 1.323 RESID 19 (E): N 120.792 120.792 118.234 2.558 RESID 19 (E): HA 4.048 4.048 4.156 -0.108 RESID 19 (E): CA 58.995 58.995 58.665 0.330 RESID 19 (E): CB 29.401 29.401 29.497 -0.096 RESID 19 (E): H 8.274 8.274 7.894 0.380 RESID 20 (M): N 116.057 116.057 115.903 0.154 RESID 20 (M): HA 4.171 4.171 4.403 -0.232 RESID 20 (M): CA 56.651 56.651 55.710 0.941 RESID 20 (M): CB 34.798 34.798 33.489 1.309 RESID 20 (M): H 7.428 7.428 8.218 -0.790 RESID 21 (G): N 104.987 104.987 104.897 0.090 RESID 21 (G): CA 44.857 44.857 44.812 0.045 RESID 21 (G): H 7.655 7.655 7.781 -0.126 RESID 22 (F): N 123.944 123.944 120.574 3.370 RESID 22 (F): HA 4.841 4.841 4.238 0.603 RESID 22 (F): CA 56.627 56.627 61.910 -5.283 RESID 22 (F): CB 37.409 37.409 39.367 -1.958 RESID 22 (F): H 7.893 7.893 7.335 0.558 RESID 23 (C): N 119.030 119.030 115.456 3.574 RESID 23 (C): HA 3.883 3.883 4.259 -0.376 RESID 23 (C): CA 57.848 57.848 60.219 -2.371 RESID 23 (C): CB 28.368 28.368 26.147 2.221 RESID 23 (C): H 7.872 7.872 8.853 -0.981 RESID 24 (D): N 123.683 123.683 119.677 4.006 RESID 24 (D): HA 4.732 4.732 4.992 -0.260 RESID 24 (D): CA 52.560 52.560 53.859 -1.299 RESID 24 (D): CB 40.308 40.308 41.620 -1.312 RESID 24 (D): H 9.239 9.239 8.577 0.662 RESID 25 (R): N 124.745 124.745 123.587 1.158 RESID 25 (R): HA 4.000 4.000 4.140 -0.140 RESID 25 (R): CA 60.689 60.689 58.968 1.721 RESID 25 (R): CB 31.249 31.249 29.677 1.572 RESID 25 (R): H 8.311 8.311 8.648 -0.337 RESID 26 (Q): N 115.947 115.947 118.373 -2.426 RESID 26 (Q): HA 4.032 4.032 4.166 -0.134 RESID 26 (Q): CA 59.164 59.164 58.915 0.249 RESID 26 (Q): CB 28.241 28.241 28.196 0.045 RESID 26 (Q): H 8.305 8.305 8.530 -0.225 RESID 27 (L): N 124.102 124.102 121.854 2.248 RESID 27 (L): HA 4.020 4.020 3.994 0.026 RESID 27 (L): CA 57.684 57.684 57.963 -0.279 RESID 27 (L): CB 41.635 41.635 41.150 0.485 RESID 27 (L): H 7.650 7.650 8.226 -0.576 RESID 28 (N): N 117.933 117.933 116.782 1.151 RESID 28 (N): HA 4.051 4.051 4.259 -0.208 RESID 28 (N): CA 55.899 55.899 55.945 -0.046 RESID 28 (N): CB 38.283 38.283 37.932 0.351 RESID 28 (N): H 8.593 8.593 8.135 0.458 RESID 29 (L): N 119.088 119.088 121.491 -2.403 RESID 29 (L): HA 4.029 4.029 4.157 -0.128 RESID 29 (L): CA 58.227 58.227 57.819 0.408 RESID 29 (L): CB 42.176 42.176 41.450 0.725 RESID 29 (L): H 8.255 8.255 7.494 0.761 RESID 30 (R): N 119.126 119.126 119.556 -0.430 RESID 30 (R): HA 3.975 3.975 4.114 -0.139 RESID 30 (R): CA 59.874 59.874 58.540 1.334 RESID 30 (R): CB 30.139 30.139 29.442 0.697 RESID 30 (R): H 7.658 7.658 7.955 -0.297 RESID 31 (L): N 119.791 119.791 120.696 -0.905 RESID 31 (L): HA 4.050 4.050 4.105 -0.055 RESID 31 (L): CA 57.591 57.591 57.486 0.104 RESID 31 (L): CB 42.692 42.692 41.221 1.471 RESID 31 (L): H 8.557 8.557 8.462 0.095 RESID 32 (L): N 121.080 121.080 120.024 1.056 RESID 32 (L): HA 3.473 3.473 3.822 -0.349 RESID 32 (L): CA 58.569 58.569 58.467 0.103 RESID 32 (L): CB 41.220 41.220 41.500 -0.280 RESID 32 (L): H 8.822 8.822 8.049 0.773 RESID 33 (K): N 116.581 116.581 116.397 0.184 RESID 33 (K): HA 3.623 3.623 4.166 -0.543 RESID 33 (K): CA 59.669 59.669 58.623 1.046 RESID 33 (K): CB 32.299 32.299 31.863 0.436 RESID 33 (K): H 7.510 7.510 7.641 -0.131 RESID 34 (K): N 121.781 121.781 118.739 3.042 RESID 34 (K): HA 3.798 3.798 4.079 -0.281 RESID 34 (K): CA 59.309 59.309 58.186 1.123 RESID 34 (K): CB 33.521 33.521 32.461 1.060 RESID 34 (K): H 7.915 7.915 7.638 0.277 RESID 35 (H): N 113.017 113.017 114.242 -1.225 RESID 35 (H): HA 4.778 4.778 4.612 0.166 RESID 35 (H): CA 55.537 55.537 56.204 -0.667 RESID 35 (H): CB 30.222 30.222 29.953 0.269 RESID 35 (H): H 7.662 7.662 8.030 -0.368 RESID 36 (N): N 119.419 119.419 116.362 3.057 RESID 36 (N): HA 4.255 4.255 4.429 -0.174 RESID 36 (N): CA 55.064 55.064 54.210 0.854 RESID 36 (N): CB 37.203 37.203 35.885 1.318 RESID 36 (N): H 7.781 7.781 7.945 -0.164 RESID 37 (Y): N 107.213 107.213 113.365 -6.152 RESID 37 (Y): HA 4.209 4.209 4.052 0.157 RESID 37 (Y): CA 60.808 60.808 59.705 1.103 RESID 37 (Y): CB 33.954 33.954 36.010 -2.056 RESID 37 (Y): H 9.103 9.103 8.899 0.204 RESID 38 (N): N 116.482 116.482 118.466 -1.984 RESID 38 (N): HA 4.815 4.815 4.985 -0.170 RESID 38 (N): CA 52.678 52.678 51.586 1.092 RESID 38 (N): CB 38.481 38.481 39.028 -0.547 RESID 38 (N): H 7.249 7.249 8.045 -0.796 RESID 39 (I): N 126.777 126.777 125.072 1.705 RESID 39 (I): HA 3.775 3.775 3.653 0.122 RESID 39 (I): CA 63.012 63.012 63.481 -0.469 RESID 39 (I): CB 38.437 38.437 38.248 0.189 RESID 39 (I): H 8.568 8.568 8.549 0.019 RESID 40 (L): N 122.044 122.044 117.704 4.340 RESID 40 (L): HA 4.018 4.018 3.862 0.156 RESID 40 (L): CA 58.200 58.200 58.164 0.036 RESID 40 (L): CB 40.699 40.699 41.051 -0.352 RESID 40 (L): H 7.993 7.993 7.960 0.033 RESID 41 (Q): N 119.421 119.421 116.778 2.643 RESID 41 (Q): HA 3.756 3.756 3.913 -0.157 RESID 41 (Q): CA 58.318 58.318 57.827 0.491 RESID 41 (Q): CB 28.104 28.104 27.489 0.615 RESID 41 (Q): H 7.555 7.555 7.479 0.076 RESID 42 (V): N 119.806 119.806 122.000 -2.194 RESID 42 (V): HA 3.192 3.192 3.763 -0.571 RESID 42 (V): CA 67.354 67.354 65.403 1.951 RESID 42 (V): CB 31.545 31.545 30.985 0.560 RESID 42 (V): H 7.454 7.454 8.203 -0.749 RESID 43 (V): N 118.511 118.511 118.446 0.065 RESID 43 (V): HA 3.140 3.140 3.318 -0.178 RESID 43 (V): CA 66.968 66.968 66.526 0.442 RESID 43 (V): CB 31.767 31.767 31.023 0.744 RESID 43 (V): H 8.396 8.396 8.401 -0.005 RESID 44 (T): N 114.155 114.155 116.076 -1.921 RESID 44 (T): HA 3.673 3.673 3.945 -0.272 RESID 44 (T): CA 67.784 67.784 67.299 0.485 RESID 44 (T): CB 68.711 68.711 68.437 0.274 RESID 44 (T): H 7.767 7.767 7.493 0.274 RESID 45 (E): N 121.134 121.134 121.936 -0.802 RESID 45 (E): HA 4.042 4.042 4.129 -0.087 RESID 45 (E): CA 60.235 60.235 59.327 0.908 RESID 45 (E): CB 28.602 28.602 29.341 -0.739 RESID 45 (E): H 7.326 7.326 7.762 -0.436 RESID 46 (L): N 120.965 120.965 119.226 1.739 RESID 46 (L): HA 3.750 3.750 3.939 -0.189 RESID 46 (L): CA 58.307 58.307 57.379 0.928 RESID 46 (L): CB 41.516 41.516 40.834 0.682 RESID 46 (L): H 8.362 8.362 7.753 0.609 RESID 47 (L): N 118.138 118.138 120.057 -1.919 RESID 47 (L): HA 4.184 4.184 4.227 -0.043 RESID 47 (L): CA 57.227 57.227 58.215 -0.988 RESID 47 (L): CB 42.117 42.117 42.126 -0.009 RESID 47 (L): H 8.200 8.200 7.617 0.583 RESID 48 (Q): N 118.147 118.147 117.453 0.694 RESID 48 (Q): HA 4.196 4.196 4.039 0.157 RESID 48 (Q): CA 57.521 57.521 58.343 -0.822 RESID 48 (Q): CB 28.501 28.501 28.523 -0.023 RESID 48 (Q): H 7.643 7.643 7.702 -0.059 RESID 49 (L): N 119.709 119.709 120.978 -1.269 RESID 49 (L): HA 4.226 4.226 4.098 0.128 RESID 49 (L): CA 56.336 56.336 57.432 -1.096 RESID 49 (L): CB 42.333 42.333 42.130 0.203 RESID 49 (L): H 7.966 7.966 8.579 -0.613 RESID 50 (N): N 117.058 117.058 114.102 2.956 RESID 50 (N): HA 4.731 4.731 4.839 -0.108 RESID 50 (N): CA 53.671 53.671 52.004 1.667 RESID 50 (N): CB 39.191 39.191 38.410 0.781 RESID 50 (N): H 7.930 7.930 7.746 0.184 RESID 51 (N): N 119.097 119.097 118.084 1.013 RESID 51 (N): HA 4.806 4.806 4.570 0.236 RESID 51 (N): CA 53.435 53.435 55.339 -1.904 RESID 51 (N): CB 39.175 39.175 38.296 0.879 RESID 51 (N): H 8.114 8.114 7.959 0.155 N HA C CA CB H RESID 3 (L): 0.146 -0.168 ----- 0.902 -0.573 0.949 RESID 4 (G): -2.717 ----- ----- 0.287 ----- -0.177 RESID 5 (S): -5.141 -0.019 ----- -0.353 1.415 -0.312 RESID 6 (S): -1.739 -0.164 ----- 1.168 -0.587 0.310 RESID 7 (E): -5.118 -0.113 ----- -1.382 0.039 -0.508 RESID 8 (D): 0.817 0.161 ----- -1.213 0.561 0.385 RESID 9 (Q): 2.720 0.376 ----- -1.318 0.671 -0.102 RESID 10 (T): -1.669 0.028 ----- 1.679 0.301 0.078 RESID 11 (A): 0.507 -0.016 ----- 0.860 -0.086 0.442 RESID 12 (A): 0.852 0.141 ----- 0.591 -0.128 0.617 RESID 13 (L): 0.571 0.685 ----- 1.228 0.621 0.897 RESID 14 (M): 1.551 0.630 ----- -1.547 -1.311 0.495 RESID 15 (A): 0.499 -0.039 ----- 0.139 -0.112 0.419 RESID 16 (H): 0.834 0.253 ----- 0.570 0.587 0.460 RESID 17 (L): 0.167 -0.174 ----- 0.665 -0.762 0.861 RESID 18 (F): 2.748 -0.000 ----- 1.249 1.041 1.323 RESID 19 (E): 2.558 -0.108 ----- 0.330 -0.096 0.380 RESID 20 (M): 0.154 -0.232 ----- 0.941 1.309 -0.790 RESID 21 (G): 0.090 ----- ----- 0.045 ----- -0.126 RESID 22 (F): 3.370 0.603 ----- -5.283 -1.958 0.558 RESID 23 (C): 3.574 -0.376 ----- -2.371 2.221 -0.981 RESID 24 (D): 4.006 -0.260 ----- -1.299 -1.312 0.662 RESID 25 (R): 1.158 -0.140 ----- 1.721 1.572 -0.337 RESID 26 (Q): -2.426 -0.134 ----- 0.249 0.045 -0.225 RESID 27 (L): 2.248 0.026 ----- -0.279 0.485 -0.576 RESID 28 (N): 1.151 -0.208 ----- -0.046 0.351 0.458 RESID 29 (L): -2.403 -0.128 ----- 0.408 0.725 0.761 RESID 30 (R): -0.430 -0.139 ----- 1.334 0.697 -0.297 RESID 31 (L): -0.905 -0.055 ----- 0.104 1.471 0.095 RESID 32 (L): 1.056 -0.349 ----- 0.103 -0.280 0.773 RESID 33 (K): 0.184 -0.543 ----- 1.046 0.436 -0.131 RESID 34 (K): 3.042 -0.281 ----- 1.123 1.060 0.277 RESID 35 (H): -1.225 0.166 ----- -0.667 0.269 -0.368 RESID 36 (N): 3.057 -0.174 ----- 0.854 1.318 -0.164 RESID 37 (Y): -6.152 0.157 ----- 1.103 -2.056 0.204 RESID 38 (N): -1.984 -0.170 ----- 1.092 -0.547 -0.796 RESID 39 (I): 1.705 0.122 ----- -0.469 0.189 0.019 RESID 40 (L): 4.340 0.156 ----- 0.036 -0.352 0.033 RESID 41 (Q): 2.643 -0.157 ----- 0.491 0.615 0.076 RESID 42 (V): -2.194 -0.571 ----- 1.951 0.560 -0.749 RESID 43 (V): 0.065 -0.178 ----- 0.442 0.744 -0.005 RESID 44 (T): -1.921 -0.272 ----- 0.485 0.274 0.274 RESID 45 (E): -0.802 -0.087 ----- 0.908 -0.739 -0.436 RESID 46 (L): 1.739 -0.189 ----- 0.928 0.682 0.609 RESID 47 (L): -1.919 -0.043 ----- -0.988 -0.009 0.583 RESID 48 (Q): 0.694 0.157 ----- -0.822 -0.023 -0.059 RESID 49 (L): -1.269 0.128 ----- -1.096 0.203 -0.613 RESID 50 (N): 2.956 -0.108 ----- 1.667 0.781 0.184 RESID 51 (N): 1.013 0.236 ----- -1.904 0.879 0.155 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 49 Average Difference: -0.249 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 52 Average Difference: 0.029 +/- 0.259 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: 1.270 ppm Count: 50 Average Difference: -0.108 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 48 Average Difference: -0.234 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 49 Average Difference: -0.114 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.385 0.344 RESID 2 (P): CA 63.151 63.151 64.058 -0.907 RESID 2 (P): CB 32.357 32.357 31.847 0.510 RESID 3 (L): N 122.408 122.408 115.490 6.918 RESID 3 (L): HA 4.356 4.356 4.238 0.118 RESID 3 (L): CA 55.432 55.432 55.637 -0.205 RESID 3 (L): CB 42.314 42.314 41.423 0.891 RESID 3 (L): H 8.542 8.542 7.934 0.608 RESID 4 (G): N 109.946 109.946 108.778 1.168 RESID 4 (G): CA 45.294 45.294 44.586 0.708 RESID 4 (G): H 8.406 8.406 7.888 0.518 RESID 5 (S): N 115.532 115.532 113.410 2.122 RESID 5 (S): HA 4.501 4.501 4.606 -0.105 RESID 5 (S): CA 58.036 58.036 58.465 -0.429 RESID 5 (S): CB 64.169 64.169 64.813 -0.644 RESID 5 (S): H 8.216 8.216 8.228 -0.012 RESID 6 (S): N 117.955 117.955 117.575 0.380 RESID 6 (S): HA 4.420 4.420 4.632 -0.212 RESID 6 (S): CA 58.902 58.902 58.290 0.612 RESID 6 (S): CB 63.798 63.798 65.376 -1.578 RESID 6 (S): H 8.460 8.460 7.931 0.529 RESID 7 (E): N 122.747 122.747 123.426 -0.679 RESID 7 (E): HA 4.025 4.025 4.135 -0.110 RESID 7 (E): CA 58.068 58.068 58.448 -0.380 RESID 7 (E): CB 29.753 29.753 30.123 -0.370 RESID 7 (E): H 8.550 8.550 8.873 -0.323 RESID 8 (D): N 120.868 120.868 118.838 2.030 RESID 8 (D): HA 4.495 4.495 4.327 0.168 RESID 8 (D): CA 55.590 55.590 56.827 -1.237 RESID 8 (D): CB 40.662 40.662 40.195 0.467 RESID 8 (D): H 8.293 8.293 8.593 -0.300 RESID 9 (Q): N 121.706 121.706 118.983 2.723 RESID 9 (Q): HA 4.335 4.335 4.107 0.228 RESID 9 (Q): CA 57.493 57.493 58.552 -1.059 RESID 9 (Q): CB 28.739 28.739 28.255 0.484 RESID 9 (Q): H 8.290 8.290 8.528 -0.238 RESID 10 (T): N 115.700 115.700 117.073 -1.373 RESID 10 (T): HA 3.802 3.802 3.757 0.045 RESID 10 (T): CA 67.728 67.728 66.583 1.145 RESID 10 (T): CB 68.615 68.615 68.194 0.421 RESID 10 (T): H 8.193 8.193 7.710 0.483 RESID 11 (A): N 123.074 123.074 121.789 1.285 RESID 11 (A): HA 4.029 4.029 4.030 -0.001 RESID 11 (A): CA 55.685 55.685 54.797 0.888 RESID 11 (A): CB 17.965 17.965 18.049 -0.084 RESID 11 (A): H 8.242 8.242 7.632 0.610 RESID 12 (A): N 121.630 121.630 119.775 1.855 RESID 12 (A): HA 4.174 4.174 4.049 0.125 RESID 12 (A): CA 54.962 54.962 54.178 0.784 RESID 12 (A): CB 18.209 18.209 18.416 -0.207 RESID 12 (A): H 7.994 7.994 7.542 0.452 RESID 13 (L): N 118.959 118.959 119.115 -0.156 RESID 13 (L): HA 4.180 4.180 3.665 0.515 RESID 13 (L): CA 58.084 58.084 57.133 0.951 RESID 13 (L): CB 42.138 42.138 41.822 0.316 RESID 13 (L): H 8.084 8.084 7.429 0.655 RESID 14 (M): N 118.344 118.344 114.831 3.513 RESID 14 (M): HA 4.251 4.251 3.666 0.585 RESID 14 (M): CA 57.168 57.168 58.386 -1.218 RESID 14 (M): CB 30.824 30.824 31.595 -0.771 RESID 14 (M): H 8.735 8.735 8.336 0.399 RESID 15 (A): N 121.078 121.078 120.922 0.156 RESID 15 (A): HA 4.132 4.132 4.215 -0.083 RESID 15 (A): CA 55.284 55.284 54.671 0.613 RESID 15 (A): CB 17.851 17.851 17.976 -0.125 RESID 15 (A): H 7.934 7.934 7.659 0.275 RESID 16 (H): N 117.529 117.529 116.418 1.111 RESID 16 (H): HA 4.540 4.540 4.556 -0.016 RESID 16 (H): CA 58.801 58.801 57.437 1.364 RESID 16 (H): CB 29.589 29.589 29.233 0.357 RESID 16 (H): H 7.779 7.779 7.610 0.169 RESID 17 (L): N 118.416 118.416 118.832 -0.416 RESID 17 (L): HA 4.193 4.193 4.317 -0.124 RESID 17 (L): CA 58.663 58.663 58.032 0.631 RESID 17 (L): CB 41.036 41.036 41.871 -0.835 RESID 17 (L): H 8.108 8.108 7.114 0.994 RESID 18 (F): N 120.735 120.735 118.525 2.210 RESID 18 (F): HA 4.238 4.238 4.190 0.048 RESID 18 (F): CA 60.141 60.141 59.551 0.590 RESID 18 (F): CB 38.486 38.486 37.566 0.921 RESID 18 (F): H 8.671 8.671 7.489 1.182 RESID 19 (E): N 120.792 120.792 118.409 2.383 RESID 19 (E): HA 4.048 4.048 4.095 -0.047 RESID 19 (E): CA 58.995 58.995 58.615 0.380 RESID 19 (E): CB 29.401 29.401 29.561 -0.160 RESID 19 (E): H 8.274 8.274 7.784 0.490 RESID 20 (M): N 116.057 116.057 116.392 -0.335 RESID 20 (M): HA 4.171 4.171 4.318 -0.147 RESID 20 (M): CA 56.651 56.651 55.682 0.969 RESID 20 (M): CB 34.798 34.798 33.235 1.563 RESID 20 (M): H 7.428 7.428 7.980 -0.552 RESID 21 (G): N 104.987 104.987 104.440 0.547 RESID 21 (G): CA 44.857 44.857 44.852 0.004 RESID 21 (G): H 7.655 7.655 7.638 0.017 RESID 22 (F): N 123.944 123.944 119.749 4.195 RESID 22 (F): HA 4.841 4.841 4.459 0.382 RESID 22 (F): CA 56.627 56.627 59.997 -3.370 RESID 22 (F): CB 37.409 37.409 39.926 -2.517 RESID 22 (F): H 7.893 7.893 7.383 0.510 RESID 23 (C): N 119.030 119.030 117.767 1.263 RESID 23 (C): HA 3.883 3.883 4.321 -0.438 RESID 23 (C): CA 57.848 57.848 59.439 -1.591 RESID 23 (C): CB 28.368 28.368 26.226 2.142 RESID 23 (C): H 7.872 7.872 8.732 -0.860 RESID 24 (D): N 123.683 123.683 119.964 3.719 RESID 24 (D): HA 4.732 4.732 4.936 -0.204 RESID 24 (D): CA 52.560 52.560 53.893 -1.333 RESID 24 (D): CB 40.308 40.308 41.980 -1.672 RESID 24 (D): H 9.239 9.239 8.589 0.650 RESID 25 (R): N 124.745 124.745 123.956 0.789 RESID 25 (R): HA 4.000 4.000 4.286 -0.286 RESID 25 (R): CA 60.689 60.689 59.204 1.485 RESID 25 (R): CB 31.249 31.249 29.426 1.823 RESID 25 (R): H 8.311 8.311 8.855 -0.544 RESID 26 (Q): N 115.947 115.947 118.292 -2.345 RESID 26 (Q): HA 4.032 4.032 4.167 -0.135 RESID 26 (Q): CA 59.164 59.164 58.724 0.440 RESID 26 (Q): CB 28.241 28.241 28.192 0.049 RESID 26 (Q): H 8.305 8.305 8.479 -0.174 RESID 27 (L): N 124.102 124.102 121.487 2.615 RESID 27 (L): HA 4.020 4.020 3.967 0.053 RESID 27 (L): CA 57.684 57.684 58.101 -0.417 RESID 27 (L): CB 41.635 41.635 41.333 0.302 RESID 27 (L): H 7.650 7.650 7.606 0.044 RESID 28 (N): N 117.933 117.933 116.771 1.162 RESID 28 (N): HA 4.051 4.051 4.267 -0.216 RESID 28 (N): CA 55.899 55.899 55.976 -0.077 RESID 28 (N): CB 38.283 38.283 37.967 0.317 RESID 28 (N): H 8.593 8.593 8.056 0.537 RESID 29 (L): N 119.088 119.088 121.542 -2.454 RESID 29 (L): HA 4.029 4.029 4.168 -0.139 RESID 29 (L): CA 58.227 58.227 57.809 0.418 RESID 29 (L): CB 42.176 42.176 41.459 0.717 RESID 29 (L): H 8.255 8.255 7.520 0.735 RESID 30 (R): N 119.126 119.126 119.609 -0.483 RESID 30 (R): HA 3.975 3.975 4.111 -0.136 RESID 30 (R): CA 59.874 59.874 58.554 1.319 RESID 30 (R): CB 30.139 30.139 29.437 0.702 RESID 30 (R): H 7.658 7.658 8.001 -0.343 RESID 31 (L): N 119.791 119.791 120.756 -0.965 RESID 31 (L): HA 4.050 4.050 4.104 -0.054 RESID 31 (L): CA 57.591 57.591 57.211 0.380 RESID 31 (L): CB 42.692 42.692 41.321 1.371 RESID 31 (L): H 8.557 8.557 8.438 0.119 RESID 32 (L): N 121.080 121.080 120.047 1.033 RESID 32 (L): HA 3.473 3.473 3.806 -0.333 RESID 32 (L): CA 58.569 58.569 58.494 0.075 RESID 32 (L): CB 41.220 41.220 41.514 -0.294 RESID 32 (L): H 8.822 8.822 7.962 0.860 RESID 33 (K): N 116.581 116.581 116.711 -0.130 RESID 33 (K): HA 3.623 3.623 4.148 -0.525 RESID 33 (K): CA 59.669 59.669 58.896 0.773 RESID 33 (K): CB 32.299 32.299 31.950 0.349 RESID 33 (K): H 7.510 7.510 7.611 -0.101 RESID 34 (K): N 121.781 121.781 118.681 3.100 RESID 34 (K): HA 3.798 3.798 4.055 -0.257 RESID 34 (K): CA 59.309 59.309 58.240 1.069 RESID 34 (K): CB 33.521 33.521 32.452 1.069 RESID 34 (K): H 7.915 7.915 7.305 0.610 RESID 35 (H): N 113.017 113.017 113.937 -0.920 RESID 35 (H): HA 4.778 4.778 4.655 0.123 RESID 35 (H): CA 55.537 55.537 55.959 -0.422 RESID 35 (H): CB 30.222 30.222 29.654 0.568 RESID 35 (H): H 7.662 7.662 7.973 -0.311 RESID 36 (N): N 119.419 119.419 116.205 3.214 RESID 36 (N): HA 4.255 4.255 4.438 -0.183 RESID 36 (N): CA 55.064 55.064 54.019 1.045 RESID 36 (N): CB 37.203 37.203 36.251 0.952 RESID 36 (N): H 7.781 7.781 7.927 -0.146 RESID 37 (Y): N 107.213 107.213 112.242 -5.029 RESID 37 (Y): HA 4.209 4.209 4.098 0.111 RESID 37 (Y): CA 60.808 60.808 59.407 1.401 RESID 37 (Y): CB 33.954 33.954 36.251 -2.297 RESID 37 (Y): H 9.103 9.103 8.812 0.291 RESID 38 (N): N 116.482 116.482 119.288 -2.806 RESID 38 (N): HA 4.815 4.815 4.990 -0.175 RESID 38 (N): CA 52.678 52.678 51.595 1.083 RESID 38 (N): CB 38.481 38.481 38.569 -0.088 RESID 38 (N): H 7.249 7.249 8.009 -0.760 RESID 39 (I): N 126.777 126.777 125.391 1.386 RESID 39 (I): HA 3.775 3.775 3.711 0.064 RESID 39 (I): CA 63.012 63.012 63.105 -0.093 RESID 39 (I): CB 38.437 38.437 38.244 0.193 RESID 39 (I): H 8.568 8.568 8.534 0.034 RESID 40 (L): N 122.044 122.044 118.567 3.477 RESID 40 (L): HA 4.018 4.018 3.811 0.207 RESID 40 (L): CA 58.200 58.200 58.049 0.151 RESID 40 (L): CB 40.699 40.699 40.842 -0.143 RESID 40 (L): H 7.993 7.993 7.995 -0.002 RESID 41 (Q): N 119.421 119.421 116.704 2.717 RESID 41 (Q): HA 3.756 3.756 3.881 -0.125 RESID 41 (Q): CA 58.318 58.318 57.482 0.836 RESID 41 (Q): CB 28.104 28.104 27.919 0.185 RESID 41 (Q): H 7.555 7.555 7.617 -0.062 RESID 42 (V): N 119.806 119.806 121.460 -1.654 RESID 42 (V): HA 3.192 3.192 3.651 -0.459 RESID 42 (V): CA 67.354 67.354 67.186 0.167 RESID 42 (V): CB 31.545 31.545 31.710 -0.165 RESID 42 (V): H 7.454 7.454 8.111 -0.657 RESID 43 (V): N 118.511 118.511 119.244 -0.733 RESID 43 (V): HA 3.140 3.140 3.371 -0.231 RESID 43 (V): CA 66.968 66.968 67.403 -0.435 RESID 43 (V): CB 31.767 31.767 31.465 0.302 RESID 43 (V): H 8.396 8.396 8.464 -0.068 RESID 44 (T): N 114.155 114.155 115.483 -1.328 RESID 44 (T): HA 3.673 3.673 3.900 -0.227 RESID 44 (T): CA 67.784 67.784 67.191 0.593 RESID 44 (T): CB 68.711 68.711 68.395 0.316 RESID 44 (T): H 7.767 7.767 7.552 0.215 RESID 45 (E): N 121.134 121.134 122.545 -1.411 RESID 45 (E): HA 4.042 4.042 4.118 -0.076 RESID 45 (E): CA 60.235 60.235 59.490 0.745 RESID 45 (E): CB 28.602 28.602 29.313 -0.711 RESID 45 (E): H 7.326 7.326 7.629 -0.303 RESID 46 (L): N 120.965 120.965 120.429 0.536 RESID 46 (L): HA 3.750 3.750 3.885 -0.135 RESID 46 (L): CA 58.307 58.307 57.945 0.362 RESID 46 (L): CB 41.516 41.516 40.628 0.888 RESID 46 (L): H 8.362 8.362 7.742 0.620 RESID 47 (L): N 118.138 118.138 120.123 -1.985 RESID 47 (L): HA 4.184 4.184 4.126 0.058 RESID 47 (L): CA 57.227 57.227 58.758 -1.531 RESID 47 (L): CB 42.117 42.117 41.785 0.332 RESID 47 (L): H 8.200 8.200 8.121 0.079 RESID 48 (Q): N 118.147 118.147 117.825 0.322 RESID 48 (Q): HA 4.196 4.196 3.921 0.275 RESID 48 (Q): CA 57.521 57.521 59.010 -1.489 RESID 48 (Q): CB 28.501 28.501 28.753 -0.252 RESID 48 (Q): H 7.643 7.643 7.714 -0.071 RESID 49 (L): N 119.709 119.709 121.174 -1.465 RESID 49 (L): HA 4.226 4.226 4.093 0.133 RESID 49 (L): CA 56.336 56.336 57.738 -1.402 RESID 49 (L): CB 42.333 42.333 41.347 0.986 RESID 49 (L): H 7.966 7.966 8.692 -0.726 RESID 50 (N): N 117.058 117.058 117.028 0.030 RESID 50 (N): HA 4.731 4.731 4.607 0.124 RESID 50 (N): CA 53.671 53.671 55.087 -1.416 RESID 50 (N): CB 39.191 39.191 38.711 0.480 RESID 50 (N): H 7.930 7.930 8.246 -0.316 RESID 51 (N): N 119.097 119.097 116.959 2.138 RESID 51 (N): HA 4.806 4.806 4.645 0.161 RESID 51 (N): CA 53.435 53.435 55.596 -2.161 RESID 51 (N): CB 39.175 39.175 39.212 -0.037 RESID 51 (N): H 8.114 8.114 8.083 0.031 N HA C CA CB H RESID 3 (L): 6.918 0.118 ----- -0.205 0.891 0.608 RESID 4 (G): 1.168 ----- ----- 0.708 ----- 0.518 RESID 5 (S): 2.122 -0.105 ----- -0.429 -0.644 -0.012 RESID 6 (S): 0.380 -0.212 ----- 0.612 -1.578 0.529 RESID 7 (E): -0.679 -0.110 ----- -0.380 -0.370 -0.323 RESID 8 (D): 2.030 0.168 ----- -1.237 0.467 -0.300 RESID 9 (Q): 2.723 0.228 ----- -1.059 0.484 -0.238 RESID 10 (T): -1.373 0.045 ----- 1.145 0.421 0.483 RESID 11 (A): 1.285 -0.001 ----- 0.888 -0.084 0.610 RESID 12 (A): 1.855 0.125 ----- 0.784 -0.207 0.452 RESID 13 (L): -0.156 0.515 ----- 0.951 0.316 0.655 RESID 14 (M): 3.513 0.585 ----- -1.218 -0.771 0.399 RESID 15 (A): 0.156 -0.083 ----- 0.613 -0.125 0.275 RESID 16 (H): 1.111 -0.016 ----- 1.364 0.357 0.169 RESID 17 (L): -0.416 -0.124 ----- 0.631 -0.835 0.994 RESID 18 (F): 2.210 0.048 ----- 0.590 0.921 1.182 RESID 19 (E): 2.383 -0.047 ----- 0.380 -0.160 0.490 RESID 20 (M): -0.335 -0.147 ----- 0.969 1.563 -0.552 RESID 21 (G): 0.547 ----- ----- 0.004 ----- 0.017 RESID 22 (F): 4.195 0.382 ----- -3.370 -2.517 0.510 RESID 23 (C): 1.263 -0.438 ----- -1.591 2.142 -0.860 RESID 24 (D): 3.719 -0.204 ----- -1.333 -1.672 0.650 RESID 25 (R): 0.789 -0.286 ----- 1.485 1.823 -0.544 RESID 26 (Q): -2.345 -0.135 ----- 0.440 0.049 -0.174 RESID 27 (L): 2.615 0.053 ----- -0.417 0.302 0.044 RESID 28 (N): 1.162 -0.216 ----- -0.077 0.317 0.537 RESID 29 (L): -2.454 -0.139 ----- 0.418 0.717 0.735 RESID 30 (R): -0.483 -0.136 ----- 1.319 0.702 -0.343 RESID 31 (L): -0.965 -0.054 ----- 0.380 1.371 0.119 RESID 32 (L): 1.033 -0.333 ----- 0.075 -0.294 0.860 RESID 33 (K): -0.130 -0.525 ----- 0.773 0.349 -0.101 RESID 34 (K): 3.100 -0.257 ----- 1.069 1.069 0.610 RESID 35 (H): -0.920 0.123 ----- -0.422 0.568 -0.311 RESID 36 (N): 3.214 -0.183 ----- 1.045 0.952 -0.146 RESID 37 (Y): -5.029 0.111 ----- 1.401 -2.297 0.291 RESID 38 (N): -2.806 -0.175 ----- 1.083 -0.088 -0.760 RESID 39 (I): 1.386 0.064 ----- -0.093 0.193 0.034 RESID 40 (L): 3.477 0.207 ----- 0.151 -0.143 -0.002 RESID 41 (Q): 2.717 -0.125 ----- 0.836 0.185 -0.062 RESID 42 (V): -1.654 -0.459 ----- 0.167 -0.165 -0.657 RESID 43 (V): -0.733 -0.231 ----- -0.435 0.302 -0.068 RESID 44 (T): -1.328 -0.227 ----- 0.593 0.316 0.215 RESID 45 (E): -1.411 -0.076 ----- 0.745 -0.711 -0.303 RESID 46 (L): 0.536 -0.135 ----- 0.362 0.888 0.620 RESID 47 (L): -1.985 0.058 ----- -1.531 0.332 0.079 RESID 48 (Q): 0.322 0.275 ----- -1.489 -0.252 -0.071 RESID 49 (L): -1.465 0.133 ----- -1.402 0.986 -0.726 RESID 50 (N): 0.030 0.124 ----- -1.416 0.480 -0.316 RESID 51 (N): 2.138 0.161 ----- -2.161 -0.037 0.031 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 49 Average Difference: -0.682 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 52 Average Difference: 0.026 +/- 0.232 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: 1.054 ppm Count: 50 Average Difference: -0.016 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 48 Average Difference: -0.146 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 49 Average Difference: -0.119 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.538 0.191 RESID 2 (P): CA 63.151 63.151 62.231 0.920 RESID 2 (P): CB 32.357 32.357 32.442 -0.085 RESID 3 (L): N 122.408 122.408 120.286 2.122 RESID 3 (L): HA 4.356 4.356 4.215 0.141 RESID 3 (L): CA 55.432 55.432 55.676 -0.244 RESID 3 (L): CB 42.314 42.314 42.252 0.062 RESID 3 (L): H 8.542 8.542 8.334 0.208 RESID 4 (G): N 109.946 109.946 109.400 0.546 RESID 4 (G): CA 45.294 45.294 45.784 -0.490 RESID 4 (G): H 8.406 8.406 8.471 -0.065 RESID 5 (S): N 115.532 115.532 115.076 0.456 RESID 5 (S): HA 4.501 4.501 4.079 0.422 RESID 5 (S): CA 58.036 58.036 58.633 -0.597 RESID 5 (S): CB 64.169 64.169 62.599 1.570 RESID 5 (S): H 8.216 8.216 8.380 -0.164 RESID 6 (S): N 117.955 117.955 115.238 2.717 RESID 6 (S): HA 4.420 4.420 4.625 -0.205 RESID 6 (S): CA 58.902 58.902 57.101 1.801 RESID 6 (S): CB 63.798 63.798 64.419 -0.622 RESID 6 (S): H 8.460 8.460 7.801 0.659 RESID 7 (E): N 122.747 122.747 126.608 -3.861 RESID 7 (E): HA 4.025 4.025 4.158 -0.133 RESID 7 (E): CA 58.068 58.068 58.716 -0.648 RESID 7 (E): CB 29.753 29.753 29.869 -0.116 RESID 7 (E): H 8.550 8.550 8.948 -0.398 RESID 8 (D): N 120.868 120.868 119.468 1.400 RESID 8 (D): HA 4.495 4.495 4.317 0.178 RESID 8 (D): CA 55.590 55.590 56.908 -1.318 RESID 8 (D): CB 40.662 40.662 40.755 -0.093 RESID 8 (D): H 8.293 8.293 7.884 0.409 RESID 9 (Q): N 121.706 121.706 117.705 4.001 RESID 9 (Q): HA 4.335 4.335 4.066 0.269 RESID 9 (Q): CA 57.493 57.493 58.678 -1.185 RESID 9 (Q): CB 28.739 28.739 28.401 0.338 RESID 9 (Q): H 8.290 8.290 7.959 0.331 RESID 10 (T): N 115.700 115.700 116.070 -0.370 RESID 10 (T): HA 3.802 3.802 3.736 0.066 RESID 10 (T): CA 67.728 67.728 66.211 1.517 RESID 10 (T): CB 68.615 68.615 68.300 0.315 RESID 10 (T): H 8.193 8.193 7.754 0.439 RESID 11 (A): N 123.074 123.074 122.417 0.657 RESID 11 (A): HA 4.029 4.029 4.069 -0.040 RESID 11 (A): CA 55.685 55.685 54.611 1.074 RESID 11 (A): CB 17.965 17.965 17.982 -0.017 RESID 11 (A): H 8.242 8.242 7.857 0.385 RESID 12 (A): N 121.630 121.630 119.732 1.898 RESID 12 (A): HA 4.174 4.174 4.031 0.143 RESID 12 (A): CA 54.962 54.962 54.170 0.792 RESID 12 (A): CB 18.209 18.209 18.392 -0.183 RESID 12 (A): H 7.994 7.994 7.576 0.418 RESID 13 (L): N 118.959 118.959 119.207 -0.248 RESID 13 (L): HA 4.180 4.180 3.671 0.509 RESID 13 (L): CA 58.084 58.084 57.148 0.936 RESID 13 (L): CB 42.138 42.138 41.792 0.346 RESID 13 (L): H 8.084 8.084 7.398 0.686 RESID 14 (M): N 118.344 118.344 114.844 3.500 RESID 14 (M): HA 4.251 4.251 3.648 0.603 RESID 14 (M): CA 57.168 57.168 58.357 -1.189 RESID 14 (M): CB 30.824 30.824 31.568 -0.744 RESID 14 (M): H 8.735 8.735 8.347 0.388 RESID 15 (A): N 121.078 121.078 120.907 0.171 RESID 15 (A): HA 4.132 4.132 4.174 -0.042 RESID 15 (A): CA 55.284 55.284 54.682 0.602 RESID 15 (A): CB 17.851 17.851 17.947 -0.096 RESID 15 (A): H 7.934 7.934 7.625 0.309 RESID 16 (H): N 117.529 117.529 117.509 0.020 RESID 16 (H): HA 4.540 4.540 4.307 0.233 RESID 16 (H): CA 58.801 58.801 57.939 0.862 RESID 16 (H): CB 29.589 29.589 29.250 0.339 RESID 16 (H): H 7.779 7.779 7.459 0.320 RESID 17 (L): N 118.416 118.416 118.324 0.092 RESID 17 (L): HA 4.193 4.193 4.341 -0.148 RESID 17 (L): CA 58.663 58.663 58.148 0.515 RESID 17 (L): CB 41.036 41.036 41.898 -0.862 RESID 17 (L): H 8.108 8.108 7.328 0.780 RESID 18 (F): N 120.735 120.735 118.534 2.201 RESID 18 (F): HA 4.238 4.238 4.208 0.030 RESID 18 (F): CA 60.141 60.141 59.393 0.748 RESID 18 (F): CB 38.486 38.486 37.525 0.961 RESID 18 (F): H 8.671 8.671 7.416 1.255 RESID 19 (E): N 120.792 120.792 118.052 2.740 RESID 19 (E): HA 4.048 4.048 4.158 -0.110 RESID 19 (E): CA 58.995 58.995 58.564 0.431 RESID 19 (E): CB 29.401 29.401 29.383 0.018 RESID 19 (E): H 8.274 8.274 7.869 0.405 RESID 20 (M): N 116.057 116.057 115.928 0.129 RESID 20 (M): HA 4.171 4.171 4.402 -0.231 RESID 20 (M): CA 56.651 56.651 55.929 0.722 RESID 20 (M): CB 34.798 34.798 33.551 1.247 RESID 20 (M): H 7.428 7.428 8.240 -0.812 RESID 21 (G): N 104.987 104.987 104.111 0.876 RESID 21 (G): CA 44.857 44.857 44.879 -0.022 RESID 21 (G): H 7.655 7.655 7.749 -0.094 RESID 22 (F): N 123.944 123.944 120.646 3.298 RESID 22 (F): HA 4.841 4.841 4.239 0.602 RESID 22 (F): CA 56.627 56.627 61.401 -4.774 RESID 22 (F): CB 37.409 37.409 39.517 -2.108 RESID 22 (F): H 7.893 7.893 7.352 0.541 RESID 23 (C): N 119.030 119.030 117.801 1.229 RESID 23 (C): HA 3.883 3.883 4.228 -0.345 RESID 23 (C): CA 57.848 57.848 60.125 -2.277 RESID 23 (C): CB 28.368 28.368 26.189 2.179 RESID 23 (C): H 7.872 7.872 8.704 -0.832 RESID 24 (D): N 123.683 123.683 121.166 2.517 RESID 24 (D): HA 4.732 4.732 5.010 -0.278 RESID 24 (D): CA 52.560 52.560 54.121 -1.562 RESID 24 (D): CB 40.308 40.308 41.945 -1.637 RESID 24 (D): H 9.239 9.239 8.655 0.584 RESID 25 (R): N 124.745 124.745 123.384 1.361 RESID 25 (R): HA 4.000 4.000 4.200 -0.200 RESID 25 (R): CA 60.689 60.689 58.969 1.720 RESID 25 (R): CB 31.249 31.249 29.763 1.486 RESID 25 (R): H 8.311 8.311 8.734 -0.423 RESID 26 (Q): N 115.947 115.947 118.378 -2.431 RESID 26 (Q): HA 4.032 4.032 4.174 -0.142 RESID 26 (Q): CA 59.164 59.164 58.862 0.302 RESID 26 (Q): CB 28.241 28.241 28.210 0.031 RESID 26 (Q): H 8.305 8.305 8.554 -0.249 RESID 27 (L): N 124.102 124.102 121.910 2.192 RESID 27 (L): HA 4.020 4.020 4.012 0.008 RESID 27 (L): CA 57.684 57.684 57.961 -0.277 RESID 27 (L): CB 41.635 41.635 41.200 0.435 RESID 27 (L): H 7.650 7.650 8.215 -0.565 RESID 28 (N): N 117.933 117.933 116.838 1.095 RESID 28 (N): HA 4.051 4.051 4.261 -0.210 RESID 28 (N): CA 55.899 55.899 55.931 -0.032 RESID 28 (N): CB 38.283 38.283 37.928 0.355 RESID 28 (N): H 8.593 8.593 8.189 0.404 RESID 29 (L): N 119.088 119.088 121.510 -2.422 RESID 29 (L): HA 4.029 4.029 4.180 -0.151 RESID 29 (L): CA 58.227 58.227 57.804 0.423 RESID 29 (L): CB 42.176 42.176 41.460 0.716 RESID 29 (L): H 8.255 8.255 7.518 0.737 RESID 30 (R): N 119.126 119.126 119.605 -0.479 RESID 30 (R): HA 3.975 3.975 4.120 -0.145 RESID 30 (R): CA 59.874 59.874 58.550 1.324 RESID 30 (R): CB 30.139 30.139 29.442 0.697 RESID 30 (R): H 7.658 7.658 7.967 -0.309 RESID 31 (L): N 119.791 119.791 120.793 -1.002 RESID 31 (L): HA 4.050 4.050 4.114 -0.064 RESID 31 (L): CA 57.591 57.591 57.213 0.378 RESID 31 (L): CB 42.692 42.692 41.308 1.384 RESID 31 (L): H 8.557 8.557 8.446 0.111 RESID 32 (L): N 121.080 121.080 120.217 0.863 RESID 32 (L): HA 3.473 3.473 3.841 -0.368 RESID 32 (L): CA 58.569 58.569 58.465 0.104 RESID 32 (L): CB 41.220 41.220 41.536 -0.316 RESID 32 (L): H 8.822 8.822 7.991 0.831 RESID 33 (K): N 116.581 116.581 116.575 0.006 RESID 33 (K): HA 3.623 3.623 4.182 -0.559 RESID 33 (K): CA 59.669 59.669 58.300 1.369 RESID 33 (K): CB 32.299 32.299 31.648 0.651 RESID 33 (K): H 7.510 7.510 7.708 -0.198 RESID 34 (K): N 121.781 121.781 118.530 3.251 RESID 34 (K): HA 3.798 3.798 4.057 -0.259 RESID 34 (K): CA 59.309 59.309 58.234 1.075 RESID 34 (K): CB 33.521 33.521 32.590 0.931 RESID 34 (K): H 7.915 7.915 7.445 0.470 RESID 35 (H): N 113.017 113.017 113.998 -0.981 RESID 35 (H): HA 4.778 4.778 4.635 0.143 RESID 35 (H): CA 55.537 55.537 55.699 -0.162 RESID 35 (H): CB 30.222 30.222 30.050 0.172 RESID 35 (H): H 7.662 7.662 7.995 -0.333 RESID 36 (N): N 119.419 119.419 117.871 1.548 RESID 36 (N): HA 4.255 4.255 4.390 -0.135 RESID 36 (N): CA 55.064 55.064 54.116 0.948 RESID 36 (N): CB 37.203 37.203 36.898 0.305 RESID 36 (N): H 7.781 7.781 7.954 -0.173 RESID 37 (Y): N 107.213 107.213 113.743 -6.530 RESID 37 (Y): HA 4.209 4.209 4.080 0.129 RESID 37 (Y): CA 60.808 60.808 59.164 1.644 RESID 37 (Y): CB 33.954 33.954 36.198 -2.244 RESID 37 (Y): H 9.103 9.103 8.855 0.248 RESID 38 (N): N 116.482 116.482 119.315 -2.833 RESID 38 (N): HA 4.815 4.815 4.983 -0.168 RESID 38 (N): CA 52.678 52.678 51.478 1.200 RESID 38 (N): CB 38.481 38.481 38.502 -0.021 RESID 38 (N): H 7.249 7.249 8.008 -0.759 RESID 39 (I): N 126.777 126.777 125.436 1.341 RESID 39 (I): HA 3.775 3.775 3.685 0.090 RESID 39 (I): CA 63.012 63.012 63.182 -0.170 RESID 39 (I): CB 38.437 38.437 38.220 0.217 RESID 39 (I): H 8.568 8.568 8.511 0.057 RESID 40 (L): N 122.044 122.044 118.501 3.543 RESID 40 (L): HA 4.018 4.018 3.786 0.232 RESID 40 (L): CA 58.200 58.200 57.849 0.352 RESID 40 (L): CB 40.699 40.699 40.895 -0.196 RESID 40 (L): H 7.993 7.993 7.990 0.003 RESID 41 (Q): N 119.421 119.421 116.115 3.306 RESID 41 (Q): HA 3.756 3.756 3.832 -0.076 RESID 41 (Q): CA 58.318 58.318 57.521 0.797 RESID 41 (Q): CB 28.104 28.104 27.891 0.213 RESID 41 (Q): H 7.555 7.555 7.560 -0.005 RESID 42 (V): N 119.806 119.806 121.352 -1.546 RESID 42 (V): HA 3.192 3.192 3.666 -0.474 RESID 42 (V): CA 67.354 67.354 66.681 0.673 RESID 42 (V): CB 31.545 31.545 31.402 0.143 RESID 42 (V): H 7.454 7.454 8.231 -0.777 RESID 43 (V): N 118.511 118.511 118.710 -0.199 RESID 43 (V): HA 3.140 3.140 3.323 -0.183 RESID 43 (V): CA 66.968 66.968 66.872 0.096 RESID 43 (V): CB 31.767 31.767 31.003 0.764 RESID 43 (V): H 8.396 8.396 8.409 -0.013 RESID 44 (T): N 114.155 114.155 116.270 -2.115 RESID 44 (T): HA 3.673 3.673 3.901 -0.228 RESID 44 (T): CA 67.784 67.784 67.451 0.333 RESID 44 (T): CB 68.711 68.711 68.392 0.319 RESID 44 (T): H 7.767 7.767 7.569 0.198 RESID 45 (E): N 121.134 121.134 122.313 -1.179 RESID 45 (E): HA 4.042 4.042 4.168 -0.126 RESID 45 (E): CA 60.235 60.235 59.092 1.143 RESID 45 (E): CB 28.602 28.602 29.150 -0.548 RESID 45 (E): H 7.326 7.326 7.709 -0.383 RESID 46 (L): N 120.965 120.965 119.920 1.045 RESID 46 (L): HA 3.750 3.750 3.894 -0.144 RESID 46 (L): CA 58.307 58.307 57.629 0.678 RESID 46 (L): CB 41.516 41.516 40.984 0.532 RESID 46 (L): H 8.362 8.362 7.754 0.608 RESID 47 (L): N 118.138 118.138 119.660 -1.522 RESID 47 (L): HA 4.184 4.184 4.302 -0.118 RESID 47 (L): CA 57.227 57.227 57.977 -0.750 RESID 47 (L): CB 42.117 42.117 41.996 0.121 RESID 47 (L): H 8.200 8.200 8.160 0.040 RESID 48 (Q): N 118.147 118.147 118.150 -0.003 RESID 48 (Q): HA 4.196 4.196 3.999 0.197 RESID 48 (Q): CA 57.521 57.521 58.853 -1.332 RESID 48 (Q): CB 28.501 28.501 29.011 -0.510 RESID 48 (Q): H 7.643 7.643 8.114 -0.471 RESID 49 (L): N 119.709 119.709 119.773 -0.064 RESID 49 (L): HA 4.226 4.226 4.133 0.093 RESID 49 (L): CA 56.336 56.336 57.813 -1.477 RESID 49 (L): CB 42.333 42.333 42.061 0.272 RESID 49 (L): H 7.966 7.966 8.488 -0.522 RESID 50 (N): N 117.058 117.058 113.395 3.663 RESID 50 (N): HA 4.731 4.731 4.749 -0.018 RESID 50 (N): CA 53.671 53.671 53.231 0.440 RESID 50 (N): CB 39.191 39.191 38.488 0.703 RESID 50 (N): H 7.930 7.930 7.708 0.222 RESID 51 (N): N 119.097 119.097 118.377 0.720 RESID 51 (N): HA 4.806 4.806 4.770 0.036 RESID 51 (N): CA 53.435 53.435 54.383 -0.948 RESID 51 (N): CB 39.175 39.175 40.239 -1.064 RESID 51 (N): H 8.114 8.114 8.319 -0.205 N HA C CA CB H RESID 3 (L): 2.122 0.141 ----- -0.244 0.062 0.208 RESID 4 (G): 0.546 ----- ----- -0.490 ----- -0.065 RESID 5 (S): 0.456 0.422 ----- -0.597 1.570 -0.164 RESID 6 (S): 2.717 -0.205 ----- 1.801 -0.622 0.659 RESID 7 (E): -3.861 -0.133 ----- -0.648 -0.116 -0.398 RESID 8 (D): 1.400 0.178 ----- -1.318 -0.093 0.409 RESID 9 (Q): 4.001 0.269 ----- -1.185 0.338 0.331 RESID 10 (T): -0.370 0.066 ----- 1.517 0.315 0.439 RESID 11 (A): 0.657 -0.040 ----- 1.074 -0.017 0.385 RESID 12 (A): 1.898 0.143 ----- 0.792 -0.183 0.418 RESID 13 (L): -0.248 0.509 ----- 0.936 0.346 0.686 RESID 14 (M): 3.500 0.603 ----- -1.189 -0.744 0.388 RESID 15 (A): 0.171 -0.042 ----- 0.602 -0.096 0.309 RESID 16 (H): 0.020 0.233 ----- 0.862 0.339 0.320 RESID 17 (L): 0.092 -0.148 ----- 0.515 -0.862 0.780 RESID 18 (F): 2.201 0.030 ----- 0.748 0.961 1.255 RESID 19 (E): 2.740 -0.110 ----- 0.431 0.018 0.405 RESID 20 (M): 0.129 -0.231 ----- 0.722 1.247 -0.812 RESID 21 (G): 0.876 ----- ----- -0.022 ----- -0.094 RESID 22 (F): 3.298 0.602 ----- -4.774 -2.108 0.541 RESID 23 (C): 1.229 -0.345 ----- -2.277 2.179 -0.832 RESID 24 (D): 2.517 -0.278 ----- -1.562 -1.637 0.584 RESID 25 (R): 1.361 -0.200 ----- 1.720 1.486 -0.423 RESID 26 (Q): -2.431 -0.142 ----- 0.302 0.031 -0.249 RESID 27 (L): 2.192 0.008 ----- -0.277 0.435 -0.565 RESID 28 (N): 1.095 -0.210 ----- -0.032 0.355 0.404 RESID 29 (L): -2.422 -0.151 ----- 0.423 0.716 0.737 RESID 30 (R): -0.479 -0.145 ----- 1.324 0.697 -0.309 RESID 31 (L): -1.002 -0.064 ----- 0.378 1.384 0.111 RESID 32 (L): 0.863 -0.368 ----- 0.104 -0.316 0.831 RESID 33 (K): 0.006 -0.559 ----- 1.369 0.651 -0.198 RESID 34 (K): 3.251 -0.259 ----- 1.075 0.931 0.470 RESID 35 (H): -0.981 0.143 ----- -0.162 0.172 -0.333 RESID 36 (N): 1.548 -0.135 ----- 0.948 0.305 -0.173 RESID 37 (Y): -6.530 0.129 ----- 1.644 -2.244 0.248 RESID 38 (N): -2.833 -0.168 ----- 1.200 -0.021 -0.759 RESID 39 (I): 1.341 0.090 ----- -0.170 0.217 0.057 RESID 40 (L): 3.543 0.232 ----- 0.352 -0.196 0.003 RESID 41 (Q): 3.306 -0.076 ----- 0.797 0.213 -0.005 RESID 42 (V): -1.546 -0.474 ----- 0.673 0.143 -0.777 RESID 43 (V): -0.199 -0.183 ----- 0.096 0.764 -0.013 RESID 44 (T): -2.115 -0.228 ----- 0.333 0.319 0.198 RESID 45 (E): -1.179 -0.126 ----- 1.143 -0.548 -0.383 RESID 46 (L): 1.045 -0.144 ----- 0.678 0.532 0.608 RESID 47 (L): -1.522 -0.118 ----- -0.750 0.121 0.040 RESID 48 (Q): -0.003 0.197 ----- -1.332 -0.510 -0.471 RESID 49 (L): -0.064 0.093 ----- -1.477 0.272 -0.522 RESID 50 (N): 3.663 -0.018 ----- 0.440 0.703 0.222 RESID 51 (N): 0.720 0.036 ----- -0.948 -1.064 -0.205 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 49 Average Difference: -0.545 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 52 Average Difference: 0.021 +/- 0.248 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: 1.181 ppm Count: 50 Average Difference: -0.129 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 48 Average Difference: -0.132 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 49 Average Difference: -0.088 +/- 0.481 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.419 0.310 RESID 2 (P): CA 63.151 63.151 63.427 -0.276 RESID 2 (P): CB 32.357 32.357 32.444 -0.087 RESID 3 (L): N 122.408 122.408 121.739 0.669 RESID 3 (L): HA 4.356 4.356 4.412 -0.056 RESID 3 (L): CA 55.432 55.432 54.448 0.984 RESID 3 (L): CB 42.314 42.314 42.304 0.010 RESID 3 (L): H 8.542 8.542 7.795 0.747 RESID 4 (G): N 109.946 109.946 112.580 -2.634 RESID 4 (G): CA 45.294 45.294 44.978 0.316 RESID 4 (G): H 8.406 8.406 8.726 -0.320 RESID 5 (S): N 115.532 115.532 116.386 -0.854 RESID 5 (S): HA 4.501 4.501 4.499 0.002 RESID 5 (S): CA 58.036 58.036 58.445 -0.409 RESID 5 (S): CB 64.169 64.169 64.042 0.127 RESID 5 (S): H 8.216 8.216 8.096 0.120 RESID 6 (S): N 117.955 117.955 115.229 2.726 RESID 6 (S): HA 4.420 4.420 4.651 -0.231 RESID 6 (S): CA 58.902 58.902 57.593 1.309 RESID 6 (S): CB 63.798 63.798 64.100 -0.302 RESID 6 (S): H 8.460 8.460 8.436 0.024 RESID 7 (E): N 122.747 122.747 127.809 -5.062 RESID 7 (E): HA 4.025 4.025 4.167 -0.142 RESID 7 (E): CA 58.068 58.068 58.513 -0.445 RESID 7 (E): CB 29.753 29.753 29.773 -0.020 RESID 7 (E): H 8.550 8.550 9.064 -0.514 RESID 8 (D): N 120.868 120.868 119.038 1.830 RESID 8 (D): HA 4.495 4.495 4.329 0.166 RESID 8 (D): CA 55.590 55.590 56.888 -1.298 RESID 8 (D): CB 40.662 40.662 40.733 -0.071 RESID 8 (D): H 8.293 8.293 7.876 0.417 RESID 9 (Q): N 121.706 121.706 119.070 2.636 RESID 9 (Q): HA 4.335 4.335 4.070 0.265 RESID 9 (Q): CA 57.493 57.493 58.629 -1.136 RESID 9 (Q): CB 28.739 28.739 28.148 0.591 RESID 9 (Q): H 8.290 8.290 7.577 0.713 RESID 10 (T): N 115.700 115.700 116.473 -0.773 RESID 10 (T): HA 3.802 3.802 3.762 0.040 RESID 10 (T): CA 67.728 67.728 65.879 1.849 RESID 10 (T): CB 68.615 68.615 67.929 0.686 RESID 10 (T): H 8.193 8.193 7.659 0.534 RESID 11 (A): N 123.074 123.074 121.883 1.191 RESID 11 (A): HA 4.029 4.029 4.042 -0.013 RESID 11 (A): CA 55.685 55.685 54.851 0.834 RESID 11 (A): CB 17.965 17.965 18.059 -0.094 RESID 11 (A): H 8.242 8.242 7.540 0.702 RESID 12 (A): N 121.630 121.630 120.976 0.654 RESID 12 (A): HA 4.174 4.174 4.059 0.115 RESID 12 (A): CA 54.962 54.962 54.345 0.617 RESID 12 (A): CB 18.209 18.209 18.339 -0.130 RESID 12 (A): H 7.994 7.994 7.463 0.531 RESID 13 (L): N 118.959 118.959 118.862 0.097 RESID 13 (L): HA 4.180 4.180 3.430 0.750 RESID 13 (L): CA 58.084 58.084 57.145 0.939 RESID 13 (L): CB 42.138 42.138 41.490 0.648 RESID 13 (L): H 8.084 8.084 7.391 0.693 RESID 14 (M): N 118.344 118.344 115.814 2.530 RESID 14 (M): HA 4.251 4.251 3.602 0.649 RESID 14 (M): CA 57.168 57.168 58.248 -1.080 RESID 14 (M): CB 30.824 30.824 31.642 -0.818 RESID 14 (M): H 8.735 8.735 8.070 0.665 RESID 15 (A): N 121.078 121.078 120.799 0.279 RESID 15 (A): HA 4.132 4.132 4.270 -0.138 RESID 15 (A): CA 55.284 55.284 54.973 0.311 RESID 15 (A): CB 17.851 17.851 17.920 -0.069 RESID 15 (A): H 7.934 7.934 7.700 0.234 RESID 16 (H): N 117.529 117.529 116.230 1.299 RESID 16 (H): HA 4.540 4.540 4.628 -0.088 RESID 16 (H): CA 58.801 58.801 57.390 1.411 RESID 16 (H): CB 29.589 29.589 29.186 0.403 RESID 16 (H): H 7.779 7.779 7.467 0.312 RESID 17 (L): N 118.416 118.416 119.367 -0.951 RESID 17 (L): HA 4.193 4.193 4.286 -0.093 RESID 17 (L): CA 58.663 58.663 57.939 0.724 RESID 17 (L): CB 41.036 41.036 41.891 -0.855 RESID 17 (L): H 8.108 8.108 7.254 0.854 RESID 18 (F): N 120.735 120.735 118.239 2.496 RESID 18 (F): HA 4.238 4.238 4.162 0.076 RESID 18 (F): CA 60.141 60.141 59.590 0.551 RESID 18 (F): CB 38.486 38.486 37.554 0.931 RESID 18 (F): H 8.671 8.671 7.826 0.845 RESID 19 (E): N 120.792 120.792 118.894 1.898 RESID 19 (E): HA 4.048 4.048 4.084 -0.036 RESID 19 (E): CA 58.995 58.995 58.901 0.094 RESID 19 (E): CB 29.401 29.401 29.199 0.202 RESID 19 (E): H 8.274 8.274 7.924 0.350 RESID 20 (M): N 116.057 116.057 117.543 -1.486 RESID 20 (M): HA 4.171 4.171 4.227 -0.056 RESID 20 (M): CA 56.651 56.651 56.545 0.106 RESID 20 (M): CB 34.798 34.798 33.529 1.269 RESID 20 (M): H 7.428 7.428 7.787 -0.359 RESID 21 (G): N 104.987 104.987 103.809 1.178 RESID 21 (G): CA 44.857 44.857 44.829 0.028 RESID 21 (G): H 7.655 7.655 7.599 0.056 RESID 22 (F): N 123.944 123.944 120.546 3.398 RESID 22 (F): HA 4.841 4.841 4.282 0.559 RESID 22 (F): CA 56.627 56.627 61.315 -4.688 RESID 22 (F): CB 37.409 37.409 39.561 -2.152 RESID 22 (F): H 7.893 7.893 7.395 0.498 RESID 23 (C): N 119.030 119.030 116.465 2.565 RESID 23 (C): HA 3.883 3.883 4.280 -0.397 RESID 23 (C): CA 57.848 57.848 59.644 -1.796 RESID 23 (C): CB 28.368 28.368 25.631 2.737 RESID 23 (C): H 7.872 7.872 8.695 -0.823 RESID 24 (D): N 123.683 123.683 119.516 4.167 RESID 24 (D): HA 4.732 4.732 5.049 -0.317 RESID 24 (D): CA 52.560 52.560 54.011 -1.451 RESID 24 (D): CB 40.308 40.308 41.286 -0.978 RESID 24 (D): H 9.239 9.239 8.602 0.637 RESID 25 (R): N 124.745 124.745 123.841 0.904 RESID 25 (R): HA 4.000 4.000 4.192 -0.192 RESID 25 (R): CA 60.689 60.689 59.151 1.538 RESID 25 (R): CB 31.249 31.249 29.980 1.269 RESID 25 (R): H 8.311 8.311 8.649 -0.338 RESID 26 (Q): N 115.947 115.947 118.191 -2.244 RESID 26 (Q): HA 4.032 4.032 4.165 -0.133 RESID 26 (Q): CA 59.164 59.164 58.337 0.827 RESID 26 (Q): CB 28.241 28.241 28.024 0.217 RESID 26 (Q): H 8.305 8.305 8.648 -0.343 RESID 27 (L): N 124.102 124.102 122.521 1.581 RESID 27 (L): HA 4.020 4.020 4.046 -0.026 RESID 27 (L): CA 57.684 57.684 57.644 0.040 RESID 27 (L): CB 41.635 41.635 41.606 0.029 RESID 27 (L): H 7.650 7.650 7.518 0.132 RESID 28 (N): N 117.933 117.933 117.336 0.597 RESID 28 (N): HA 4.051 4.051 4.265 -0.214 RESID 28 (N): CA 55.899 55.899 56.050 -0.151 RESID 28 (N): CB 38.283 38.283 37.997 0.286 RESID 28 (N): H 8.593 8.593 8.163 0.430 RESID 29 (L): N 119.088 119.088 121.250 -2.162 RESID 29 (L): HA 4.029 4.029 4.178 -0.149 RESID 29 (L): CA 58.227 58.227 57.810 0.417 RESID 29 (L): CB 42.176 42.176 41.457 0.719 RESID 29 (L): H 8.255 8.255 7.676 0.579 RESID 30 (R): N 119.126 119.126 119.615 -0.489 RESID 30 (R): HA 3.975 3.975 4.109 -0.134 RESID 30 (R): CA 59.874 59.874 58.540 1.334 RESID 30 (R): CB 30.139 30.139 29.396 0.743 RESID 30 (R): H 7.658 7.658 7.691 -0.033 RESID 31 (L): N 119.791 119.791 120.662 -0.871 RESID 31 (L): HA 4.050 4.050 4.122 -0.072 RESID 31 (L): CA 57.591 57.591 56.922 0.669 RESID 31 (L): CB 42.692 42.692 41.336 1.357 RESID 31 (L): H 8.557 8.557 8.477 0.080 RESID 32 (L): N 121.080 121.080 120.138 0.942 RESID 32 (L): HA 3.473 3.473 3.813 -0.340 RESID 32 (L): CA 58.569 58.569 58.453 0.116 RESID 32 (L): CB 41.220 41.220 41.488 -0.268 RESID 32 (L): H 8.822 8.822 7.885 0.937 RESID 33 (K): N 116.581 116.581 115.619 0.962 RESID 33 (K): HA 3.623 3.623 4.155 -0.532 RESID 33 (K): CA 59.669 59.669 58.682 0.987 RESID 33 (K): CB 32.299 32.299 31.887 0.412 RESID 33 (K): H 7.510 7.510 7.618 -0.108 RESID 34 (K): N 121.781 121.781 118.566 3.215 RESID 34 (K): HA 3.798 3.798 4.057 -0.259 RESID 34 (K): CA 59.309 59.309 58.248 1.061 RESID 34 (K): CB 33.521 33.521 32.566 0.955 RESID 34 (K): H 7.915 7.915 7.439 0.476 RESID 35 (H): N 113.017 113.017 113.703 -0.686 RESID 35 (H): HA 4.778 4.778 4.624 0.154 RESID 35 (H): CA 55.537 55.537 55.644 -0.107 RESID 35 (H): CB 30.222 30.222 29.677 0.545 RESID 35 (H): H 7.662 7.662 7.971 -0.309 RESID 36 (N): N 119.419 119.419 117.546 1.873 RESID 36 (N): HA 4.255 4.255 4.450 -0.195 RESID 36 (N): CA 55.064 55.064 54.065 0.999 RESID 36 (N): CB 37.203 37.203 36.758 0.445 RESID 36 (N): H 7.781 7.781 7.904 -0.123 RESID 37 (Y): N 107.213 107.213 112.844 -5.631 RESID 37 (Y): HA 4.209 4.209 4.077 0.132 RESID 37 (Y): CA 60.808 60.808 59.477 1.331 RESID 37 (Y): CB 33.954 33.954 36.187 -2.233 RESID 37 (Y): H 9.103 9.103 8.697 0.406 RESID 38 (N): N 116.482 116.482 119.286 -2.804 RESID 38 (N): HA 4.815 4.815 4.987 -0.172 RESID 38 (N): CA 52.678 52.678 51.725 0.953 RESID 38 (N): CB 38.481 38.481 38.730 -0.249 RESID 38 (N): H 7.249 7.249 8.003 -0.754 RESID 39 (I): N 126.777 126.777 125.603 1.174 RESID 39 (I): HA 3.775 3.775 3.707 0.068 RESID 39 (I): CA 63.012 63.012 63.184 -0.172 RESID 39 (I): CB 38.437 38.437 38.257 0.180 RESID 39 (I): H 8.568 8.568 8.556 0.012 RESID 40 (L): N 122.044 122.044 118.345 3.699 RESID 40 (L): HA 4.018 4.018 3.816 0.202 RESID 40 (L): CA 58.200 58.200 58.118 0.082 RESID 40 (L): CB 40.699 40.699 40.913 -0.214 RESID 40 (L): H 7.993 7.993 7.993 -0.000 RESID 41 (Q): N 119.421 119.421 116.273 3.148 RESID 41 (Q): HA 3.756 3.756 3.884 -0.128 RESID 41 (Q): CA 58.318 58.318 57.456 0.862 RESID 41 (Q): CB 28.104 28.104 27.724 0.380 RESID 41 (Q): H 7.555 7.555 7.559 -0.004 RESID 42 (V): N 119.806 119.806 121.632 -1.826 RESID 42 (V): HA 3.192 3.192 3.725 -0.533 RESID 42 (V): CA 67.354 67.354 65.290 2.064 RESID 42 (V): CB 31.545 31.545 30.924 0.621 RESID 42 (V): H 7.454 7.454 8.124 -0.670 RESID 43 (V): N 118.511 118.511 119.286 -0.775 RESID 43 (V): HA 3.140 3.140 3.424 -0.284 RESID 43 (V): CA 66.968 66.968 66.954 0.014 RESID 43 (V): CB 31.767 31.767 30.841 0.926 RESID 43 (V): H 8.396 8.396 8.520 -0.124 RESID 44 (T): N 114.155 114.155 115.218 -1.063 RESID 44 (T): HA 3.673 3.673 3.946 -0.273 RESID 44 (T): CA 67.784 67.784 67.373 0.411 RESID 44 (T): CB 68.711 68.711 68.415 0.296 RESID 44 (T): H 7.767 7.767 7.633 0.134 RESID 45 (E): N 121.134 121.134 122.729 -1.595 RESID 45 (E): HA 4.042 4.042 4.129 -0.087 RESID 45 (E): CA 60.235 60.235 59.528 0.707 RESID 45 (E): CB 28.602 28.602 29.294 -0.692 RESID 45 (E): H 7.326 7.326 7.598 -0.272 RESID 46 (L): N 120.965 120.965 120.114 0.851 RESID 46 (L): HA 3.750 3.750 3.882 -0.132 RESID 46 (L): CA 58.307 58.307 57.914 0.393 RESID 46 (L): CB 41.516 41.516 40.783 0.733 RESID 46 (L): H 8.362 8.362 7.785 0.577 RESID 47 (L): N 118.138 118.138 119.493 -1.355 RESID 47 (L): HA 4.184 4.184 4.249 -0.065 RESID 47 (L): CA 57.227 57.227 58.275 -1.048 RESID 47 (L): CB 42.117 42.117 42.030 0.087 RESID 47 (L): H 8.200 8.200 7.958 0.242 RESID 48 (Q): N 118.147 118.147 118.976 -0.829 RESID 48 (Q): HA 4.196 4.196 3.971 0.225 RESID 48 (Q): CA 57.521 57.521 59.063 -1.542 RESID 48 (Q): CB 28.501 28.501 28.874 -0.373 RESID 48 (Q): H 7.643 7.643 8.163 -0.520 RESID 49 (L): N 119.709 119.709 118.519 1.190 RESID 49 (L): HA 4.226 4.226 4.142 0.084 RESID 49 (L): CA 56.336 56.336 57.332 -0.996 RESID 49 (L): CB 42.333 42.333 41.983 0.350 RESID 49 (L): H 7.966 7.966 8.557 -0.591 RESID 50 (N): N 117.058 117.058 114.514 2.544 RESID 50 (N): HA 4.731 4.731 4.795 -0.064 RESID 50 (N): CA 53.671 53.671 52.775 0.896 RESID 50 (N): CB 39.191 39.191 38.660 0.531 RESID 50 (N): H 7.930 7.930 7.724 0.206 RESID 51 (N): N 119.097 119.097 119.029 0.068 RESID 51 (N): HA 4.806 4.806 4.639 0.167 RESID 51 (N): CA 53.435 53.435 55.187 -1.752 RESID 51 (N): CB 39.175 39.175 38.449 0.726 RESID 51 (N): H 8.114 8.114 7.999 0.115 N HA C CA CB H RESID 3 (L): 0.669 -0.056 ----- 0.984 0.010 0.747 RESID 4 (G): -2.634 ----- ----- 0.316 ----- -0.320 RESID 5 (S): -0.854 0.002 ----- -0.409 0.127 0.120 RESID 6 (S): 2.726 -0.231 ----- 1.309 -0.302 0.024 RESID 7 (E): -5.062 -0.142 ----- -0.445 -0.020 -0.514 RESID 8 (D): 1.830 0.166 ----- -1.298 -0.071 0.417 RESID 9 (Q): 2.636 0.265 ----- -1.136 0.591 0.713 RESID 10 (T): -0.773 0.040 ----- 1.849 0.686 0.534 RESID 11 (A): 1.191 -0.013 ----- 0.834 -0.094 0.702 RESID 12 (A): 0.654 0.115 ----- 0.617 -0.130 0.531 RESID 13 (L): 0.097 0.750 ----- 0.939 0.648 0.693 RESID 14 (M): 2.530 0.649 ----- -1.080 -0.818 0.665 RESID 15 (A): 0.279 -0.138 ----- 0.311 -0.069 0.234 RESID 16 (H): 1.299 -0.088 ----- 1.411 0.403 0.312 RESID 17 (L): -0.951 -0.093 ----- 0.724 -0.855 0.854 RESID 18 (F): 2.496 0.076 ----- 0.551 0.931 0.845 RESID 19 (E): 1.898 -0.036 ----- 0.094 0.202 0.350 RESID 20 (M): -1.486 -0.056 ----- 0.106 1.269 -0.359 RESID 21 (G): 1.178 ----- ----- 0.028 ----- 0.056 RESID 22 (F): 3.398 0.559 ----- -4.688 -2.152 0.498 RESID 23 (C): 2.565 -0.397 ----- -1.796 2.737 -0.823 RESID 24 (D): 4.167 -0.317 ----- -1.451 -0.978 0.637 RESID 25 (R): 0.904 -0.192 ----- 1.538 1.269 -0.338 RESID 26 (Q): -2.244 -0.133 ----- 0.827 0.217 -0.343 RESID 27 (L): 1.581 -0.026 ----- 0.040 0.029 0.132 RESID 28 (N): 0.597 -0.214 ----- -0.151 0.286 0.430 RESID 29 (L): -2.162 -0.149 ----- 0.417 0.719 0.579 RESID 30 (R): -0.489 -0.134 ----- 1.334 0.743 -0.033 RESID 31 (L): -0.871 -0.072 ----- 0.669 1.357 0.080 RESID 32 (L): 0.942 -0.340 ----- 0.116 -0.268 0.937 RESID 33 (K): 0.962 -0.532 ----- 0.987 0.412 -0.108 RESID 34 (K): 3.215 -0.259 ----- 1.061 0.955 0.476 RESID 35 (H): -0.686 0.154 ----- -0.107 0.545 -0.309 RESID 36 (N): 1.873 -0.195 ----- 0.999 0.445 -0.123 RESID 37 (Y): -5.631 0.132 ----- 1.331 -2.233 0.406 RESID 38 (N): -2.804 -0.172 ----- 0.953 -0.249 -0.754 RESID 39 (I): 1.174 0.068 ----- -0.172 0.180 0.012 RESID 40 (L): 3.699 0.202 ----- 0.082 -0.214 -0.000 RESID 41 (Q): 3.148 -0.128 ----- 0.862 0.380 -0.004 RESID 42 (V): -1.826 -0.533 ----- 2.064 0.621 -0.670 RESID 43 (V): -0.775 -0.284 ----- 0.014 0.926 -0.124 RESID 44 (T): -1.063 -0.273 ----- 0.411 0.296 0.134 RESID 45 (E): -1.595 -0.087 ----- 0.707 -0.692 -0.272 RESID 46 (L): 0.851 -0.132 ----- 0.393 0.733 0.577 RESID 47 (L): -1.355 -0.065 ----- -1.048 0.087 0.242 RESID 48 (Q): -0.829 0.225 ----- -1.542 -0.373 -0.520 RESID 49 (L): 1.190 0.084 ----- -0.996 0.350 -0.591 RESID 50 (N): 2.544 -0.064 ----- 0.896 0.531 0.206 RESID 51 (N): 0.068 0.167 ----- -1.752 0.726 0.115 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 49 Average Difference: -0.373 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 52 Average Difference: 0.036 +/- 0.257 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: 1.170 ppm Count: 50 Average Difference: -0.149 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 48 Average Difference: -0.204 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 49 Average Difference: -0.144 +/- 0.459 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.490 0.239 RESID 2 (P): CA 63.151 63.151 62.860 0.291 RESID 2 (P): CB 32.357 32.357 32.518 -0.161 RESID 3 (L): N 122.408 122.408 122.370 0.038 RESID 3 (L): HA 4.356 4.356 4.301 0.055 RESID 3 (L): CA 55.432 55.432 54.794 0.638 RESID 3 (L): CB 42.314 42.314 41.320 0.994 RESID 3 (L): H 8.542 8.542 7.738 0.804 RESID 4 (G): N 109.946 109.946 114.943 -4.997 RESID 4 (G): CA 45.294 45.294 45.309 -0.015 RESID 4 (G): H 8.406 8.406 7.775 0.631 RESID 5 (S): N 115.532 115.532 116.827 -1.295 RESID 5 (S): HA 4.501 4.501 4.639 -0.138 RESID 5 (S): CA 58.036 58.036 57.737 0.299 RESID 5 (S): CB 64.169 64.169 62.555 1.614 RESID 5 (S): H 8.216 8.216 8.395 -0.179 RESID 6 (S): N 117.955 117.955 118.878 -0.923 RESID 6 (S): HA 4.420 4.420 4.540 -0.120 RESID 6 (S): CA 58.902 58.902 58.334 0.568 RESID 6 (S): CB 63.798 63.798 65.414 -1.616 RESID 6 (S): H 8.460 8.460 7.838 0.622 RESID 7 (E): N 122.747 122.747 123.257 -0.510 RESID 7 (E): HA 4.025 4.025 4.117 -0.092 RESID 7 (E): CA 58.068 58.068 58.654 -0.586 RESID 7 (E): CB 29.753 29.753 30.055 -0.302 RESID 7 (E): H 8.550 8.550 9.006 -0.456 RESID 8 (D): N 120.868 120.868 118.436 2.432 RESID 8 (D): HA 4.495 4.495 4.384 0.111 RESID 8 (D): CA 55.590 55.590 56.709 -1.119 RESID 8 (D): CB 40.662 40.662 40.575 0.087 RESID 8 (D): H 8.293 8.293 8.537 -0.244 RESID 9 (Q): N 121.706 121.706 119.014 2.692 RESID 9 (Q): HA 4.335 4.335 4.061 0.274 RESID 9 (Q): CA 57.493 57.493 58.617 -1.124 RESID 9 (Q): CB 28.739 28.739 28.352 0.387 RESID 9 (Q): H 8.290 8.290 7.646 0.644 RESID 10 (T): N 115.700 115.700 116.869 -1.169 RESID 10 (T): HA 3.802 3.802 3.716 0.086 RESID 10 (T): CA 67.728 67.728 66.920 0.808 RESID 10 (T): CB 68.615 68.615 68.327 0.288 RESID 10 (T): H 8.193 8.193 7.655 0.538 RESID 11 (A): N 123.074 123.074 122.081 0.993 RESID 11 (A): HA 4.029 4.029 4.042 -0.013 RESID 11 (A): CA 55.685 55.685 54.843 0.842 RESID 11 (A): CB 17.965 17.965 18.108 -0.143 RESID 11 (A): H 8.242 8.242 7.505 0.737 RESID 12 (A): N 121.630 121.630 121.211 0.419 RESID 12 (A): HA 4.174 4.174 4.009 0.165 RESID 12 (A): CA 54.962 54.962 54.436 0.526 RESID 12 (A): CB 18.209 18.209 18.259 -0.050 RESID 12 (A): H 7.994 7.994 7.457 0.537 RESID 13 (L): N 118.959 118.959 118.993 -0.034 RESID 13 (L): HA 4.180 4.180 3.427 0.753 RESID 13 (L): CA 58.084 58.084 57.244 0.840 RESID 13 (L): CB 42.138 42.138 41.484 0.654 RESID 13 (L): H 8.084 8.084 7.417 0.667 RESID 14 (M): N 118.344 118.344 116.653 1.691 RESID 14 (M): HA 4.251 4.251 3.532 0.719 RESID 14 (M): CA 57.168 57.168 58.750 -1.582 RESID 14 (M): CB 30.824 30.824 31.989 -1.165 RESID 14 (M): H 8.735 8.735 8.170 0.565 RESID 15 (A): N 121.078 121.078 120.458 0.620 RESID 15 (A): HA 4.132 4.132 4.222 -0.090 RESID 15 (A): CA 55.284 55.284 54.872 0.412 RESID 15 (A): CB 17.851 17.851 17.921 -0.070 RESID 15 (A): H 7.934 7.934 7.502 0.432 RESID 16 (H): N 117.529 117.529 116.693 0.836 RESID 16 (H): HA 4.540 4.540 4.339 0.201 RESID 16 (H): CA 58.801 58.801 57.844 0.957 RESID 16 (H): CB 29.589 29.589 29.194 0.395 RESID 16 (H): H 7.779 7.779 7.581 0.198 RESID 17 (L): N 118.416 118.416 118.725 -0.309 RESID 17 (L): HA 4.193 4.193 4.336 -0.143 RESID 17 (L): CA 58.663 58.663 58.004 0.659 RESID 17 (L): CB 41.036 41.036 41.873 -0.837 RESID 17 (L): H 8.108 8.108 7.111 0.997 RESID 18 (F): N 120.735 120.735 117.742 2.993 RESID 18 (F): HA 4.238 4.238 4.228 0.010 RESID 18 (F): CA 60.141 60.141 59.092 1.049 RESID 18 (F): CB 38.486 38.486 37.468 1.018 RESID 18 (F): H 8.671 8.671 7.559 1.112 RESID 19 (E): N 120.792 120.792 118.098 2.694 RESID 19 (E): HA 4.048 4.048 4.152 -0.104 RESID 19 (E): CA 58.995 58.995 58.622 0.373 RESID 19 (E): CB 29.401 29.401 29.480 -0.079 RESID 19 (E): H 8.274 8.274 7.800 0.474 RESID 20 (M): N 116.057 116.057 115.995 0.062 RESID 20 (M): HA 4.171 4.171 4.367 -0.196 RESID 20 (M): CA 56.651 56.651 55.784 0.867 RESID 20 (M): CB 34.798 34.798 33.364 1.434 RESID 20 (M): H 7.428 7.428 8.176 -0.748 RESID 21 (G): N 104.987 104.987 103.985 1.002 RESID 21 (G): CA 44.857 44.857 44.868 -0.011 RESID 21 (G): H 7.655 7.655 7.713 -0.058 RESID 22 (F): N 123.944 123.944 120.736 3.208 RESID 22 (F): HA 4.841 4.841 4.242 0.599 RESID 22 (F): CA 56.627 56.627 61.446 -4.819 RESID 22 (F): CB 37.409 37.409 39.541 -2.132 RESID 22 (F): H 7.893 7.893 7.399 0.494 RESID 23 (C): N 119.030 119.030 115.294 3.736 RESID 23 (C): HA 3.883 3.883 4.272 -0.389 RESID 23 (C): CA 57.848 57.848 59.845 -1.997 RESID 23 (C): CB 28.368 28.368 26.132 2.236 RESID 23 (C): H 7.872 7.872 8.951 -1.079 RESID 24 (D): N 123.683 123.683 118.432 5.251 RESID 24 (D): HA 4.732 4.732 4.890 -0.158 RESID 24 (D): CA 52.560 52.560 52.571 -0.010 RESID 24 (D): CB 40.308 40.308 40.726 -0.418 RESID 24 (D): H 9.239 9.239 8.446 0.793 RESID 25 (R): N 124.745 124.745 123.655 1.090 RESID 25 (R): HA 4.000 4.000 4.125 -0.125 RESID 25 (R): CA 60.689 60.689 59.404 1.285 RESID 25 (R): CB 31.249 31.249 29.601 1.648 RESID 25 (R): H 8.311 8.311 8.823 -0.512 RESID 26 (Q): N 115.947 115.947 118.676 -2.729 RESID 26 (Q): HA 4.032 4.032 4.202 -0.170 RESID 26 (Q): CA 59.164 59.164 58.039 1.125 RESID 26 (Q): CB 28.241 28.241 27.966 0.275 RESID 26 (Q): H 8.305 8.305 8.215 0.090 RESID 27 (L): N 124.102 124.102 122.582 1.520 RESID 27 (L): HA 4.020 4.020 4.044 -0.024 RESID 27 (L): CA 57.684 57.684 57.690 -0.006 RESID 27 (L): CB 41.635 41.635 41.603 0.032 RESID 27 (L): H 7.650 7.650 7.752 -0.102 RESID 28 (N): N 117.933 117.933 117.627 0.306 RESID 28 (N): HA 4.051 4.051 4.275 -0.224 RESID 28 (N): CA 55.899 55.899 55.988 -0.089 RESID 28 (N): CB 38.283 38.283 37.880 0.403 RESID 28 (N): H 8.593 8.593 8.275 0.318 RESID 29 (L): N 119.088 119.088 121.206 -2.118 RESID 29 (L): HA 4.029 4.029 4.191 -0.162 RESID 29 (L): CA 58.227 58.227 57.739 0.488 RESID 29 (L): CB 42.176 42.176 41.459 0.717 RESID 29 (L): H 8.255 8.255 7.642 0.613 RESID 30 (R): N 119.126 119.126 119.698 -0.572 RESID 30 (R): HA 3.975 3.975 4.102 -0.127 RESID 30 (R): CA 59.874 59.874 58.565 1.309 RESID 30 (R): CB 30.139 30.139 29.392 0.747 RESID 30 (R): H 7.658 7.658 7.709 -0.051 RESID 31 (L): N 119.791 119.791 120.649 -0.858 RESID 31 (L): HA 4.050 4.050 4.116 -0.066 RESID 31 (L): CA 57.591 57.591 57.129 0.462 RESID 31 (L): CB 42.692 42.692 41.316 1.376 RESID 31 (L): H 8.557 8.557 8.464 0.093 RESID 32 (L): N 121.080 121.080 120.166 0.914 RESID 32 (L): HA 3.473 3.473 3.812 -0.339 RESID 32 (L): CA 58.569 58.569 58.435 0.133 RESID 32 (L): CB 41.220 41.220 41.475 -0.255 RESID 32 (L): H 8.822 8.822 7.820 1.002 RESID 33 (K): N 116.581 116.581 116.362 0.219 RESID 33 (K): HA 3.623 3.623 4.162 -0.539 RESID 33 (K): CA 59.669 59.669 58.661 1.008 RESID 33 (K): CB 32.299 32.299 31.830 0.469 RESID 33 (K): H 7.510 7.510 7.679 -0.169 RESID 34 (K): N 121.781 121.781 118.648 3.133 RESID 34 (K): HA 3.798 3.798 4.076 -0.278 RESID 34 (K): CA 59.309 59.309 58.168 1.141 RESID 34 (K): CB 33.521 33.521 32.472 1.049 RESID 34 (K): H 7.915 7.915 7.599 0.316 RESID 35 (H): N 113.017 113.017 114.162 -1.145 RESID 35 (H): HA 4.778 4.778 4.630 0.148 RESID 35 (H): CA 55.537 55.537 56.129 -0.592 RESID 35 (H): CB 30.222 30.222 29.976 0.246 RESID 35 (H): H 7.662 7.662 8.068 -0.406 RESID 36 (N): N 119.419 119.419 116.418 3.001 RESID 36 (N): HA 4.255 4.255 4.427 -0.172 RESID 36 (N): CA 55.064 55.064 54.243 0.821 RESID 36 (N): CB 37.203 37.203 35.945 1.258 RESID 36 (N): H 7.781 7.781 7.969 -0.188 RESID 37 (Y): N 107.213 107.213 113.396 -6.183 RESID 37 (Y): HA 4.209 4.209 4.067 0.142 RESID 37 (Y): CA 60.808 60.808 59.686 1.122 RESID 37 (Y): CB 33.954 33.954 36.005 -2.051 RESID 37 (Y): H 9.103 9.103 8.874 0.229 RESID 38 (N): N 116.482 116.482 118.487 -2.005 RESID 38 (N): HA 4.815 4.815 4.992 -0.177 RESID 38 (N): CA 52.678 52.678 51.598 1.080 RESID 38 (N): CB 38.481 38.481 39.073 -0.592 RESID 38 (N): H 7.249 7.249 7.993 -0.744 RESID 39 (I): N 126.777 126.777 125.098 1.679 RESID 39 (I): HA 3.775 3.775 3.657 0.118 RESID 39 (I): CA 63.012 63.012 63.454 -0.442 RESID 39 (I): CB 38.437 38.437 38.253 0.184 RESID 39 (I): H 8.568 8.568 8.545 0.023 RESID 40 (L): N 122.044 122.044 117.904 4.140 RESID 40 (L): HA 4.018 4.018 3.838 0.179 RESID 40 (L): CA 58.200 58.200 58.065 0.135 RESID 40 (L): CB 40.699 40.699 41.159 -0.460 RESID 40 (L): H 7.993 7.993 7.953 0.040 RESID 41 (Q): N 119.421 119.421 116.192 3.229 RESID 41 (Q): HA 3.756 3.756 3.867 -0.111 RESID 41 (Q): CA 58.318 58.318 57.423 0.895 RESID 41 (Q): CB 28.104 28.104 27.658 0.446 RESID 41 (Q): H 7.555 7.555 7.491 0.064 RESID 42 (V): N 119.806 119.806 121.595 -1.789 RESID 42 (V): HA 3.192 3.192 3.630 -0.438 RESID 42 (V): CA 67.354 67.354 67.112 0.242 RESID 42 (V): CB 31.545 31.545 31.686 -0.141 RESID 42 (V): H 7.454 7.454 8.092 -0.638 RESID 43 (V): N 118.511 118.511 119.417 -0.906 RESID 43 (V): HA 3.140 3.140 3.303 -0.163 RESID 43 (V): CA 66.968 66.968 67.295 -0.327 RESID 43 (V): CB 31.767 31.767 31.578 0.189 RESID 43 (V): H 8.396 8.396 8.331 0.065 RESID 44 (T): N 114.155 114.155 116.020 -1.865 RESID 44 (T): HA 3.673 3.673 3.828 -0.155 RESID 44 (T): CA 67.784 67.784 67.577 0.207 RESID 44 (T): CB 68.711 68.711 68.507 0.204 RESID 44 (T): H 7.767 7.767 7.566 0.201 RESID 45 (E): N 121.134 121.134 121.872 -0.738 RESID 45 (E): HA 4.042 4.042 4.126 -0.084 RESID 45 (E): CA 60.235 60.235 59.553 0.682 RESID 45 (E): CB 28.602 28.602 29.467 -0.865 RESID 45 (E): H 7.326 7.326 7.614 -0.288 RESID 46 (L): N 120.965 120.965 119.746 1.219 RESID 46 (L): HA 3.750 3.750 3.823 -0.073 RESID 46 (L): CA 58.307 58.307 57.772 0.535 RESID 46 (L): CB 41.516 41.516 40.762 0.754 RESID 46 (L): H 8.362 8.362 7.801 0.561 RESID 47 (L): N 118.138 118.138 120.528 -2.390 RESID 47 (L): HA 4.184 4.184 4.277 -0.093 RESID 47 (L): CA 57.227 57.227 58.388 -1.161 RESID 47 (L): CB 42.117 42.117 41.977 0.140 RESID 47 (L): H 8.200 8.200 8.480 -0.280 RESID 48 (Q): N 118.147 118.147 117.987 0.160 RESID 48 (Q): HA 4.196 4.196 4.044 0.152 RESID 48 (Q): CA 57.521 57.521 58.634 -1.113 RESID 48 (Q): CB 28.501 28.501 29.096 -0.595 RESID 48 (Q): H 7.643 7.643 7.912 -0.269 RESID 49 (L): N 119.709 119.709 120.598 -0.889 RESID 49 (L): HA 4.226 4.226 4.146 0.080 RESID 49 (L): CA 56.336 56.336 57.835 -1.499 RESID 49 (L): CB 42.333 42.333 41.606 0.727 RESID 49 (L): H 7.966 7.966 8.619 -0.653 RESID 50 (N): N 117.058 117.058 113.590 3.468 RESID 50 (N): HA 4.731 4.731 4.785 -0.054 RESID 50 (N): CA 53.671 53.671 53.396 0.275 RESID 50 (N): CB 39.191 39.191 38.890 0.301 RESID 50 (N): H 7.930 7.930 8.072 -0.142 RESID 51 (N): N 119.097 119.097 118.435 0.662 RESID 51 (N): HA 4.806 4.806 4.775 0.031 RESID 51 (N): CA 53.435 53.435 54.179 -0.744 RESID 51 (N): CB 39.175 39.175 40.307 -1.133 RESID 51 (N): H 8.114 8.114 8.183 -0.069 N HA C CA CB H RESID 3 (L): 0.038 0.055 ----- 0.638 0.994 0.804 RESID 4 (G): -4.997 ----- ----- -0.015 ----- 0.631 RESID 5 (S): -1.295 -0.138 ----- 0.299 1.614 -0.179 RESID 6 (S): -0.923 -0.120 ----- 0.568 -1.616 0.622 RESID 7 (E): -0.510 -0.092 ----- -0.586 -0.302 -0.456 RESID 8 (D): 2.432 0.111 ----- -1.119 0.087 -0.244 RESID 9 (Q): 2.692 0.274 ----- -1.124 0.387 0.644 RESID 10 (T): -1.169 0.086 ----- 0.808 0.288 0.538 RESID 11 (A): 0.993 -0.013 ----- 0.842 -0.143 0.737 RESID 12 (A): 0.419 0.165 ----- 0.526 -0.050 0.537 RESID 13 (L): -0.034 0.753 ----- 0.840 0.654 0.667 RESID 14 (M): 1.691 0.719 ----- -1.582 -1.165 0.565 RESID 15 (A): 0.620 -0.090 ----- 0.412 -0.070 0.432 RESID 16 (H): 0.836 0.201 ----- 0.957 0.395 0.198 RESID 17 (L): -0.309 -0.143 ----- 0.659 -0.837 0.997 RESID 18 (F): 2.993 0.010 ----- 1.049 1.018 1.112 RESID 19 (E): 2.694 -0.104 ----- 0.373 -0.079 0.474 RESID 20 (M): 0.062 -0.196 ----- 0.867 1.434 -0.748 RESID 21 (G): 1.002 ----- ----- -0.011 ----- -0.058 RESID 22 (F): 3.208 0.599 ----- -4.819 -2.132 0.494 RESID 23 (C): 3.736 -0.389 ----- -1.997 2.236 -1.079 RESID 24 (D): 5.251 -0.158 ----- -0.010 -0.418 0.793 RESID 25 (R): 1.090 -0.125 ----- 1.285 1.648 -0.512 RESID 26 (Q): -2.729 -0.170 ----- 1.125 0.275 0.090 RESID 27 (L): 1.520 -0.024 ----- -0.006 0.032 -0.102 RESID 28 (N): 0.306 -0.224 ----- -0.089 0.403 0.318 RESID 29 (L): -2.118 -0.162 ----- 0.488 0.717 0.613 RESID 30 (R): -0.572 -0.127 ----- 1.309 0.747 -0.051 RESID 31 (L): -0.858 -0.066 ----- 0.462 1.376 0.093 RESID 32 (L): 0.914 -0.339 ----- 0.133 -0.255 1.002 RESID 33 (K): 0.219 -0.539 ----- 1.008 0.469 -0.169 RESID 34 (K): 3.133 -0.278 ----- 1.141 1.049 0.316 RESID 35 (H): -1.145 0.148 ----- -0.592 0.246 -0.406 RESID 36 (N): 3.001 -0.172 ----- 0.821 1.258 -0.188 RESID 37 (Y): -6.183 0.142 ----- 1.122 -2.051 0.229 RESID 38 (N): -2.005 -0.177 ----- 1.080 -0.592 -0.744 RESID 39 (I): 1.679 0.118 ----- -0.442 0.184 0.023 RESID 40 (L): 4.140 0.179 ----- 0.135 -0.460 0.040 RESID 41 (Q): 3.229 -0.111 ----- 0.895 0.446 0.064 RESID 42 (V): -1.789 -0.438 ----- 0.242 -0.141 -0.638 RESID 43 (V): -0.906 -0.163 ----- -0.327 0.189 0.065 RESID 44 (T): -1.865 -0.155 ----- 0.207 0.204 0.201 RESID 45 (E): -0.738 -0.084 ----- 0.682 -0.865 -0.288 RESID 46 (L): 1.219 -0.073 ----- 0.535 0.754 0.561 RESID 47 (L): -2.390 -0.093 ----- -1.161 0.140 -0.280 RESID 48 (Q): 0.160 0.152 ----- -1.113 -0.595 -0.269 RESID 49 (L): -0.889 0.080 ----- -1.499 0.727 -0.653 RESID 50 (N): 3.468 -0.054 ----- 0.275 0.301 -0.142 RESID 51 (N): 0.662 0.031 ----- -0.744 -1.133 -0.069 DATA CS_STAT_INFO N RMS: 2.283 ppm Count: 49 Average Difference: -0.408 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 52 Average Difference: 0.031 +/- 0.257 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: 1.074 ppm Count: 50 Average Difference: -0.097 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 48 Average Difference: -0.150 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 49 Average Difference: -0.134 +/- 0.512 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.482 0.247 RESID 2 (P): CA 63.151 63.151 64.056 -0.905 RESID 2 (P): CB 32.357 32.357 32.379 -0.022 RESID 3 (L): N 122.408 122.408 118.408 4.000 RESID 3 (L): HA 4.356 4.356 4.659 -0.303 RESID 3 (L): CA 55.432 55.432 54.687 0.745 RESID 3 (L): CB 42.314 42.314 42.502 -0.188 RESID 3 (L): H 8.542 8.542 8.118 0.424 RESID 4 (G): N 109.946 109.946 107.246 2.700 RESID 4 (G): CA 45.294 45.294 44.216 1.078 RESID 4 (G): H 8.406 8.406 7.371 1.035 RESID 5 (S): N 115.532 115.532 114.855 0.677 RESID 5 (S): HA 4.501 4.501 4.799 -0.298 RESID 5 (S): CA 58.036 58.036 57.528 0.508 RESID 5 (S): CB 64.169 64.169 65.566 -1.397 RESID 5 (S): H 8.216 8.216 8.307 -0.091 RESID 6 (S): N 117.955 117.955 118.530 -0.575 RESID 6 (S): HA 4.420 4.420 4.751 -0.331 RESID 6 (S): CA 58.902 58.902 57.875 1.027 RESID 6 (S): CB 63.798 63.798 63.590 0.208 RESID 6 (S): H 8.460 8.460 8.686 -0.226 RESID 7 (E): N 122.747 122.747 125.730 -2.983 RESID 7 (E): HA 4.025 4.025 4.026 -0.001 RESID 7 (E): CA 58.068 58.068 59.152 -1.084 RESID 7 (E): CB 29.753 29.753 29.909 -0.156 RESID 7 (E): H 8.550 8.550 8.834 -0.284 RESID 8 (D): N 120.868 120.868 119.244 1.624 RESID 8 (D): HA 4.495 4.495 4.281 0.214 RESID 8 (D): CA 55.590 55.590 56.888 -1.298 RESID 8 (D): CB 40.662 40.662 40.555 0.107 RESID 8 (D): H 8.293 8.293 8.489 -0.196 RESID 9 (Q): N 121.706 121.706 117.330 4.376 RESID 9 (Q): HA 4.335 4.335 3.979 0.356 RESID 9 (Q): CA 57.493 57.493 58.578 -1.085 RESID 9 (Q): CB 28.739 28.739 28.261 0.478 RESID 9 (Q): H 8.290 8.290 7.962 0.328 RESID 10 (T): N 115.700 115.700 117.247 -1.547 RESID 10 (T): HA 3.802 3.802 3.776 0.026 RESID 10 (T): CA 67.728 67.728 65.806 1.922 RESID 10 (T): CB 68.615 68.615 68.365 0.250 RESID 10 (T): H 8.193 8.193 8.154 0.039 RESID 11 (A): N 123.074 123.074 122.510 0.564 RESID 11 (A): HA 4.029 4.029 4.032 -0.003 RESID 11 (A): CA 55.685 55.685 54.723 0.962 RESID 11 (A): CB 17.965 17.965 18.042 -0.077 RESID 11 (A): H 8.242 8.242 7.731 0.511 RESID 12 (A): N 121.630 121.630 119.746 1.884 RESID 12 (A): HA 4.174 4.174 4.035 0.139 RESID 12 (A): CA 54.962 54.962 54.175 0.787 RESID 12 (A): CB 18.209 18.209 18.402 -0.193 RESID 12 (A): H 7.994 7.994 7.569 0.425 RESID 13 (L): N 118.959 118.959 119.198 -0.239 RESID 13 (L): HA 4.180 4.180 3.688 0.492 RESID 13 (L): CA 58.084 58.084 57.165 0.919 RESID 13 (L): CB 42.138 42.138 41.809 0.329 RESID 13 (L): H 8.084 8.084 7.414 0.670 RESID 14 (M): N 118.344 118.344 114.857 3.487 RESID 14 (M): HA 4.251 4.251 3.648 0.603 RESID 14 (M): CA 57.168 57.168 58.361 -1.193 RESID 14 (M): CB 30.824 30.824 31.576 -0.752 RESID 14 (M): H 8.735 8.735 8.356 0.379 RESID 15 (A): N 121.078 121.078 120.864 0.214 RESID 15 (A): HA 4.132 4.132 4.183 -0.051 RESID 15 (A): CA 55.284 55.284 54.663 0.621 RESID 15 (A): CB 17.851 17.851 17.961 -0.110 RESID 15 (A): H 7.934 7.934 7.629 0.305 RESID 16 (H): N 117.529 117.529 117.337 0.192 RESID 16 (H): HA 4.540 4.540 4.604 -0.064 RESID 16 (H): CA 58.801 58.801 57.572 1.229 RESID 16 (H): CB 29.589 29.589 29.230 0.360 RESID 16 (H): H 7.779 7.779 7.471 0.308 RESID 17 (L): N 118.416 118.416 118.657 -0.241 RESID 17 (L): HA 4.193 4.193 4.293 -0.100 RESID 17 (L): CA 58.663 58.663 58.091 0.572 RESID 17 (L): CB 41.036 41.036 41.733 -0.697 RESID 17 (L): H 8.108 8.108 7.204 0.904 RESID 18 (F): N 120.735 120.735 118.679 2.056 RESID 18 (F): HA 4.238 4.238 4.186 0.052 RESID 18 (F): CA 60.141 60.141 59.477 0.664 RESID 18 (F): CB 38.486 38.486 37.541 0.945 RESID 18 (F): H 8.671 8.671 7.453 1.218 RESID 19 (E): N 120.792 120.792 118.369 2.423 RESID 19 (E): HA 4.048 4.048 4.112 -0.064 RESID 19 (E): CA 58.995 58.995 58.660 0.335 RESID 19 (E): CB 29.401 29.401 29.545 -0.144 RESID 19 (E): H 8.274 8.274 7.817 0.457 RESID 20 (M): N 116.057 116.057 116.199 -0.142 RESID 20 (M): HA 4.171 4.171 4.379 -0.208 RESID 20 (M): CA 56.651 56.651 55.782 0.869 RESID 20 (M): CB 34.798 34.798 33.367 1.431 RESID 20 (M): H 7.428 7.428 8.190 -0.762 RESID 21 (G): N 104.987 104.987 104.096 0.891 RESID 21 (G): CA 44.857 44.857 44.875 -0.018 RESID 21 (G): H 7.655 7.655 7.736 -0.081 RESID 22 (F): N 123.944 123.944 120.660 3.284 RESID 22 (F): HA 4.841 4.841 4.232 0.609 RESID 22 (F): CA 56.627 56.627 61.330 -4.703 RESID 22 (F): CB 37.409 37.409 39.575 -2.166 RESID 22 (F): H 7.893 7.893 7.392 0.501 RESID 23 (C): N 119.030 119.030 117.960 1.070 RESID 23 (C): HA 3.883 3.883 4.222 -0.339 RESID 23 (C): CA 57.848 57.848 59.938 -2.090 RESID 23 (C): CB 28.368 28.368 26.289 2.079 RESID 23 (C): H 7.872 7.872 8.717 -0.845 RESID 24 (D): N 123.683 123.683 120.946 2.737 RESID 24 (D): HA 4.732 4.732 5.023 -0.291 RESID 24 (D): CA 52.560 52.560 54.111 -1.551 RESID 24 (D): CB 40.308 40.308 41.821 -1.513 RESID 24 (D): H 9.239 9.239 8.647 0.592 RESID 25 (R): N 124.745 124.745 123.021 1.724 RESID 25 (R): HA 4.000 4.000 4.200 -0.200 RESID 25 (R): CA 60.689 60.689 58.951 1.738 RESID 25 (R): CB 31.249 31.249 29.808 1.441 RESID 25 (R): H 8.311 8.311 8.708 -0.397 RESID 26 (Q): N 115.947 115.947 118.193 -2.246 RESID 26 (Q): HA 4.032 4.032 4.147 -0.115 RESID 26 (Q): CA 59.164 59.164 58.992 0.172 RESID 26 (Q): CB 28.241 28.241 28.196 0.045 RESID 26 (Q): H 8.305 8.305 8.502 -0.197 RESID 27 (L): N 124.102 124.102 121.564 2.538 RESID 27 (L): HA 4.020 4.020 3.982 0.038 RESID 27 (L): CA 57.684 57.684 58.059 -0.375 RESID 27 (L): CB 41.635 41.635 41.332 0.303 RESID 27 (L): H 7.650 7.650 7.603 0.047 RESID 28 (N): N 117.933 117.933 117.201 0.732 RESID 28 (N): HA 4.051 4.051 4.272 -0.221 RESID 28 (N): CA 55.899 55.899 55.888 0.011 RESID 28 (N): CB 38.283 38.283 37.787 0.496 RESID 28 (N): H 8.593 8.593 8.153 0.440 RESID 29 (L): N 119.088 119.088 121.502 -2.414 RESID 29 (L): HA 4.029 4.029 4.165 -0.136 RESID 29 (L): CA 58.227 58.227 57.797 0.430 RESID 29 (L): CB 42.176 42.176 41.451 0.725 RESID 29 (L): H 8.255 8.255 7.504 0.751 RESID 30 (R): N 119.126 119.126 119.620 -0.494 RESID 30 (R): HA 3.975 3.975 4.111 -0.136 RESID 30 (R): CA 59.874 59.874 58.552 1.322 RESID 30 (R): CB 30.139 30.139 29.442 0.697 RESID 30 (R): H 7.658 7.658 7.940 -0.282 RESID 31 (L): N 119.791 119.791 120.756 -0.965 RESID 31 (L): HA 4.050 4.050 4.128 -0.078 RESID 31 (L): CA 57.591 57.591 57.190 0.401 RESID 31 (L): CB 42.692 42.692 41.325 1.367 RESID 31 (L): H 8.557 8.557 8.444 0.113 RESID 32 (L): N 121.080 121.080 120.090 0.990 RESID 32 (L): HA 3.473 3.473 3.800 -0.327 RESID 32 (L): CA 58.569 58.569 58.472 0.097 RESID 32 (L): CB 41.220 41.220 41.488 -0.268 RESID 32 (L): H 8.822 8.822 7.969 0.853 RESID 33 (K): N 116.581 116.581 115.882 0.699 RESID 33 (K): HA 3.623 3.623 4.152 -0.529 RESID 33 (K): CA 59.669 59.669 58.763 0.906 RESID 33 (K): CB 32.299 32.299 31.947 0.352 RESID 33 (K): H 7.510 7.510 7.609 -0.099 RESID 34 (K): N 121.781 121.781 118.425 3.356 RESID 34 (K): HA 3.798 3.798 4.057 -0.259 RESID 34 (K): CA 59.309 59.309 58.261 1.048 RESID 34 (K): CB 33.521 33.521 32.570 0.951 RESID 34 (K): H 7.915 7.915 7.370 0.545 RESID 35 (H): N 113.017 113.017 114.138 -1.121 RESID 35 (H): HA 4.778 4.778 4.656 0.122 RESID 35 (H): CA 55.537 55.537 55.909 -0.372 RESID 35 (H): CB 30.222 30.222 30.011 0.211 RESID 35 (H): H 7.662 7.662 7.930 -0.268 RESID 36 (N): N 119.419 119.419 117.598 1.821 RESID 36 (N): HA 4.255 4.255 4.452 -0.197 RESID 36 (N): CA 55.064 55.064 54.089 0.975 RESID 36 (N): CB 37.203 37.203 36.791 0.412 RESID 36 (N): H 7.781 7.781 7.913 -0.132 RESID 37 (Y): N 107.213 107.213 112.672 -5.459 RESID 37 (Y): HA 4.209 4.209 4.074 0.135 RESID 37 (Y): CA 60.808 60.808 59.780 1.028 RESID 37 (Y): CB 33.954 33.954 36.160 -2.206 RESID 37 (Y): H 9.103 9.103 8.667 0.436 RESID 38 (N): N 116.482 116.482 118.561 -2.079 RESID 38 (N): HA 4.815 4.815 4.989 -0.174 RESID 38 (N): CA 52.678 52.678 51.476 1.202 RESID 38 (N): CB 38.481 38.481 38.995 -0.514 RESID 38 (N): H 7.249 7.249 7.960 -0.711 RESID 39 (I): N 126.777 126.777 125.312 1.465 RESID 39 (I): HA 3.775 3.775 3.652 0.123 RESID 39 (I): CA 63.012 63.012 63.451 -0.439 RESID 39 (I): CB 38.437 38.437 38.250 0.187 RESID 39 (I): H 8.568 8.568 8.519 0.049 RESID 40 (L): N 122.044 122.044 117.388 4.656 RESID 40 (L): HA 4.018 4.018 3.827 0.191 RESID 40 (L): CA 58.200 58.200 58.127 0.073 RESID 40 (L): CB 40.699 40.699 41.084 -0.385 RESID 40 (L): H 7.993 7.993 7.965 0.028 RESID 41 (Q): N 119.421 119.421 117.250 2.171 RESID 41 (Q): HA 3.756 3.756 3.859 -0.103 RESID 41 (Q): CA 58.318 58.318 58.144 0.174 RESID 41 (Q): CB 28.104 28.104 28.112 -0.008 RESID 41 (Q): H 7.555 7.555 7.496 0.059 RESID 42 (V): N 119.806 119.806 121.517 -1.711 RESID 42 (V): HA 3.192 3.192 3.615 -0.423 RESID 42 (V): CA 67.354 67.354 66.962 0.392 RESID 42 (V): CB 31.545 31.545 31.608 -0.063 RESID 42 (V): H 7.454 7.454 8.188 -0.734 RESID 43 (V): N 118.511 118.511 118.982 -0.471 RESID 43 (V): HA 3.140 3.140 3.404 -0.264 RESID 43 (V): CA 66.968 66.968 66.225 0.743 RESID 43 (V): CB 31.767 31.767 30.570 1.197 RESID 43 (V): H 8.396 8.396 8.404 -0.008 RESID 44 (T): N 114.155 114.155 115.845 -1.690 RESID 44 (T): HA 3.673 3.673 3.907 -0.234 RESID 44 (T): CA 67.784 67.784 66.831 0.953 RESID 44 (T): CB 68.711 68.711 68.154 0.557 RESID 44 (T): H 7.767 7.767 7.610 0.157 RESID 45 (E): N 121.134 121.134 121.958 -0.824 RESID 45 (E): HA 4.042 4.042 4.160 -0.118 RESID 45 (E): CA 60.235 60.235 59.295 0.940 RESID 45 (E): CB 28.602 28.602 29.292 -0.690 RESID 45 (E): H 7.326 7.326 7.664 -0.338 RESID 46 (L): N 120.965 120.965 119.754 1.211 RESID 46 (L): HA 3.750 3.750 3.841 -0.091 RESID 46 (L): CA 58.307 58.307 57.965 0.342 RESID 46 (L): CB 41.516 41.516 40.865 0.651 RESID 46 (L): H 8.362 8.362 7.738 0.624 RESID 47 (L): N 118.138 118.138 120.015 -1.877 RESID 47 (L): HA 4.184 4.184 4.120 0.064 RESID 47 (L): CA 57.227 57.227 58.576 -1.349 RESID 47 (L): CB 42.117 42.117 41.814 0.303 RESID 47 (L): H 8.200 8.200 8.459 -0.259 RESID 48 (Q): N 118.147 118.147 118.084 0.063 RESID 48 (Q): HA 4.196 4.196 3.934 0.262 RESID 48 (Q): CA 57.521 57.521 59.097 -1.576 RESID 48 (Q): CB 28.501 28.501 28.691 -0.190 RESID 48 (Q): H 7.643 7.643 7.816 -0.173 RESID 49 (L): N 119.709 119.709 120.084 -0.375 RESID 49 (L): HA 4.226 4.226 4.089 0.137 RESID 49 (L): CA 56.336 56.336 58.007 -1.671 RESID 49 (L): CB 42.333 42.333 41.391 0.943 RESID 49 (L): H 7.966 7.966 8.627 -0.661 RESID 50 (N): N 117.058 117.058 116.595 0.463 RESID 50 (N): HA 4.731 4.731 4.661 0.070 RESID 50 (N): CA 53.671 53.671 54.640 -0.969 RESID 50 (N): CB 39.191 39.191 38.728 0.463 RESID 50 (N): H 7.930 7.930 8.044 -0.114 RESID 51 (N): N 119.097 119.097 117.576 1.521 RESID 51 (N): HA 4.806 4.806 4.641 0.165 RESID 51 (N): CA 53.435 53.435 53.541 -0.106 RESID 51 (N): CB 39.175 39.175 39.092 0.083 RESID 51 (N): H 8.114 8.114 8.054 0.060 N HA C CA CB H RESID 3 (L): 4.000 -0.303 ----- 0.745 -0.188 0.424 RESID 4 (G): 2.700 ----- ----- 1.078 ----- 1.035 RESID 5 (S): 0.677 -0.298 ----- 0.508 -1.397 -0.091 RESID 6 (S): -0.575 -0.331 ----- 1.027 0.208 -0.226 RESID 7 (E): -2.983 -0.001 ----- -1.084 -0.156 -0.284 RESID 8 (D): 1.624 0.214 ----- -1.298 0.107 -0.196 RESID 9 (Q): 4.376 0.356 ----- -1.085 0.478 0.328 RESID 10 (T): -1.547 0.026 ----- 1.922 0.250 0.039 RESID 11 (A): 0.564 -0.003 ----- 0.962 -0.077 0.511 RESID 12 (A): 1.884 0.139 ----- 0.787 -0.193 0.425 RESID 13 (L): -0.239 0.492 ----- 0.919 0.329 0.670 RESID 14 (M): 3.487 0.603 ----- -1.193 -0.752 0.379 RESID 15 (A): 0.214 -0.051 ----- 0.621 -0.110 0.305 RESID 16 (H): 0.192 -0.064 ----- 1.229 0.360 0.308 RESID 17 (L): -0.241 -0.100 ----- 0.572 -0.697 0.904 RESID 18 (F): 2.056 0.052 ----- 0.664 0.945 1.218 RESID 19 (E): 2.423 -0.064 ----- 0.335 -0.144 0.457 RESID 20 (M): -0.142 -0.208 ----- 0.869 1.431 -0.762 RESID 21 (G): 0.891 ----- ----- -0.018 ----- -0.081 RESID 22 (F): 3.284 0.609 ----- -4.703 -2.166 0.501 RESID 23 (C): 1.070 -0.339 ----- -2.090 2.079 -0.845 RESID 24 (D): 2.737 -0.291 ----- -1.551 -1.513 0.592 RESID 25 (R): 1.724 -0.200 ----- 1.738 1.441 -0.397 RESID 26 (Q): -2.246 -0.115 ----- 0.172 0.045 -0.197 RESID 27 (L): 2.538 0.038 ----- -0.375 0.303 0.047 RESID 28 (N): 0.732 -0.221 ----- 0.011 0.496 0.440 RESID 29 (L): -2.414 -0.136 ----- 0.430 0.725 0.751 RESID 30 (R): -0.494 -0.136 ----- 1.322 0.697 -0.282 RESID 31 (L): -0.965 -0.078 ----- 0.401 1.367 0.113 RESID 32 (L): 0.990 -0.327 ----- 0.097 -0.268 0.853 RESID 33 (K): 0.699 -0.529 ----- 0.906 0.352 -0.099 RESID 34 (K): 3.356 -0.259 ----- 1.048 0.951 0.545 RESID 35 (H): -1.121 0.122 ----- -0.372 0.211 -0.268 RESID 36 (N): 1.821 -0.197 ----- 0.975 0.412 -0.132 RESID 37 (Y): -5.459 0.135 ----- 1.028 -2.206 0.436 RESID 38 (N): -2.079 -0.174 ----- 1.202 -0.514 -0.711 RESID 39 (I): 1.465 0.123 ----- -0.439 0.187 0.049 RESID 40 (L): 4.656 0.191 ----- 0.073 -0.385 0.028 RESID 41 (Q): 2.171 -0.103 ----- 0.174 -0.008 0.059 RESID 42 (V): -1.711 -0.423 ----- 0.392 -0.063 -0.734 RESID 43 (V): -0.471 -0.264 ----- 0.743 1.197 -0.008 RESID 44 (T): -1.690 -0.234 ----- 0.953 0.557 0.157 RESID 45 (E): -0.824 -0.118 ----- 0.940 -0.690 -0.338 RESID 46 (L): 1.211 -0.091 ----- 0.342 0.651 0.624 RESID 47 (L): -1.877 0.064 ----- -1.349 0.303 -0.259 RESID 48 (Q): 0.063 0.262 ----- -1.576 -0.190 -0.173 RESID 49 (L): -0.375 0.137 ----- -1.671 0.943 -0.661 RESID 50 (N): 0.463 0.070 ----- -0.969 0.463 -0.114 RESID 51 (N): 1.521 0.165 ----- -0.106 0.083 0.060 DATA CS_STAT_INFO N RMS: 2.119 ppm Count: 49 Average Difference: -0.574 +/- 2.061 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 52 Average Difference: 0.022 +/- 0.254 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: 1.179 ppm Count: 50 Average Difference: -0.088 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 48 Average Difference: -0.121 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 49 Average Difference: -0.110 +/- 0.480 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.433 0.296 RESID 2 (P): CA 63.151 63.151 63.110 0.041 RESID 2 (P): CB 32.357 32.357 32.228 0.129 RESID 3 (L): N 122.408 122.408 118.725 3.683 RESID 3 (L): HA 4.356 4.356 4.125 0.231 RESID 3 (L): CA 55.432 55.432 55.461 -0.029 RESID 3 (L): CB 42.314 42.314 40.456 1.858 RESID 3 (L): H 8.542 8.542 8.117 0.425 RESID 4 (G): N 109.946 109.946 107.496 2.450 RESID 4 (G): CA 45.294 45.294 44.909 0.385 RESID 4 (G): H 8.406 8.406 7.889 0.517 RESID 5 (S): N 115.532 115.532 117.859 -2.327 RESID 5 (S): HA 4.501 4.501 4.803 -0.302 RESID 5 (S): CA 58.036 58.036 58.196 -0.160 RESID 5 (S): CB 64.169 64.169 63.331 0.838 RESID 5 (S): H 8.216 8.216 8.195 0.021 RESID 6 (S): N 117.955 117.955 122.142 -4.187 RESID 6 (S): HA 4.420 4.420 4.592 -0.172 RESID 6 (S): CA 58.902 58.902 58.025 0.877 RESID 6 (S): CB 63.798 63.798 65.013 -1.215 RESID 6 (S): H 8.460 8.460 8.518 -0.058 RESID 7 (E): N 122.747 122.747 123.936 -1.189 RESID 7 (E): HA 4.025 4.025 4.205 -0.180 RESID 7 (E): CA 58.068 58.068 58.126 -0.058 RESID 7 (E): CB 29.753 29.753 30.207 -0.454 RESID 7 (E): H 8.550 8.550 8.901 -0.351 RESID 8 (D): N 120.868 120.868 118.863 2.005 RESID 8 (D): HA 4.495 4.495 4.346 0.149 RESID 8 (D): CA 55.590 55.590 56.796 -1.206 RESID 8 (D): CB 40.662 40.662 40.680 -0.018 RESID 8 (D): H 8.293 8.293 8.605 -0.312 RESID 9 (Q): N 121.706 121.706 118.896 2.810 RESID 9 (Q): HA 4.335 4.335 4.091 0.244 RESID 9 (Q): CA 57.493 57.493 58.554 -1.061 RESID 9 (Q): CB 28.739 28.739 28.449 0.290 RESID 9 (Q): H 8.290 8.290 7.679 0.611 RESID 10 (T): N 115.700 115.700 117.195 -1.495 RESID 10 (T): HA 3.802 3.802 3.706 0.096 RESID 10 (T): CA 67.728 67.728 66.361 1.367 RESID 10 (T): CB 68.615 68.615 68.297 0.318 RESID 10 (T): H 8.193 8.193 7.674 0.519 RESID 11 (A): N 123.074 123.074 121.807 1.267 RESID 11 (A): HA 4.029 4.029 4.078 -0.049 RESID 11 (A): CA 55.685 55.685 54.650 1.035 RESID 11 (A): CB 17.965 17.965 18.172 -0.206 RESID 11 (A): H 8.242 8.242 7.566 0.676 RESID 12 (A): N 121.630 121.630 121.114 0.516 RESID 12 (A): HA 4.174 4.174 4.074 0.100 RESID 12 (A): CA 54.962 54.962 54.338 0.624 RESID 12 (A): CB 18.209 18.209 18.386 -0.177 RESID 12 (A): H 7.994 7.994 7.526 0.468 RESID 13 (L): N 118.959 118.959 118.555 0.404 RESID 13 (L): HA 4.180 4.180 3.342 0.838 RESID 13 (L): CA 58.084 58.084 56.910 1.174 RESID 13 (L): CB 42.138 42.138 41.448 0.690 RESID 13 (L): H 8.084 8.084 7.331 0.753 RESID 14 (M): N 118.344 118.344 116.243 2.101 RESID 14 (M): HA 4.251 4.251 3.587 0.664 RESID 14 (M): CA 57.168 57.168 58.596 -1.428 RESID 14 (M): CB 30.824 30.824 32.074 -1.250 RESID 14 (M): H 8.735 8.735 7.810 0.925 RESID 15 (A): N 121.078 121.078 120.309 0.769 RESID 15 (A): HA 4.132 4.132 4.229 -0.097 RESID 15 (A): CA 55.284 55.284 54.856 0.428 RESID 15 (A): CB 17.851 17.851 17.976 -0.125 RESID 15 (A): H 7.934 7.934 7.529 0.405 RESID 16 (H): N 117.529 117.529 116.512 1.017 RESID 16 (H): HA 4.540 4.540 4.549 -0.009 RESID 16 (H): CA 58.801 58.801 57.481 1.320 RESID 16 (H): CB 29.589 29.589 29.137 0.452 RESID 16 (H): H 7.779 7.779 7.440 0.339 RESID 17 (L): N 118.416 118.416 119.121 -0.705 RESID 17 (L): HA 4.193 4.193 4.281 -0.088 RESID 17 (L): CA 58.663 58.663 58.141 0.522 RESID 17 (L): CB 41.036 41.036 41.624 -0.588 RESID 17 (L): H 8.108 8.108 7.180 0.928 RESID 18 (F): N 120.735 120.735 118.366 2.369 RESID 18 (F): HA 4.238 4.238 4.153 0.085 RESID 18 (F): CA 60.141 60.141 59.327 0.814 RESID 18 (F): CB 38.486 38.486 37.510 0.976 RESID 18 (F): H 8.671 8.671 7.546 1.125 RESID 19 (E): N 120.792 120.792 118.872 1.920 RESID 19 (E): HA 4.048 4.048 4.066 -0.018 RESID 19 (E): CA 58.995 58.995 58.987 0.008 RESID 19 (E): CB 29.401 29.401 29.388 0.013 RESID 19 (E): H 8.274 8.274 7.890 0.384 RESID 20 (M): N 116.057 116.057 117.231 -1.174 RESID 20 (M): HA 4.171 4.171 4.286 -0.115 RESID 20 (M): CA 56.651 56.651 55.656 0.995 RESID 20 (M): CB 34.798 34.798 33.115 1.683 RESID 20 (M): H 7.428 7.428 7.922 -0.494 RESID 21 (G): N 104.987 104.987 103.786 1.201 RESID 21 (G): CA 44.857 44.857 44.831 0.025 RESID 21 (G): H 7.655 7.655 7.654 0.001 RESID 22 (F): N 123.944 123.944 119.713 4.231 RESID 22 (F): HA 4.841 4.841 4.273 0.568 RESID 22 (F): CA 56.627 56.627 61.076 -4.449 RESID 22 (F): CB 37.409 37.409 39.367 -1.958 RESID 22 (F): H 7.893 7.893 7.156 0.737 RESID 23 (C): N 119.030 119.030 118.263 0.767 RESID 23 (C): HA 3.883 3.883 4.309 -0.426 RESID 23 (C): CA 57.848 57.848 59.836 -1.988 RESID 23 (C): CB 28.368 28.368 27.300 1.067 RESID 23 (C): H 7.872 7.872 8.665 -0.793 RESID 24 (D): N 123.683 123.683 121.480 2.203 RESID 24 (D): HA 4.732 4.732 4.931 -0.199 RESID 24 (D): CA 52.560 52.560 53.942 -1.382 RESID 24 (D): CB 40.308 40.308 41.689 -1.381 RESID 24 (D): H 9.239 9.239 8.636 0.603 RESID 25 (R): N 124.745 124.745 124.047 0.698 RESID 25 (R): HA 4.000 4.000 4.195 -0.195 RESID 25 (R): CA 60.689 60.689 59.235 1.454 RESID 25 (R): CB 31.249 31.249 29.433 1.816 RESID 25 (R): H 8.311 8.311 8.786 -0.475 RESID 26 (Q): N 115.947 115.947 118.292 -2.345 RESID 26 (Q): HA 4.032 4.032 4.178 -0.146 RESID 26 (Q): CA 59.164 59.164 58.878 0.286 RESID 26 (Q): CB 28.241 28.241 28.126 0.115 RESID 26 (Q): H 8.305 8.305 8.506 -0.201 RESID 27 (L): N 124.102 124.102 121.608 2.494 RESID 27 (L): HA 4.020 4.020 3.978 0.042 RESID 27 (L): CA 57.684 57.684 58.073 -0.389 RESID 27 (L): CB 41.635 41.635 41.307 0.328 RESID 27 (L): H 7.650 7.650 7.619 0.031 RESID 28 (N): N 117.933 117.933 117.141 0.792 RESID 28 (N): HA 4.051 4.051 4.286 -0.235 RESID 28 (N): CA 55.899 55.899 55.884 0.015 RESID 28 (N): CB 38.283 38.283 37.813 0.470 RESID 28 (N): H 8.593 8.593 8.117 0.476 RESID 29 (L): N 119.088 119.088 121.483 -2.395 RESID 29 (L): HA 4.029 4.029 4.172 -0.143 RESID 29 (L): CA 58.227 58.227 57.785 0.442 RESID 29 (L): CB 42.176 42.176 41.462 0.714 RESID 29 (L): H 8.255 8.255 7.510 0.745 RESID 30 (R): N 119.126 119.126 119.650 -0.524 RESID 30 (R): HA 3.975 3.975 4.121 -0.146 RESID 30 (R): CA 59.874 59.874 58.579 1.295 RESID 30 (R): CB 30.139 30.139 29.435 0.704 RESID 30 (R): H 7.658 7.658 7.985 -0.327 RESID 31 (L): N 119.791 119.791 120.700 -0.909 RESID 31 (L): HA 4.050 4.050 4.187 -0.137 RESID 31 (L): CA 57.591 57.591 57.275 0.316 RESID 31 (L): CB 42.692 42.692 41.337 1.355 RESID 31 (L): H 8.557 8.557 8.501 0.056 RESID 32 (L): N 121.080 121.080 120.210 0.870 RESID 32 (L): HA 3.473 3.473 3.833 -0.360 RESID 32 (L): CA 58.569 58.569 58.478 0.091 RESID 32 (L): CB 41.220 41.220 41.521 -0.301 RESID 32 (L): H 8.822 8.822 7.956 0.866 RESID 33 (K): N 116.581 116.581 117.346 -0.765 RESID 33 (K): HA 3.623 3.623 4.171 -0.548 RESID 33 (K): CA 59.669 59.669 58.830 0.839 RESID 33 (K): CB 32.299 32.299 32.115 0.184 RESID 33 (K): H 7.510 7.510 7.600 -0.090 RESID 34 (K): N 121.781 121.781 118.143 3.638 RESID 34 (K): HA 3.798 3.798 4.058 -0.260 RESID 34 (K): CA 59.309 59.309 58.407 0.902 RESID 34 (K): CB 33.521 33.521 32.431 1.090 RESID 34 (K): H 7.915 7.915 7.224 0.691 RESID 35 (H): N 113.017 113.017 114.551 -1.534 RESID 35 (H): HA 4.778 4.778 4.634 0.144 RESID 35 (H): CA 55.537 55.537 56.318 -0.781 RESID 35 (H): CB 30.222 30.222 30.125 0.097 RESID 35 (H): H 7.662 7.662 8.191 -0.529 RESID 36 (N): N 119.419 119.419 116.435 2.984 RESID 36 (N): HA 4.255 4.255 4.437 -0.182 RESID 36 (N): CA 55.064 55.064 54.205 0.859 RESID 36 (N): CB 37.203 37.203 35.891 1.312 RESID 36 (N): H 7.781 7.781 7.942 -0.161 RESID 37 (Y): N 107.213 107.213 113.352 -6.139 RESID 37 (Y): HA 4.209 4.209 4.042 0.167 RESID 37 (Y): CA 60.808 60.808 59.722 1.086 RESID 37 (Y): CB 33.954 33.954 36.004 -2.050 RESID 37 (Y): H 9.103 9.103 8.914 0.189 RESID 38 (N): N 116.482 116.482 118.513 -2.031 RESID 38 (N): HA 4.815 4.815 4.976 -0.161 RESID 38 (N): CA 52.678 52.678 51.499 1.179 RESID 38 (N): CB 38.481 38.481 38.906 -0.425 RESID 38 (N): H 7.249 7.249 8.018 -0.769 RESID 39 (I): N 126.777 126.777 124.904 1.873 RESID 39 (I): HA 3.775 3.775 3.647 0.128 RESID 39 (I): CA 63.012 63.012 63.488 -0.476 RESID 39 (I): CB 38.437 38.437 38.244 0.193 RESID 39 (I): H 8.568 8.568 8.472 0.096 RESID 40 (L): N 122.044 122.044 117.560 4.484 RESID 40 (L): HA 4.018 4.018 3.853 0.165 RESID 40 (L): CA 58.200 58.200 58.159 0.041 RESID 40 (L): CB 40.699 40.699 41.018 -0.319 RESID 40 (L): H 7.993 7.993 8.002 -0.009 RESID 41 (Q): N 119.421 119.421 117.102 2.319 RESID 41 (Q): HA 3.756 3.756 3.919 -0.163 RESID 41 (Q): CA 58.318 58.318 58.046 0.272 RESID 41 (Q): CB 28.104 28.104 27.889 0.215 RESID 41 (Q): H 7.555 7.555 7.540 0.015 RESID 42 (V): N 119.806 119.806 121.614 -1.808 RESID 42 (V): HA 3.192 3.192 3.560 -0.368 RESID 42 (V): CA 67.354 67.354 67.076 0.278 RESID 42 (V): CB 31.545 31.545 31.509 0.036 RESID 42 (V): H 7.454 7.454 8.280 -0.826 RESID 43 (V): N 118.511 118.511 118.902 -0.391 RESID 43 (V): HA 3.140 3.140 3.542 -0.402 RESID 43 (V): CA 66.968 66.968 65.939 1.029 RESID 43 (V): CB 31.767 31.767 30.783 0.984 RESID 43 (V): H 8.396 8.396 8.472 -0.076 RESID 44 (T): N 114.155 114.155 116.206 -2.051 RESID 44 (T): HA 3.673 3.673 3.934 -0.261 RESID 44 (T): CA 67.784 67.784 67.271 0.513 RESID 44 (T): CB 68.711 68.711 68.520 0.191 RESID 44 (T): H 7.767 7.767 7.593 0.174 RESID 45 (E): N 121.134 121.134 122.117 -0.983 RESID 45 (E): HA 4.042 4.042 4.065 -0.023 RESID 45 (E): CA 60.235 60.235 59.580 0.655 RESID 45 (E): CB 28.602 28.602 29.403 -0.801 RESID 45 (E): H 7.326 7.326 7.926 -0.600 RESID 46 (L): N 120.965 120.965 120.179 0.786 RESID 46 (L): HA 3.750 3.750 3.898 -0.148 RESID 46 (L): CA 58.307 58.307 57.864 0.443 RESID 46 (L): CB 41.516 41.516 40.480 1.036 RESID 46 (L): H 8.362 8.362 7.680 0.682 RESID 47 (L): N 118.138 118.138 120.115 -1.977 RESID 47 (L): HA 4.184 4.184 4.165 0.018 RESID 47 (L): CA 57.227 57.227 58.492 -1.265 RESID 47 (L): CB 42.117 42.117 40.835 1.282 RESID 47 (L): H 8.200 8.200 7.571 0.629 RESID 48 (Q): N 118.147 118.147 117.795 0.352 RESID 48 (Q): HA 4.196 4.196 4.042 0.154 RESID 48 (Q): CA 57.521 57.521 58.038 -0.517 RESID 48 (Q): CB 28.501 28.501 28.024 0.477 RESID 48 (Q): H 7.643 7.643 7.866 -0.223 RESID 49 (L): N 119.709 119.709 121.302 -1.593 RESID 49 (L): HA 4.226 4.226 4.263 -0.037 RESID 49 (L): CA 56.336 56.336 57.328 -0.992 RESID 49 (L): CB 42.333 42.333 41.882 0.451 RESID 49 (L): H 7.966 7.966 8.679 -0.713 RESID 50 (N): N 117.058 117.058 116.311 0.747 RESID 50 (N): HA 4.731 4.731 4.599 0.132 RESID 50 (N): CA 53.671 53.671 55.211 -1.540 RESID 50 (N): CB 39.191 39.191 38.939 0.252 RESID 50 (N): H 7.930 7.930 7.923 0.007 RESID 51 (N): N 119.097 119.097 118.371 0.726 RESID 51 (N): HA 4.806 4.806 4.601 0.205 RESID 51 (N): CA 53.435 53.435 54.901 -1.466 RESID 51 (N): CB 39.175 39.175 39.457 -0.282 RESID 51 (N): H 8.114 8.114 8.010 0.104 N HA C CA CB H RESID 3 (L): 3.683 0.231 ----- -0.029 1.858 0.425 RESID 4 (G): 2.450 ----- ----- 0.385 ----- 0.517 RESID 5 (S): -2.327 -0.302 ----- -0.160 0.838 0.021 RESID 6 (S): -4.187 -0.172 ----- 0.877 -1.215 -0.058 RESID 7 (E): -1.189 -0.180 ----- -0.058 -0.454 -0.351 RESID 8 (D): 2.005 0.149 ----- -1.206 -0.018 -0.312 RESID 9 (Q): 2.810 0.244 ----- -1.061 0.290 0.611 RESID 10 (T): -1.495 0.096 ----- 1.367 0.318 0.519 RESID 11 (A): 1.267 -0.049 ----- 1.035 -0.206 0.676 RESID 12 (A): 0.516 0.100 ----- 0.624 -0.177 0.468 RESID 13 (L): 0.404 0.838 ----- 1.174 0.690 0.753 RESID 14 (M): 2.101 0.664 ----- -1.428 -1.250 0.925 RESID 15 (A): 0.769 -0.097 ----- 0.428 -0.125 0.405 RESID 16 (H): 1.017 -0.009 ----- 1.320 0.452 0.339 RESID 17 (L): -0.705 -0.088 ----- 0.522 -0.588 0.928 RESID 18 (F): 2.369 0.085 ----- 0.814 0.976 1.125 RESID 19 (E): 1.920 -0.018 ----- 0.008 0.013 0.384 RESID 20 (M): -1.174 -0.115 ----- 0.995 1.683 -0.494 RESID 21 (G): 1.201 ----- ----- 0.025 ----- 0.001 RESID 22 (F): 4.231 0.568 ----- -4.449 -1.958 0.737 RESID 23 (C): 0.767 -0.426 ----- -1.988 1.067 -0.793 RESID 24 (D): 2.203 -0.199 ----- -1.382 -1.381 0.603 RESID 25 (R): 0.698 -0.195 ----- 1.454 1.816 -0.475 RESID 26 (Q): -2.345 -0.146 ----- 0.286 0.115 -0.201 RESID 27 (L): 2.494 0.042 ----- -0.389 0.328 0.031 RESID 28 (N): 0.792 -0.235 ----- 0.015 0.470 0.476 RESID 29 (L): -2.395 -0.143 ----- 0.442 0.714 0.745 RESID 30 (R): -0.524 -0.146 ----- 1.295 0.704 -0.327 RESID 31 (L): -0.909 -0.137 ----- 0.316 1.355 0.056 RESID 32 (L): 0.870 -0.360 ----- 0.091 -0.301 0.866 RESID 33 (K): -0.765 -0.548 ----- 0.839 0.184 -0.090 RESID 34 (K): 3.638 -0.260 ----- 0.902 1.090 0.691 RESID 35 (H): -1.534 0.144 ----- -0.781 0.097 -0.529 RESID 36 (N): 2.984 -0.182 ----- 0.859 1.312 -0.161 RESID 37 (Y): -6.139 0.167 ----- 1.086 -2.050 0.189 RESID 38 (N): -2.031 -0.161 ----- 1.179 -0.425 -0.769 RESID 39 (I): 1.873 0.128 ----- -0.476 0.193 0.096 RESID 40 (L): 4.484 0.165 ----- 0.041 -0.319 -0.009 RESID 41 (Q): 2.319 -0.163 ----- 0.272 0.215 0.015 RESID 42 (V): -1.808 -0.368 ----- 0.278 0.036 -0.826 RESID 43 (V): -0.391 -0.402 ----- 1.029 0.984 -0.076 RESID 44 (T): -2.051 -0.261 ----- 0.513 0.191 0.174 RESID 45 (E): -0.983 -0.023 ----- 0.655 -0.801 -0.600 RESID 46 (L): 0.786 -0.148 ----- 0.443 1.036 0.682 RESID 47 (L): -1.977 0.018 ----- -1.265 1.282 0.629 RESID 48 (Q): 0.352 0.154 ----- -0.517 0.477 -0.223 RESID 49 (L): -1.593 -0.037 ----- -0.992 0.451 -0.713 RESID 50 (N): 0.747 0.132 ----- -1.540 0.252 0.007 RESID 51 (N): 0.726 0.205 ----- -1.466 -0.282 0.104 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 49 Average Difference: -0.326 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 52 Average Difference: 0.020 +/- 0.266 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: 1.089 ppm Count: 50 Average Difference: -0.048 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 48 Average Difference: -0.210 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 49 Average Difference: -0.147 +/- 0.511 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 5.004 -0.275 RESID 2 (P): CA 63.151 63.151 62.688 0.463 RESID 2 (P): CB 32.357 32.357 32.511 -0.154 RESID 3 (L): N 122.408 122.408 118.149 4.259 RESID 3 (L): HA 4.356 4.356 4.754 -0.398 RESID 3 (L): CA 55.432 55.432 54.003 1.429 RESID 3 (L): CB 42.314 42.314 42.876 -0.562 RESID 3 (L): H 8.542 8.542 8.065 0.477 RESID 4 (G): N 109.946 109.946 108.870 1.076 RESID 4 (G): CA 45.294 45.294 45.081 0.213 RESID 4 (G): H 8.406 8.406 8.582 -0.176 RESID 5 (S): N 115.532 115.532 117.377 -1.845 RESID 5 (S): HA 4.501 4.501 4.555 -0.054 RESID 5 (S): CA 58.036 58.036 58.418 -0.382 RESID 5 (S): CB 64.169 64.169 62.682 1.487 RESID 5 (S): H 8.216 8.216 8.503 -0.287 RESID 6 (S): N 117.955 117.955 119.086 -1.131 RESID 6 (S): HA 4.420 4.420 4.700 -0.280 RESID 6 (S): CA 58.902 58.902 57.588 1.314 RESID 6 (S): CB 63.798 63.798 65.711 -1.913 RESID 6 (S): H 8.460 8.460 7.894 0.566 RESID 7 (E): N 122.747 122.747 122.041 0.706 RESID 7 (E): HA 4.025 4.025 4.381 -0.356 RESID 7 (E): CA 58.068 58.068 58.114 -0.046 RESID 7 (E): CB 29.753 29.753 30.096 -0.343 RESID 7 (E): H 8.550 8.550 8.903 -0.353 RESID 8 (D): N 120.868 120.868 118.422 2.446 RESID 8 (D): HA 4.495 4.495 4.373 0.122 RESID 8 (D): CA 55.590 55.590 56.990 -1.400 RESID 8 (D): CB 40.662 40.662 40.339 0.323 RESID 8 (D): H 8.293 8.293 8.643 -0.350 RESID 9 (Q): N 121.706 121.706 117.948 3.758 RESID 9 (Q): HA 4.335 4.335 4.091 0.244 RESID 9 (Q): CA 57.493 57.493 58.629 -1.136 RESID 9 (Q): CB 28.739 28.739 28.183 0.556 RESID 9 (Q): H 8.290 8.290 7.798 0.492 RESID 10 (T): N 115.700 115.700 115.977 -0.277 RESID 10 (T): HA 3.802 3.802 3.794 0.008 RESID 10 (T): CA 67.728 67.728 66.047 1.681 RESID 10 (T): CB 68.615 68.615 67.802 0.812 RESID 10 (T): H 8.193 8.193 7.707 0.486 RESID 11 (A): N 123.074 123.074 122.262 0.812 RESID 11 (A): HA 4.029 4.029 4.071 -0.042 RESID 11 (A): CA 55.685 55.685 54.775 0.910 RESID 11 (A): CB 17.965 17.965 17.902 0.063 RESID 11 (A): H 8.242 8.242 7.711 0.531 RESID 12 (A): N 121.630 121.630 120.920 0.710 RESID 12 (A): HA 4.174 4.174 4.031 0.143 RESID 12 (A): CA 54.962 54.962 54.405 0.557 RESID 12 (A): CB 18.209 18.209 18.317 -0.108 RESID 12 (A): H 7.994 7.994 7.449 0.545 RESID 13 (L): N 118.959 118.959 118.955 0.004 RESID 13 (L): HA 4.180 4.180 3.399 0.781 RESID 13 (L): CA 58.084 58.084 57.158 0.926 RESID 13 (L): CB 42.138 42.138 41.528 0.610 RESID 13 (L): H 8.084 8.084 7.358 0.726 RESID 14 (M): N 118.344 118.344 117.110 1.234 RESID 14 (M): HA 4.251 4.251 3.562 0.689 RESID 14 (M): CA 57.168 57.168 58.680 -1.512 RESID 14 (M): CB 30.824 30.824 31.958 -1.134 RESID 14 (M): H 8.735 8.735 8.441 0.294 RESID 15 (A): N 121.078 121.078 120.430 0.648 RESID 15 (A): HA 4.132 4.132 4.241 -0.109 RESID 15 (A): CA 55.284 55.284 54.860 0.424 RESID 15 (A): CB 17.851 17.851 17.914 -0.063 RESID 15 (A): H 7.934 7.934 7.645 0.289 RESID 16 (H): N 117.529 117.529 116.250 1.279 RESID 16 (H): HA 4.540 4.540 4.532 0.008 RESID 16 (H): CA 58.801 58.801 57.364 1.437 RESID 16 (H): CB 29.589 29.589 29.156 0.433 RESID 16 (H): H 7.779 7.779 7.536 0.243 RESID 17 (L): N 118.416 118.416 119.229 -0.813 RESID 17 (L): HA 4.193 4.193 4.214 -0.021 RESID 17 (L): CA 58.663 58.663 58.062 0.601 RESID 17 (L): CB 41.036 41.036 41.701 -0.665 RESID 17 (L): H 8.108 8.108 7.084 1.024 RESID 18 (F): N 120.735 120.735 118.296 2.439 RESID 18 (F): HA 4.238 4.238 4.138 0.100 RESID 18 (F): CA 60.141 60.141 59.428 0.713 RESID 18 (F): CB 38.486 38.486 37.492 0.994 RESID 18 (F): H 8.671 8.671 7.690 0.981 RESID 19 (E): N 120.792 120.792 118.910 1.882 RESID 19 (E): HA 4.048 4.048 4.073 -0.025 RESID 19 (E): CA 58.995 58.995 58.908 0.087 RESID 19 (E): CB 29.401 29.401 29.243 0.158 RESID 19 (E): H 8.274 8.274 7.871 0.403 RESID 20 (M): N 116.057 116.057 117.250 -1.193 RESID 20 (M): HA 4.171 4.171 4.253 -0.082 RESID 20 (M): CA 56.651 56.651 56.367 0.284 RESID 20 (M): CB 34.798 34.798 33.356 1.442 RESID 20 (M): H 7.428 7.428 7.893 -0.465 RESID 21 (G): N 104.987 104.987 103.686 1.301 RESID 21 (G): CA 44.857 44.857 44.842 0.015 RESID 21 (G): H 7.655 7.655 7.609 0.046 RESID 22 (F): N 123.944 123.944 120.425 3.519 RESID 22 (F): HA 4.841 4.841 4.348 0.493 RESID 22 (F): CA 56.627 56.627 60.937 -4.309 RESID 22 (F): CB 37.409 37.409 39.599 -2.190 RESID 22 (F): H 7.893 7.893 7.504 0.389 RESID 23 (C): N 119.030 119.030 114.457 4.573 RESID 23 (C): HA 3.883 3.883 4.172 -0.289 RESID 23 (C): CA 57.848 57.848 59.337 -1.489 RESID 23 (C): CB 28.368 28.368 25.682 2.686 RESID 23 (C): H 7.872 7.872 8.705 -0.833 RESID 24 (D): N 123.683 123.683 120.543 3.140 RESID 24 (D): HA 4.732 4.732 4.938 -0.206 RESID 24 (D): CA 52.560 52.560 53.718 -1.158 RESID 24 (D): CB 40.308 40.308 40.421 -0.113 RESID 24 (D): H 9.239 9.239 8.644 0.595 RESID 25 (R): N 124.745 124.745 123.668 1.077 RESID 25 (R): HA 4.000 4.000 4.189 -0.189 RESID 25 (R): CA 60.689 60.689 59.238 1.451 RESID 25 (R): CB 31.249 31.249 29.526 1.723 RESID 25 (R): H 8.311 8.311 8.416 -0.105 RESID 26 (Q): N 115.947 115.947 119.208 -3.261 RESID 26 (Q): HA 4.032 4.032 4.158 -0.126 RESID 26 (Q): CA 59.164 59.164 57.999 1.165 RESID 26 (Q): CB 28.241 28.241 27.993 0.248 RESID 26 (Q): H 8.305 8.305 8.330 -0.025 RESID 27 (L): N 124.102 124.102 122.477 1.625 RESID 27 (L): HA 4.020 4.020 4.040 -0.020 RESID 27 (L): CA 57.684 57.684 57.677 0.007 RESID 27 (L): CB 41.635 41.635 41.584 0.051 RESID 27 (L): H 7.650 7.650 7.433 0.217 RESID 28 (N): N 117.933 117.933 117.306 0.627 RESID 28 (N): HA 4.051 4.051 4.282 -0.231 RESID 28 (N): CA 55.899 55.899 56.080 -0.180 RESID 28 (N): CB 38.283 38.283 38.025 0.258 RESID 28 (N): H 8.593 8.593 8.124 0.469 RESID 29 (L): N 119.088 119.088 121.593 -2.505 RESID 29 (L): HA 4.029 4.029 4.199 -0.170 RESID 29 (L): CA 58.227 58.227 57.855 0.372 RESID 29 (L): CB 42.176 42.176 41.541 0.635 RESID 29 (L): H 8.255 8.255 7.650 0.605 RESID 30 (R): N 119.126 119.126 119.588 -0.462 RESID 30 (R): HA 3.975 3.975 4.104 -0.129 RESID 30 (R): CA 59.874 59.874 58.529 1.345 RESID 30 (R): CB 30.139 30.139 29.397 0.742 RESID 30 (R): H 7.658 7.658 7.710 -0.052 RESID 31 (L): N 119.791 119.791 120.778 -0.987 RESID 31 (L): HA 4.050 4.050 4.118 -0.068 RESID 31 (L): CA 57.591 57.591 57.216 0.375 RESID 31 (L): CB 42.692 42.692 41.316 1.376 RESID 31 (L): H 8.557 8.557 8.453 0.104 RESID 32 (L): N 121.080 121.080 120.051 1.029 RESID 32 (L): HA 3.473 3.473 3.842 -0.369 RESID 32 (L): CA 58.569 58.569 58.474 0.095 RESID 32 (L): CB 41.220 41.220 41.512 -0.292 RESID 32 (L): H 8.822 8.822 7.891 0.931 RESID 33 (K): N 116.581 116.581 116.503 0.078 RESID 33 (K): HA 3.623 3.623 4.164 -0.541 RESID 33 (K): CA 59.669 59.669 58.584 1.085 RESID 33 (K): CB 32.299 32.299 31.787 0.512 RESID 33 (K): H 7.510 7.510 7.694 -0.184 RESID 34 (K): N 121.781 121.781 118.815 2.966 RESID 34 (K): HA 3.798 3.798 4.065 -0.267 RESID 34 (K): CA 59.309 59.309 58.205 1.104 RESID 34 (K): CB 33.521 33.521 32.578 0.944 RESID 34 (K): H 7.915 7.915 7.589 0.326 RESID 35 (H): N 113.017 113.017 114.023 -1.006 RESID 35 (H): HA 4.778 4.778 4.655 0.123 RESID 35 (H): CA 55.537 55.537 56.205 -0.668 RESID 35 (H): CB 30.222 30.222 30.256 -0.034 RESID 35 (H): H 7.662 7.662 7.992 -0.330 RESID 36 (N): N 119.419 119.419 116.003 3.416 RESID 36 (N): HA 4.255 4.255 4.445 -0.190 RESID 36 (N): CA 55.064 55.064 54.132 0.932 RESID 36 (N): CB 37.203 37.203 36.079 1.124 RESID 36 (N): H 7.781 7.781 7.927 -0.146 RESID 37 (Y): N 107.213 107.213 112.080 -4.867 RESID 37 (Y): HA 4.209 4.209 4.090 0.119 RESID 37 (Y): CA 60.808 60.808 59.443 1.365 RESID 37 (Y): CB 33.954 33.954 36.263 -2.309 RESID 37 (Y): H 9.103 9.103 8.827 0.276 RESID 38 (N): N 116.482 116.482 119.167 -2.685 RESID 38 (N): HA 4.815 4.815 4.992 -0.177 RESID 38 (N): CA 52.678 52.678 51.597 1.081 RESID 38 (N): CB 38.481 38.481 38.475 0.006 RESID 38 (N): H 7.249 7.249 8.051 -0.802 RESID 39 (I): N 126.777 126.777 125.244 1.533 RESID 39 (I): HA 3.775 3.775 3.714 0.061 RESID 39 (I): CA 63.012 63.012 63.114 -0.102 RESID 39 (I): CB 38.437 38.437 38.262 0.175 RESID 39 (I): H 8.568 8.568 8.541 0.027 RESID 40 (L): N 122.044 122.044 118.190 3.854 RESID 40 (L): HA 4.018 4.018 3.794 0.224 RESID 40 (L): CA 58.200 58.200 58.072 0.129 RESID 40 (L): CB 40.699 40.699 40.807 -0.108 RESID 40 (L): H 7.993 7.993 8.014 -0.021 RESID 41 (Q): N 119.421 119.421 116.771 2.650 RESID 41 (Q): HA 3.756 3.756 3.840 -0.084 RESID 41 (Q): CA 58.318 58.318 58.194 0.124 RESID 41 (Q): CB 28.104 28.104 28.204 -0.100 RESID 41 (Q): H 7.555 7.555 7.563 -0.008 RESID 42 (V): N 119.806 119.806 121.199 -1.393 RESID 42 (V): HA 3.192 3.192 3.730 -0.538 RESID 42 (V): CA 67.354 67.354 65.373 1.981 RESID 42 (V): CB 31.545 31.545 30.933 0.612 RESID 42 (V): H 7.454 7.454 8.144 -0.690 RESID 43 (V): N 118.511 118.511 119.595 -1.084 RESID 43 (V): HA 3.140 3.140 3.640 -0.500 RESID 43 (V): CA 66.968 66.968 66.438 0.530 RESID 43 (V): CB 31.767 31.767 30.699 1.068 RESID 43 (V): H 8.396 8.396 8.654 -0.258 RESID 44 (T): N 114.155 114.155 115.427 -1.272 RESID 44 (T): HA 3.673 3.673 3.986 -0.313 RESID 44 (T): CA 67.784 67.784 66.698 1.086 RESID 44 (T): CB 68.711 68.711 68.249 0.462 RESID 44 (T): H 7.767 7.767 7.675 0.092 RESID 45 (E): N 121.134 121.134 122.248 -1.114 RESID 45 (E): HA 4.042 4.042 4.115 -0.073 RESID 45 (E): CA 60.235 60.235 59.625 0.610 RESID 45 (E): CB 28.602 28.602 29.360 -0.758 RESID 45 (E): H 7.326 7.326 7.663 -0.337 RESID 46 (L): N 120.965 120.965 120.413 0.552 RESID 46 (L): HA 3.750 3.750 3.810 -0.060 RESID 46 (L): CA 58.307 58.307 57.938 0.369 RESID 46 (L): CB 41.516 41.516 40.696 0.820 RESID 46 (L): H 8.362 8.362 7.726 0.636 RESID 47 (L): N 118.138 118.138 118.951 -0.813 RESID 47 (L): HA 4.184 4.184 4.112 0.072 RESID 47 (L): CA 57.227 57.227 58.198 -0.971 RESID 47 (L): CB 42.117 42.117 41.690 0.428 RESID 47 (L): H 8.200 8.200 8.115 0.085 RESID 48 (Q): N 118.147 118.147 117.901 0.246 RESID 48 (Q): HA 4.196 4.196 3.961 0.235 RESID 48 (Q): CA 57.521 57.521 58.861 -1.340 RESID 48 (Q): CB 28.501 28.501 28.686 -0.185 RESID 48 (Q): H 7.643 7.643 7.900 -0.257 RESID 49 (L): N 119.709 119.709 119.168 0.541 RESID 49 (L): HA 4.226 4.226 3.982 0.244 RESID 49 (L): CA 56.336 56.336 57.886 -1.550 RESID 49 (L): CB 42.333 42.333 41.907 0.425 RESID 49 (L): H 7.966 7.966 8.612 -0.646 RESID 50 (N): N 117.058 117.058 115.867 1.191 RESID 50 (N): HA 4.731 4.731 4.567 0.164 RESID 50 (N): CA 53.671 53.671 55.558 -1.887 RESID 50 (N): CB 39.191 39.191 38.523 0.668 RESID 50 (N): H 7.930 7.930 7.924 0.006 RESID 51 (N): N 119.097 119.097 117.149 1.948 RESID 51 (N): HA 4.806 4.806 4.637 0.169 RESID 51 (N): CA 53.435 53.435 53.477 -0.042 RESID 51 (N): CB 39.175 39.175 38.886 0.289 RESID 51 (N): H 8.114 8.114 7.939 0.175 N HA C CA CB H RESID 3 (L): 4.259 -0.398 ----- 1.429 -0.562 0.477 RESID 4 (G): 1.076 ----- ----- 0.213 ----- -0.176 RESID 5 (S): -1.845 -0.054 ----- -0.382 1.487 -0.287 RESID 6 (S): -1.131 -0.280 ----- 1.314 -1.913 0.566 RESID 7 (E): 0.706 -0.356 ----- -0.046 -0.343 -0.353 RESID 8 (D): 2.446 0.122 ----- -1.400 0.323 -0.350 RESID 9 (Q): 3.758 0.244 ----- -1.136 0.556 0.492 RESID 10 (T): -0.277 0.008 ----- 1.681 0.812 0.486 RESID 11 (A): 0.812 -0.042 ----- 0.910 0.063 0.531 RESID 12 (A): 0.710 0.143 ----- 0.557 -0.108 0.545 RESID 13 (L): 0.004 0.781 ----- 0.926 0.610 0.726 RESID 14 (M): 1.234 0.689 ----- -1.512 -1.134 0.294 RESID 15 (A): 0.648 -0.109 ----- 0.424 -0.063 0.289 RESID 16 (H): 1.279 0.008 ----- 1.437 0.433 0.243 RESID 17 (L): -0.813 -0.021 ----- 0.601 -0.665 1.024 RESID 18 (F): 2.439 0.100 ----- 0.713 0.994 0.981 RESID 19 (E): 1.882 -0.025 ----- 0.087 0.158 0.403 RESID 20 (M): -1.193 -0.082 ----- 0.284 1.442 -0.465 RESID 21 (G): 1.301 ----- ----- 0.015 ----- 0.046 RESID 22 (F): 3.519 0.493 ----- -4.309 -2.190 0.389 RESID 23 (C): 4.573 -0.289 ----- -1.489 2.686 -0.833 RESID 24 (D): 3.140 -0.206 ----- -1.158 -0.113 0.595 RESID 25 (R): 1.077 -0.189 ----- 1.451 1.723 -0.105 RESID 26 (Q): -3.261 -0.126 ----- 1.165 0.248 -0.025 RESID 27 (L): 1.625 -0.020 ----- 0.007 0.051 0.217 RESID 28 (N): 0.627 -0.231 ----- -0.180 0.258 0.469 RESID 29 (L): -2.505 -0.170 ----- 0.372 0.635 0.605 RESID 30 (R): -0.462 -0.129 ----- 1.345 0.742 -0.052 RESID 31 (L): -0.987 -0.068 ----- 0.375 1.376 0.104 RESID 32 (L): 1.029 -0.369 ----- 0.095 -0.292 0.931 RESID 33 (K): 0.078 -0.541 ----- 1.085 0.512 -0.184 RESID 34 (K): 2.966 -0.267 ----- 1.104 0.944 0.326 RESID 35 (H): -1.006 0.123 ----- -0.668 -0.034 -0.330 RESID 36 (N): 3.416 -0.190 ----- 0.932 1.124 -0.146 RESID 37 (Y): -4.867 0.119 ----- 1.365 -2.309 0.276 RESID 38 (N): -2.685 -0.177 ----- 1.081 0.006 -0.802 RESID 39 (I): 1.533 0.061 ----- -0.102 0.175 0.027 RESID 40 (L): 3.854 0.224 ----- 0.129 -0.108 -0.021 RESID 41 (Q): 2.650 -0.084 ----- 0.124 -0.100 -0.008 RESID 42 (V): -1.393 -0.538 ----- 1.981 0.612 -0.690 RESID 43 (V): -1.084 -0.500 ----- 0.530 1.068 -0.258 RESID 44 (T): -1.272 -0.313 ----- 1.086 0.462 0.092 RESID 45 (E): -1.114 -0.073 ----- 0.610 -0.758 -0.337 RESID 46 (L): 0.552 -0.060 ----- 0.369 0.820 0.636 RESID 47 (L): -0.813 0.072 ----- -0.971 0.428 0.085 RESID 48 (Q): 0.246 0.235 ----- -1.340 -0.185 -0.257 RESID 49 (L): 0.541 0.244 ----- -1.550 0.425 -0.646 RESID 50 (N): 1.191 0.164 ----- -1.887 0.668 0.006 RESID 51 (N): 1.948 0.169 ----- -0.042 0.289 0.175 DATA CS_STAT_INFO N RMS: 2.111 ppm Count: 49 Average Difference: -0.621 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 52 Average Difference: 0.056 +/- 0.276 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: 1.156 ppm Count: 50 Average Difference: -0.162 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 48 Average Difference: -0.231 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 49 Average Difference: -0.117 +/- 0.451 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.594 0.135 RESID 2 (P): CA 63.151 63.151 62.905 0.246 RESID 2 (P): CB 32.357 32.357 30.886 1.471 RESID 3 (L): N 122.408 122.408 120.042 2.366 RESID 3 (L): HA 4.356 4.356 4.142 0.214 RESID 3 (L): CA 55.432 55.432 56.011 -0.579 RESID 3 (L): CB 42.314 42.314 42.048 0.266 RESID 3 (L): H 8.542 8.542 8.042 0.500 RESID 4 (G): N 109.946 109.946 107.538 2.408 RESID 4 (G): CA 45.294 45.294 44.482 0.812 RESID 4 (G): H 8.406 8.406 8.258 0.148 RESID 5 (S): N 115.532 115.532 117.746 -2.214 RESID 5 (S): HA 4.501 4.501 4.684 -0.183 RESID 5 (S): CA 58.036 58.036 57.638 0.398 RESID 5 (S): CB 64.169 64.169 65.784 -1.615 RESID 5 (S): H 8.216 8.216 8.445 -0.229 RESID 6 (S): N 117.955 117.955 119.204 -1.249 RESID 6 (S): HA 4.420 4.420 4.815 -0.395 RESID 6 (S): CA 58.902 58.902 57.312 1.590 RESID 6 (S): CB 63.798 63.798 65.019 -1.222 RESID 6 (S): H 8.460 8.460 8.881 -0.421 RESID 7 (E): N 122.747 122.747 126.084 -3.337 RESID 7 (E): HA 4.025 4.025 4.196 -0.171 RESID 7 (E): CA 58.068 58.068 58.362 -0.294 RESID 7 (E): CB 29.753 29.753 29.876 -0.123 RESID 7 (E): H 8.550 8.550 8.991 -0.441 RESID 8 (D): N 120.868 120.868 119.471 1.397 RESID 8 (D): HA 4.495 4.495 4.323 0.172 RESID 8 (D): CA 55.590 55.590 56.923 -1.333 RESID 8 (D): CB 40.662 40.662 41.004 -0.342 RESID 8 (D): H 8.293 8.293 8.017 0.276 RESID 9 (Q): N 121.706 121.706 119.012 2.694 RESID 9 (Q): HA 4.335 4.335 4.013 0.322 RESID 9 (Q): CA 57.493 57.493 59.127 -1.634 RESID 9 (Q): CB 28.739 28.739 28.532 0.207 RESID 9 (Q): H 8.290 8.290 7.911 0.379 RESID 10 (T): N 115.700 115.700 116.915 -1.215 RESID 10 (T): HA 3.802 3.802 3.762 0.040 RESID 10 (T): CA 67.728 67.728 66.043 1.685 RESID 10 (T): CB 68.615 68.615 68.308 0.307 RESID 10 (T): H 8.193 8.193 7.649 0.544 RESID 11 (A): N 123.074 123.074 122.180 0.894 RESID 11 (A): HA 4.029 4.029 4.026 0.003 RESID 11 (A): CA 55.685 55.685 54.881 0.804 RESID 11 (A): CB 17.965 17.965 18.143 -0.178 RESID 11 (A): H 8.242 8.242 7.504 0.738 RESID 12 (A): N 121.630 121.630 120.875 0.755 RESID 12 (A): HA 4.174 4.174 4.060 0.114 RESID 12 (A): CA 54.962 54.962 54.343 0.619 RESID 12 (A): CB 18.209 18.209 18.358 -0.149 RESID 12 (A): H 7.994 7.994 7.381 0.613 RESID 13 (L): N 118.959 118.959 118.910 0.049 RESID 13 (L): HA 4.180 4.180 3.365 0.815 RESID 13 (L): CA 58.084 58.084 57.105 0.980 RESID 13 (L): CB 42.138 42.138 41.424 0.714 RESID 13 (L): H 8.084 8.084 7.310 0.774 RESID 14 (M): N 118.344 118.344 116.528 1.816 RESID 14 (M): HA 4.251 4.251 3.591 0.660 RESID 14 (M): CA 57.168 57.168 57.979 -0.811 RESID 14 (M): CB 30.824 30.824 31.331 -0.507 RESID 14 (M): H 8.735 8.735 8.364 0.371 RESID 15 (A): N 121.078 121.078 120.722 0.356 RESID 15 (A): HA 4.132 4.132 4.255 -0.123 RESID 15 (A): CA 55.284 55.284 54.958 0.326 RESID 15 (A): CB 17.851 17.851 17.970 -0.119 RESID 15 (A): H 7.934 7.934 7.637 0.297 RESID 16 (H): N 117.529 117.529 116.365 1.164 RESID 16 (H): HA 4.540 4.540 4.360 0.180 RESID 16 (H): CA 58.801 58.801 57.738 1.063 RESID 16 (H): CB 29.589 29.589 29.206 0.383 RESID 16 (H): H 7.779 7.779 7.550 0.229 RESID 17 (L): N 118.416 118.416 118.807 -0.391 RESID 17 (L): HA 4.193 4.193 4.336 -0.143 RESID 17 (L): CA 58.663 58.663 57.949 0.714 RESID 17 (L): CB 41.036 41.036 41.912 -0.876 RESID 17 (L): H 8.108 8.108 7.188 0.920 RESID 18 (F): N 120.735 120.735 118.289 2.446 RESID 18 (F): HA 4.238 4.238 4.210 0.028 RESID 18 (F): CA 60.141 60.141 59.578 0.563 RESID 18 (F): CB 38.486 38.486 37.542 0.944 RESID 18 (F): H 8.671 8.671 7.731 0.940 RESID 19 (E): N 120.792 120.792 118.213 2.579 RESID 19 (E): HA 4.048 4.048 4.140 -0.092 RESID 19 (E): CA 58.995 58.995 58.736 0.258 RESID 19 (E): CB 29.401 29.401 29.497 -0.096 RESID 19 (E): H 8.274 8.274 7.824 0.450 RESID 20 (M): N 116.057 116.057 115.909 0.148 RESID 20 (M): HA 4.171 4.171 4.390 -0.219 RESID 20 (M): CA 56.651 56.651 55.558 1.093 RESID 20 (M): CB 34.798 34.798 33.302 1.496 RESID 20 (M): H 7.428 7.428 8.097 -0.669 RESID 21 (G): N 104.987 104.987 104.086 0.901 RESID 21 (G): CA 44.857 44.857 44.885 -0.028 RESID 21 (G): H 7.655 7.655 7.726 -0.071 RESID 22 (F): N 123.944 123.944 119.697 4.247 RESID 22 (F): HA 4.841 4.841 4.286 0.555 RESID 22 (F): CA 56.627 56.627 60.796 -4.169 RESID 22 (F): CB 37.409 37.409 39.445 -2.036 RESID 22 (F): H 7.893 7.893 7.288 0.605 RESID 23 (C): N 119.030 119.030 118.708 0.322 RESID 23 (C): HA 3.883 3.883 4.374 -0.491 RESID 23 (C): CA 57.848 57.848 59.942 -2.094 RESID 23 (C): CB 28.368 28.368 27.203 1.165 RESID 23 (C): H 7.872 7.872 8.704 -0.832 RESID 24 (D): N 123.683 123.683 119.888 3.795 RESID 24 (D): HA 4.732 4.732 4.998 -0.266 RESID 24 (D): CA 52.560 52.560 53.832 -1.272 RESID 24 (D): CB 40.308 40.308 41.844 -1.536 RESID 24 (D): H 9.239 9.239 8.454 0.785 RESID 25 (R): N 124.745 124.745 123.082 1.663 RESID 25 (R): HA 4.000 4.000 4.168 -0.168 RESID 25 (R): CA 60.689 60.689 59.491 1.198 RESID 25 (R): CB 31.249 31.249 29.704 1.545 RESID 25 (R): H 8.311 8.311 8.760 -0.449 RESID 26 (Q): N 115.947 115.947 118.634 -2.687 RESID 26 (Q): HA 4.032 4.032 4.198 -0.166 RESID 26 (Q): CA 59.164 59.164 58.045 1.119 RESID 26 (Q): CB 28.241 28.241 27.934 0.307 RESID 26 (Q): H 8.305 8.305 8.256 0.049 RESID 27 (L): N 124.102 124.102 122.563 1.539 RESID 27 (L): HA 4.020 4.020 4.044 -0.024 RESID 27 (L): CA 57.684 57.684 57.629 0.055 RESID 27 (L): CB 41.635 41.635 41.607 0.028 RESID 27 (L): H 7.650 7.650 7.646 0.004 RESID 28 (N): N 117.933 117.933 117.272 0.661 RESID 28 (N): HA 4.051 4.051 4.247 -0.196 RESID 28 (N): CA 55.899 55.899 56.037 -0.138 RESID 28 (N): CB 38.283 38.283 37.987 0.296 RESID 28 (N): H 8.593 8.593 8.241 0.352 RESID 29 (L): N 119.088 119.088 121.188 -2.100 RESID 29 (L): HA 4.029 4.029 4.187 -0.158 RESID 29 (L): CA 58.227 58.227 57.703 0.525 RESID 29 (L): CB 42.176 42.176 41.473 0.703 RESID 29 (L): H 8.255 8.255 7.665 0.590 RESID 30 (R): N 119.126 119.126 119.594 -0.468 RESID 30 (R): HA 3.975 3.975 4.096 -0.121 RESID 30 (R): CA 59.874 59.874 58.662 1.212 RESID 30 (R): CB 30.139 30.139 29.434 0.705 RESID 30 (R): H 7.658 7.658 7.734 -0.076 RESID 31 (L): N 119.791 119.791 120.587 -0.796 RESID 31 (L): HA 4.050 4.050 4.099 -0.049 RESID 31 (L): CA 57.591 57.591 57.312 0.279 RESID 31 (L): CB 42.692 42.692 41.155 1.537 RESID 31 (L): H 8.557 8.557 8.472 0.085 RESID 32 (L): N 121.080 121.080 120.230 0.850 RESID 32 (L): HA 3.473 3.473 3.802 -0.329 RESID 32 (L): CA 58.569 58.569 58.589 -0.020 RESID 32 (L): CB 41.220 41.220 41.471 -0.251 RESID 32 (L): H 8.822 8.822 7.803 1.019 RESID 33 (K): N 116.581 116.581 117.100 -0.519 RESID 33 (K): HA 3.623 3.623 4.132 -0.509 RESID 33 (K): CA 59.669 59.669 59.027 0.642 RESID 33 (K): CB 32.299 32.299 31.913 0.386 RESID 33 (K): H 7.510 7.510 7.666 -0.156 RESID 34 (K): N 121.781 121.781 118.892 2.889 RESID 34 (K): HA 3.798 3.798 4.073 -0.275 RESID 34 (K): CA 59.309 59.309 58.250 1.059 RESID 34 (K): CB 33.521 33.521 32.329 1.192 RESID 34 (K): H 7.915 7.915 7.288 0.627 RESID 35 (H): N 113.017 113.017 114.633 -1.616 RESID 35 (H): HA 4.778 4.778 4.609 0.169 RESID 35 (H): CA 55.537 55.537 56.301 -0.764 RESID 35 (H): CB 30.222 30.222 29.562 0.660 RESID 35 (H): H 7.662 7.662 8.113 -0.451 RESID 36 (N): N 119.419 119.419 115.136 4.283 RESID 36 (N): HA 4.255 4.255 4.475 -0.220 RESID 36 (N): CA 55.064 55.064 53.802 1.262 RESID 36 (N): CB 37.203 37.203 36.132 1.071 RESID 36 (N): H 7.781 7.781 8.131 -0.350 RESID 37 (Y): N 107.213 107.213 111.534 -4.321 RESID 37 (Y): HA 4.209 4.209 4.047 0.162 RESID 37 (Y): CA 60.808 60.808 59.852 0.956 RESID 37 (Y): CB 33.954 33.954 36.218 -2.264 RESID 37 (Y): H 9.103 9.103 8.665 0.438 RESID 38 (N): N 116.482 116.482 119.503 -3.021 RESID 38 (N): HA 4.815 4.815 4.954 -0.139 RESID 38 (N): CA 52.678 52.678 51.453 1.225 RESID 38 (N): CB 38.481 38.481 38.903 -0.422 RESID 38 (N): H 7.249 7.249 8.045 -0.796 RESID 39 (I): N 126.777 126.777 125.419 1.358 RESID 39 (I): HA 3.775 3.775 3.697 0.078 RESID 39 (I): CA 63.012 63.012 63.160 -0.148 RESID 39 (I): CB 38.437 38.437 38.280 0.157 RESID 39 (I): H 8.568 8.568 8.627 -0.059 RESID 40 (L): N 122.044 122.044 119.221 2.823 RESID 40 (L): HA 4.018 4.018 3.783 0.235 RESID 40 (L): CA 58.200 58.200 58.089 0.111 RESID 40 (L): CB 40.699 40.699 40.919 -0.220 RESID 40 (L): H 7.993 7.993 8.021 -0.028 RESID 41 (Q): N 119.421 119.421 116.233 3.188 RESID 41 (Q): HA 3.756 3.756 3.868 -0.112 RESID 41 (Q): CA 58.318 58.318 57.822 0.496 RESID 41 (Q): CB 28.104 28.104 27.645 0.459 RESID 41 (Q): H 7.555 7.555 7.447 0.108 RESID 42 (V): N 119.806 119.806 121.582 -1.776 RESID 42 (V): HA 3.192 3.192 3.692 -0.500 RESID 42 (V): CA 67.354 67.354 67.105 0.249 RESID 42 (V): CB 31.545 31.545 31.711 -0.166 RESID 42 (V): H 7.454 7.454 8.099 -0.645 RESID 43 (V): N 118.511 118.511 119.289 -0.778 RESID 43 (V): HA 3.140 3.140 3.340 -0.200 RESID 43 (V): CA 66.968 66.968 67.188 -0.220 RESID 43 (V): CB 31.767 31.767 31.484 0.283 RESID 43 (V): H 8.396 8.396 8.412 -0.016 RESID 44 (T): N 114.155 114.155 115.569 -1.414 RESID 44 (T): HA 3.673 3.673 3.917 -0.244 RESID 44 (T): CA 67.784 67.784 66.746 1.038 RESID 44 (T): CB 68.711 68.711 68.092 0.619 RESID 44 (T): H 7.767 7.767 7.538 0.229 RESID 45 (E): N 121.134 121.134 122.248 -1.114 RESID 45 (E): HA 4.042 4.042 4.174 -0.132 RESID 45 (E): CA 60.235 60.235 59.520 0.715 RESID 45 (E): CB 28.602 28.602 29.360 -0.758 RESID 45 (E): H 7.326 7.326 7.739 -0.413 RESID 46 (L): N 120.965 120.965 119.932 1.033 RESID 46 (L): HA 3.750 3.750 3.892 -0.142 RESID 46 (L): CA 58.307 58.307 57.630 0.677 RESID 46 (L): CB 41.516 41.516 41.005 0.511 RESID 46 (L): H 8.362 8.362 7.786 0.576 RESID 47 (L): N 118.138 118.138 119.810 -1.672 RESID 47 (L): HA 4.184 4.184 4.219 -0.035 RESID 47 (L): CA 57.227 57.227 58.134 -0.907 RESID 47 (L): CB 42.117 42.117 41.822 0.295 RESID 47 (L): H 8.200 8.200 8.197 0.003 RESID 48 (Q): N 118.147 118.147 117.653 0.494 RESID 48 (Q): HA 4.196 4.196 3.982 0.214 RESID 48 (Q): CA 57.521 57.521 58.951 -1.430 RESID 48 (Q): CB 28.501 28.501 28.808 -0.307 RESID 48 (Q): H 7.643 7.643 8.167 -0.524 RESID 49 (L): N 119.709 119.709 118.520 1.189 RESID 49 (L): HA 4.226 4.226 4.156 0.070 RESID 49 (L): CA 56.336 56.336 57.205 -0.869 RESID 49 (L): CB 42.333 42.333 42.020 0.313 RESID 49 (L): H 7.966 7.966 8.335 -0.369 RESID 50 (N): N 117.058 117.058 116.756 0.302 RESID 50 (N): HA 4.731 4.731 4.542 0.189 RESID 50 (N): CA 53.671 53.671 54.234 -0.563 RESID 50 (N): CB 39.191 39.191 39.053 0.138 RESID 50 (N): H 7.930 7.930 7.905 0.025 RESID 51 (N): N 119.097 119.097 116.512 2.585 RESID 51 (N): HA 4.806 4.806 4.445 0.361 RESID 51 (N): CA 53.435 53.435 54.214 -0.779 RESID 51 (N): CB 39.175 39.175 37.757 1.418 RESID 51 (N): H 8.114 8.114 8.005 0.109 N HA C CA CB H RESID 3 (L): 2.366 0.214 ----- -0.579 0.266 0.500 RESID 4 (G): 2.408 ----- ----- 0.812 ----- 0.148 RESID 5 (S): -2.214 -0.183 ----- 0.398 -1.615 -0.229 RESID 6 (S): -1.249 -0.395 ----- 1.590 -1.222 -0.421 RESID 7 (E): -3.337 -0.171 ----- -0.294 -0.123 -0.441 RESID 8 (D): 1.397 0.172 ----- -1.333 -0.342 0.276 RESID 9 (Q): 2.694 0.322 ----- -1.634 0.207 0.379 RESID 10 (T): -1.215 0.040 ----- 1.685 0.307 0.544 RESID 11 (A): 0.894 0.003 ----- 0.804 -0.178 0.738 RESID 12 (A): 0.755 0.114 ----- 0.619 -0.149 0.613 RESID 13 (L): 0.049 0.815 ----- 0.980 0.714 0.774 RESID 14 (M): 1.816 0.660 ----- -0.811 -0.507 0.371 RESID 15 (A): 0.356 -0.123 ----- 0.326 -0.119 0.297 RESID 16 (H): 1.164 0.180 ----- 1.063 0.383 0.229 RESID 17 (L): -0.391 -0.143 ----- 0.714 -0.876 0.920 RESID 18 (F): 2.446 0.028 ----- 0.563 0.944 0.940 RESID 19 (E): 2.579 -0.092 ----- 0.258 -0.096 0.450 RESID 20 (M): 0.148 -0.219 ----- 1.093 1.496 -0.669 RESID 21 (G): 0.901 ----- ----- -0.028 ----- -0.071 RESID 22 (F): 4.247 0.555 ----- -4.169 -2.036 0.605 RESID 23 (C): 0.322 -0.491 ----- -2.094 1.165 -0.832 RESID 24 (D): 3.795 -0.266 ----- -1.272 -1.536 0.785 RESID 25 (R): 1.663 -0.168 ----- 1.198 1.545 -0.449 RESID 26 (Q): -2.687 -0.166 ----- 1.119 0.307 0.049 RESID 27 (L): 1.539 -0.024 ----- 0.055 0.028 0.004 RESID 28 (N): 0.661 -0.196 ----- -0.138 0.296 0.352 RESID 29 (L): -2.100 -0.158 ----- 0.525 0.703 0.590 RESID 30 (R): -0.468 -0.121 ----- 1.212 0.705 -0.076 RESID 31 (L): -0.796 -0.049 ----- 0.279 1.537 0.085 RESID 32 (L): 0.850 -0.329 ----- -0.020 -0.251 1.019 RESID 33 (K): -0.519 -0.509 ----- 0.642 0.386 -0.156 RESID 34 (K): 2.889 -0.275 ----- 1.059 1.192 0.627 RESID 35 (H): -1.616 0.169 ----- -0.764 0.660 -0.451 RESID 36 (N): 4.283 -0.220 ----- 1.262 1.071 -0.350 RESID 37 (Y): -4.321 0.162 ----- 0.956 -2.264 0.438 RESID 38 (N): -3.021 -0.139 ----- 1.225 -0.422 -0.796 RESID 39 (I): 1.358 0.078 ----- -0.148 0.157 -0.059 RESID 40 (L): 2.823 0.235 ----- 0.111 -0.220 -0.028 RESID 41 (Q): 3.188 -0.112 ----- 0.496 0.459 0.108 RESID 42 (V): -1.776 -0.500 ----- 0.249 -0.166 -0.645 RESID 43 (V): -0.778 -0.200 ----- -0.220 0.283 -0.016 RESID 44 (T): -1.414 -0.244 ----- 1.038 0.619 0.229 RESID 45 (E): -1.114 -0.132 ----- 0.715 -0.758 -0.413 RESID 46 (L): 1.033 -0.142 ----- 0.677 0.511 0.576 RESID 47 (L): -1.672 -0.035 ----- -0.907 0.295 0.003 RESID 48 (Q): 0.494 0.214 ----- -1.430 -0.307 -0.524 RESID 49 (L): 1.189 0.070 ----- -0.869 0.313 -0.369 RESID 50 (N): 0.302 0.189 ----- -0.563 0.138 0.025 RESID 51 (N): 2.585 0.361 ----- -0.779 1.418 0.109 DATA CS_STAT_INFO N RMS: 2.057 ppm Count: 49 Average Difference: -0.459 +/- 2.026 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 52 Average Difference: 0.012 +/- 0.278 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: 1.078 ppm Count: 50 Average Difference: -0.118 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 48 Average Difference: -0.133 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 49 Average Difference: -0.118 +/- 0.481 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.729 4.729 4.318 0.411 RESID 2 (P): CA 63.151 63.151 63.585 -0.434 RESID 2 (P): CB 32.357 32.357 32.033 0.324 RESID 3 (L): N 122.408 122.408 118.614 3.794 RESID 3 (L): HA 4.356 4.356 4.158 0.198 RESID 3 (L): CA 55.432 55.432 54.888 0.544 RESID 3 (L): CB 42.314 42.314 41.399 0.915 RESID 3 (L): H 8.542 8.542 7.834 0.708 RESID 4 (G): N 109.946 109.946 106.073 3.873 RESID 4 (G): CA 45.294 45.294 44.657 0.637 RESID 4 (G): H 8.406 8.406 8.177 0.229 RESID 5 (S): N 115.532 115.532 117.741 -2.209 RESID 5 (S): HA 4.501 4.501 4.539 -0.038 RESID 5 (S): CA 58.036 58.036 56.866 1.170 RESID 5 (S): CB 64.169 64.169 64.918 -0.749 RESID 5 (S): H 8.216 8.216 7.925 0.291 RESID 6 (S): N 117.955 117.955 116.065 1.890 RESID 6 (S): HA 4.420 4.420 4.541 -0.121 RESID 6 (S): CA 58.902 58.902 58.223 0.679 RESID 6 (S): CB 63.798 63.798 63.134 0.664 RESID 6 (S): H 8.460 8.460 8.533 -0.073 RESID 7 (E): N 122.747 122.747 126.003 -3.256 RESID 7 (E): HA 4.025 4.025 4.226 -0.201 RESID 7 (E): CA 58.068 58.068 58.217 -0.149 RESID 7 (E): CB 29.753 29.753 30.185 -0.432 RESID 7 (E): H 8.550 8.550 8.125 0.425 RESID 8 (D): N 120.868 120.868 117.826 3.042 RESID 8 (D): HA 4.495 4.495 4.282 0.213 RESID 8 (D): CA 55.590 55.590 56.709 -1.119 RESID 8 (D): CB 40.662 40.662 40.286 0.376 RESID 8 (D): H 8.293 8.293 8.692 -0.399 RESID 9 (Q): N 121.706 121.706 118.980 2.726 RESID 9 (Q): HA 4.335 4.335 4.063 0.272 RESID 9 (Q): CA 57.493 57.493 58.582 -1.089 RESID 9 (Q): CB 28.739 28.739 28.207 0.532 RESID 9 (Q): H 8.290 8.290 7.844 0.446 RESID 10 (T): N 115.700 115.700 115.669 0.031 RESID 10 (T): HA 3.802 3.802 3.785 0.017 RESID 10 (T): CA 67.728 67.728 66.284 1.444 RESID 10 (T): CB 68.615 68.615 68.376 0.239 RESID 10 (T): H 8.193 8.193 7.788 0.405 RESID 11 (A): N 123.074 123.074 122.603 0.471 RESID 11 (A): HA 4.029 4.029 4.100 -0.071 RESID 11 (A): CA 55.685 55.685 54.717 0.968 RESID 11 (A): CB 17.965 17.965 18.000 -0.035 RESID 11 (A): H 8.242 8.242 7.548 0.694 RESID 12 (A): N 121.630 121.630 121.189 0.441 RESID 12 (A): HA 4.174 4.174 4.027 0.147 RESID 12 (A): CA 54.962 54.962 54.431 0.531 RESID 12 (A): CB 18.209 18.209 18.288 -0.079 RESID 12 (A): H 7.994 7.994 7.446 0.548 RESID 13 (L): N 118.959 118.959 118.651 0.308 RESID 13 (L): HA 4.180 4.180 3.510 0.670 RESID 13 (L): CA 58.084 58.084 57.214 0.870 RESID 13 (L): CB 42.138 42.138 41.438 0.700 RESID 13 (L): H 8.084 8.084 7.505 0.579 RESID 14 (M): N 118.344 118.344 115.755 2.589 RESID 14 (M): HA 4.251 4.251 3.658 0.593 RESID 14 (M): CA 57.168 57.168 58.553 -1.385 RESID 14 (M): CB 30.824 30.824 32.091 -1.267 RESID 14 (M): H 8.735 8.735 8.130 0.605 RESID 15 (A): N 121.078 121.078 120.318 0.760 RESID 15 (A): HA 4.132 4.132 4.219 -0.087 RESID 15 (A): CA 55.284 55.284 54.575 0.709 RESID 15 (A): CB 17.851 17.851 18.056 -0.205 RESID 15 (A): H 7.934 7.934 7.570 0.364 RESID 16 (H): N 117.529 117.529 116.489 1.040 RESID 16 (H): HA 4.540 4.540 4.353 0.187 RESID 16 (H): CA 58.801 58.801 57.923 0.878 RESID 16 (H): CB 29.589 29.589 29.209 0.380 RESID 16 (H): H 7.779 7.779 7.414 0.365 RESID 17 (L): N 118.416 118.416 118.901 -0.485 RESID 17 (L): HA 4.193 4.193 4.316 -0.123 RESID 17 (L): CA 58.663 58.663 57.938 0.725 RESID 17 (L): CB 41.036 41.036 41.922 -0.886 RESID 17 (L): H 8.108 8.108 7.194 0.914 RESID 18 (F): N 120.735 120.735 118.289 2.446 RESID 18 (F): HA 4.238 4.238 4.220 0.018 RESID 18 (F): CA 60.141 60.141 59.617 0.524 RESID 18 (F): CB 38.486 38.486 37.619 0.867 RESID 18 (F): H 8.671 8.671 7.526 1.145 RESID 19 (E): N 120.792 120.792 118.270 2.522 RESID 19 (E): HA 4.048 4.048 4.145 -0.097 RESID 19 (E): CA 58.995 58.995 58.703 0.292 RESID 19 (E): CB 29.401 29.401 29.438 -0.037 RESID 19 (E): H 8.274 8.274 7.890 0.384 RESID 20 (M): N 116.057 116.057 116.191 -0.134 RESID 20 (M): HA 4.171 4.171 4.365 -0.194 RESID 20 (M): CA 56.651 56.651 55.393 1.258 RESID 20 (M): CB 34.798 34.798 33.266 1.532 RESID 20 (M): H 7.428 7.428 7.860 -0.432 RESID 21 (G): N 104.987 104.987 104.511 0.476 RESID 21 (G): CA 44.857 44.857 44.877 -0.020 RESID 21 (G): H 7.655 7.655 7.735 -0.080 RESID 22 (F): N 123.944 123.944 120.278 3.666 RESID 22 (F): HA 4.841 4.841 4.430 0.411 RESID 22 (F): CA 56.627 56.627 60.282 -3.655 RESID 22 (F): CB 37.409 37.409 39.964 -2.555 RESID 22 (F): H 7.893 7.893 7.425 0.468 RESID 23 (C): N 119.030 119.030 117.720 1.310 RESID 23 (C): HA 3.883 3.883 4.301 -0.418 RESID 23 (C): CA 57.848 57.848 59.729 -1.881 RESID 23 (C): CB 28.368 28.368 25.913 2.455 RESID 23 (C): H 7.872 7.872 8.683 -0.811 RESID 24 (D): N 123.683 123.683 119.465 4.218 RESID 24 (D): HA 4.732 4.732 5.009 -0.277 RESID 24 (D): CA 52.560 52.560 53.928 -1.368 RESID 24 (D): CB 40.308 40.308 41.682 -1.374 RESID 24 (D): H 9.239 9.239 8.617 0.622 RESID 25 (R): N 124.745 124.745 123.864 0.881 RESID 25 (R): HA 4.000 4.000 4.144 -0.144 RESID 25 (R): CA 60.689 60.689 59.327 1.362 RESID 25 (R): CB 31.249 31.249 29.832 1.417 RESID 25 (R): H 8.311 8.311 8.634 -0.323 RESID 26 (Q): N 115.947 115.947 118.290 -2.343 RESID 26 (Q): HA 4.032 4.032 4.168 -0.136 RESID 26 (Q): CA 59.164 59.164 58.344 0.820 RESID 26 (Q): CB 28.241 28.241 28.011 0.230 RESID 26 (Q): H 8.305 8.305 8.644 -0.339 RESID 27 (L): N 124.102 124.102 122.474 1.628 RESID 27 (L): HA 4.020 4.020 4.053 -0.033 RESID 27 (L): CA 57.684 57.684 57.646 0.038 RESID 27 (L): CB 41.635 41.635 41.592 0.043 RESID 27 (L): H 7.650 7.650 7.438 0.212 RESID 28 (N): N 117.933 117.933 117.823 0.110 RESID 28 (N): HA 4.051 4.051 4.270 -0.219 RESID 28 (N): CA 55.899 55.899 56.014 -0.115 RESID 28 (N): CB 38.283 38.283 37.879 0.404 RESID 28 (N): H 8.593 8.593 8.247 0.346 RESID 29 (L): N 119.088 119.088 121.866 -2.778 RESID 29 (L): HA 4.029 4.029 4.210 -0.181 RESID 29 (L): CA 58.227 58.227 57.566 0.661 RESID 29 (L): CB 42.176 42.176 41.580 0.596 RESID 29 (L): H 8.255 8.255 7.621 0.634 RESID 30 (R): N 119.126 119.126 119.748 -0.622 RESID 30 (R): HA 3.975 3.975 4.111 -0.136 RESID 30 (R): CA 59.874 59.874 58.486 1.388 RESID 30 (R): CB 30.139 30.139 29.374 0.765 RESID 30 (R): H 7.658 7.658 7.673 -0.015 RESID 31 (L): N 119.791 119.791 120.675 -0.884 RESID 31 (L): HA 4.050 4.050 4.167 -0.117 RESID 31 (L): CA 57.591 57.591 57.072 0.519 RESID 31 (L): CB 42.692 42.692 41.352 1.340 RESID 31 (L): H 8.557 8.557 8.492 0.065 RESID 32 (L): N 121.080 121.080 120.084 0.996 RESID 32 (L): HA 3.473 3.473 3.821 -0.348 RESID 32 (L): CA 58.569 58.569 58.507 0.062 RESID 32 (L): CB 41.220 41.220 41.530 -0.310 RESID 32 (L): H 8.822 8.822 7.941 0.881 RESID 33 (K): N 116.581 116.581 116.289 0.292 RESID 33 (K): HA 3.623 3.623 4.156 -0.533 RESID 33 (K): CA 59.669 59.669 58.777 0.892 RESID 33 (K): CB 32.299 32.299 31.889 0.410 RESID 33 (K): H 7.510 7.510 7.750 -0.240 RESID 34 (K): N 121.781 121.781 118.381 3.400 RESID 34 (K): HA 3.798 3.798 4.074 -0.276 RESID 34 (K): CA 59.309 59.309 58.295 1.014 RESID 34 (K): CB 33.521 33.521 32.551 0.970 RESID 34 (K): H 7.915 7.915 7.651 0.264 RESID 35 (H): N 113.017 113.017 114.140 -1.123 RESID 35 (H): HA 4.778 4.778 4.622 0.156 RESID 35 (H): CA 55.537 55.537 56.226 -0.689 RESID 35 (H): CB 30.222 30.222 29.968 0.254 RESID 35 (H): H 7.662 7.662 8.101 -0.439 RESID 36 (N): N 119.419 119.419 116.252 3.167 RESID 36 (N): HA 4.255 4.255 4.437 -0.182 RESID 36 (N): CA 55.064 55.064 54.222 0.842 RESID 36 (N): CB 37.203 37.203 35.748 1.455 RESID 36 (N): H 7.781 7.781 7.969 -0.188 RESID 37 (Y): N 107.213 107.213 112.740 -5.527 RESID 37 (Y): HA 4.209 4.209 4.053 0.156 RESID 37 (Y): CA 60.808 60.808 59.403 1.405 RESID 37 (Y): CB 33.954 33.954 36.168 -2.214 RESID 37 (Y): H 9.103 9.103 8.894 0.209 RESID 38 (N): N 116.482 116.482 119.283 -2.801 RESID 38 (N): HA 4.815 4.815 4.982 -0.167 RESID 38 (N): CA 52.678 52.678 51.599 1.079 RESID 38 (N): CB 38.481 38.481 38.502 -0.021 RESID 38 (N): H 7.249 7.249 8.002 -0.753 RESID 39 (I): N 126.777 126.777 125.326 1.451 RESID 39 (I): HA 3.775 3.775 3.704 0.071 RESID 39 (I): CA 63.012 63.012 63.121 -0.109 RESID 39 (I): CB 38.437 38.437 38.239 0.198 RESID 39 (I): H 8.568 8.568 8.493 0.075 RESID 40 (L): N 122.044 122.044 118.292 3.752 RESID 40 (L): HA 4.018 4.018 3.782 0.236 RESID 40 (L): CA 58.200 58.200 58.056 0.144 RESID 40 (L): CB 40.699 40.699 40.794 -0.095 RESID 40 (L): H 7.993 7.993 7.977 0.016 RESID 41 (Q): N 119.421 119.421 117.234 2.187 RESID 41 (Q): HA 3.756 3.756 3.850 -0.094 RESID 41 (Q): CA 58.318 58.318 58.176 0.142 RESID 41 (Q): CB 28.104 28.104 28.175 -0.071 RESID 41 (Q): H 7.555 7.555 7.548 0.007 RESID 42 (V): N 119.806 119.806 121.024 -1.218 RESID 42 (V): HA 3.192 3.192 3.686 -0.494 RESID 42 (V): CA 67.354 67.354 65.421 1.933 RESID 42 (V): CB 31.545 31.545 30.986 0.559 RESID 42 (V): H 7.454 7.454 8.161 -0.707 RESID 43 (V): N 118.511 118.511 119.773 -1.262 RESID 43 (V): HA 3.140 3.140 3.329 -0.189 RESID 43 (V): CA 66.968 66.968 67.231 -0.263 RESID 43 (V): CB 31.767 31.767 31.437 0.330 RESID 43 (V): H 8.396 8.396 8.587 -0.191 RESID 44 (T): N 114.155 114.155 115.338 -1.183 RESID 44 (T): HA 3.673 3.673 3.960 -0.287 RESID 44 (T): CA 67.784 67.784 66.540 1.244 RESID 44 (T): CB 68.711 68.711 68.117 0.594 RESID 44 (T): H 7.767 7.767 7.550 0.217 RESID 45 (E): N 121.134 121.134 122.097 -0.963 RESID 45 (E): HA 4.042 4.042 4.033 0.009 RESID 45 (E): CA 60.235 60.235 59.747 0.488 RESID 45 (E): CB 28.602 28.602 29.446 -0.844 RESID 45 (E): H 7.326 7.326 7.772 -0.446 RESID 46 (L): N 120.965 120.965 119.786 1.179 RESID 46 (L): HA 3.750 3.750 3.886 -0.136 RESID 46 (L): CA 58.307 58.307 57.795 0.512 RESID 46 (L): CB 41.516 41.516 40.508 1.008 RESID 46 (L): H 8.362 8.362 7.755 0.607 RESID 47 (L): N 118.138 118.138 120.371 -2.233 RESID 47 (L): HA 4.184 4.184 4.174 0.010 RESID 47 (L): CA 57.227 57.227 58.465 -1.238 RESID 47 (L): CB 42.117 42.117 41.869 0.248 RESID 47 (L): H 8.200 8.200 7.744 0.456 RESID 48 (Q): N 118.147 118.147 116.273 1.874 RESID 48 (Q): HA 4.196 4.196 4.049 0.147 RESID 48 (Q): CA 57.521 57.521 57.967 -0.446 RESID 48 (Q): CB 28.501 28.501 28.373 0.128 RESID 48 (Q): H 7.643 7.643 7.858 -0.215 RESID 49 (L): N 119.709 119.709 120.528 -0.819 RESID 49 (L): HA 4.226 4.226 4.097 0.129 RESID 49 (L): CA 56.336 56.336 57.514 -1.178 RESID 49 (L): CB 42.333 42.333 41.510 0.823 RESID 49 (L): H 7.966 7.966 8.858 -0.892 RESID 50 (N): N 117.058 117.058 114.212 2.846 RESID 50 (N): HA 4.731 4.731 4.892 -0.161 RESID 50 (N): CA 53.671 53.671 51.796 1.875 RESID 50 (N): CB 39.191 39.191 38.721 0.470 RESID 50 (N): H 7.930 7.930 7.845 0.085 RESID 51 (N): N 119.097 119.097 118.091 1.006 RESID 51 (N): HA 4.806 4.806 4.553 0.253 RESID 51 (N): CA 53.435 53.435 55.016 -1.581 RESID 51 (N): CB 39.175 39.175 38.581 0.594 RESID 51 (N): H 8.114 8.114 7.854 0.260 N HA C CA CB H RESID 3 (L): 3.794 0.198 ----- 0.544 0.915 0.708 RESID 4 (G): 3.873 ----- ----- 0.637 ----- 0.229 RESID 5 (S): -2.209 -0.038 ----- 1.170 -0.749 0.291 RESID 6 (S): 1.890 -0.121 ----- 0.679 0.664 -0.073 RESID 7 (E): -3.256 -0.201 ----- -0.149 -0.432 0.425 RESID 8 (D): 3.042 0.213 ----- -1.119 0.376 -0.399 RESID 9 (Q): 2.726 0.272 ----- -1.089 0.532 0.446 RESID 10 (T): 0.031 0.017 ----- 1.444 0.239 0.405 RESID 11 (A): 0.471 -0.071 ----- 0.968 -0.035 0.694 RESID 12 (A): 0.441 0.147 ----- 0.531 -0.079 0.548 RESID 13 (L): 0.308 0.670 ----- 0.870 0.700 0.579 RESID 14 (M): 2.589 0.593 ----- -1.385 -1.267 0.605 RESID 15 (A): 0.760 -0.087 ----- 0.709 -0.205 0.364 RESID 16 (H): 1.040 0.187 ----- 0.878 0.380 0.365 RESID 17 (L): -0.485 -0.123 ----- 0.725 -0.886 0.914 RESID 18 (F): 2.446 0.018 ----- 0.524 0.867 1.145 RESID 19 (E): 2.522 -0.097 ----- 0.292 -0.037 0.384 RESID 20 (M): -0.134 -0.194 ----- 1.258 1.532 -0.432 RESID 21 (G): 0.476 ----- ----- -0.020 ----- -0.080 RESID 22 (F): 3.666 0.411 ----- -3.655 -2.555 0.468 RESID 23 (C): 1.310 -0.418 ----- -1.881 2.455 -0.811 RESID 24 (D): 4.218 -0.277 ----- -1.368 -1.374 0.622 RESID 25 (R): 0.881 -0.144 ----- 1.362 1.417 -0.323 RESID 26 (Q): -2.343 -0.136 ----- 0.820 0.230 -0.339 RESID 27 (L): 1.628 -0.033 ----- 0.038 0.043 0.212 RESID 28 (N): 0.110 -0.219 ----- -0.115 0.404 0.346 RESID 29 (L): -2.778 -0.181 ----- 0.661 0.596 0.634 RESID 30 (R): -0.622 -0.136 ----- 1.388 0.765 -0.015 RESID 31 (L): -0.884 -0.117 ----- 0.519 1.340 0.065 RESID 32 (L): 0.996 -0.348 ----- 0.062 -0.310 0.881 RESID 33 (K): 0.292 -0.533 ----- 0.892 0.410 -0.240 RESID 34 (K): 3.400 -0.276 ----- 1.014 0.970 0.264 RESID 35 (H): -1.123 0.156 ----- -0.689 0.254 -0.439 RESID 36 (N): 3.167 -0.182 ----- 0.842 1.455 -0.188 RESID 37 (Y): -5.527 0.156 ----- 1.405 -2.214 0.209 RESID 38 (N): -2.801 -0.167 ----- 1.079 -0.021 -0.753 RESID 39 (I): 1.451 0.071 ----- -0.109 0.198 0.075 RESID 40 (L): 3.752 0.236 ----- 0.144 -0.095 0.016 RESID 41 (Q): 2.187 -0.094 ----- 0.142 -0.071 0.007 RESID 42 (V): -1.218 -0.494 ----- 1.933 0.559 -0.707 RESID 43 (V): -1.262 -0.189 ----- -0.263 0.330 -0.191 RESID 44 (T): -1.183 -0.287 ----- 1.244 0.594 0.217 RESID 45 (E): -0.963 0.009 ----- 0.488 -0.844 -0.446 RESID 46 (L): 1.179 -0.136 ----- 0.512 1.008 0.607 RESID 47 (L): -2.233 0.010 ----- -1.238 0.248 0.456 RESID 48 (Q): 1.874 0.147 ----- -0.446 0.128 -0.215 RESID 49 (L): -0.819 0.129 ----- -1.178 0.823 -0.892 RESID 50 (N): 2.846 -0.161 ----- 1.875 0.470 0.085 RESID 51 (N): 1.006 0.253 ----- -1.581 0.594 0.260 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 49 Average Difference: -0.623 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 52 Average Difference: 0.016 +/- 0.254 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: 1.096 ppm Count: 50 Average Difference: -0.219 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 48 Average Difference: -0.222 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 49 Average Difference: -0.142 +/- 0.471 ppm