For BMRB entry 19638: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.527 -0.268 RESID -3 (F): H 8.608 8.608 7.892 0.716 RESID -2 (K): HA 3.793 3.793 4.564 -0.771 RESID -2 (K): H 6.577 6.577 7.708 -1.131 RESID 2 (S): H 9.424 9.424 8.421 1.003 RESID 3 (A): HA 3.980 3.980 4.613 -0.633 RESID 3 (A): H 9.092 9.092 9.024 0.068 RESID 4 (K): HA 4.273 4.273 3.997 0.276 RESID 4 (K): H 8.086 8.086 7.787 0.299 RESID 5 (K): HA 4.050 4.050 4.093 -0.043 RESID 5 (K): H 7.755 7.755 7.891 -0.136 RESID 6 (G): H 8.694 8.694 7.697 0.997 RESID 7 (A): HA 2.346 2.346 3.280 -0.934 RESID 7 (A): H 7.999 7.999 8.567 -0.568 RESID 8 (T): HA 3.898 3.898 3.979 -0.081 RESID 8 (T): H 7.203 7.203 7.527 -0.324 RESID 9 (L): HA 3.844 3.844 4.100 -0.256 RESID 9 (L): H 7.846 7.846 7.476 0.370 RESID 10 (F): HA 3.503 3.503 4.025 -0.522 RESID 10 (F): H 8.651 8.651 8.535 0.116 RESID 11 (K): HA 4.223 4.223 3.974 0.249 RESID 11 (K): H 8.365 8.365 8.006 0.359 RESID 12 (T): HA 4.361 4.361 4.219 0.142 RESID 12 (T): H 7.959 7.959 8.173 -0.214 RESID 13 (R): HA 4.586 4.586 4.577 0.009 RESID 13 (R): H 8.338 8.338 8.030 0.308 RESID 14 (C): HA 0.914 0.914 4.382 -3.468 RESID 14 (C): H 8.047 8.047 8.353 -0.306 RESID 15 (L): HA 6.118 6.118 4.343 1.775 RESID 15 (L): H 8.070 8.070 7.731 0.339 RESID 16 (Q): HA 4.658 4.658 4.045 0.613 RESID 16 (Q): H 10.022 10.022 8.480 1.542 RESID 17 (C): HA 6.188 6.188 4.509 1.679 RESID 17 (C): H 9.730 9.730 7.420 2.310 RESID 18 (H): HA 8.844 8.844 4.920 3.924 RESID 18 (H): H 11.098 11.098 8.698 2.400 RESID 19 (T): HA 6.298 6.298 4.356 1.942 RESID 19 (T): H 10.180 10.180 8.787 1.393 RESID 20 (V): HA 5.004 5.004 3.915 1.089 RESID 20 (V): H 8.927 8.927 8.299 0.628 RESID 21 (E): HA 4.619 4.619 4.200 0.419 RESID 21 (E): H 9.460 9.460 7.325 2.135 RESID 22 (K): HA 3.626 3.626 4.000 -0.374 RESID 22 (K): H 9.064 9.064 8.524 0.540 RESID 23 (G): H 9.543 9.543 8.535 1.008 RESID 24 (G): H 8.296 8.296 7.297 0.999 RESID 25 (P): HA 4.497 4.497 4.296 0.201 RESID 26 (H): HA 5.275 5.275 4.792 0.483 RESID 26 (H): H 8.931 8.931 8.359 0.572 RESID 27 (K): HA 4.670 4.670 4.485 0.185 RESID 27 (K): H 8.362 8.362 8.148 0.214 RESID 28 (V): HA 3.136 3.136 3.588 -0.452 RESID 28 (V): H 7.720 7.720 8.806 -1.086 RESID 29 (G): H 7.705 7.705 7.953 -0.248 RESID 30 (P): HA 4.118 4.118 4.190 -0.072 RESID 31 (N): HA 5.917 5.917 4.864 1.053 RESID 31 (N): H 11.993 11.993 8.325 3.668 RESID 32 (L): HA 4.460 4.460 4.520 -0.060 RESID 32 (L): H 9.445 9.445 8.387 1.058 RESID 33 (H): HA 4.106 4.106 4.626 -0.520 RESID 33 (H): H 8.051 8.051 8.595 -0.544 RESID 34 (G): H 9.066 9.066 8.616 0.450 RESID 35 (I): HA 3.561 3.561 3.829 -0.268 RESID 35 (I): H 7.068 7.068 7.960 -0.892 RESID 36 (F): HA 3.912 3.912 4.365 -0.453 RESID 36 (F): H 7.901 7.901 7.783 0.118 RESID 37 (G): H 8.766 8.766 9.201 -0.435 RESID 38 (R): HA 4.615 4.615 4.562 0.053 RESID 38 (R): H 7.962 7.962 7.661 0.301 RESID 39 (H): HA 5.062 5.062 4.933 0.129 RESID 39 (H): H 8.064 8.064 8.719 -0.655 RESID 40 (S): HA 4.601 4.601 4.212 0.389 RESID 40 (S): H 8.588 8.588 8.645 -0.057 RESID 41 (G): H 8.930 8.930 8.109 0.821 RESID 42 (Q): H 7.865 7.865 8.310 -0.445 RESID 43 (A): HA 4.336 4.336 4.256 0.080 RESID 43 (A): H 8.062 8.062 7.971 0.091 RESID 44 (E): HA 4.175 4.175 4.021 0.154 RESID 44 (E): H 8.924 8.924 8.066 0.858 RESID 46 (Y): HA 3.845 3.845 4.360 -0.515 RESID 46 (Y): H 7.033 7.033 7.537 -0.504 RESID 47 (S): HA 4.283 4.283 4.174 0.109 RESID 48 (Y): HA 4.242 4.242 4.877 -0.635 RESID 48 (Y): H 7.905 7.905 8.113 -0.208 RESID 49 (T): HA 4.124 4.124 4.224 -0.100 RESID 49 (T): H 9.712 9.712 8.842 0.870 RESID 50 (D): HA 4.261 4.261 4.332 -0.071 RESID 50 (D): H 8.682 8.682 9.095 -0.413 RESID 51 (A): HA 4.182 4.182 3.983 0.199 RESID 51 (A): H 7.802 7.802 7.754 0.048 RESID 52 (N): HA 4.687 4.687 4.496 0.191 RESID 52 (N): H 8.422 8.422 8.232 0.191 RESID 53 (I): HA 3.680 3.680 3.740 -0.060 RESID 53 (I): H 7.686 7.686 8.211 -0.525 RESID 54 (K): HA 3.929 3.929 4.086 -0.157 RESID 54 (K): H 9.101 9.101 8.234 0.867 RESID 55 (K): HA 4.036 4.036 4.063 -0.027 RESID 55 (K): H 7.355 7.355 8.243 -0.888 RESID 56 (N): HA 4.325 4.325 4.392 -0.067 RESID 56 (N): H 7.506 7.506 8.164 -0.658 RESID 57 (V): HA 4.191 4.191 4.208 -0.017 RESID 57 (V): H 7.341 7.341 8.115 -0.774 RESID 58 (L): HA 3.798 3.798 4.123 -0.325 RESID 58 (L): H 8.220 8.220 8.208 0.012 RESID 59 (W): HA 5.115 5.115 4.617 0.498 RESID 59 (W): H 7.973 7.973 8.728 -0.755 RESID 60 (D): HA 4.737 4.737 4.944 -0.207 RESID 60 (D): H 10.093 10.093 8.286 1.807 RESID 61 (E): HA 3.338 3.338 4.225 -0.887 RESID 61 (E): H 10.090 10.090 9.110 0.980 RESID 62 (N): HA 4.456 4.456 4.625 -0.169 RESID 62 (N): H 8.211 8.211 8.674 -0.463 RESID 63 (N): HA 4.550 4.550 4.491 0.059 RESID 63 (N): H 9.331 9.331 8.200 1.131 RESID 64 (M): HA 4.321 4.321 4.222 0.099 RESID 64 (M): H 8.702 8.702 8.909 -0.207 RESID 65 (S): HA 3.445 3.445 4.209 -0.764 RESID 65 (S): H 7.442 7.442 7.969 -0.527 RESID 66 (E): HA 3.857 3.857 4.028 -0.171 RESID 66 (E): H 7.574 7.574 7.456 0.118 RESID 67 (H): HA 4.279 4.279 3.497 0.782 RESID 67 (H): H 8.297 8.297 7.502 0.795 RESID 68 (L): HA 3.356 3.356 4.010 -0.654 RESID 68 (L): H 8.060 8.060 7.800 0.260 RESID 69 (T): HA 3.792 3.792 4.088 -0.296 RESID 69 (T): H 7.327 7.327 8.137 -0.810 RESID 70 (N): HA 5.027 5.027 5.132 -0.105 RESID 70 (N): H 6.715 6.715 7.906 -1.191 RESID 71 (P): HA 5.961 5.961 4.248 1.713 RESID 72 (A): HA 5.125 5.125 4.150 0.975 RESID 72 (A): H 9.052 9.052 8.243 0.809 RESID 73 (K): HA 4.569 4.569 4.070 0.499 RESID 73 (K): H 7.914 7.914 8.186 -0.272 RESID 74 (Y): HA 5.027 5.027 4.229 0.798 RESID 74 (Y): H 8.520 8.520 7.737 0.783 RESID 75 (I): HA 4.661 4.661 4.544 0.117 RESID 75 (I): H 9.542 9.542 7.757 1.785 RESID 76 (P): HA 5.127 5.127 4.670 0.457 RESID 77 (G): H 9.573 9.573 8.688 0.885 RESID 78 (T): HA 5.058 5.058 4.655 0.403 RESID 78 (T): H 9.274 9.274 7.737 1.537 RESID 79 (K): H 8.060 8.060 8.574 -0.514 RESID 80 (M): H 8.670 8.670 7.469 1.201 RESID 81 (A): H 8.060 8.060 8.611 -0.551 RESID 82 (F): HA 4.562 4.562 4.742 -0.180 RESID 82 (F): H 8.446 8.446 8.272 0.174 RESID 83 (G): H 7.142 7.142 7.663 -0.521 RESID 84 (G): H 8.211 8.211 8.160 0.051 RESID 85 (L): HA 4.255 4.255 4.468 -0.213 RESID 85 (L): H 8.160 8.160 8.254 -0.094 RESID 86 (K): HA 3.955 3.955 4.048 -0.093 RESID 86 (K): H 8.440 8.440 8.654 -0.214 RESID 87 (K): HA 4.370 4.370 4.359 0.011 RESID 87 (K): H 8.800 8.800 7.878 0.922 RESID 88 (E): HA 3.426 3.426 4.052 -0.626 RESID 88 (E): H 8.971 8.971 9.070 -0.099 RESID 89 (K): HA 3.817 3.817 3.957 -0.140 RESID 89 (K): H 8.679 8.679 8.255 0.424 RESID 90 (D): HA 4.041 4.041 4.426 -0.385 RESID 90 (D): H 6.295 6.295 8.432 -2.137 RESID 91 (R): HA 3.281 3.281 4.023 -0.742 RESID 91 (R): H 7.285 7.285 7.507 -0.222 RESID 92 (N): HA 3.805 3.805 4.401 -0.596 RESID 92 (N): H 8.541 8.541 8.040 0.501 RESID 93 (D): HA 3.993 3.993 4.491 -0.498 RESID 93 (D): H 8.518 8.518 7.731 0.787 RESID 94 (L): HA 3.778 3.778 4.137 -0.359 RESID 94 (L): H 8.167 8.167 7.578 0.589 RESID 95 (I): HA 2.969 2.969 3.803 -0.834 RESID 95 (I): H 8.718 8.718 7.827 0.891 RESID 96 (T): HA 3.661 3.661 3.887 -0.226 RESID 96 (T): H 7.955 7.955 7.986 -0.031 RESID 97 (Y): HA 3.992 3.992 4.056 -0.064 RESID 97 (Y): H 7.619 7.619 7.916 -0.297 RESID 98 (L): HA 3.231 3.231 3.703 -0.472 RESID 98 (L): H 8.933 8.933 7.706 1.227 RESID 99 (K): HA 3.492 3.492 3.222 0.270 RESID 99 (K): H 8.454 8.454 8.164 0.290 RESID 100 (K): HA 4.094 4.094 3.829 0.265 RESID 100 (K): H 6.501 6.501 7.863 -1.362 RESID 101 (A): HA 3.955 3.955 3.983 -0.028 RESID 101 (A): H 8.296 8.296 7.322 0.974 RESID 102 (T): H 7.330 7.330 7.300 0.030 N HA C CA CB H RESID -2 (K): ----- -0.771 ----- ----- ----- -1.131 RESID 2 (S): ----- ----- ----- ----- ----- 1.003 RESID 3 (A): ----- -0.633 ----- ----- ----- 0.068 RESID 4 (K): ----- 0.276 ----- ----- ----- 0.299 RESID 5 (K): ----- -0.043 ----- ----- ----- -0.136 RESID 6 (G): ----- ----- ----- ----- ----- 0.997 RESID 7 (A): ----- -0.934 ----- ----- ----- -0.568 RESID 8 (T): ----- -0.081 ----- ----- ----- -0.324 RESID 9 (L): ----- -0.256 ----- ----- ----- 0.370 RESID 10 (F): ----- -0.522 ----- ----- ----- 0.116 RESID 11 (K): ----- 0.249 ----- ----- ----- 0.359 RESID 12 (T): ----- 0.142 ----- ----- ----- -0.214 RESID 13 (R): ----- 0.009 ----- ----- ----- 0.308 RESID 14 (C): ----- -3.468 ----- ----- ----- -0.306 RESID 15 (L): ----- 1.775 ----- ----- ----- 0.339 RESID 16 (Q): ----- 0.613 ----- ----- ----- 1.542 RESID 17 (C): ----- 1.679 ----- ----- ----- 2.310 RESID 18 (H): ----- 3.924 ----- ----- ----- 2.400 RESID 19 (T): ----- 1.942 ----- ----- ----- 1.393 RESID 20 (V): ----- 1.089 ----- ----- ----- 0.628 RESID 21 (E): ----- 0.419 ----- ----- ----- 2.135 RESID 22 (K): ----- -0.374 ----- ----- ----- 0.540 RESID 23 (G): ----- ----- ----- ----- ----- 1.008 RESID 24 (G): ----- ----- ----- ----- ----- 0.999 RESID 25 (P): ----- 0.201 ----- ----- ----- ----- RESID 26 (H): ----- 0.483 ----- ----- ----- 0.572 RESID 27 (K): ----- 0.185 ----- ----- ----- 0.214 RESID 28 (V): ----- -0.452 ----- ----- ----- -1.086 RESID 29 (G): ----- ----- ----- ----- ----- -0.248 RESID 30 (P): ----- -0.072 ----- ----- ----- ----- RESID 31 (N): ----- 1.053 ----- ----- ----- 3.668 RESID 32 (L): ----- -0.060 ----- ----- ----- 1.058 RESID 33 (H): ----- -0.520 ----- ----- ----- -0.544 RESID 34 (G): ----- ----- ----- ----- ----- 0.450 RESID 35 (I): ----- -0.268 ----- ----- ----- -0.892 RESID 36 (F): ----- -0.453 ----- ----- ----- 0.118 RESID 37 (G): ----- ----- ----- ----- ----- -0.435 RESID 38 (R): ----- 0.053 ----- ----- ----- 0.301 RESID 39 (H): ----- 0.129 ----- ----- ----- -0.655 RESID 40 (S): ----- 0.389 ----- ----- ----- -0.057 RESID 41 (G): ----- ----- ----- ----- ----- 0.821 RESID 42 (Q): ----- ----- ----- ----- ----- -0.445 RESID 43 (A): ----- 0.080 ----- ----- ----- 0.091 RESID 44 (E): ----- 0.154 ----- ----- ----- 0.858 RESID 46 (Y): ----- -0.515 ----- ----- ----- -0.504 RESID 47 (S): ----- 0.109 ----- ----- ----- ----- RESID 48 (Y): ----- -0.635 ----- ----- ----- -0.208 RESID 49 (T): ----- -0.100 ----- ----- ----- 0.870 RESID 50 (D): ----- -0.071 ----- ----- ----- -0.413 RESID 51 (A): ----- 0.199 ----- ----- ----- 0.048 RESID 52 (N): ----- 0.191 ----- ----- ----- 0.191 RESID 53 (I): ----- -0.060 ----- ----- ----- -0.525 RESID 54 (K): ----- -0.157 ----- ----- ----- 0.867 RESID 55 (K): ----- -0.027 ----- ----- ----- -0.888 RESID 56 (N): ----- -0.067 ----- ----- ----- -0.658 RESID 57 (V): ----- -0.017 ----- ----- ----- -0.774 RESID 58 (L): ----- -0.325 ----- ----- ----- 0.012 RESID 59 (W): ----- 0.498 ----- ----- ----- -0.755 RESID 60 (D): ----- -0.207 ----- ----- ----- 1.807 RESID 61 (E): ----- -0.887 ----- ----- ----- 0.980 RESID 62 (N): ----- -0.169 ----- ----- ----- -0.463 RESID 63 (N): ----- 0.059 ----- ----- ----- 1.131 RESID 64 (M): ----- 0.099 ----- ----- ----- -0.207 RESID 65 (S): ----- -0.764 ----- ----- ----- -0.527 RESID 66 (E): ----- -0.171 ----- ----- ----- 0.118 RESID 67 (H): ----- 0.782 ----- ----- ----- 0.795 RESID 68 (L): ----- -0.654 ----- ----- ----- 0.260 RESID 69 (T): ----- -0.296 ----- ----- ----- -0.810 RESID 70 (N): ----- -0.105 ----- ----- ----- -1.191 RESID 71 (P): ----- 1.713 ----- ----- ----- ----- RESID 72 (A): ----- 0.975 ----- ----- ----- 0.809 RESID 73 (K): ----- 0.499 ----- ----- ----- -0.272 RESID 74 (Y): ----- 0.798 ----- ----- ----- 0.783 RESID 75 (I): ----- 0.117 ----- ----- ----- 1.785 RESID 76 (P): ----- 0.457 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.885 RESID 78 (T): ----- 0.403 ----- ----- ----- 1.537 RESID 79 (K): ----- ----- ----- ----- ----- -0.514 RESID 80 (M): ----- ----- ----- ----- ----- 1.201 RESID 81 (A): ----- ----- ----- ----- ----- -0.551 RESID 82 (F): ----- -0.180 ----- ----- ----- 0.174 RESID 83 (G): ----- ----- ----- ----- ----- -0.521 RESID 84 (G): ----- ----- ----- ----- ----- 0.051 RESID 85 (L): ----- -0.213 ----- ----- ----- -0.094 RESID 86 (K): ----- -0.093 ----- ----- ----- -0.214 RESID 87 (K): ----- 0.011 ----- ----- ----- 0.922 RESID 88 (E): ----- -0.626 ----- ----- ----- -0.099 RESID 89 (K): ----- -0.140 ----- ----- ----- 0.424 RESID 90 (D): ----- -0.385 ----- ----- ----- -2.137 RESID 91 (R): ----- -0.742 ----- ----- ----- -0.222 RESID 92 (N): ----- -0.596 ----- ----- ----- 0.501 RESID 93 (D): ----- -0.498 ----- ----- ----- 0.787 RESID 94 (L): ----- -0.359 ----- ----- ----- 0.589 RESID 95 (I): ----- -0.834 ----- ----- ----- 0.891 RESID 96 (T): ----- -0.226 ----- ----- ----- -0.031 RESID 97 (Y): ----- -0.064 ----- ----- ----- -0.297 RESID 98 (L): ----- -0.472 ----- ----- ----- 1.227 RESID 99 (K): ----- 0.270 ----- ----- ----- 0.290 RESID 100 (K): ----- 0.265 ----- ----- ----- -1.362 RESID 101 (A): ----- -0.028 ----- ----- ----- 0.974 RESID 102 (T): ----- ----- ----- ----- ----- 0.030 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.806 ppm Count: 86 Average Difference: -0.028 +/- 0.810 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.926 ppm Count: 97 Average Difference: -0.261 +/- 0.893 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.701 -0.442 RESID -3 (F): H 8.608 8.608 8.635 -0.027 RESID -2 (K): HA 3.793 3.793 4.159 -0.366 RESID -2 (K): H 6.577 6.577 7.828 -1.251 RESID 2 (S): H 9.424 9.424 8.258 1.166 RESID 3 (A): HA 3.980 3.980 4.321 -0.341 RESID 3 (A): H 9.092 9.092 8.402 0.690 RESID 4 (K): HA 4.273 4.273 3.911 0.362 RESID 4 (K): H 8.086 8.086 8.320 -0.234 RESID 5 (K): HA 4.050 4.050 4.105 -0.055 RESID 5 (K): H 7.755 7.755 8.189 -0.434 RESID 6 (G): H 8.694 8.694 7.853 0.841 RESID 7 (A): HA 2.346 2.346 3.440 -1.094 RESID 7 (A): H 7.999 7.999 8.273 -0.274 RESID 8 (T): HA 3.898 3.898 4.012 -0.114 RESID 8 (T): H 7.203 7.203 7.747 -0.544 RESID 9 (L): HA 3.844 3.844 4.074 -0.230 RESID 9 (L): H 7.846 7.846 7.653 0.193 RESID 10 (F): HA 3.503 3.503 4.008 -0.505 RESID 10 (F): H 8.651 8.651 8.216 0.435 RESID 11 (K): HA 4.223 4.223 4.043 0.180 RESID 11 (K): H 8.365 8.365 8.162 0.203 RESID 12 (T): HA 4.361 4.361 4.457 -0.096 RESID 12 (T): H 7.959 7.959 8.084 -0.125 RESID 13 (R): HA 4.586 4.586 4.623 -0.037 RESID 13 (R): H 8.338 8.338 7.778 0.560 RESID 14 (C): HA 0.914 0.914 4.454 -3.540 RESID 14 (C): H 8.047 8.047 7.928 0.119 RESID 15 (L): HA 6.118 6.118 4.300 1.818 RESID 15 (L): H 8.070 8.070 7.884 0.186 RESID 16 (Q): HA 4.658 4.658 3.984 0.674 RESID 16 (Q): H 10.022 10.022 8.382 1.640 RESID 17 (C): HA 6.188 6.188 4.392 1.796 RESID 17 (C): H 9.730 9.730 7.474 2.256 RESID 18 (H): HA 8.844 8.844 4.886 3.958 RESID 18 (H): H 11.098 11.098 8.320 2.778 RESID 19 (T): HA 6.298 6.298 4.426 1.872 RESID 19 (T): H 10.180 10.180 8.833 1.347 RESID 20 (V): HA 5.004 5.004 3.894 1.110 RESID 20 (V): H 8.927 8.927 8.249 0.678 RESID 21 (E): HA 4.619 4.619 4.488 0.131 RESID 21 (E): H 9.460 9.460 7.441 2.019 RESID 22 (K): HA 3.626 3.626 3.947 -0.321 RESID 22 (K): H 9.064 9.064 8.344 0.720 RESID 23 (G): H 9.543 9.543 8.122 1.421 RESID 24 (G): H 8.296 8.296 7.867 0.429 RESID 25 (P): HA 4.497 4.497 4.261 0.236 RESID 26 (H): HA 5.275 5.275 4.640 0.635 RESID 26 (H): H 8.931 8.931 8.115 0.816 RESID 27 (K): HA 4.670 4.670 4.528 0.142 RESID 27 (K): H 8.362 8.362 7.973 0.389 RESID 28 (V): HA 3.136 3.136 3.883 -0.747 RESID 28 (V): H 7.720 7.720 8.190 -0.470 RESID 29 (G): H 7.705 7.705 7.203 0.502 RESID 30 (P): HA 4.118 4.118 4.327 -0.209 RESID 31 (N): HA 5.917 5.917 4.826 1.091 RESID 31 (N): H 11.993 11.993 8.377 3.616 RESID 32 (L): HA 4.460 4.460 4.466 -0.006 RESID 32 (L): H 9.445 9.445 8.352 1.093 RESID 33 (H): HA 4.106 4.106 4.573 -0.467 RESID 33 (H): H 8.051 8.051 8.616 -0.565 RESID 34 (G): H 9.066 9.066 8.703 0.363 RESID 35 (I): HA 3.561 3.561 3.855 -0.294 RESID 35 (I): H 7.068 7.068 7.773 -0.705 RESID 36 (F): HA 3.912 3.912 4.348 -0.436 RESID 36 (F): H 7.901 7.901 7.697 0.204 RESID 37 (G): H 8.766 8.766 9.043 -0.277 RESID 38 (R): HA 4.615 4.615 4.541 0.074 RESID 38 (R): H 7.962 7.962 7.495 0.467 RESID 39 (H): HA 5.062 5.062 4.967 0.095 RESID 39 (H): H 8.064 8.064 8.713 -0.649 RESID 40 (S): HA 4.601 4.601 4.370 0.231 RESID 40 (S): H 8.588 8.588 8.406 0.182 RESID 41 (G): H 8.930 8.930 8.261 0.669 RESID 42 (Q): H 7.865 7.865 8.215 -0.350 RESID 43 (A): HA 4.336 4.336 4.389 -0.053 RESID 43 (A): H 8.062 8.062 9.005 -0.943 RESID 44 (E): HA 4.175 4.175 4.159 0.016 RESID 44 (E): H 8.924 8.924 8.691 0.233 RESID 46 (Y): HA 3.845 3.845 4.363 -0.518 RESID 46 (Y): H 7.033 7.033 7.210 -0.177 RESID 47 (S): HA 4.283 4.283 4.183 0.100 RESID 48 (Y): HA 4.242 4.242 4.680 -0.438 RESID 48 (Y): H 7.905 7.905 8.443 -0.538 RESID 49 (T): HA 4.124 4.124 4.416 -0.292 RESID 49 (T): H 9.712 9.712 8.342 1.370 RESID 50 (D): HA 4.261 4.261 4.377 -0.116 RESID 50 (D): H 8.682 8.682 8.816 -0.134 RESID 51 (A): HA 4.182 4.182 4.065 0.117 RESID 51 (A): H 7.802 7.802 8.301 -0.499 RESID 52 (N): HA 4.687 4.687 4.640 0.047 RESID 52 (N): H 8.422 8.422 7.732 0.690 RESID 53 (I): HA 3.680 3.680 3.670 0.010 RESID 53 (I): H 7.686 7.686 7.669 0.017 RESID 54 (K): HA 3.929 3.929 4.079 -0.150 RESID 54 (K): H 9.101 9.101 8.245 0.856 RESID 55 (K): HA 4.036 4.036 4.401 -0.365 RESID 55 (K): H 7.355 7.355 7.817 -0.462 RESID 56 (N): HA 4.325 4.325 4.714 -0.389 RESID 56 (N): H 7.506 7.506 8.509 -1.003 RESID 57 (V): HA 4.191 4.191 4.224 -0.033 RESID 57 (V): H 7.341 7.341 8.341 -1.000 RESID 58 (L): HA 3.798 3.798 4.071 -0.273 RESID 58 (L): H 8.220 8.220 8.171 0.049 RESID 59 (W): HA 5.115 5.115 4.486 0.629 RESID 59 (W): H 7.973 7.973 8.928 -0.955 RESID 60 (D): HA 4.737 4.737 4.859 -0.122 RESID 60 (D): H 10.093 10.093 8.278 1.815 RESID 61 (E): HA 3.338 3.338 3.906 -0.568 RESID 61 (E): H 10.090 10.090 8.784 1.306 RESID 62 (N): HA 4.456 4.456 4.577 -0.121 RESID 62 (N): H 8.211 8.211 8.548 -0.337 RESID 63 (N): HA 4.550 4.550 4.495 0.055 RESID 63 (N): H 9.331 9.331 8.392 0.939 RESID 64 (M): HA 4.321 4.321 4.236 0.085 RESID 64 (M): H 8.702 8.702 8.769 -0.067 RESID 65 (S): HA 3.445 3.445 4.192 -0.747 RESID 65 (S): H 7.442 7.442 7.941 -0.499 RESID 66 (E): HA 3.857 3.857 4.161 -0.304 RESID 66 (E): H 7.574 7.574 7.782 -0.208 RESID 67 (H): HA 4.279 4.279 4.284 -0.005 RESID 67 (H): H 8.297 8.297 7.904 0.393 RESID 68 (L): HA 3.356 3.356 4.065 -0.709 RESID 68 (L): H 8.060 8.060 8.464 -0.404 RESID 69 (T): HA 3.792 3.792 4.422 -0.630 RESID 69 (T): H 7.327 7.327 7.389 -0.062 RESID 70 (N): HA 5.027 5.027 4.484 0.543 RESID 70 (N): H 6.715 6.715 8.984 -2.269 RESID 71 (P): HA 5.961 5.961 4.222 1.739 RESID 72 (A): HA 5.125 5.125 4.087 1.038 RESID 72 (A): H 9.052 9.052 8.527 0.525 RESID 73 (K): HA 4.569 4.569 4.053 0.516 RESID 73 (K): H 7.914 7.914 7.899 0.015 RESID 74 (Y): HA 5.027 5.027 4.277 0.750 RESID 74 (Y): H 8.520 8.520 7.423 1.097 RESID 75 (I): HA 4.661 4.661 4.822 -0.161 RESID 75 (I): H 9.542 9.542 7.750 1.792 RESID 76 (P): HA 5.127 5.127 4.423 0.704 RESID 77 (G): H 9.573 9.573 8.620 0.953 RESID 78 (T): HA 5.058 5.058 4.438 0.620 RESID 78 (T): H 9.274 9.274 7.437 1.837 RESID 79 (K): H 8.060 8.060 8.340 -0.280 RESID 80 (M): H 8.670 8.670 7.791 0.879 RESID 81 (A): H 8.060 8.060 8.481 -0.421 RESID 82 (F): HA 4.562 4.562 4.653 -0.091 RESID 82 (F): H 8.446 8.446 8.297 0.149 RESID 83 (G): H 7.142 7.142 7.801 -0.659 RESID 84 (G): H 8.211 8.211 8.236 -0.025 RESID 85 (L): HA 4.255 4.255 4.410 -0.155 RESID 85 (L): H 8.160 8.160 8.501 -0.341 RESID 86 (K): HA 3.955 3.955 4.055 -0.100 RESID 86 (K): H 8.440 8.440 8.575 -0.135 RESID 87 (K): HA 4.370 4.370 4.334 0.036 RESID 87 (K): H 8.800 8.800 7.953 0.847 RESID 88 (E): HA 3.426 3.426 4.007 -0.581 RESID 88 (E): H 8.971 8.971 9.103 -0.132 RESID 89 (K): HA 3.817 3.817 4.119 -0.302 RESID 89 (K): H 8.679 8.679 8.319 0.360 RESID 90 (D): HA 4.041 4.041 4.419 -0.378 RESID 90 (D): H 6.295 6.295 8.437 -2.142 RESID 91 (R): HA 3.281 3.281 4.008 -0.727 RESID 91 (R): H 7.285 7.285 7.686 -0.401 RESID 92 (N): HA 3.805 3.805 4.658 -0.853 RESID 92 (N): H 8.541 8.541 8.147 0.394 RESID 93 (D): HA 3.993 3.993 4.582 -0.589 RESID 93 (D): H 8.518 8.518 7.464 1.054 RESID 94 (L): HA 3.778 3.778 4.241 -0.463 RESID 94 (L): H 8.167 8.167 7.582 0.585 RESID 95 (I): HA 2.969 2.969 3.754 -0.785 RESID 95 (I): H 8.718 8.718 7.728 0.990 RESID 96 (T): HA 3.661 3.661 3.864 -0.203 RESID 96 (T): H 7.955 7.955 8.006 -0.051 RESID 97 (Y): HA 3.992 3.992 4.050 -0.058 RESID 97 (Y): H 7.619 7.619 8.037 -0.418 RESID 98 (L): HA 3.231 3.231 3.634 -0.403 RESID 98 (L): H 8.933 8.933 7.705 1.228 RESID 99 (K): HA 3.492 3.492 3.138 0.354 RESID 99 (K): H 8.454 8.454 8.080 0.374 RESID 100 (K): HA 4.094 4.094 3.876 0.218 RESID 100 (K): H 6.501 6.501 7.724 -1.223 RESID 101 (A): HA 3.955 3.955 3.974 -0.019 RESID 101 (A): H 8.296 8.296 7.300 0.996 RESID 102 (T): H 7.330 7.330 7.399 -0.069 N HA C CA CB H RESID -2 (K): ----- -0.366 ----- ----- ----- -1.251 RESID 2 (S): ----- ----- ----- ----- ----- 1.166 RESID 3 (A): ----- -0.341 ----- ----- ----- 0.690 RESID 4 (K): ----- 0.362 ----- ----- ----- -0.234 RESID 5 (K): ----- -0.055 ----- ----- ----- -0.434 RESID 6 (G): ----- ----- ----- ----- ----- 0.841 RESID 7 (A): ----- -1.094 ----- ----- ----- -0.274 RESID 8 (T): ----- -0.114 ----- ----- ----- -0.544 RESID 9 (L): ----- -0.230 ----- ----- ----- 0.193 RESID 10 (F): ----- -0.505 ----- ----- ----- 0.435 RESID 11 (K): ----- 0.180 ----- ----- ----- 0.203 RESID 12 (T): ----- -0.096 ----- ----- ----- -0.125 RESID 13 (R): ----- -0.037 ----- ----- ----- 0.560 RESID 14 (C): ----- -3.540 ----- ----- ----- 0.119 RESID 15 (L): ----- 1.818 ----- ----- ----- 0.186 RESID 16 (Q): ----- 0.674 ----- ----- ----- 1.640 RESID 17 (C): ----- 1.796 ----- ----- ----- 2.256 RESID 18 (H): ----- 3.958 ----- ----- ----- 2.778 RESID 19 (T): ----- 1.872 ----- ----- ----- 1.347 RESID 20 (V): ----- 1.110 ----- ----- ----- 0.678 RESID 21 (E): ----- 0.131 ----- ----- ----- 2.019 RESID 22 (K): ----- -0.321 ----- ----- ----- 0.720 RESID 23 (G): ----- ----- ----- ----- ----- 1.421 RESID 24 (G): ----- ----- ----- ----- ----- 0.429 RESID 25 (P): ----- 0.236 ----- ----- ----- ----- RESID 26 (H): ----- 0.635 ----- ----- ----- 0.816 RESID 27 (K): ----- 0.142 ----- ----- ----- 0.389 RESID 28 (V): ----- -0.747 ----- ----- ----- -0.470 RESID 29 (G): ----- ----- ----- ----- ----- 0.502 RESID 30 (P): ----- -0.209 ----- ----- ----- ----- RESID 31 (N): ----- 1.091 ----- ----- ----- 3.616 RESID 32 (L): ----- -0.006 ----- ----- ----- 1.093 RESID 33 (H): ----- -0.467 ----- ----- ----- -0.565 RESID 34 (G): ----- ----- ----- ----- ----- 0.363 RESID 35 (I): ----- -0.294 ----- ----- ----- -0.705 RESID 36 (F): ----- -0.436 ----- ----- ----- 0.204 RESID 37 (G): ----- ----- ----- ----- ----- -0.277 RESID 38 (R): ----- 0.074 ----- ----- ----- 0.467 RESID 39 (H): ----- 0.095 ----- ----- ----- -0.649 RESID 40 (S): ----- 0.231 ----- ----- ----- 0.182 RESID 41 (G): ----- ----- ----- ----- ----- 0.669 RESID 42 (Q): ----- ----- ----- ----- ----- -0.350 RESID 43 (A): ----- -0.053 ----- ----- ----- -0.943 RESID 44 (E): ----- 0.016 ----- ----- ----- 0.233 RESID 46 (Y): ----- -0.518 ----- ----- ----- -0.177 RESID 47 (S): ----- 0.100 ----- ----- ----- ----- RESID 48 (Y): ----- -0.438 ----- ----- ----- -0.538 RESID 49 (T): ----- -0.292 ----- ----- ----- 1.370 RESID 50 (D): ----- -0.116 ----- ----- ----- -0.134 RESID 51 (A): ----- 0.117 ----- ----- ----- -0.499 RESID 52 (N): ----- 0.047 ----- ----- ----- 0.690 RESID 53 (I): ----- 0.010 ----- ----- ----- 0.017 RESID 54 (K): ----- -0.150 ----- ----- ----- 0.856 RESID 55 (K): ----- -0.365 ----- ----- ----- -0.462 RESID 56 (N): ----- -0.389 ----- ----- ----- -1.003 RESID 57 (V): ----- -0.033 ----- ----- ----- -1.000 RESID 58 (L): ----- -0.273 ----- ----- ----- 0.049 RESID 59 (W): ----- 0.629 ----- ----- ----- -0.955 RESID 60 (D): ----- -0.122 ----- ----- ----- 1.815 RESID 61 (E): ----- -0.568 ----- ----- ----- 1.306 RESID 62 (N): ----- -0.121 ----- ----- ----- -0.337 RESID 63 (N): ----- 0.055 ----- ----- ----- 0.939 RESID 64 (M): ----- 0.085 ----- ----- ----- -0.067 RESID 65 (S): ----- -0.747 ----- ----- ----- -0.499 RESID 66 (E): ----- -0.304 ----- ----- ----- -0.208 RESID 67 (H): ----- -0.005 ----- ----- ----- 0.393 RESID 68 (L): ----- -0.709 ----- ----- ----- -0.404 RESID 69 (T): ----- -0.630 ----- ----- ----- -0.062 RESID 70 (N): ----- 0.543 ----- ----- ----- -2.269 RESID 71 (P): ----- 1.739 ----- ----- ----- ----- RESID 72 (A): ----- 1.038 ----- ----- ----- 0.525 RESID 73 (K): ----- 0.516 ----- ----- ----- 0.015 RESID 74 (Y): ----- 0.750 ----- ----- ----- 1.097 RESID 75 (I): ----- -0.161 ----- ----- ----- 1.792 RESID 76 (P): ----- 0.704 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.953 RESID 78 (T): ----- 0.620 ----- ----- ----- 1.837 RESID 79 (K): ----- ----- ----- ----- ----- -0.280 RESID 80 (M): ----- ----- ----- ----- ----- 0.879 RESID 81 (A): ----- ----- ----- ----- ----- -0.421 RESID 82 (F): ----- -0.091 ----- ----- ----- 0.149 RESID 83 (G): ----- ----- ----- ----- ----- -0.659 RESID 84 (G): ----- ----- ----- ----- ----- -0.025 RESID 85 (L): ----- -0.155 ----- ----- ----- -0.341 RESID 86 (K): ----- -0.100 ----- ----- ----- -0.135 RESID 87 (K): ----- 0.036 ----- ----- ----- 0.847 RESID 88 (E): ----- -0.581 ----- ----- ----- -0.132 RESID 89 (K): ----- -0.302 ----- ----- ----- 0.360 RESID 90 (D): ----- -0.378 ----- ----- ----- -2.142 RESID 91 (R): ----- -0.727 ----- ----- ----- -0.401 RESID 92 (N): ----- -0.853 ----- ----- ----- 0.394 RESID 93 (D): ----- -0.589 ----- ----- ----- 1.054 RESID 94 (L): ----- -0.463 ----- ----- ----- 0.585 RESID 95 (I): ----- -0.785 ----- ----- ----- 0.990 RESID 96 (T): ----- -0.203 ----- ----- ----- -0.051 RESID 97 (Y): ----- -0.058 ----- ----- ----- -0.418 RESID 98 (L): ----- -0.403 ----- ----- ----- 1.228 RESID 99 (K): ----- 0.354 ----- ----- ----- 0.374 RESID 100 (K): ----- 0.218 ----- ----- ----- -1.223 RESID 101 (A): ----- -0.019 ----- ----- ----- 0.996 RESID 102 (T): ----- ----- ----- ----- ----- -0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.820 ppm Count: 86 Average Difference: -0.011 +/- 0.825 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.966 ppm Count: 97 Average Difference: -0.268 +/- 0.932 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.657 -0.398 RESID -3 (F): H 8.608 8.608 7.695 0.913 RESID -2 (K): HA 3.793 3.793 4.410 -0.617 RESID -2 (K): H 6.577 6.577 7.395 -0.818 RESID 2 (S): H 9.424 9.424 8.358 1.066 RESID 3 (A): HA 3.980 3.980 3.973 0.007 RESID 3 (A): H 9.092 9.092 7.923 1.169 RESID 4 (K): HA 4.273 4.273 3.839 0.434 RESID 4 (K): H 8.086 8.086 8.661 -0.575 RESID 5 (K): HA 4.050 4.050 4.048 0.002 RESID 5 (K): H 7.755 7.755 8.340 -0.585 RESID 6 (G): H 8.694 8.694 7.847 0.847 RESID 7 (A): HA 2.346 2.346 3.207 -0.861 RESID 7 (A): H 7.999 7.999 7.264 0.735 RESID 8 (T): HA 3.898 3.898 4.007 -0.109 RESID 8 (T): H 7.203 7.203 7.599 -0.396 RESID 9 (L): HA 3.844 3.844 4.082 -0.238 RESID 9 (L): H 7.846 7.846 8.038 -0.192 RESID 10 (F): HA 3.503 3.503 4.081 -0.578 RESID 10 (F): H 8.651 8.651 8.072 0.579 RESID 11 (K): HA 4.223 4.223 3.984 0.239 RESID 11 (K): H 8.365 8.365 7.707 0.657 RESID 12 (T): HA 4.361 4.361 4.155 0.206 RESID 12 (T): H 7.959 7.959 8.187 -0.228 RESID 13 (R): HA 4.586 4.586 4.572 0.014 RESID 13 (R): H 8.338 8.338 7.910 0.428 RESID 14 (C): HA 0.914 0.914 4.408 -3.494 RESID 14 (C): H 8.047 8.047 8.316 -0.269 RESID 15 (L): HA 6.118 6.118 4.359 1.759 RESID 15 (L): H 8.070 8.070 7.632 0.438 RESID 16 (Q): HA 4.658 4.658 3.978 0.680 RESID 16 (Q): H 10.022 10.022 8.381 1.641 RESID 17 (C): HA 6.188 6.188 4.456 1.732 RESID 17 (C): H 9.730 9.730 7.460 2.270 RESID 18 (H): HA 8.844 8.844 4.908 3.936 RESID 18 (H): H 11.098 11.098 8.652 2.446 RESID 19 (T): HA 6.298 6.298 4.411 1.887 RESID 19 (T): H 10.180 10.180 8.889 1.291 RESID 20 (V): HA 5.004 5.004 3.976 1.028 RESID 20 (V): H 8.927 8.927 8.337 0.590 RESID 21 (E): HA 4.619 4.619 4.430 0.189 RESID 21 (E): H 9.460 9.460 7.403 2.057 RESID 22 (K): HA 3.626 3.626 4.027 -0.401 RESID 22 (K): H 9.064 9.064 8.273 0.791 RESID 23 (G): H 9.543 9.543 8.309 1.234 RESID 24 (G): H 8.296 8.296 7.738 0.558 RESID 25 (P): HA 4.497 4.497 4.286 0.211 RESID 26 (H): HA 5.275 5.275 4.762 0.513 RESID 26 (H): H 8.931 8.931 8.289 0.642 RESID 27 (K): HA 4.670 4.670 4.491 0.179 RESID 27 (K): H 8.362 8.362 8.033 0.330 RESID 28 (V): HA 3.136 3.136 3.877 -0.741 RESID 28 (V): H 7.720 7.720 8.333 -0.613 RESID 29 (G): H 7.705 7.705 7.317 0.388 RESID 30 (P): HA 4.118 4.118 4.222 -0.104 RESID 31 (N): HA 5.917 5.917 4.859 1.058 RESID 31 (N): H 11.993 11.993 8.492 3.501 RESID 32 (L): HA 4.460 4.460 4.497 -0.037 RESID 32 (L): H 9.445 9.445 8.320 1.125 RESID 33 (H): HA 4.106 4.106 4.611 -0.505 RESID 33 (H): H 8.051 8.051 8.732 -0.681 RESID 34 (G): H 9.066 9.066 8.589 0.477 RESID 35 (I): HA 3.561 3.561 3.810 -0.249 RESID 35 (I): H 7.068 7.068 7.800 -0.732 RESID 36 (F): HA 3.912 3.912 4.341 -0.429 RESID 36 (F): H 7.901 7.901 7.636 0.265 RESID 37 (G): H 8.766 8.766 9.199 -0.433 RESID 38 (R): HA 4.615 4.615 4.658 -0.043 RESID 38 (R): H 7.962 7.962 7.560 0.402 RESID 39 (H): HA 5.062 5.062 5.014 0.048 RESID 39 (H): H 8.064 8.064 8.801 -0.737 RESID 40 (S): HA 4.601 4.601 4.335 0.266 RESID 40 (S): H 8.588 8.588 8.372 0.216 RESID 41 (G): H 8.930 8.930 8.303 0.627 RESID 42 (Q): H 7.865 7.865 8.097 -0.232 RESID 43 (A): HA 4.336 4.336 4.203 0.133 RESID 43 (A): H 8.062 8.062 7.991 0.071 RESID 44 (E): HA 4.175 4.175 4.038 0.137 RESID 44 (E): H 8.924 8.924 8.569 0.355 RESID 46 (Y): HA 3.845 3.845 4.554 -0.709 RESID 46 (Y): H 7.033 7.033 7.569 -0.536 RESID 47 (S): HA 4.283 4.283 4.133 0.150 RESID 48 (Y): HA 4.242 4.242 4.682 -0.440 RESID 48 (Y): H 7.905 7.905 8.399 -0.494 RESID 49 (T): HA 4.124 4.124 4.436 -0.312 RESID 49 (T): H 9.712 9.712 8.588 1.124 RESID 50 (D): HA 4.261 4.261 4.275 -0.014 RESID 50 (D): H 8.682 8.682 9.009 -0.327 RESID 51 (A): HA 4.182 4.182 3.879 0.303 RESID 51 (A): H 7.802 7.802 8.593 -0.791 RESID 52 (N): HA 4.687 4.687 4.664 0.023 RESID 52 (N): H 8.422 8.422 8.302 0.120 RESID 53 (I): HA 3.680 3.680 3.742 -0.062 RESID 53 (I): H 7.686 7.686 7.824 -0.138 RESID 54 (K): HA 3.929 3.929 4.072 -0.143 RESID 54 (K): H 9.101 9.101 8.321 0.780 RESID 55 (K): HA 4.036 4.036 4.382 -0.346 RESID 55 (K): H 7.355 7.355 7.792 -0.437 RESID 56 (N): HA 4.325 4.325 4.740 -0.415 RESID 56 (N): H 7.506 7.506 8.539 -1.033 RESID 57 (V): HA 4.191 4.191 4.152 0.039 RESID 57 (V): H 7.341 7.341 8.341 -1.000 RESID 58 (L): HA 3.798 3.798 4.189 -0.391 RESID 58 (L): H 8.220 8.220 8.211 0.009 RESID 59 (W): HA 5.115 5.115 4.606 0.509 RESID 59 (W): H 7.973 7.973 8.688 -0.715 RESID 60 (D): HA 4.737 4.737 4.890 -0.153 RESID 60 (D): H 10.093 10.093 8.316 1.777 RESID 61 (E): HA 3.338 3.338 4.098 -0.760 RESID 61 (E): H 10.090 10.090 8.784 1.306 RESID 62 (N): HA 4.456 4.456 4.597 -0.141 RESID 62 (N): H 8.211 8.211 8.401 -0.190 RESID 63 (N): HA 4.550 4.550 4.530 0.020 RESID 63 (N): H 9.331 9.331 9.254 0.077 RESID 64 (M): HA 4.321 4.321 4.252 0.069 RESID 64 (M): H 8.702 8.702 8.385 0.317 RESID 65 (S): HA 3.445 3.445 4.260 -0.815 RESID 65 (S): H 7.442 7.442 7.755 -0.313 RESID 66 (E): HA 3.857 3.857 4.219 -0.362 RESID 66 (E): H 7.574 7.574 7.768 -0.194 RESID 67 (H): HA 4.279 4.279 3.968 0.311 RESID 67 (H): H 8.297 8.297 8.108 0.189 RESID 68 (L): HA 3.356 3.356 3.952 -0.596 RESID 68 (L): H 8.060 8.060 7.930 0.130 RESID 69 (T): HA 3.792 3.792 4.118 -0.326 RESID 69 (T): H 7.327 7.327 7.759 -0.432 RESID 70 (N): HA 5.027 5.027 4.983 0.044 RESID 70 (N): H 6.715 6.715 7.615 -0.900 RESID 71 (P): HA 5.961 5.961 3.890 2.071 RESID 72 (A): HA 5.125 5.125 4.048 1.077 RESID 72 (A): H 9.052 9.052 8.555 0.497 RESID 73 (K): HA 4.569 4.569 4.054 0.515 RESID 73 (K): H 7.914 7.914 7.938 -0.024 RESID 74 (Y): HA 5.027 5.027 4.248 0.779 RESID 74 (Y): H 8.520 8.520 7.635 0.885 RESID 75 (I): HA 4.661 4.661 4.769 -0.108 RESID 75 (I): H 9.542 9.542 7.954 1.588 RESID 76 (P): HA 5.127 5.127 4.407 0.720 RESID 77 (G): H 9.573 9.573 8.565 1.008 RESID 78 (T): HA 5.058 5.058 4.538 0.520 RESID 78 (T): H 9.274 9.274 7.621 1.653 RESID 79 (K): H 8.060 8.060 8.811 -0.751 RESID 80 (M): H 8.670 8.670 7.542 1.128 RESID 81 (A): H 8.060 8.060 8.651 -0.591 RESID 82 (F): HA 4.562 4.562 4.641 -0.079 RESID 82 (F): H 8.446 8.446 8.256 0.190 RESID 83 (G): H 7.142 7.142 7.743 -0.601 RESID 84 (G): H 8.211 8.211 8.091 0.120 RESID 85 (L): HA 4.255 4.255 4.547 -0.292 RESID 85 (L): H 8.160 8.160 7.923 0.237 RESID 86 (K): HA 3.955 3.955 4.305 -0.350 RESID 86 (K): H 8.440 8.440 8.670 -0.230 RESID 87 (K): HA 4.370 4.370 4.446 -0.076 RESID 87 (K): H 8.800 8.800 7.923 0.877 RESID 88 (E): HA 3.426 3.426 4.060 -0.634 RESID 88 (E): H 8.971 8.971 9.107 -0.136 RESID 89 (K): HA 3.817 3.817 4.014 -0.197 RESID 89 (K): H 8.679 8.679 8.275 0.404 RESID 90 (D): HA 4.041 4.041 4.453 -0.412 RESID 90 (D): H 6.295 6.295 8.458 -2.163 RESID 91 (R): HA 3.281 3.281 4.018 -0.737 RESID 91 (R): H 7.285 7.285 7.655 -0.370 RESID 92 (N): HA 3.805 3.805 4.583 -0.778 RESID 92 (N): H 8.541 8.541 8.086 0.455 RESID 93 (D): HA 3.993 3.993 4.416 -0.423 RESID 93 (D): H 8.518 8.518 7.708 0.810 RESID 94 (L): HA 3.778 3.778 4.204 -0.426 RESID 94 (L): H 8.167 8.167 7.794 0.373 RESID 95 (I): HA 2.969 2.969 3.824 -0.855 RESID 95 (I): H 8.718 8.718 7.682 1.036 RESID 96 (T): HA 3.661 3.661 4.025 -0.364 RESID 96 (T): H 7.955 7.955 8.154 -0.199 RESID 97 (Y): HA 3.992 3.992 4.099 -0.107 RESID 97 (Y): H 7.619 7.619 7.989 -0.370 RESID 98 (L): HA 3.231 3.231 3.711 -0.480 RESID 98 (L): H 8.933 8.933 7.713 1.220 RESID 99 (K): HA 3.492 3.492 2.908 0.584 RESID 99 (K): H 8.454 8.454 8.293 0.161 RESID 100 (K): HA 4.094 4.094 3.871 0.223 RESID 100 (K): H 6.501 6.501 7.693 -1.192 RESID 101 (A): HA 3.955 3.955 3.963 -0.008 RESID 101 (A): H 8.296 8.296 7.353 0.943 RESID 102 (T): H 7.330 7.330 7.572 -0.242 N HA C CA CB H RESID -2 (K): ----- -0.617 ----- ----- ----- -0.818 RESID 2 (S): ----- ----- ----- ----- ----- 1.066 RESID 3 (A): ----- 0.007 ----- ----- ----- 1.169 RESID 4 (K): ----- 0.434 ----- ----- ----- -0.575 RESID 5 (K): ----- 0.002 ----- ----- ----- -0.585 RESID 6 (G): ----- ----- ----- ----- ----- 0.847 RESID 7 (A): ----- -0.861 ----- ----- ----- 0.735 RESID 8 (T): ----- -0.109 ----- ----- ----- -0.396 RESID 9 (L): ----- -0.238 ----- ----- ----- -0.192 RESID 10 (F): ----- -0.578 ----- ----- ----- 0.579 RESID 11 (K): ----- 0.239 ----- ----- ----- 0.657 RESID 12 (T): ----- 0.206 ----- ----- ----- -0.228 RESID 13 (R): ----- 0.014 ----- ----- ----- 0.428 RESID 14 (C): ----- -3.494 ----- ----- ----- -0.269 RESID 15 (L): ----- 1.759 ----- ----- ----- 0.438 RESID 16 (Q): ----- 0.680 ----- ----- ----- 1.641 RESID 17 (C): ----- 1.732 ----- ----- ----- 2.270 RESID 18 (H): ----- 3.936 ----- ----- ----- 2.446 RESID 19 (T): ----- 1.887 ----- ----- ----- 1.291 RESID 20 (V): ----- 1.028 ----- ----- ----- 0.590 RESID 21 (E): ----- 0.189 ----- ----- ----- 2.057 RESID 22 (K): ----- -0.401 ----- ----- ----- 0.791 RESID 23 (G): ----- ----- ----- ----- ----- 1.234 RESID 24 (G): ----- ----- ----- ----- ----- 0.558 RESID 25 (P): ----- 0.211 ----- ----- ----- ----- RESID 26 (H): ----- 0.513 ----- ----- ----- 0.642 RESID 27 (K): ----- 0.179 ----- ----- ----- 0.330 RESID 28 (V): ----- -0.741 ----- ----- ----- -0.613 RESID 29 (G): ----- ----- ----- ----- ----- 0.388 RESID 30 (P): ----- -0.104 ----- ----- ----- ----- RESID 31 (N): ----- 1.058 ----- ----- ----- 3.501 RESID 32 (L): ----- -0.037 ----- ----- ----- 1.125 RESID 33 (H): ----- -0.505 ----- ----- ----- -0.681 RESID 34 (G): ----- ----- ----- ----- ----- 0.477 RESID 35 (I): ----- -0.249 ----- ----- ----- -0.732 RESID 36 (F): ----- -0.429 ----- ----- ----- 0.265 RESID 37 (G): ----- ----- ----- ----- ----- -0.433 RESID 38 (R): ----- -0.043 ----- ----- ----- 0.402 RESID 39 (H): ----- 0.048 ----- ----- ----- -0.737 RESID 40 (S): ----- 0.266 ----- ----- ----- 0.216 RESID 41 (G): ----- ----- ----- ----- ----- 0.627 RESID 42 (Q): ----- ----- ----- ----- ----- -0.232 RESID 43 (A): ----- 0.133 ----- ----- ----- 0.071 RESID 44 (E): ----- 0.137 ----- ----- ----- 0.355 RESID 46 (Y): ----- -0.709 ----- ----- ----- -0.536 RESID 47 (S): ----- 0.150 ----- ----- ----- ----- RESID 48 (Y): ----- -0.440 ----- ----- ----- -0.494 RESID 49 (T): ----- -0.312 ----- ----- ----- 1.124 RESID 50 (D): ----- -0.014 ----- ----- ----- -0.327 RESID 51 (A): ----- 0.303 ----- ----- ----- -0.791 RESID 52 (N): ----- 0.023 ----- ----- ----- 0.120 RESID 53 (I): ----- -0.062 ----- ----- ----- -0.138 RESID 54 (K): ----- -0.143 ----- ----- ----- 0.780 RESID 55 (K): ----- -0.346 ----- ----- ----- -0.437 RESID 56 (N): ----- -0.415 ----- ----- ----- -1.033 RESID 57 (V): ----- 0.039 ----- ----- ----- -1.000 RESID 58 (L): ----- -0.391 ----- ----- ----- 0.009 RESID 59 (W): ----- 0.509 ----- ----- ----- -0.715 RESID 60 (D): ----- -0.153 ----- ----- ----- 1.777 RESID 61 (E): ----- -0.760 ----- ----- ----- 1.306 RESID 62 (N): ----- -0.141 ----- ----- ----- -0.190 RESID 63 (N): ----- 0.020 ----- ----- ----- 0.077 RESID 64 (M): ----- 0.069 ----- ----- ----- 0.317 RESID 65 (S): ----- -0.815 ----- ----- ----- -0.313 RESID 66 (E): ----- -0.362 ----- ----- ----- -0.194 RESID 67 (H): ----- 0.311 ----- ----- ----- 0.189 RESID 68 (L): ----- -0.596 ----- ----- ----- 0.130 RESID 69 (T): ----- -0.326 ----- ----- ----- -0.432 RESID 70 (N): ----- 0.044 ----- ----- ----- -0.900 RESID 71 (P): ----- 2.071 ----- ----- ----- ----- RESID 72 (A): ----- 1.077 ----- ----- ----- 0.497 RESID 73 (K): ----- 0.515 ----- ----- ----- -0.024 RESID 74 (Y): ----- 0.779 ----- ----- ----- 0.885 RESID 75 (I): ----- -0.108 ----- ----- ----- 1.588 RESID 76 (P): ----- 0.720 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 1.008 RESID 78 (T): ----- 0.520 ----- ----- ----- 1.653 RESID 79 (K): ----- ----- ----- ----- ----- -0.751 RESID 80 (M): ----- ----- ----- ----- ----- 1.128 RESID 81 (A): ----- ----- ----- ----- ----- -0.591 RESID 82 (F): ----- -0.079 ----- ----- ----- 0.190 RESID 83 (G): ----- ----- ----- ----- ----- -0.601 RESID 84 (G): ----- ----- ----- ----- ----- 0.120 RESID 85 (L): ----- -0.292 ----- ----- ----- 0.237 RESID 86 (K): ----- -0.350 ----- ----- ----- -0.230 RESID 87 (K): ----- -0.076 ----- ----- ----- 0.877 RESID 88 (E): ----- -0.634 ----- ----- ----- -0.136 RESID 89 (K): ----- -0.197 ----- ----- ----- 0.404 RESID 90 (D): ----- -0.412 ----- ----- ----- -2.163 RESID 91 (R): ----- -0.737 ----- ----- ----- -0.370 RESID 92 (N): ----- -0.778 ----- ----- ----- 0.455 RESID 93 (D): ----- -0.423 ----- ----- ----- 0.810 RESID 94 (L): ----- -0.426 ----- ----- ----- 0.373 RESID 95 (I): ----- -0.855 ----- ----- ----- 1.036 RESID 96 (T): ----- -0.364 ----- ----- ----- -0.199 RESID 97 (Y): ----- -0.107 ----- ----- ----- -0.370 RESID 98 (L): ----- -0.480 ----- ----- ----- 1.220 RESID 99 (K): ----- 0.584 ----- ----- ----- 0.161 RESID 100 (K): ----- 0.223 ----- ----- ----- -1.192 RESID 101 (A): ----- -0.008 ----- ----- ----- 0.943 RESID 102 (T): ----- ----- ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.823 ppm Count: 86 Average Difference: -0.017 +/- 0.828 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.916 ppm Count: 97 Average Difference: -0.275 +/- 0.878 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.629 -0.370 RESID -3 (F): H 8.608 8.608 8.554 0.054 RESID -2 (K): HA 3.793 3.793 4.369 -0.576 RESID -2 (K): H 6.577 6.577 7.905 -1.328 RESID 2 (S): H 9.424 9.424 8.729 0.695 RESID 3 (A): HA 3.980 3.980 4.396 -0.416 RESID 3 (A): H 9.092 9.092 9.086 0.006 RESID 4 (K): HA 4.273 4.273 3.969 0.304 RESID 4 (K): H 8.086 8.086 7.851 0.235 RESID 5 (K): HA 4.050 4.050 4.123 -0.073 RESID 5 (K): H 7.755 7.755 7.616 0.139 RESID 6 (G): H 8.694 8.694 7.770 0.924 RESID 7 (A): HA 2.346 2.346 2.923 -0.577 RESID 7 (A): H 7.999 7.999 8.530 -0.531 RESID 8 (T): HA 3.898 3.898 4.011 -0.113 RESID 8 (T): H 7.203 7.203 7.535 -0.332 RESID 9 (L): HA 3.844 3.844 4.158 -0.314 RESID 9 (L): H 7.846 7.846 7.684 0.162 RESID 10 (F): HA 3.503 3.503 4.074 -0.571 RESID 10 (F): H 8.651 8.651 8.581 0.070 RESID 11 (K): HA 4.223 4.223 3.980 0.243 RESID 11 (K): H 8.365 8.365 7.895 0.470 RESID 12 (T): HA 4.361 4.361 4.178 0.183 RESID 12 (T): H 7.959 7.959 8.375 -0.416 RESID 13 (R): HA 4.586 4.586 4.614 -0.028 RESID 13 (R): H 8.338 8.338 7.808 0.530 RESID 14 (C): HA 0.914 0.914 4.349 -3.435 RESID 14 (C): H 8.047 8.047 8.176 -0.129 RESID 15 (L): HA 6.118 6.118 4.356 1.762 RESID 15 (L): H 8.070 8.070 7.809 0.261 RESID 16 (Q): HA 4.658 4.658 3.995 0.663 RESID 16 (Q): H 10.022 10.022 8.420 1.602 RESID 17 (C): HA 6.188 6.188 4.489 1.699 RESID 17 (C): H 9.730 9.730 7.419 2.311 RESID 18 (H): HA 8.844 8.844 4.896 3.948 RESID 18 (H): H 11.098 11.098 8.696 2.402 RESID 19 (T): HA 6.298 6.298 4.294 2.004 RESID 19 (T): H 10.180 10.180 8.851 1.329 RESID 20 (V): HA 5.004 5.004 4.019 0.985 RESID 20 (V): H 8.927 8.927 8.145 0.782 RESID 21 (E): HA 4.619 4.619 4.450 0.169 RESID 21 (E): H 9.460 9.460 7.324 2.136 RESID 22 (K): HA 3.626 3.626 3.949 -0.323 RESID 22 (K): H 9.064 9.064 8.445 0.619 RESID 23 (G): H 9.543 9.543 8.039 1.504 RESID 24 (G): H 8.296 8.296 7.907 0.389 RESID 25 (P): HA 4.497 4.497 4.384 0.113 RESID 26 (H): HA 5.275 5.275 4.742 0.533 RESID 26 (H): H 8.931 8.931 8.386 0.545 RESID 27 (K): HA 4.670 4.670 4.457 0.213 RESID 27 (K): H 8.362 8.362 8.032 0.330 RESID 28 (V): HA 3.136 3.136 3.767 -0.631 RESID 28 (V): H 7.720 7.720 8.075 -0.354 RESID 29 (G): H 7.705 7.705 7.273 0.432 RESID 30 (P): HA 4.118 4.118 4.405 -0.287 RESID 31 (N): HA 5.917 5.917 4.747 1.170 RESID 31 (N): H 11.993 11.993 8.315 3.678 RESID 32 (L): HA 4.460 4.460 4.511 -0.051 RESID 32 (L): H 9.445 9.445 8.228 1.217 RESID 33 (H): HA 4.106 4.106 4.649 -0.543 RESID 33 (H): H 8.051 8.051 8.717 -0.666 RESID 34 (G): H 9.066 9.066 8.569 0.497 RESID 35 (I): HA 3.561 3.561 3.776 -0.215 RESID 35 (I): H 7.068 7.068 8.022 -0.954 RESID 36 (F): HA 3.912 3.912 4.365 -0.453 RESID 36 (F): H 7.901 7.901 7.705 0.196 RESID 37 (G): H 8.766 8.766 9.183 -0.417 RESID 38 (R): HA 4.615 4.615 4.694 -0.079 RESID 38 (R): H 7.962 7.962 7.553 0.409 RESID 39 (H): HA 5.062 5.062 4.970 0.092 RESID 39 (H): H 8.064 8.064 8.730 -0.666 RESID 40 (S): HA 4.601 4.601 4.215 0.386 RESID 40 (S): H 8.588 8.588 8.401 0.187 RESID 41 (G): H 8.930 8.930 8.117 0.813 RESID 42 (Q): H 7.865 7.865 7.659 0.206 RESID 43 (A): HA 4.336 4.336 4.217 0.119 RESID 43 (A): H 8.062 8.062 8.535 -0.473 RESID 44 (E): HA 4.175 4.175 4.085 0.090 RESID 44 (E): H 8.924 8.924 9.044 -0.120 RESID 46 (Y): HA 3.845 3.845 4.346 -0.501 RESID 46 (Y): H 7.033 7.033 7.363 -0.330 RESID 47 (S): HA 4.283 4.283 4.181 0.102 RESID 48 (Y): HA 4.242 4.242 4.776 -0.534 RESID 48 (Y): H 7.905 7.905 8.313 -0.408 RESID 49 (T): HA 4.124 4.124 4.423 -0.298 RESID 49 (T): H 9.712 9.712 8.474 1.238 RESID 50 (D): HA 4.261 4.261 4.293 -0.032 RESID 50 (D): H 8.682 8.682 9.025 -0.343 RESID 51 (A): HA 4.182 4.182 3.938 0.244 RESID 51 (A): H 7.802 7.802 8.287 -0.485 RESID 52 (N): HA 4.687 4.687 4.576 0.111 RESID 52 (N): H 8.422 8.422 7.863 0.559 RESID 53 (I): HA 3.680 3.680 3.660 0.020 RESID 53 (I): H 7.686 7.686 7.898 -0.212 RESID 54 (K): HA 3.929 3.929 4.072 -0.143 RESID 54 (K): H 9.101 9.101 8.209 0.892 RESID 55 (K): HA 4.036 4.036 4.355 -0.319 RESID 55 (K): H 7.355 7.355 7.769 -0.414 RESID 56 (N): HA 4.325 4.325 4.705 -0.380 RESID 56 (N): H 7.506 7.506 8.520 -1.014 RESID 57 (V): HA 4.191 4.191 4.204 -0.013 RESID 57 (V): H 7.341 7.341 8.363 -1.022 RESID 58 (L): HA 3.798 3.798 4.211 -0.413 RESID 58 (L): H 8.220 8.220 8.193 0.027 RESID 59 (W): HA 5.115 5.115 4.624 0.491 RESID 59 (W): H 7.973 7.973 8.684 -0.711 RESID 60 (D): HA 4.737 4.737 4.921 -0.184 RESID 60 (D): H 10.093 10.093 8.294 1.799 RESID 61 (E): HA 3.338 3.338 4.177 -0.839 RESID 61 (E): H 10.090 10.090 8.807 1.283 RESID 62 (N): HA 4.456 4.456 4.577 -0.121 RESID 62 (N): H 8.211 8.211 8.492 -0.281 RESID 63 (N): HA 4.550 4.550 4.434 0.116 RESID 63 (N): H 9.331 9.331 8.379 0.952 RESID 64 (M): HA 4.321 4.321 4.315 0.006 RESID 64 (M): H 8.702 8.702 8.955 -0.253 RESID 65 (S): HA 3.445 3.445 4.230 -0.785 RESID 65 (S): H 7.442 7.442 7.878 -0.436 RESID 66 (E): HA 3.857 3.857 4.026 -0.169 RESID 66 (E): H 7.574 7.574 7.537 0.037 RESID 67 (H): HA 4.279 4.279 3.589 0.690 RESID 67 (H): H 8.297 8.297 7.684 0.613 RESID 68 (L): HA 3.356 3.356 4.014 -0.658 RESID 68 (L): H 8.060 8.060 7.688 0.372 RESID 69 (T): HA 3.792 3.792 4.088 -0.296 RESID 69 (T): H 7.327 7.327 7.927 -0.600 RESID 70 (N): HA 5.027 5.027 5.203 -0.176 RESID 70 (N): H 6.715 6.715 7.699 -0.984 RESID 71 (P): HA 5.961 5.961 4.255 1.706 RESID 72 (A): HA 5.125 5.125 4.154 0.971 RESID 72 (A): H 9.052 9.052 8.204 0.848 RESID 73 (K): HA 4.569 4.569 4.067 0.502 RESID 73 (K): H 7.914 7.914 7.968 -0.054 RESID 74 (Y): HA 5.027 5.027 4.248 0.779 RESID 74 (Y): H 8.520 8.520 7.690 0.830 RESID 75 (I): HA 4.661 4.661 4.486 0.175 RESID 75 (I): H 9.542 9.542 7.628 1.914 RESID 76 (P): HA 5.127 5.127 4.779 0.348 RESID 77 (G): H 9.573 9.573 8.636 0.937 RESID 78 (T): HA 5.058 5.058 4.687 0.371 RESID 78 (T): H 9.274 9.274 7.896 1.378 RESID 79 (K): H 8.060 8.060 8.486 -0.426 RESID 80 (M): H 8.670 8.670 7.915 0.755 RESID 81 (A): H 8.060 8.060 8.571 -0.511 RESID 82 (F): HA 4.562 4.562 4.654 -0.092 RESID 82 (F): H 8.446 8.446 7.816 0.630 RESID 83 (G): H 7.142 7.142 7.962 -0.820 RESID 84 (G): H 8.211 8.211 8.060 0.151 RESID 85 (L): HA 4.255 4.255 4.496 -0.241 RESID 85 (L): H 8.160 8.160 7.940 0.220 RESID 86 (K): HA 3.955 3.955 4.043 -0.088 RESID 86 (K): H 8.440 8.440 8.631 -0.191 RESID 87 (K): HA 4.370 4.370 4.400 -0.030 RESID 87 (K): H 8.800 8.800 7.961 0.839 RESID 88 (E): HA 3.426 3.426 4.029 -0.603 RESID 88 (E): H 8.971 8.971 9.059 -0.088 RESID 89 (K): HA 3.817 3.817 4.010 -0.193 RESID 89 (K): H 8.679 8.679 8.307 0.372 RESID 90 (D): HA 4.041 4.041 4.456 -0.415 RESID 90 (D): H 6.295 6.295 8.403 -2.108 RESID 91 (R): HA 3.281 3.281 3.999 -0.718 RESID 91 (R): H 7.285 7.285 7.560 -0.275 RESID 92 (N): HA 3.805 3.805 4.386 -0.581 RESID 92 (N): H 8.541 8.541 8.395 0.146 RESID 93 (D): HA 3.993 3.993 4.493 -0.500 RESID 93 (D): H 8.518 8.518 7.587 0.931 RESID 94 (L): HA 3.778 3.778 4.149 -0.371 RESID 94 (L): H 8.167 8.167 7.645 0.522 RESID 95 (I): HA 2.969 2.969 3.793 -0.824 RESID 95 (I): H 8.718 8.718 7.685 1.033 RESID 96 (T): HA 3.661 3.661 3.843 -0.182 RESID 96 (T): H 7.955 7.955 8.073 -0.118 RESID 97 (Y): HA 3.992 3.992 4.260 -0.268 RESID 97 (Y): H 7.619 7.619 8.092 -0.473 RESID 98 (L): HA 3.231 3.231 3.864 -0.633 RESID 98 (L): H 8.933 8.933 7.656 1.277 RESID 99 (K): HA 3.492 3.492 3.193 0.299 RESID 99 (K): H 8.454 8.454 8.367 0.087 RESID 100 (K): HA 4.094 4.094 3.947 0.147 RESID 100 (K): H 6.501 6.501 7.810 -1.309 RESID 101 (A): HA 3.955 3.955 4.302 -0.347 RESID 101 (A): H 8.296 8.296 7.291 1.005 RESID 102 (T): H 7.330 7.330 8.240 -0.910 N HA C CA CB H RESID -2 (K): ----- -0.576 ----- ----- ----- -1.328 RESID 2 (S): ----- ----- ----- ----- ----- 0.695 RESID 3 (A): ----- -0.416 ----- ----- ----- 0.006 RESID 4 (K): ----- 0.304 ----- ----- ----- 0.235 RESID 5 (K): ----- -0.073 ----- ----- ----- 0.139 RESID 6 (G): ----- ----- ----- ----- ----- 0.924 RESID 7 (A): ----- -0.577 ----- ----- ----- -0.531 RESID 8 (T): ----- -0.113 ----- ----- ----- -0.332 RESID 9 (L): ----- -0.314 ----- ----- ----- 0.162 RESID 10 (F): ----- -0.571 ----- ----- ----- 0.070 RESID 11 (K): ----- 0.243 ----- ----- ----- 0.470 RESID 12 (T): ----- 0.183 ----- ----- ----- -0.416 RESID 13 (R): ----- -0.028 ----- ----- ----- 0.530 RESID 14 (C): ----- -3.435 ----- ----- ----- -0.129 RESID 15 (L): ----- 1.762 ----- ----- ----- 0.261 RESID 16 (Q): ----- 0.663 ----- ----- ----- 1.602 RESID 17 (C): ----- 1.699 ----- ----- ----- 2.311 RESID 18 (H): ----- 3.948 ----- ----- ----- 2.402 RESID 19 (T): ----- 2.004 ----- ----- ----- 1.329 RESID 20 (V): ----- 0.985 ----- ----- ----- 0.782 RESID 21 (E): ----- 0.169 ----- ----- ----- 2.136 RESID 22 (K): ----- -0.323 ----- ----- ----- 0.619 RESID 23 (G): ----- ----- ----- ----- ----- 1.504 RESID 24 (G): ----- ----- ----- ----- ----- 0.389 RESID 25 (P): ----- 0.113 ----- ----- ----- ----- RESID 26 (H): ----- 0.533 ----- ----- ----- 0.545 RESID 27 (K): ----- 0.213 ----- ----- ----- 0.330 RESID 28 (V): ----- -0.631 ----- ----- ----- -0.354 RESID 29 (G): ----- ----- ----- ----- ----- 0.432 RESID 30 (P): ----- -0.287 ----- ----- ----- ----- RESID 31 (N): ----- 1.170 ----- ----- ----- 3.678 RESID 32 (L): ----- -0.051 ----- ----- ----- 1.217 RESID 33 (H): ----- -0.543 ----- ----- ----- -0.666 RESID 34 (G): ----- ----- ----- ----- ----- 0.497 RESID 35 (I): ----- -0.215 ----- ----- ----- -0.954 RESID 36 (F): ----- -0.453 ----- ----- ----- 0.196 RESID 37 (G): ----- ----- ----- ----- ----- -0.417 RESID 38 (R): ----- -0.079 ----- ----- ----- 0.409 RESID 39 (H): ----- 0.092 ----- ----- ----- -0.666 RESID 40 (S): ----- 0.386 ----- ----- ----- 0.187 RESID 41 (G): ----- ----- ----- ----- ----- 0.813 RESID 42 (Q): ----- ----- ----- ----- ----- 0.206 RESID 43 (A): ----- 0.119 ----- ----- ----- -0.473 RESID 44 (E): ----- 0.090 ----- ----- ----- -0.120 RESID 46 (Y): ----- -0.501 ----- ----- ----- -0.330 RESID 47 (S): ----- 0.102 ----- ----- ----- ----- RESID 48 (Y): ----- -0.534 ----- ----- ----- -0.408 RESID 49 (T): ----- -0.298 ----- ----- ----- 1.238 RESID 50 (D): ----- -0.032 ----- ----- ----- -0.343 RESID 51 (A): ----- 0.244 ----- ----- ----- -0.485 RESID 52 (N): ----- 0.111 ----- ----- ----- 0.559 RESID 53 (I): ----- 0.020 ----- ----- ----- -0.212 RESID 54 (K): ----- -0.143 ----- ----- ----- 0.892 RESID 55 (K): ----- -0.319 ----- ----- ----- -0.414 RESID 56 (N): ----- -0.380 ----- ----- ----- -1.014 RESID 57 (V): ----- -0.013 ----- ----- ----- -1.022 RESID 58 (L): ----- -0.413 ----- ----- ----- 0.027 RESID 59 (W): ----- 0.491 ----- ----- ----- -0.711 RESID 60 (D): ----- -0.184 ----- ----- ----- 1.799 RESID 61 (E): ----- -0.839 ----- ----- ----- 1.283 RESID 62 (N): ----- -0.121 ----- ----- ----- -0.281 RESID 63 (N): ----- 0.116 ----- ----- ----- 0.952 RESID 64 (M): ----- 0.006 ----- ----- ----- -0.253 RESID 65 (S): ----- -0.785 ----- ----- ----- -0.436 RESID 66 (E): ----- -0.169 ----- ----- ----- 0.037 RESID 67 (H): ----- 0.690 ----- ----- ----- 0.613 RESID 68 (L): ----- -0.658 ----- ----- ----- 0.372 RESID 69 (T): ----- -0.296 ----- ----- ----- -0.600 RESID 70 (N): ----- -0.176 ----- ----- ----- -0.984 RESID 71 (P): ----- 1.706 ----- ----- ----- ----- RESID 72 (A): ----- 0.971 ----- ----- ----- 0.848 RESID 73 (K): ----- 0.502 ----- ----- ----- -0.054 RESID 74 (Y): ----- 0.779 ----- ----- ----- 0.830 RESID 75 (I): ----- 0.175 ----- ----- ----- 1.914 RESID 76 (P): ----- 0.348 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.937 RESID 78 (T): ----- 0.371 ----- ----- ----- 1.378 RESID 79 (K): ----- ----- ----- ----- ----- -0.426 RESID 80 (M): ----- ----- ----- ----- ----- 0.755 RESID 81 (A): ----- ----- ----- ----- ----- -0.511 RESID 82 (F): ----- -0.092 ----- ----- ----- 0.630 RESID 83 (G): ----- ----- ----- ----- ----- -0.820 RESID 84 (G): ----- ----- ----- ----- ----- 0.151 RESID 85 (L): ----- -0.241 ----- ----- ----- 0.220 RESID 86 (K): ----- -0.088 ----- ----- ----- -0.191 RESID 87 (K): ----- -0.030 ----- ----- ----- 0.839 RESID 88 (E): ----- -0.603 ----- ----- ----- -0.088 RESID 89 (K): ----- -0.193 ----- ----- ----- 0.372 RESID 90 (D): ----- -0.415 ----- ----- ----- -2.108 RESID 91 (R): ----- -0.718 ----- ----- ----- -0.275 RESID 92 (N): ----- -0.581 ----- ----- ----- 0.146 RESID 93 (D): ----- -0.500 ----- ----- ----- 0.931 RESID 94 (L): ----- -0.371 ----- ----- ----- 0.522 RESID 95 (I): ----- -0.824 ----- ----- ----- 1.033 RESID 96 (T): ----- -0.182 ----- ----- ----- -0.118 RESID 97 (Y): ----- -0.268 ----- ----- ----- -0.473 RESID 98 (L): ----- -0.633 ----- ----- ----- 1.277 RESID 99 (K): ----- 0.299 ----- ----- ----- 0.087 RESID 100 (K): ----- 0.147 ----- ----- ----- -1.309 RESID 101 (A): ----- -0.347 ----- ----- ----- 1.005 RESID 102 (T): ----- ----- ----- ----- ----- -0.910 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.804 ppm Count: 86 Average Difference: -0.009 +/- 0.809 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.931 ppm Count: 97 Average Difference: -0.264 +/- 0.897 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.633 -0.374 RESID -3 (F): H 8.608 8.608 7.918 0.690 RESID -2 (K): HA 3.793 3.793 4.437 -0.644 RESID -2 (K): H 6.577 6.577 7.765 -1.188 RESID 2 (S): H 9.424 9.424 8.903 0.521 RESID 3 (A): HA 3.980 3.980 4.379 -0.399 RESID 3 (A): H 9.092 9.092 7.310 1.782 RESID 4 (K): HA 4.273 4.273 4.267 0.006 RESID 4 (K): H 8.086 8.086 8.576 -0.490 RESID 5 (K): HA 4.050 4.050 4.006 0.044 RESID 5 (K): H 7.755 7.755 8.165 -0.410 RESID 6 (G): H 8.694 8.694 8.088 0.606 RESID 7 (A): HA 2.346 2.346 3.220 -0.874 RESID 7 (A): H 7.999 7.999 7.752 0.247 RESID 8 (T): HA 3.898 3.898 3.962 -0.064 RESID 8 (T): H 7.203 7.203 7.424 -0.221 RESID 9 (L): HA 3.844 3.844 4.065 -0.221 RESID 9 (L): H 7.846 7.846 7.427 0.419 RESID 10 (F): HA 3.503 3.503 3.988 -0.485 RESID 10 (F): H 8.651 8.651 8.117 0.534 RESID 11 (K): HA 4.223 4.223 3.923 0.300 RESID 11 (K): H 8.365 8.365 8.278 0.087 RESID 12 (T): HA 4.361 4.361 4.089 0.272 RESID 12 (T): H 7.959 7.959 8.181 -0.222 RESID 13 (R): HA 4.586 4.586 4.330 0.256 RESID 13 (R): H 8.338 8.338 7.832 0.506 RESID 14 (C): HA 0.914 0.914 4.188 -3.274 RESID 14 (C): H 8.047 8.047 8.208 -0.161 RESID 15 (L): HA 6.118 6.118 4.247 1.871 RESID 15 (L): H 8.070 8.070 7.695 0.375 RESID 16 (Q): HA 4.658 4.658 3.938 0.720 RESID 16 (Q): H 10.022 10.022 8.288 1.734 RESID 17 (C): HA 6.188 6.188 4.412 1.776 RESID 17 (C): H 9.730 9.730 7.344 2.386 RESID 18 (H): HA 8.844 8.844 4.857 3.987 RESID 18 (H): H 11.098 11.098 8.667 2.431 RESID 19 (T): HA 6.298 6.298 4.341 1.957 RESID 19 (T): H 10.180 10.180 8.710 1.470 RESID 20 (V): HA 5.004 5.004 3.820 1.184 RESID 20 (V): H 8.927 8.927 7.862 1.065 RESID 21 (E): HA 4.619 4.619 4.500 0.119 RESID 21 (E): H 9.460 9.460 7.721 1.739 RESID 22 (K): HA 3.626 3.626 3.603 0.023 RESID 22 (K): H 9.064 9.064 8.664 0.400 RESID 23 (G): H 9.543 9.543 7.955 1.588 RESID 24 (G): H 8.296 8.296 7.424 0.872 RESID 25 (P): HA 4.497 4.497 4.182 0.315 RESID 26 (H): HA 5.275 5.275 4.269 1.006 RESID 26 (H): H 8.931 8.931 8.151 0.780 RESID 27 (K): HA 4.670 4.670 4.057 0.613 RESID 27 (K): H 8.362 8.362 8.363 -0.001 RESID 28 (V): HA 3.136 3.136 4.211 -1.075 RESID 28 (V): H 7.720 7.720 7.474 0.246 RESID 29 (G): H 7.705 7.705 7.666 0.039 RESID 30 (P): HA 4.118 4.118 3.929 0.189 RESID 31 (N): HA 5.917 5.917 4.370 1.547 RESID 31 (N): H 11.993 11.993 7.971 4.022 RESID 32 (L): HA 4.460 4.460 4.504 -0.044 RESID 32 (L): H 9.445 9.445 8.482 0.963 RESID 33 (H): HA 4.106 4.106 4.714 -0.608 RESID 33 (H): H 8.051 8.051 8.623 -0.572 RESID 34 (G): H 9.066 9.066 8.558 0.508 RESID 35 (I): HA 3.561 3.561 3.884 -0.323 RESID 35 (I): H 7.068 7.068 8.095 -1.027 RESID 36 (F): HA 3.912 3.912 4.348 -0.436 RESID 36 (F): H 7.901 7.901 7.762 0.139 RESID 37 (G): H 8.766 8.766 9.226 -0.460 RESID 38 (R): HA 4.615 4.615 4.531 0.084 RESID 38 (R): H 7.962 7.962 7.584 0.378 RESID 39 (H): HA 5.062 5.062 5.024 0.038 RESID 39 (H): H 8.064 8.064 8.740 -0.676 RESID 40 (S): HA 4.601 4.601 4.430 0.171 RESID 40 (S): H 8.588 8.588 8.358 0.230 RESID 41 (G): H 8.930 8.930 8.470 0.460 RESID 42 (Q): H 7.865 7.865 8.151 -0.286 RESID 43 (A): HA 4.336 4.336 4.391 -0.055 RESID 43 (A): H 8.062 8.062 7.649 0.413 RESID 44 (E): HA 4.175 4.175 4.536 -0.361 RESID 44 (E): H 8.924 8.924 8.483 0.441 RESID 46 (Y): HA 3.845 3.845 4.543 -0.698 RESID 46 (Y): H 7.033 7.033 7.642 -0.609 RESID 47 (S): HA 4.283 4.283 4.318 -0.035 RESID 48 (Y): HA 4.242 4.242 4.709 -0.467 RESID 48 (Y): H 7.905 7.905 8.430 -0.525 RESID 49 (T): HA 4.124 4.124 4.386 -0.262 RESID 49 (T): H 9.712 9.712 8.570 1.142 RESID 50 (D): HA 4.261 4.261 4.292 -0.031 RESID 50 (D): H 8.682 8.682 8.981 -0.299 RESID 51 (A): HA 4.182 4.182 3.858 0.324 RESID 51 (A): H 7.802 7.802 8.518 -0.716 RESID 52 (N): HA 4.687 4.687 4.592 0.095 RESID 52 (N): H 8.422 8.422 8.350 0.072 RESID 53 (I): HA 3.680 3.680 3.666 0.014 RESID 53 (I): H 7.686 7.686 7.691 -0.005 RESID 54 (K): HA 3.929 3.929 4.063 -0.134 RESID 54 (K): H 9.101 9.101 8.263 0.838 RESID 55 (K): HA 4.036 4.036 4.375 -0.339 RESID 55 (K): H 7.355 7.355 7.697 -0.342 RESID 56 (N): HA 4.325 4.325 4.685 -0.360 RESID 56 (N): H 7.506 7.506 8.489 -0.983 RESID 57 (V): HA 4.191 4.191 4.230 -0.039 RESID 57 (V): H 7.341 7.341 8.346 -1.005 RESID 58 (L): HA 3.798 3.798 4.172 -0.374 RESID 58 (L): H 8.220 8.220 8.228 -0.008 RESID 59 (W): HA 5.115 5.115 4.577 0.538 RESID 59 (W): H 7.973 7.973 9.060 -1.087 RESID 60 (D): HA 4.737 4.737 4.892 -0.155 RESID 60 (D): H 10.093 10.093 8.288 1.805 RESID 61 (E): HA 3.338 3.338 4.151 -0.813 RESID 61 (E): H 10.090 10.090 8.753 1.337 RESID 62 (N): HA 4.456 4.456 4.602 -0.146 RESID 62 (N): H 8.211 8.211 8.553 -0.342 RESID 63 (N): HA 4.550 4.550 4.451 0.099 RESID 63 (N): H 9.331 9.331 8.362 0.969 RESID 64 (M): HA 4.321 4.321 4.329 -0.008 RESID 64 (M): H 8.702 8.702 8.249 0.453 RESID 65 (S): HA 3.445 3.445 4.185 -0.740 RESID 65 (S): H 7.442 7.442 7.824 -0.382 RESID 66 (E): HA 3.857 3.857 4.046 -0.189 RESID 66 (E): H 7.574 7.574 7.562 0.012 RESID 67 (H): HA 4.279 4.279 3.759 0.520 RESID 67 (H): H 8.297 8.297 7.709 0.588 RESID 68 (L): HA 3.356 3.356 3.931 -0.575 RESID 68 (L): H 8.060 8.060 7.756 0.304 RESID 69 (T): HA 3.792 3.792 3.999 -0.207 RESID 69 (T): H 7.327 7.327 7.528 -0.201 RESID 70 (N): HA 5.027 5.027 5.046 -0.019 RESID 70 (N): H 6.715 6.715 7.599 -0.884 RESID 71 (P): HA 5.961 5.961 4.253 1.708 RESID 72 (A): HA 5.125 5.125 3.982 1.143 RESID 72 (A): H 9.052 9.052 8.126 0.926 RESID 73 (K): HA 4.569 4.569 4.039 0.530 RESID 73 (K): H 7.914 7.914 7.978 -0.064 RESID 74 (Y): HA 5.027 5.027 4.347 0.680 RESID 74 (Y): H 8.520 8.520 7.568 0.952 RESID 75 (I): HA 4.661 4.661 3.784 0.877 RESID 75 (I): H 9.542 9.542 8.310 1.232 RESID 76 (P): HA 5.127 5.127 4.709 0.418 RESID 77 (G): H 9.573 9.573 8.651 0.922 RESID 78 (T): HA 5.058 5.058 4.648 0.410 RESID 78 (T): H 9.274 9.274 7.803 1.471 RESID 79 (K): H 8.060 8.060 8.853 -0.793 RESID 80 (M): H 8.670 8.670 7.556 1.114 RESID 81 (A): H 8.060 8.060 8.447 -0.387 RESID 82 (F): HA 4.562 4.562 4.516 0.046 RESID 82 (F): H 8.446 8.446 8.145 0.301 RESID 83 (G): H 7.142 7.142 8.101 -0.959 RESID 84 (G): H 8.211 8.211 7.485 0.726 RESID 85 (L): HA 4.255 4.255 4.368 -0.113 RESID 85 (L): H 8.160 8.160 7.403 0.757 RESID 86 (K): HA 3.955 3.955 4.252 -0.297 RESID 86 (K): H 8.440 8.440 8.503 -0.063 RESID 87 (K): HA 4.370 4.370 4.407 -0.037 RESID 87 (K): H 8.800 8.800 7.869 0.931 RESID 88 (E): HA 3.426 3.426 4.023 -0.597 RESID 88 (E): H 8.971 8.971 8.899 0.072 RESID 89 (K): HA 3.817 3.817 4.120 -0.303 RESID 89 (K): H 8.679 8.679 8.367 0.312 RESID 90 (D): HA 4.041 4.041 4.423 -0.382 RESID 90 (D): H 6.295 6.295 8.444 -2.149 RESID 91 (R): HA 3.281 3.281 4.001 -0.720 RESID 91 (R): H 7.285 7.285 7.674 -0.389 RESID 92 (N): HA 3.805 3.805 4.313 -0.508 RESID 92 (N): H 8.541 8.541 8.493 0.048 RESID 93 (D): HA 3.993 3.993 4.433 -0.440 RESID 93 (D): H 8.518 8.518 7.677 0.841 RESID 94 (L): HA 3.778 3.778 4.172 -0.394 RESID 94 (L): H 8.167 8.167 7.475 0.692 RESID 95 (I): HA 2.969 2.969 3.880 -0.911 RESID 95 (I): H 8.718 8.718 7.751 0.967 RESID 96 (T): HA 3.661 3.661 4.013 -0.352 RESID 96 (T): H 7.955 7.955 7.976 -0.021 RESID 97 (Y): HA 3.992 3.992 4.087 -0.095 RESID 97 (Y): H 7.619 7.619 8.459 -0.840 RESID 98 (L): HA 3.231 3.231 3.651 -0.420 RESID 98 (L): H 8.933 8.933 7.784 1.149 RESID 99 (K): HA 3.492 3.492 3.553 -0.061 RESID 99 (K): H 8.454 8.454 7.410 1.044 RESID 100 (K): HA 4.094 4.094 3.891 0.203 RESID 100 (K): H 6.501 6.501 7.249 -0.748 RESID 101 (A): HA 3.955 3.955 3.974 -0.019 RESID 101 (A): H 8.296 8.296 7.414 0.882 RESID 102 (T): H 7.330 7.330 7.593 -0.263 N HA C CA CB H RESID -2 (K): ----- -0.644 ----- ----- ----- -1.188 RESID 2 (S): ----- ----- ----- ----- ----- 0.521 RESID 3 (A): ----- -0.399 ----- ----- ----- 1.782 RESID 4 (K): ----- 0.006 ----- ----- ----- -0.490 RESID 5 (K): ----- 0.044 ----- ----- ----- -0.410 RESID 6 (G): ----- ----- ----- ----- ----- 0.606 RESID 7 (A): ----- -0.874 ----- ----- ----- 0.247 RESID 8 (T): ----- -0.064 ----- ----- ----- -0.221 RESID 9 (L): ----- -0.221 ----- ----- ----- 0.419 RESID 10 (F): ----- -0.485 ----- ----- ----- 0.534 RESID 11 (K): ----- 0.300 ----- ----- ----- 0.087 RESID 12 (T): ----- 0.272 ----- ----- ----- -0.222 RESID 13 (R): ----- 0.256 ----- ----- ----- 0.506 RESID 14 (C): ----- -3.274 ----- ----- ----- -0.161 RESID 15 (L): ----- 1.871 ----- ----- ----- 0.375 RESID 16 (Q): ----- 0.720 ----- ----- ----- 1.734 RESID 17 (C): ----- 1.776 ----- ----- ----- 2.386 RESID 18 (H): ----- 3.987 ----- ----- ----- 2.431 RESID 19 (T): ----- 1.957 ----- ----- ----- 1.470 RESID 20 (V): ----- 1.184 ----- ----- ----- 1.065 RESID 21 (E): ----- 0.119 ----- ----- ----- 1.739 RESID 22 (K): ----- 0.023 ----- ----- ----- 0.400 RESID 23 (G): ----- ----- ----- ----- ----- 1.588 RESID 24 (G): ----- ----- ----- ----- ----- 0.872 RESID 25 (P): ----- 0.315 ----- ----- ----- ----- RESID 26 (H): ----- 1.006 ----- ----- ----- 0.780 RESID 27 (K): ----- 0.613 ----- ----- ----- -0.001 RESID 28 (V): ----- -1.075 ----- ----- ----- 0.246 RESID 29 (G): ----- ----- ----- ----- ----- 0.039 RESID 30 (P): ----- 0.189 ----- ----- ----- ----- RESID 31 (N): ----- 1.547 ----- ----- ----- 4.022 RESID 32 (L): ----- -0.044 ----- ----- ----- 0.963 RESID 33 (H): ----- -0.608 ----- ----- ----- -0.572 RESID 34 (G): ----- ----- ----- ----- ----- 0.508 RESID 35 (I): ----- -0.323 ----- ----- ----- -1.027 RESID 36 (F): ----- -0.436 ----- ----- ----- 0.139 RESID 37 (G): ----- ----- ----- ----- ----- -0.460 RESID 38 (R): ----- 0.084 ----- ----- ----- 0.378 RESID 39 (H): ----- 0.038 ----- ----- ----- -0.676 RESID 40 (S): ----- 0.171 ----- ----- ----- 0.230 RESID 41 (G): ----- ----- ----- ----- ----- 0.460 RESID 42 (Q): ----- ----- ----- ----- ----- -0.286 RESID 43 (A): ----- -0.055 ----- ----- ----- 0.413 RESID 44 (E): ----- -0.361 ----- ----- ----- 0.441 RESID 46 (Y): ----- -0.698 ----- ----- ----- -0.609 RESID 47 (S): ----- -0.035 ----- ----- ----- ----- RESID 48 (Y): ----- -0.467 ----- ----- ----- -0.525 RESID 49 (T): ----- -0.262 ----- ----- ----- 1.142 RESID 50 (D): ----- -0.031 ----- ----- ----- -0.299 RESID 51 (A): ----- 0.324 ----- ----- ----- -0.716 RESID 52 (N): ----- 0.095 ----- ----- ----- 0.072 RESID 53 (I): ----- 0.014 ----- ----- ----- -0.005 RESID 54 (K): ----- -0.134 ----- ----- ----- 0.838 RESID 55 (K): ----- -0.339 ----- ----- ----- -0.342 RESID 56 (N): ----- -0.360 ----- ----- ----- -0.983 RESID 57 (V): ----- -0.039 ----- ----- ----- -1.005 RESID 58 (L): ----- -0.374 ----- ----- ----- -0.008 RESID 59 (W): ----- 0.538 ----- ----- ----- -1.087 RESID 60 (D): ----- -0.155 ----- ----- ----- 1.805 RESID 61 (E): ----- -0.813 ----- ----- ----- 1.337 RESID 62 (N): ----- -0.146 ----- ----- ----- -0.342 RESID 63 (N): ----- 0.099 ----- ----- ----- 0.969 RESID 64 (M): ----- -0.008 ----- ----- ----- 0.453 RESID 65 (S): ----- -0.740 ----- ----- ----- -0.382 RESID 66 (E): ----- -0.189 ----- ----- ----- 0.012 RESID 67 (H): ----- 0.520 ----- ----- ----- 0.588 RESID 68 (L): ----- -0.575 ----- ----- ----- 0.304 RESID 69 (T): ----- -0.207 ----- ----- ----- -0.201 RESID 70 (N): ----- -0.019 ----- ----- ----- -0.884 RESID 71 (P): ----- 1.708 ----- ----- ----- ----- RESID 72 (A): ----- 1.143 ----- ----- ----- 0.926 RESID 73 (K): ----- 0.530 ----- ----- ----- -0.064 RESID 74 (Y): ----- 0.680 ----- ----- ----- 0.952 RESID 75 (I): ----- 0.877 ----- ----- ----- 1.232 RESID 76 (P): ----- 0.418 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.922 RESID 78 (T): ----- 0.410 ----- ----- ----- 1.471 RESID 79 (K): ----- ----- ----- ----- ----- -0.793 RESID 80 (M): ----- ----- ----- ----- ----- 1.114 RESID 81 (A): ----- ----- ----- ----- ----- -0.387 RESID 82 (F): ----- 0.046 ----- ----- ----- 0.301 RESID 83 (G): ----- ----- ----- ----- ----- -0.959 RESID 84 (G): ----- ----- ----- ----- ----- 0.726 RESID 85 (L): ----- -0.113 ----- ----- ----- 0.757 RESID 86 (K): ----- -0.297 ----- ----- ----- -0.063 RESID 87 (K): ----- -0.037 ----- ----- ----- 0.931 RESID 88 (E): ----- -0.597 ----- ----- ----- 0.072 RESID 89 (K): ----- -0.303 ----- ----- ----- 0.312 RESID 90 (D): ----- -0.382 ----- ----- ----- -2.149 RESID 91 (R): ----- -0.720 ----- ----- ----- -0.389 RESID 92 (N): ----- -0.508 ----- ----- ----- 0.048 RESID 93 (D): ----- -0.440 ----- ----- ----- 0.841 RESID 94 (L): ----- -0.394 ----- ----- ----- 0.692 RESID 95 (I): ----- -0.911 ----- ----- ----- 0.967 RESID 96 (T): ----- -0.352 ----- ----- ----- -0.021 RESID 97 (Y): ----- -0.095 ----- ----- ----- -0.840 RESID 98 (L): ----- -0.420 ----- ----- ----- 1.149 RESID 99 (K): ----- -0.061 ----- ----- ----- 1.044 RESID 100 (K): ----- 0.203 ----- ----- ----- -0.748 RESID 101 (A): ----- -0.019 ----- ----- ----- 0.882 RESID 102 (T): ----- ----- ----- ----- ----- -0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.832 ppm Count: 86 Average Difference: -0.042 +/- 0.836 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.961 ppm Count: 97 Average Difference: -0.321 +/- 0.910 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.650 -0.391 RESID -3 (F): H 8.608 8.608 8.577 0.031 RESID -2 (K): HA 3.793 3.793 4.277 -0.484 RESID -2 (K): H 6.577 6.577 7.938 -1.361 RESID 2 (S): H 9.424 9.424 8.774 0.650 RESID 3 (A): HA 3.980 3.980 4.258 -0.278 RESID 3 (A): H 9.092 9.092 7.785 1.307 RESID 4 (K): HA 4.273 4.273 3.988 0.285 RESID 4 (K): H 8.086 8.086 8.104 -0.018 RESID 5 (K): HA 4.050 4.050 4.094 -0.044 RESID 5 (K): H 7.755 7.755 8.167 -0.412 RESID 6 (G): H 8.694 8.694 8.230 0.464 RESID 7 (A): HA 2.346 2.346 2.954 -0.608 RESID 7 (A): H 7.999 7.999 8.335 -0.336 RESID 8 (T): HA 3.898 3.898 4.032 -0.134 RESID 8 (T): H 7.203 7.203 7.498 -0.295 RESID 9 (L): HA 3.844 3.844 4.175 -0.331 RESID 9 (L): H 7.846 7.846 8.460 -0.614 RESID 10 (F): HA 3.503 3.503 4.049 -0.546 RESID 10 (F): H 8.651 8.651 8.871 -0.220 RESID 11 (K): HA 4.223 4.223 3.932 0.291 RESID 11 (K): H 8.365 8.365 8.168 0.197 RESID 12 (T): HA 4.361 4.361 4.150 0.211 RESID 12 (T): H 7.959 7.959 8.337 -0.378 RESID 13 (R): HA 4.586 4.586 4.628 -0.042 RESID 13 (R): H 8.338 8.338 7.769 0.569 RESID 14 (C): HA 0.914 0.914 4.337 -3.423 RESID 14 (C): H 8.047 8.047 8.117 -0.070 RESID 15 (L): HA 6.118 6.118 4.345 1.773 RESID 15 (L): H 8.070 8.070 7.677 0.393 RESID 16 (Q): HA 4.658 4.658 4.020 0.638 RESID 16 (Q): H 10.022 10.022 8.460 1.562 RESID 17 (C): HA 6.188 6.188 4.509 1.679 RESID 17 (C): H 9.730 9.730 7.421 2.309 RESID 18 (H): HA 8.844 8.844 4.970 3.874 RESID 18 (H): H 11.098 11.098 8.551 2.547 RESID 19 (T): HA 6.298 6.298 4.296 2.002 RESID 19 (T): H 10.180 10.180 8.908 1.272 RESID 20 (V): HA 5.004 5.004 3.819 1.185 RESID 20 (V): H 8.927 8.927 7.957 0.970 RESID 21 (E): HA 4.619 4.619 4.495 0.124 RESID 21 (E): H 9.460 9.460 7.484 1.976 RESID 22 (K): HA 3.626 3.626 3.603 0.023 RESID 22 (K): H 9.064 9.064 8.565 0.499 RESID 23 (G): H 9.543 9.543 8.595 0.948 RESID 24 (G): H 8.296 8.296 7.517 0.779 RESID 25 (P): HA 4.497 4.497 4.169 0.328 RESID 26 (H): HA 5.275 5.275 4.191 1.084 RESID 26 (H): H 8.931 8.931 8.289 0.642 RESID 27 (K): HA 4.670 4.670 4.018 0.652 RESID 27 (K): H 8.362 8.362 8.533 -0.171 RESID 28 (V): HA 3.136 3.136 4.123 -0.987 RESID 28 (V): H 7.720 7.720 7.382 0.338 RESID 29 (G): H 7.705 7.705 7.658 0.047 RESID 30 (P): HA 4.118 4.118 4.233 -0.115 RESID 31 (N): HA 5.917 5.917 4.964 0.953 RESID 31 (N): H 11.993 11.993 8.348 3.645 RESID 32 (L): HA 4.460 4.460 4.460 -0.000 RESID 32 (L): H 9.445 9.445 8.420 1.025 RESID 33 (H): HA 4.106 4.106 4.708 -0.602 RESID 33 (H): H 8.051 8.051 8.632 -0.581 RESID 34 (G): H 9.066 9.066 8.524 0.542 RESID 35 (I): HA 3.561 3.561 3.809 -0.248 RESID 35 (I): H 7.068 7.068 7.929 -0.861 RESID 36 (F): HA 3.912 3.912 4.319 -0.407 RESID 36 (F): H 7.901 7.901 7.748 0.153 RESID 37 (G): H 8.766 8.766 9.237 -0.471 RESID 38 (R): HA 4.615 4.615 4.754 -0.139 RESID 38 (R): H 7.962 7.962 7.609 0.353 RESID 39 (H): HA 5.062 5.062 5.249 -0.187 RESID 39 (H): H 8.064 8.064 8.740 -0.676 RESID 40 (S): HA 4.601 4.601 4.299 0.302 RESID 40 (S): H 8.588 8.588 8.371 0.217 RESID 41 (G): H 8.930 8.930 8.078 0.852 RESID 42 (Q): H 7.865 7.865 7.638 0.227 RESID 43 (A): HA 4.336 4.336 4.147 0.189 RESID 43 (A): H 8.062 8.062 8.372 -0.310 RESID 44 (E): HA 4.175 4.175 4.061 0.114 RESID 44 (E): H 8.924 8.924 8.930 -0.006 RESID 46 (Y): HA 3.845 3.845 4.389 -0.544 RESID 46 (Y): H 7.033 7.033 7.514 -0.481 RESID 47 (S): HA 4.283 4.283 4.248 0.035 RESID 48 (Y): HA 4.242 4.242 4.712 -0.470 RESID 48 (Y): H 7.905 7.905 8.413 -0.508 RESID 49 (T): HA 4.124 4.124 4.370 -0.246 RESID 49 (T): H 9.712 9.712 8.383 1.329 RESID 50 (D): HA 4.261 4.261 4.293 -0.032 RESID 50 (D): H 8.682 8.682 9.016 -0.334 RESID 51 (A): HA 4.182 4.182 3.927 0.255 RESID 51 (A): H 7.802 7.802 8.271 -0.469 RESID 52 (N): HA 4.687 4.687 4.591 0.096 RESID 52 (N): H 8.422 8.422 7.763 0.659 RESID 53 (I): HA 3.680 3.680 3.695 -0.015 RESID 53 (I): H 7.686 7.686 8.007 -0.321 RESID 54 (K): HA 3.929 3.929 4.083 -0.154 RESID 54 (K): H 9.101 9.101 8.164 0.937 RESID 55 (K): HA 4.036 4.036 4.346 -0.310 RESID 55 (K): H 7.355 7.355 7.902 -0.547 RESID 56 (N): HA 4.325 4.325 4.688 -0.363 RESID 56 (N): H 7.506 7.506 8.518 -1.012 RESID 57 (V): HA 4.191 4.191 4.217 -0.026 RESID 57 (V): H 7.341 7.341 8.351 -1.010 RESID 58 (L): HA 3.798 3.798 4.107 -0.309 RESID 58 (L): H 8.220 8.220 8.239 -0.019 RESID 59 (W): HA 5.115 5.115 4.593 0.522 RESID 59 (W): H 7.973 7.973 8.982 -1.009 RESID 60 (D): HA 4.737 4.737 4.893 -0.156 RESID 60 (D): H 10.093 10.093 8.280 1.813 RESID 61 (E): HA 3.338 3.338 4.163 -0.825 RESID 61 (E): H 10.090 10.090 8.839 1.251 RESID 62 (N): HA 4.456 4.456 4.570 -0.114 RESID 62 (N): H 8.211 8.211 8.540 -0.329 RESID 63 (N): HA 4.550 4.550 4.502 0.048 RESID 63 (N): H 9.331 9.331 8.316 1.015 RESID 64 (M): HA 4.321 4.321 4.250 0.071 RESID 64 (M): H 8.702 8.702 8.837 -0.135 RESID 65 (S): HA 3.445 3.445 4.227 -0.782 RESID 65 (S): H 7.442 7.442 7.773 -0.331 RESID 66 (E): HA 3.857 3.857 4.046 -0.189 RESID 66 (E): H 7.574 7.574 7.510 0.064 RESID 67 (H): HA 4.279 4.279 3.412 0.867 RESID 67 (H): H 8.297 8.297 7.606 0.691 RESID 68 (L): HA 3.356 3.356 4.055 -0.699 RESID 68 (L): H 8.060 8.060 7.690 0.370 RESID 69 (T): HA 3.792 3.792 4.279 -0.487 RESID 69 (T): H 7.327 7.327 7.673 -0.346 RESID 70 (N): HA 5.027 5.027 5.088 -0.061 RESID 70 (N): H 6.715 6.715 7.525 -0.810 RESID 71 (P): HA 5.961 5.961 4.145 1.816 RESID 72 (A): HA 5.125 5.125 4.152 0.973 RESID 72 (A): H 9.052 9.052 7.969 1.083 RESID 73 (K): HA 4.569 4.569 4.126 0.443 RESID 73 (K): H 7.914 7.914 7.965 -0.051 RESID 74 (Y): HA 5.027 5.027 4.232 0.795 RESID 74 (Y): H 8.520 8.520 8.075 0.445 RESID 75 (I): HA 4.661 4.661 4.517 0.144 RESID 75 (I): H 9.542 9.542 7.695 1.847 RESID 76 (P): HA 5.127 5.127 4.737 0.390 RESID 77 (G): H 9.573 9.573 8.668 0.905 RESID 78 (T): HA 5.058 5.058 4.710 0.348 RESID 78 (T): H 9.274 9.274 7.824 1.450 RESID 79 (K): H 8.060 8.060 8.445 -0.385 RESID 80 (M): H 8.670 8.670 7.925 0.745 RESID 81 (A): H 8.060 8.060 8.591 -0.531 RESID 82 (F): HA 4.562 4.562 4.548 0.014 RESID 82 (F): H 8.446 8.446 7.746 0.700 RESID 83 (G): H 7.142 7.142 7.726 -0.584 RESID 84 (G): H 8.211 8.211 8.168 0.043 RESID 85 (L): HA 4.255 4.255 4.571 -0.316 RESID 85 (L): H 8.160 8.160 8.090 0.070 RESID 86 (K): HA 3.955 3.955 4.242 -0.287 RESID 86 (K): H 8.440 8.440 8.660 -0.220 RESID 87 (K): HA 4.370 4.370 4.461 -0.091 RESID 87 (K): H 8.800 8.800 7.913 0.887 RESID 88 (E): HA 3.426 3.426 4.406 -0.980 RESID 88 (E): H 8.971 8.971 8.432 0.539 RESID 89 (K): HA 3.817 3.817 3.983 -0.166 RESID 89 (K): H 8.679 8.679 8.713 -0.034 RESID 90 (D): HA 4.041 4.041 4.424 -0.383 RESID 90 (D): H 6.295 6.295 8.716 -2.421 RESID 91 (R): HA 3.281 3.281 4.039 -0.758 RESID 91 (R): H 7.285 7.285 8.014 -0.729 RESID 92 (N): HA 3.805 3.805 4.591 -0.786 RESID 92 (N): H 8.541 8.541 7.799 0.742 RESID 93 (D): HA 3.993 3.993 4.515 -0.522 RESID 93 (D): H 8.518 8.518 8.353 0.165 RESID 94 (L): HA 3.778 3.778 4.116 -0.338 RESID 94 (L): H 8.167 8.167 8.692 -0.525 RESID 95 (I): HA 2.969 2.969 3.793 -0.824 RESID 95 (I): H 8.718 8.718 7.864 0.854 RESID 96 (T): HA 3.661 3.661 3.968 -0.307 RESID 96 (T): H 7.955 7.955 8.068 -0.113 RESID 97 (Y): HA 3.992 3.992 4.029 -0.037 RESID 97 (Y): H 7.619 7.619 8.464 -0.845 RESID 98 (L): HA 3.231 3.231 3.727 -0.496 RESID 98 (L): H 8.933 8.933 7.824 1.109 RESID 99 (K): HA 3.492 3.492 3.176 0.316 RESID 99 (K): H 8.454 8.454 8.232 0.222 RESID 100 (K): HA 4.094 4.094 4.073 0.021 RESID 100 (K): H 6.501 6.501 7.805 -1.304 RESID 101 (A): HA 3.955 3.955 4.085 -0.130 RESID 101 (A): H 8.296 8.296 7.408 0.888 RESID 102 (T): H 7.330 7.330 7.796 -0.466 N HA C CA CB H RESID -2 (K): ----- -0.484 ----- ----- ----- -1.361 RESID 2 (S): ----- ----- ----- ----- ----- 0.650 RESID 3 (A): ----- -0.278 ----- ----- ----- 1.307 RESID 4 (K): ----- 0.285 ----- ----- ----- -0.018 RESID 5 (K): ----- -0.044 ----- ----- ----- -0.412 RESID 6 (G): ----- ----- ----- ----- ----- 0.464 RESID 7 (A): ----- -0.608 ----- ----- ----- -0.336 RESID 8 (T): ----- -0.134 ----- ----- ----- -0.295 RESID 9 (L): ----- -0.331 ----- ----- ----- -0.614 RESID 10 (F): ----- -0.546 ----- ----- ----- -0.220 RESID 11 (K): ----- 0.291 ----- ----- ----- 0.197 RESID 12 (T): ----- 0.211 ----- ----- ----- -0.378 RESID 13 (R): ----- -0.042 ----- ----- ----- 0.569 RESID 14 (C): ----- -3.423 ----- ----- ----- -0.070 RESID 15 (L): ----- 1.773 ----- ----- ----- 0.393 RESID 16 (Q): ----- 0.638 ----- ----- ----- 1.562 RESID 17 (C): ----- 1.679 ----- ----- ----- 2.309 RESID 18 (H): ----- 3.874 ----- ----- ----- 2.547 RESID 19 (T): ----- 2.002 ----- ----- ----- 1.272 RESID 20 (V): ----- 1.185 ----- ----- ----- 0.970 RESID 21 (E): ----- 0.124 ----- ----- ----- 1.976 RESID 22 (K): ----- 0.023 ----- ----- ----- 0.499 RESID 23 (G): ----- ----- ----- ----- ----- 0.948 RESID 24 (G): ----- ----- ----- ----- ----- 0.779 RESID 25 (P): ----- 0.328 ----- ----- ----- ----- RESID 26 (H): ----- 1.084 ----- ----- ----- 0.642 RESID 27 (K): ----- 0.652 ----- ----- ----- -0.171 RESID 28 (V): ----- -0.987 ----- ----- ----- 0.338 RESID 29 (G): ----- ----- ----- ----- ----- 0.047 RESID 30 (P): ----- -0.115 ----- ----- ----- ----- RESID 31 (N): ----- 0.953 ----- ----- ----- 3.645 RESID 32 (L): ----- -0.000 ----- ----- ----- 1.025 RESID 33 (H): ----- -0.602 ----- ----- ----- -0.581 RESID 34 (G): ----- ----- ----- ----- ----- 0.542 RESID 35 (I): ----- -0.248 ----- ----- ----- -0.861 RESID 36 (F): ----- -0.407 ----- ----- ----- 0.153 RESID 37 (G): ----- ----- ----- ----- ----- -0.471 RESID 38 (R): ----- -0.139 ----- ----- ----- 0.353 RESID 39 (H): ----- -0.187 ----- ----- ----- -0.676 RESID 40 (S): ----- 0.302 ----- ----- ----- 0.217 RESID 41 (G): ----- ----- ----- ----- ----- 0.852 RESID 42 (Q): ----- ----- ----- ----- ----- 0.227 RESID 43 (A): ----- 0.189 ----- ----- ----- -0.310 RESID 44 (E): ----- 0.114 ----- ----- ----- -0.006 RESID 46 (Y): ----- -0.544 ----- ----- ----- -0.481 RESID 47 (S): ----- 0.035 ----- ----- ----- ----- RESID 48 (Y): ----- -0.470 ----- ----- ----- -0.508 RESID 49 (T): ----- -0.246 ----- ----- ----- 1.329 RESID 50 (D): ----- -0.032 ----- ----- ----- -0.334 RESID 51 (A): ----- 0.255 ----- ----- ----- -0.469 RESID 52 (N): ----- 0.096 ----- ----- ----- 0.659 RESID 53 (I): ----- -0.015 ----- ----- ----- -0.321 RESID 54 (K): ----- -0.154 ----- ----- ----- 0.937 RESID 55 (K): ----- -0.310 ----- ----- ----- -0.547 RESID 56 (N): ----- -0.363 ----- ----- ----- -1.012 RESID 57 (V): ----- -0.026 ----- ----- ----- -1.010 RESID 58 (L): ----- -0.309 ----- ----- ----- -0.019 RESID 59 (W): ----- 0.522 ----- ----- ----- -1.009 RESID 60 (D): ----- -0.156 ----- ----- ----- 1.813 RESID 61 (E): ----- -0.825 ----- ----- ----- 1.251 RESID 62 (N): ----- -0.114 ----- ----- ----- -0.329 RESID 63 (N): ----- 0.048 ----- ----- ----- 1.015 RESID 64 (M): ----- 0.071 ----- ----- ----- -0.135 RESID 65 (S): ----- -0.782 ----- ----- ----- -0.331 RESID 66 (E): ----- -0.189 ----- ----- ----- 0.064 RESID 67 (H): ----- 0.867 ----- ----- ----- 0.691 RESID 68 (L): ----- -0.699 ----- ----- ----- 0.370 RESID 69 (T): ----- -0.487 ----- ----- ----- -0.346 RESID 70 (N): ----- -0.061 ----- ----- ----- -0.810 RESID 71 (P): ----- 1.816 ----- ----- ----- ----- RESID 72 (A): ----- 0.973 ----- ----- ----- 1.083 RESID 73 (K): ----- 0.443 ----- ----- ----- -0.051 RESID 74 (Y): ----- 0.795 ----- ----- ----- 0.445 RESID 75 (I): ----- 0.144 ----- ----- ----- 1.847 RESID 76 (P): ----- 0.390 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.905 RESID 78 (T): ----- 0.348 ----- ----- ----- 1.450 RESID 79 (K): ----- ----- ----- ----- ----- -0.385 RESID 80 (M): ----- ----- ----- ----- ----- 0.745 RESID 81 (A): ----- ----- ----- ----- ----- -0.531 RESID 82 (F): ----- 0.014 ----- ----- ----- 0.700 RESID 83 (G): ----- ----- ----- ----- ----- -0.584 RESID 84 (G): ----- ----- ----- ----- ----- 0.043 RESID 85 (L): ----- -0.316 ----- ----- ----- 0.070 RESID 86 (K): ----- -0.287 ----- ----- ----- -0.220 RESID 87 (K): ----- -0.091 ----- ----- ----- 0.887 RESID 88 (E): ----- -0.980 ----- ----- ----- 0.539 RESID 89 (K): ----- -0.166 ----- ----- ----- -0.034 RESID 90 (D): ----- -0.383 ----- ----- ----- -2.421 RESID 91 (R): ----- -0.758 ----- ----- ----- -0.729 RESID 92 (N): ----- -0.786 ----- ----- ----- 0.742 RESID 93 (D): ----- -0.522 ----- ----- ----- 0.165 RESID 94 (L): ----- -0.338 ----- ----- ----- -0.525 RESID 95 (I): ----- -0.824 ----- ----- ----- 0.854 RESID 96 (T): ----- -0.307 ----- ----- ----- -0.113 RESID 97 (Y): ----- -0.037 ----- ----- ----- -0.845 RESID 98 (L): ----- -0.496 ----- ----- ----- 1.109 RESID 99 (K): ----- 0.316 ----- ----- ----- 0.222 RESID 100 (K): ----- 0.021 ----- ----- ----- -1.304 RESID 101 (A): ----- -0.130 ----- ----- ----- 0.888 RESID 102 (T): ----- ----- ----- ----- ----- -0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.821 ppm Count: 86 Average Difference: -0.020 +/- 0.825 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.933 ppm Count: 97 Average Difference: -0.234 +/- 0.908 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.587 -0.328 RESID -3 (F): H 8.608 8.608 8.494 0.114 RESID -2 (K): HA 3.793 3.793 4.325 -0.532 RESID -2 (K): H 6.577 6.577 7.934 -1.357 RESID 2 (S): H 9.424 9.424 8.495 0.929 RESID 3 (A): HA 3.980 3.980 4.576 -0.596 RESID 3 (A): H 9.092 9.092 8.572 0.520 RESID 4 (K): HA 4.273 4.273 4.049 0.224 RESID 4 (K): H 8.086 8.086 8.361 -0.275 RESID 5 (K): HA 4.050 4.050 4.113 -0.063 RESID 5 (K): H 7.755 7.755 7.943 -0.188 RESID 6 (G): H 8.694 8.694 7.705 0.989 RESID 7 (A): HA 2.346 2.346 3.520 -1.174 RESID 7 (A): H 7.999 7.999 8.589 -0.590 RESID 8 (T): HA 3.898 3.898 4.014 -0.116 RESID 8 (T): H 7.203 7.203 7.590 -0.387 RESID 9 (L): HA 3.844 3.844 4.138 -0.294 RESID 9 (L): H 7.846 7.846 7.610 0.236 RESID 10 (F): HA 3.503 3.503 4.072 -0.569 RESID 10 (F): H 8.651 8.651 8.689 -0.038 RESID 11 (K): HA 4.223 4.223 3.949 0.274 RESID 11 (K): H 8.365 8.365 7.949 0.416 RESID 12 (T): HA 4.361 4.361 4.187 0.174 RESID 12 (T): H 7.959 7.959 8.193 -0.234 RESID 13 (R): HA 4.586 4.586 4.574 0.012 RESID 13 (R): H 8.338 8.338 7.994 0.344 RESID 14 (C): HA 0.914 0.914 4.380 -3.466 RESID 14 (C): H 8.047 8.047 8.185 -0.138 RESID 15 (L): HA 6.118 6.118 4.354 1.764 RESID 15 (L): H 8.070 8.070 7.687 0.383 RESID 16 (Q): HA 4.658 4.658 4.042 0.616 RESID 16 (Q): H 10.022 10.022 8.466 1.556 RESID 17 (C): HA 6.188 6.188 4.517 1.671 RESID 17 (C): H 9.730 9.730 7.449 2.281 RESID 18 (H): HA 8.844 8.844 4.919 3.925 RESID 18 (H): H 11.098 11.098 8.726 2.372 RESID 19 (T): HA 6.298 6.298 4.346 1.952 RESID 19 (T): H 10.180 10.180 8.704 1.476 RESID 20 (V): HA 5.004 5.004 3.937 1.067 RESID 20 (V): H 8.927 8.927 8.223 0.704 RESID 21 (E): HA 4.619 4.619 4.650 -0.031 RESID 21 (E): H 9.460 9.460 8.238 1.222 RESID 22 (K): HA 3.626 3.626 3.846 -0.221 RESID 22 (K): H 9.064 9.064 8.684 0.380 RESID 23 (G): H 9.543 9.543 8.052 1.491 RESID 24 (G): H 8.296 8.296 7.491 0.805 RESID 25 (P): HA 4.497 4.497 4.416 0.081 RESID 26 (H): HA 5.275 5.275 4.839 0.436 RESID 26 (H): H 8.931 8.931 8.364 0.567 RESID 27 (K): HA 4.670 4.670 4.476 0.194 RESID 27 (K): H 8.362 8.362 8.156 0.206 RESID 28 (V): HA 3.136 3.136 3.546 -0.410 RESID 28 (V): H 7.720 7.720 8.779 -1.059 RESID 29 (G): H 7.705 7.705 7.848 -0.143 RESID 30 (P): HA 4.118 4.118 4.366 -0.248 RESID 31 (N): HA 5.917 5.917 4.858 1.059 RESID 31 (N): H 11.993 11.993 8.373 3.620 RESID 32 (L): HA 4.460 4.460 4.515 -0.055 RESID 32 (L): H 9.445 9.445 8.432 1.013 RESID 33 (H): HA 4.106 4.106 4.638 -0.532 RESID 33 (H): H 8.051 8.051 8.638 -0.587 RESID 34 (G): H 9.066 9.066 8.787 0.279 RESID 35 (I): HA 3.561 3.561 3.868 -0.307 RESID 35 (I): H 7.068 7.068 7.759 -0.691 RESID 36 (F): HA 3.912 3.912 4.532 -0.620 RESID 36 (F): H 7.901 7.901 7.781 0.120 RESID 37 (G): H 8.766 8.766 9.210 -0.444 RESID 38 (R): HA 4.615 4.615 4.591 0.024 RESID 38 (R): H 7.962 7.962 7.561 0.401 RESID 39 (H): HA 5.062 5.062 4.955 0.107 RESID 39 (H): H 8.064 8.064 8.815 -0.751 RESID 40 (S): HA 4.601 4.601 4.374 0.227 RESID 40 (S): H 8.588 8.588 8.381 0.207 RESID 41 (G): H 8.930 8.930 8.344 0.586 RESID 42 (Q): H 7.865 7.865 7.757 0.108 RESID 43 (A): HA 4.336 4.336 4.232 0.104 RESID 43 (A): H 8.062 8.062 8.540 -0.478 RESID 44 (E): HA 4.175 4.175 4.143 0.032 RESID 44 (E): H 8.924 8.924 8.957 -0.033 RESID 46 (Y): HA 3.845 3.845 4.388 -0.543 RESID 46 (Y): H 7.033 7.033 7.598 -0.565 RESID 47 (S): HA 4.283 4.283 4.177 0.106 RESID 48 (Y): HA 4.242 4.242 4.738 -0.496 RESID 48 (Y): H 7.905 7.905 8.413 -0.508 RESID 49 (T): HA 4.124 4.124 4.397 -0.273 RESID 49 (T): H 9.712 9.712 8.515 1.197 RESID 50 (D): HA 4.261 4.261 4.285 -0.024 RESID 50 (D): H 8.682 8.682 8.976 -0.294 RESID 51 (A): HA 4.182 4.182 3.890 0.292 RESID 51 (A): H 7.802 7.802 8.269 -0.467 RESID 52 (N): HA 4.687 4.687 4.597 0.090 RESID 52 (N): H 8.422 8.422 7.854 0.568 RESID 53 (I): HA 3.680 3.680 3.669 0.011 RESID 53 (I): H 7.686 7.686 8.001 -0.315 RESID 54 (K): HA 3.929 3.929 4.084 -0.155 RESID 54 (K): H 9.101 9.101 8.152 0.950 RESID 55 (K): HA 4.036 4.036 4.340 -0.304 RESID 55 (K): H 7.355 7.355 8.155 -0.800 RESID 56 (N): HA 4.325 4.325 4.755 -0.430 RESID 56 (N): H 7.506 7.506 8.564 -1.058 RESID 57 (V): HA 4.191 4.191 4.169 0.022 RESID 57 (V): H 7.341 7.341 8.146 -0.805 RESID 58 (L): HA 3.798 3.798 4.221 -0.423 RESID 58 (L): H 8.220 8.220 8.345 -0.125 RESID 59 (W): HA 5.115 5.115 4.556 0.559 RESID 59 (W): H 7.973 7.973 9.086 -1.113 RESID 60 (D): HA 4.737 4.737 4.966 -0.229 RESID 60 (D): H 10.093 10.093 8.097 1.996 RESID 61 (E): HA 3.338 3.338 4.311 -0.973 RESID 61 (E): H 10.090 10.090 9.027 1.063 RESID 62 (N): HA 4.456 4.456 4.491 -0.035 RESID 62 (N): H 8.211 8.211 8.417 -0.206 RESID 63 (N): HA 4.550 4.550 4.470 0.080 RESID 63 (N): H 9.331 9.331 9.365 -0.034 RESID 64 (M): HA 4.321 4.321 4.203 0.118 RESID 64 (M): H 8.702 8.702 8.579 0.123 RESID 65 (S): HA 3.445 3.445 4.108 -0.663 RESID 65 (S): H 7.442 7.442 7.857 -0.415 RESID 66 (E): HA 3.857 3.857 4.022 -0.165 RESID 66 (E): H 7.574 7.574 7.390 0.184 RESID 67 (H): HA 4.279 4.279 3.670 0.609 RESID 67 (H): H 8.297 8.297 8.170 0.127 RESID 68 (L): HA 3.356 3.356 3.993 -0.637 RESID 68 (L): H 8.060 8.060 7.668 0.392 RESID 69 (T): HA 3.792 3.792 4.353 -0.561 RESID 69 (T): H 7.327 7.327 7.250 0.077 RESID 70 (N): HA 5.027 5.027 4.487 0.540 RESID 70 (N): H 6.715 6.715 8.943 -2.228 RESID 71 (P): HA 5.961 5.961 4.225 1.736 RESID 72 (A): HA 5.125 5.125 4.122 1.003 RESID 72 (A): H 9.052 9.052 8.477 0.575 RESID 73 (K): HA 4.569 4.569 4.117 0.452 RESID 73 (K): H 7.914 7.914 8.111 -0.197 RESID 74 (Y): HA 5.027 5.027 4.258 0.769 RESID 74 (Y): H 8.520 8.520 7.523 0.997 RESID 75 (I): HA 4.661 4.661 4.589 0.072 RESID 75 (I): H 9.542 9.542 8.199 1.343 RESID 76 (P): HA 5.127 5.127 4.714 0.413 RESID 77 (G): H 9.573 9.573 8.684 0.889 RESID 78 (T): HA 5.058 5.058 4.774 0.284 RESID 78 (T): H 9.274 9.274 7.661 1.613 RESID 79 (K): H 8.060 8.060 8.611 -0.551 RESID 80 (M): H 8.670 8.670 7.514 1.156 RESID 81 (A): H 8.060 8.060 8.583 -0.523 RESID 82 (F): HA 4.562 4.562 4.635 -0.073 RESID 82 (F): H 8.446 8.446 8.329 0.117 RESID 83 (G): H 7.142 7.142 7.739 -0.597 RESID 84 (G): H 8.211 8.211 8.075 0.136 RESID 85 (L): HA 4.255 4.255 4.597 -0.342 RESID 85 (L): H 8.160 8.160 8.338 -0.178 RESID 86 (K): HA 3.955 3.955 4.065 -0.110 RESID 86 (K): H 8.440 8.440 8.706 -0.266 RESID 87 (K): HA 4.370 4.370 4.420 -0.050 RESID 87 (K): H 8.800 8.800 8.021 0.779 RESID 88 (E): HA 3.426 3.426 4.030 -0.604 RESID 88 (E): H 8.971 8.971 9.056 -0.085 RESID 89 (K): HA 3.817 3.817 4.230 -0.413 RESID 89 (K): H 8.679 8.679 8.304 0.375 RESID 90 (D): HA 4.041 4.041 4.436 -0.395 RESID 90 (D): H 6.295 6.295 8.614 -2.319 RESID 91 (R): HA 3.281 3.281 4.058 -0.777 RESID 91 (R): H 7.285 7.285 7.544 -0.259 RESID 92 (N): HA 3.805 3.805 4.350 -0.545 RESID 92 (N): H 8.541 8.541 7.782 0.759 RESID 93 (D): HA 3.993 3.993 4.543 -0.550 RESID 93 (D): H 8.518 8.518 7.678 0.840 RESID 94 (L): HA 3.778 3.778 4.160 -0.382 RESID 94 (L): H 8.167 8.167 7.599 0.568 RESID 95 (I): HA 2.969 2.969 3.810 -0.841 RESID 95 (I): H 8.718 8.718 8.208 0.510 RESID 96 (T): HA 3.661 3.661 3.934 -0.273 RESID 96 (T): H 7.955 7.955 8.166 -0.211 RESID 97 (Y): HA 3.992 3.992 4.117 -0.125 RESID 97 (Y): H 7.619 7.619 7.739 -0.120 RESID 98 (L): HA 3.231 3.231 3.714 -0.483 RESID 98 (L): H 8.933 8.933 7.718 1.215 RESID 99 (K): HA 3.492 3.492 3.104 0.388 RESID 99 (K): H 8.454 8.454 8.520 -0.066 RESID 100 (K): HA 4.094 4.094 3.822 0.272 RESID 100 (K): H 6.501 6.501 7.680 -1.179 RESID 101 (A): HA 3.955 3.955 3.964 -0.009 RESID 101 (A): H 8.296 8.296 7.363 0.933 RESID 102 (T): H 7.330 7.330 7.304 0.026 N HA C CA CB H RESID -2 (K): ----- -0.532 ----- ----- ----- -1.357 RESID 2 (S): ----- ----- ----- ----- ----- 0.929 RESID 3 (A): ----- -0.596 ----- ----- ----- 0.520 RESID 4 (K): ----- 0.224 ----- ----- ----- -0.275 RESID 5 (K): ----- -0.063 ----- ----- ----- -0.188 RESID 6 (G): ----- ----- ----- ----- ----- 0.989 RESID 7 (A): ----- -1.174 ----- ----- ----- -0.590 RESID 8 (T): ----- -0.116 ----- ----- ----- -0.387 RESID 9 (L): ----- -0.294 ----- ----- ----- 0.236 RESID 10 (F): ----- -0.569 ----- ----- ----- -0.038 RESID 11 (K): ----- 0.274 ----- ----- ----- 0.416 RESID 12 (T): ----- 0.174 ----- ----- ----- -0.234 RESID 13 (R): ----- 0.012 ----- ----- ----- 0.344 RESID 14 (C): ----- -3.466 ----- ----- ----- -0.138 RESID 15 (L): ----- 1.764 ----- ----- ----- 0.383 RESID 16 (Q): ----- 0.616 ----- ----- ----- 1.556 RESID 17 (C): ----- 1.671 ----- ----- ----- 2.281 RESID 18 (H): ----- 3.925 ----- ----- ----- 2.372 RESID 19 (T): ----- 1.952 ----- ----- ----- 1.476 RESID 20 (V): ----- 1.067 ----- ----- ----- 0.704 RESID 21 (E): ----- -0.031 ----- ----- ----- 1.222 RESID 22 (K): ----- -0.221 ----- ----- ----- 0.380 RESID 23 (G): ----- ----- ----- ----- ----- 1.491 RESID 24 (G): ----- ----- ----- ----- ----- 0.805 RESID 25 (P): ----- 0.081 ----- ----- ----- ----- RESID 26 (H): ----- 0.436 ----- ----- ----- 0.567 RESID 27 (K): ----- 0.194 ----- ----- ----- 0.206 RESID 28 (V): ----- -0.410 ----- ----- ----- -1.059 RESID 29 (G): ----- ----- ----- ----- ----- -0.143 RESID 30 (P): ----- -0.248 ----- ----- ----- ----- RESID 31 (N): ----- 1.059 ----- ----- ----- 3.620 RESID 32 (L): ----- -0.055 ----- ----- ----- 1.013 RESID 33 (H): ----- -0.532 ----- ----- ----- -0.587 RESID 34 (G): ----- ----- ----- ----- ----- 0.279 RESID 35 (I): ----- -0.307 ----- ----- ----- -0.691 RESID 36 (F): ----- -0.620 ----- ----- ----- 0.120 RESID 37 (G): ----- ----- ----- ----- ----- -0.444 RESID 38 (R): ----- 0.024 ----- ----- ----- 0.401 RESID 39 (H): ----- 0.107 ----- ----- ----- -0.751 RESID 40 (S): ----- 0.227 ----- ----- ----- 0.207 RESID 41 (G): ----- ----- ----- ----- ----- 0.586 RESID 42 (Q): ----- ----- ----- ----- ----- 0.108 RESID 43 (A): ----- 0.104 ----- ----- ----- -0.478 RESID 44 (E): ----- 0.032 ----- ----- ----- -0.033 RESID 46 (Y): ----- -0.543 ----- ----- ----- -0.565 RESID 47 (S): ----- 0.106 ----- ----- ----- ----- RESID 48 (Y): ----- -0.496 ----- ----- ----- -0.508 RESID 49 (T): ----- -0.273 ----- ----- ----- 1.197 RESID 50 (D): ----- -0.024 ----- ----- ----- -0.294 RESID 51 (A): ----- 0.292 ----- ----- ----- -0.467 RESID 52 (N): ----- 0.090 ----- ----- ----- 0.568 RESID 53 (I): ----- 0.011 ----- ----- ----- -0.315 RESID 54 (K): ----- -0.155 ----- ----- ----- 0.950 RESID 55 (K): ----- -0.304 ----- ----- ----- -0.800 RESID 56 (N): ----- -0.430 ----- ----- ----- -1.058 RESID 57 (V): ----- 0.022 ----- ----- ----- -0.805 RESID 58 (L): ----- -0.423 ----- ----- ----- -0.125 RESID 59 (W): ----- 0.559 ----- ----- ----- -1.113 RESID 60 (D): ----- -0.229 ----- ----- ----- 1.996 RESID 61 (E): ----- -0.973 ----- ----- ----- 1.063 RESID 62 (N): ----- -0.035 ----- ----- ----- -0.206 RESID 63 (N): ----- 0.080 ----- ----- ----- -0.034 RESID 64 (M): ----- 0.118 ----- ----- ----- 0.123 RESID 65 (S): ----- -0.663 ----- ----- ----- -0.415 RESID 66 (E): ----- -0.165 ----- ----- ----- 0.184 RESID 67 (H): ----- 0.609 ----- ----- ----- 0.127 RESID 68 (L): ----- -0.637 ----- ----- ----- 0.392 RESID 69 (T): ----- -0.561 ----- ----- ----- 0.077 RESID 70 (N): ----- 0.540 ----- ----- ----- -2.228 RESID 71 (P): ----- 1.736 ----- ----- ----- ----- RESID 72 (A): ----- 1.003 ----- ----- ----- 0.575 RESID 73 (K): ----- 0.452 ----- ----- ----- -0.197 RESID 74 (Y): ----- 0.769 ----- ----- ----- 0.997 RESID 75 (I): ----- 0.072 ----- ----- ----- 1.343 RESID 76 (P): ----- 0.413 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.889 RESID 78 (T): ----- 0.284 ----- ----- ----- 1.613 RESID 79 (K): ----- ----- ----- ----- ----- -0.551 RESID 80 (M): ----- ----- ----- ----- ----- 1.156 RESID 81 (A): ----- ----- ----- ----- ----- -0.523 RESID 82 (F): ----- -0.073 ----- ----- ----- 0.117 RESID 83 (G): ----- ----- ----- ----- ----- -0.597 RESID 84 (G): ----- ----- ----- ----- ----- 0.136 RESID 85 (L): ----- -0.342 ----- ----- ----- -0.178 RESID 86 (K): ----- -0.110 ----- ----- ----- -0.266 RESID 87 (K): ----- -0.050 ----- ----- ----- 0.779 RESID 88 (E): ----- -0.604 ----- ----- ----- -0.085 RESID 89 (K): ----- -0.413 ----- ----- ----- 0.375 RESID 90 (D): ----- -0.395 ----- ----- ----- -2.319 RESID 91 (R): ----- -0.777 ----- ----- ----- -0.259 RESID 92 (N): ----- -0.545 ----- ----- ----- 0.759 RESID 93 (D): ----- -0.550 ----- ----- ----- 0.840 RESID 94 (L): ----- -0.382 ----- ----- ----- 0.568 RESID 95 (I): ----- -0.841 ----- ----- ----- 0.510 RESID 96 (T): ----- -0.273 ----- ----- ----- -0.211 RESID 97 (Y): ----- -0.125 ----- ----- ----- -0.120 RESID 98 (L): ----- -0.483 ----- ----- ----- 1.215 RESID 99 (K): ----- 0.388 ----- ----- ----- -0.066 RESID 100 (K): ----- 0.272 ----- ----- ----- -1.179 RESID 101 (A): ----- -0.009 ----- ----- ----- 0.933 RESID 102 (T): ----- ----- ----- ----- ----- 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.812 ppm Count: 86 Average Difference: -0.004 +/- 0.817 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.921 ppm Count: 97 Average Difference: -0.206 +/- 0.903 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.636 -0.377 RESID -3 (F): H 8.608 8.608 7.769 0.839 RESID -2 (K): HA 3.793 3.793 4.255 -0.462 RESID -2 (K): H 6.577 6.577 7.871 -1.294 RESID 2 (S): H 9.424 9.424 8.693 0.731 RESID 3 (A): HA 3.980 3.980 4.383 -0.404 RESID 3 (A): H 9.092 9.092 7.296 1.796 RESID 4 (K): HA 4.273 4.273 4.308 -0.035 RESID 4 (K): H 8.086 8.086 8.538 -0.452 RESID 5 (K): HA 4.050 4.050 3.985 0.065 RESID 5 (K): H 7.755 7.755 7.930 -0.175 RESID 6 (G): H 8.694 8.694 9.233 -0.539 RESID 7 (A): HA 2.346 2.346 3.329 -0.983 RESID 7 (A): H 7.999 7.999 7.773 0.226 RESID 8 (T): HA 3.898 3.898 3.988 -0.090 RESID 8 (T): H 7.203 7.203 7.469 -0.266 RESID 9 (L): HA 3.844 3.844 4.162 -0.318 RESID 9 (L): H 7.846 7.846 7.490 0.356 RESID 10 (F): HA 3.503 3.503 4.107 -0.604 RESID 10 (F): H 8.651 8.651 8.363 0.288 RESID 11 (K): HA 4.223 4.223 3.948 0.275 RESID 11 (K): H 8.365 8.365 8.411 -0.046 RESID 12 (T): HA 4.361 4.361 4.141 0.220 RESID 12 (T): H 7.959 7.959 8.362 -0.403 RESID 13 (R): HA 4.586 4.586 4.600 -0.014 RESID 13 (R): H 8.338 8.338 7.709 0.629 RESID 14 (C): HA 0.914 0.914 4.330 -3.416 RESID 14 (C): H 8.047 8.047 8.367 -0.320 RESID 15 (L): HA 6.118 6.118 4.295 1.823 RESID 15 (L): H 8.070 8.070 7.558 0.512 RESID 16 (Q): HA 4.658 4.658 3.989 0.669 RESID 16 (Q): H 10.022 10.022 8.373 1.649 RESID 17 (C): HA 6.188 6.188 4.464 1.724 RESID 17 (C): H 9.730 9.730 7.507 2.223 RESID 18 (H): HA 8.844 8.844 4.916 3.928 RESID 18 (H): H 11.098 11.098 8.588 2.510 RESID 19 (T): HA 6.298 6.298 4.376 1.922 RESID 19 (T): H 10.180 10.180 8.726 1.454 RESID 20 (V): HA 5.004 5.004 3.830 1.174 RESID 20 (V): H 8.927 8.927 8.162 0.765 RESID 21 (E): HA 4.619 4.619 4.173 0.446 RESID 21 (E): H 9.460 9.460 7.388 2.072 RESID 22 (K): HA 3.626 3.626 4.085 -0.459 RESID 22 (K): H 9.064 9.064 8.415 0.649 RESID 23 (G): H 9.543 9.543 7.762 1.781 RESID 24 (G): H 8.296 8.296 7.363 0.933 RESID 25 (P): HA 4.497 4.497 4.313 0.184 RESID 26 (H): HA 5.275 5.275 4.134 1.141 RESID 26 (H): H 8.931 8.931 7.935 0.996 RESID 27 (K): HA 4.670 4.670 4.066 0.604 RESID 27 (K): H 8.362 8.362 8.027 0.335 RESID 28 (V): HA 3.136 3.136 3.903 -0.767 RESID 28 (V): H 7.720 7.720 8.263 -0.543 RESID 29 (G): H 7.705 7.705 7.278 0.427 RESID 30 (P): HA 4.118 4.118 4.235 -0.117 RESID 31 (N): HA 5.917 5.917 4.684 1.233 RESID 31 (N): H 11.993 11.993 8.021 3.972 RESID 32 (L): HA 4.460 4.460 4.300 0.160 RESID 32 (L): H 9.445 9.445 8.249 1.196 RESID 33 (H): HA 4.106 4.106 4.334 -0.228 RESID 33 (H): H 8.051 8.051 8.367 -0.316 RESID 34 (G): H 9.066 9.066 8.522 0.544 RESID 35 (I): HA 3.561 3.561 3.812 -0.251 RESID 35 (I): H 7.068 7.068 7.944 -0.876 RESID 36 (F): HA 3.912 3.912 4.386 -0.474 RESID 36 (F): H 7.901 7.901 7.680 0.221 RESID 37 (G): H 8.766 8.766 9.210 -0.444 RESID 38 (R): HA 4.615 4.615 4.551 0.064 RESID 38 (R): H 7.962 7.962 7.557 0.405 RESID 39 (H): HA 5.062 5.062 4.841 0.221 RESID 39 (H): H 8.064 8.064 8.782 -0.718 RESID 40 (S): HA 4.601 4.601 4.459 0.142 RESID 40 (S): H 8.588 8.588 8.369 0.219 RESID 41 (G): H 8.930 8.930 8.529 0.401 RESID 42 (Q): H 7.865 7.865 7.819 0.046 RESID 43 (A): HA 4.336 4.336 4.324 0.012 RESID 43 (A): H 8.062 8.062 7.591 0.471 RESID 44 (E): HA 4.175 4.175 4.525 -0.350 RESID 44 (E): H 8.924 8.924 8.567 0.357 RESID 46 (Y): HA 3.845 3.845 4.704 -0.859 RESID 46 (Y): H 7.033 7.033 7.499 -0.466 RESID 47 (S): HA 4.283 4.283 4.733 -0.450 RESID 48 (Y): HA 4.242 4.242 4.783 -0.541 RESID 48 (Y): H 7.905 7.905 8.542 -0.637 RESID 49 (T): HA 4.124 4.124 4.388 -0.265 RESID 49 (T): H 9.712 9.712 8.465 1.247 RESID 50 (D): HA 4.261 4.261 4.336 -0.075 RESID 50 (D): H 8.682 8.682 8.992 -0.310 RESID 51 (A): HA 4.182 4.182 3.908 0.274 RESID 51 (A): H 7.802 7.802 8.384 -0.582 RESID 52 (N): HA 4.687 4.687 4.556 0.131 RESID 52 (N): H 8.422 8.422 7.662 0.760 RESID 53 (I): HA 3.680 3.680 3.906 -0.226 RESID 53 (I): H 7.686 7.686 7.889 -0.203 RESID 54 (K): HA 3.929 3.929 4.053 -0.124 RESID 54 (K): H 9.101 9.101 8.415 0.686 RESID 55 (K): HA 4.036 4.036 4.292 -0.256 RESID 55 (K): H 7.355 7.355 7.979 -0.624 RESID 56 (N): HA 4.325 4.325 4.451 -0.126 RESID 56 (N): H 7.506 7.506 8.596 -1.090 RESID 57 (V): HA 4.191 4.191 4.301 -0.110 RESID 57 (V): H 7.341 7.341 8.124 -0.783 RESID 58 (L): HA 3.798 3.798 4.216 -0.418 RESID 58 (L): H 8.220 8.220 8.278 -0.058 RESID 59 (W): HA 5.115 5.115 4.606 0.509 RESID 59 (W): H 7.973 7.973 8.948 -0.975 RESID 60 (D): HA 4.737 4.737 4.910 -0.173 RESID 60 (D): H 10.093 10.093 8.308 1.785 RESID 61 (E): HA 3.338 3.338 4.031 -0.693 RESID 61 (E): H 10.090 10.090 8.755 1.335 RESID 62 (N): HA 4.456 4.456 4.583 -0.127 RESID 62 (N): H 8.211 8.211 8.333 -0.122 RESID 63 (N): HA 4.550 4.550 4.503 0.047 RESID 63 (N): H 9.331 9.331 9.234 0.097 RESID 64 (M): HA 4.321 4.321 4.238 0.083 RESID 64 (M): H 8.702 8.702 8.477 0.225 RESID 65 (S): HA 3.445 3.445 4.183 -0.738 RESID 65 (S): H 7.442 7.442 7.865 -0.423 RESID 66 (E): HA 3.857 3.857 4.076 -0.219 RESID 66 (E): H 7.574 7.574 7.555 0.019 RESID 67 (H): HA 4.279 4.279 3.625 0.654 RESID 67 (H): H 8.297 8.297 7.777 0.520 RESID 68 (L): HA 3.356 3.356 4.005 -0.648 RESID 68 (L): H 8.060 8.060 7.964 0.096 RESID 69 (T): HA 3.792 3.792 4.357 -0.565 RESID 69 (T): H 7.327 7.327 7.288 0.039 RESID 70 (N): HA 5.027 5.027 4.473 0.554 RESID 70 (N): H 6.715 6.715 8.974 -2.259 RESID 71 (P): HA 5.961 5.961 4.262 1.699 RESID 72 (A): HA 5.125 5.125 4.125 1.000 RESID 72 (A): H 9.052 9.052 8.310 0.742 RESID 73 (K): HA 4.569 4.569 4.078 0.491 RESID 73 (K): H 7.914 7.914 8.125 -0.211 RESID 74 (Y): HA 5.027 5.027 4.322 0.705 RESID 74 (Y): H 8.520 8.520 7.479 1.041 RESID 75 (I): HA 4.661 4.661 4.568 0.093 RESID 75 (I): H 9.542 9.542 8.025 1.517 RESID 76 (P): HA 5.127 5.127 4.782 0.345 RESID 77 (G): H 9.573 9.573 8.649 0.924 RESID 78 (T): HA 5.058 5.058 4.687 0.371 RESID 78 (T): H 9.274 9.274 7.551 1.723 RESID 79 (K): H 8.060 8.060 8.638 -0.578 RESID 80 (M): H 8.670 8.670 7.573 1.097 RESID 81 (A): H 8.060 8.060 8.405 -0.345 RESID 82 (F): HA 4.562 4.562 4.506 0.056 RESID 82 (F): H 8.446 8.446 7.865 0.581 RESID 83 (G): H 7.142 7.142 7.862 -0.720 RESID 84 (G): H 8.211 8.211 8.132 0.079 RESID 85 (L): HA 4.255 4.255 4.573 -0.318 RESID 85 (L): H 8.160 8.160 8.366 -0.206 RESID 86 (K): HA 3.955 3.955 4.048 -0.093 RESID 86 (K): H 8.440 8.440 8.584 -0.144 RESID 87 (K): HA 4.370 4.370 4.379 -0.009 RESID 87 (K): H 8.800 8.800 8.088 0.712 RESID 88 (E): HA 3.426 3.426 4.059 -0.633 RESID 88 (E): H 8.971 8.971 9.059 -0.088 RESID 89 (K): HA 3.817 3.817 3.960 -0.143 RESID 89 (K): H 8.679 8.679 8.423 0.256 RESID 90 (D): HA 4.041 4.041 4.427 -0.386 RESID 90 (D): H 6.295 6.295 8.615 -2.320 RESID 91 (R): HA 3.281 3.281 4.067 -0.786 RESID 91 (R): H 7.285 7.285 7.534 -0.249 RESID 92 (N): HA 3.805 3.805 4.463 -0.658 RESID 92 (N): H 8.541 8.541 8.413 0.128 RESID 93 (D): HA 3.993 3.993 4.499 -0.506 RESID 93 (D): H 8.518 8.518 8.123 0.395 RESID 94 (L): HA 3.778 3.778 4.287 -0.509 RESID 94 (L): H 8.167 8.167 8.289 -0.122 RESID 95 (I): HA 2.969 2.969 3.876 -0.907 RESID 95 (I): H 8.718 8.718 7.767 0.951 RESID 96 (T): HA 3.661 3.661 3.987 -0.326 RESID 96 (T): H 7.955 7.955 8.103 -0.148 RESID 97 (Y): HA 3.992 3.992 4.107 -0.115 RESID 97 (Y): H 7.619 7.619 8.511 -0.892 RESID 98 (L): HA 3.231 3.231 3.693 -0.462 RESID 98 (L): H 8.933 8.933 7.753 1.180 RESID 99 (K): HA 3.492 3.492 2.885 0.607 RESID 99 (K): H 8.454 8.454 8.306 0.148 RESID 100 (K): HA 4.094 4.094 3.828 0.266 RESID 100 (K): H 6.501 6.501 7.592 -1.091 RESID 101 (A): HA 3.955 3.955 3.998 -0.043 RESID 101 (A): H 8.296 8.296 7.220 1.076 RESID 102 (T): H 7.330 7.330 7.489 -0.159 N HA C CA CB H RESID -2 (K): ----- -0.462 ----- ----- ----- -1.294 RESID 2 (S): ----- ----- ----- ----- ----- 0.731 RESID 3 (A): ----- -0.404 ----- ----- ----- 1.796 RESID 4 (K): ----- -0.035 ----- ----- ----- -0.452 RESID 5 (K): ----- 0.065 ----- ----- ----- -0.175 RESID 6 (G): ----- ----- ----- ----- ----- -0.539 RESID 7 (A): ----- -0.983 ----- ----- ----- 0.226 RESID 8 (T): ----- -0.090 ----- ----- ----- -0.266 RESID 9 (L): ----- -0.318 ----- ----- ----- 0.356 RESID 10 (F): ----- -0.604 ----- ----- ----- 0.288 RESID 11 (K): ----- 0.275 ----- ----- ----- -0.046 RESID 12 (T): ----- 0.220 ----- ----- ----- -0.403 RESID 13 (R): ----- -0.014 ----- ----- ----- 0.629 RESID 14 (C): ----- -3.416 ----- ----- ----- -0.320 RESID 15 (L): ----- 1.823 ----- ----- ----- 0.512 RESID 16 (Q): ----- 0.669 ----- ----- ----- 1.649 RESID 17 (C): ----- 1.724 ----- ----- ----- 2.223 RESID 18 (H): ----- 3.928 ----- ----- ----- 2.510 RESID 19 (T): ----- 1.922 ----- ----- ----- 1.454 RESID 20 (V): ----- 1.174 ----- ----- ----- 0.765 RESID 21 (E): ----- 0.446 ----- ----- ----- 2.072 RESID 22 (K): ----- -0.459 ----- ----- ----- 0.649 RESID 23 (G): ----- ----- ----- ----- ----- 1.781 RESID 24 (G): ----- ----- ----- ----- ----- 0.933 RESID 25 (P): ----- 0.184 ----- ----- ----- ----- RESID 26 (H): ----- 1.141 ----- ----- ----- 0.996 RESID 27 (K): ----- 0.604 ----- ----- ----- 0.335 RESID 28 (V): ----- -0.767 ----- ----- ----- -0.543 RESID 29 (G): ----- ----- ----- ----- ----- 0.427 RESID 30 (P): ----- -0.117 ----- ----- ----- ----- RESID 31 (N): ----- 1.233 ----- ----- ----- 3.972 RESID 32 (L): ----- 0.160 ----- ----- ----- 1.196 RESID 33 (H): ----- -0.228 ----- ----- ----- -0.316 RESID 34 (G): ----- ----- ----- ----- ----- 0.544 RESID 35 (I): ----- -0.251 ----- ----- ----- -0.876 RESID 36 (F): ----- -0.474 ----- ----- ----- 0.221 RESID 37 (G): ----- ----- ----- ----- ----- -0.444 RESID 38 (R): ----- 0.064 ----- ----- ----- 0.405 RESID 39 (H): ----- 0.221 ----- ----- ----- -0.718 RESID 40 (S): ----- 0.142 ----- ----- ----- 0.219 RESID 41 (G): ----- ----- ----- ----- ----- 0.401 RESID 42 (Q): ----- ----- ----- ----- ----- 0.046 RESID 43 (A): ----- 0.012 ----- ----- ----- 0.471 RESID 44 (E): ----- -0.350 ----- ----- ----- 0.357 RESID 46 (Y): ----- -0.859 ----- ----- ----- -0.466 RESID 47 (S): ----- -0.450 ----- ----- ----- ----- RESID 48 (Y): ----- -0.541 ----- ----- ----- -0.637 RESID 49 (T): ----- -0.265 ----- ----- ----- 1.247 RESID 50 (D): ----- -0.075 ----- ----- ----- -0.310 RESID 51 (A): ----- 0.274 ----- ----- ----- -0.582 RESID 52 (N): ----- 0.131 ----- ----- ----- 0.760 RESID 53 (I): ----- -0.226 ----- ----- ----- -0.203 RESID 54 (K): ----- -0.124 ----- ----- ----- 0.686 RESID 55 (K): ----- -0.256 ----- ----- ----- -0.624 RESID 56 (N): ----- -0.126 ----- ----- ----- -1.090 RESID 57 (V): ----- -0.110 ----- ----- ----- -0.783 RESID 58 (L): ----- -0.418 ----- ----- ----- -0.058 RESID 59 (W): ----- 0.509 ----- ----- ----- -0.975 RESID 60 (D): ----- -0.173 ----- ----- ----- 1.785 RESID 61 (E): ----- -0.693 ----- ----- ----- 1.335 RESID 62 (N): ----- -0.127 ----- ----- ----- -0.122 RESID 63 (N): ----- 0.047 ----- ----- ----- 0.097 RESID 64 (M): ----- 0.083 ----- ----- ----- 0.225 RESID 65 (S): ----- -0.738 ----- ----- ----- -0.423 RESID 66 (E): ----- -0.219 ----- ----- ----- 0.019 RESID 67 (H): ----- 0.654 ----- ----- ----- 0.520 RESID 68 (L): ----- -0.648 ----- ----- ----- 0.096 RESID 69 (T): ----- -0.565 ----- ----- ----- 0.039 RESID 70 (N): ----- 0.554 ----- ----- ----- -2.259 RESID 71 (P): ----- 1.699 ----- ----- ----- ----- RESID 72 (A): ----- 1.000 ----- ----- ----- 0.742 RESID 73 (K): ----- 0.491 ----- ----- ----- -0.211 RESID 74 (Y): ----- 0.705 ----- ----- ----- 1.041 RESID 75 (I): ----- 0.093 ----- ----- ----- 1.517 RESID 76 (P): ----- 0.345 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.924 RESID 78 (T): ----- 0.371 ----- ----- ----- 1.723 RESID 79 (K): ----- ----- ----- ----- ----- -0.578 RESID 80 (M): ----- ----- ----- ----- ----- 1.097 RESID 81 (A): ----- ----- ----- ----- ----- -0.345 RESID 82 (F): ----- 0.056 ----- ----- ----- 0.581 RESID 83 (G): ----- ----- ----- ----- ----- -0.720 RESID 84 (G): ----- ----- ----- ----- ----- 0.079 RESID 85 (L): ----- -0.318 ----- ----- ----- -0.206 RESID 86 (K): ----- -0.093 ----- ----- ----- -0.144 RESID 87 (K): ----- -0.009 ----- ----- ----- 0.712 RESID 88 (E): ----- -0.633 ----- ----- ----- -0.088 RESID 89 (K): ----- -0.143 ----- ----- ----- 0.256 RESID 90 (D): ----- -0.386 ----- ----- ----- -2.320 RESID 91 (R): ----- -0.786 ----- ----- ----- -0.249 RESID 92 (N): ----- -0.658 ----- ----- ----- 0.128 RESID 93 (D): ----- -0.506 ----- ----- ----- 0.395 RESID 94 (L): ----- -0.509 ----- ----- ----- -0.122 RESID 95 (I): ----- -0.907 ----- ----- ----- 0.951 RESID 96 (T): ----- -0.326 ----- ----- ----- -0.148 RESID 97 (Y): ----- -0.115 ----- ----- ----- -0.892 RESID 98 (L): ----- -0.462 ----- ----- ----- 1.180 RESID 99 (K): ----- 0.607 ----- ----- ----- 0.148 RESID 100 (K): ----- 0.266 ----- ----- ----- -1.091 RESID 101 (A): ----- -0.043 ----- ----- ----- 1.076 RESID 102 (T): ----- ----- ----- ----- ----- -0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.829 ppm Count: 86 Average Difference: -0.024 +/- 0.834 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.986 ppm Count: 97 Average Difference: -0.270 +/- 0.953 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.603 -0.344 RESID -3 (F): H 8.608 8.608 7.949 0.659 RESID -2 (K): HA 3.793 3.793 4.485 -0.692 RESID -2 (K): H 6.577 6.577 7.584 -1.007 RESID 2 (S): H 9.424 9.424 8.837 0.587 RESID 3 (A): HA 3.980 3.980 4.190 -0.210 RESID 3 (A): H 9.092 9.092 7.854 1.238 RESID 4 (K): HA 4.273 4.273 3.934 0.339 RESID 4 (K): H 8.086 8.086 8.327 -0.241 RESID 5 (K): HA 4.050 4.050 4.149 -0.099 RESID 5 (K): H 7.755 7.755 7.440 0.315 RESID 6 (G): H 8.694 8.694 8.498 0.196 RESID 7 (A): HA 2.346 2.346 3.318 -0.972 RESID 7 (A): H 7.999 7.999 8.379 -0.380 RESID 8 (T): HA 3.898 3.898 4.011 -0.113 RESID 8 (T): H 7.203 7.203 7.510 -0.307 RESID 9 (L): HA 3.844 3.844 4.084 -0.240 RESID 9 (L): H 7.846 7.846 8.482 -0.636 RESID 10 (F): HA 3.503 3.503 4.075 -0.572 RESID 10 (F): H 8.651 8.651 8.611 0.040 RESID 11 (K): HA 4.223 4.223 3.933 0.290 RESID 11 (K): H 8.365 8.365 7.926 0.439 RESID 12 (T): HA 4.361 4.361 4.157 0.204 RESID 12 (T): H 7.959 7.959 8.145 -0.186 RESID 13 (R): HA 4.586 4.586 4.603 -0.017 RESID 13 (R): H 8.338 8.338 7.679 0.659 RESID 14 (C): HA 0.914 0.914 4.378 -3.464 RESID 14 (C): H 8.047 8.047 8.187 -0.140 RESID 15 (L): HA 6.118 6.118 4.391 1.727 RESID 15 (L): H 8.070 8.070 7.663 0.407 RESID 16 (Q): HA 4.658 4.658 4.005 0.653 RESID 16 (Q): H 10.022 10.022 8.437 1.585 RESID 17 (C): HA 6.188 6.188 4.478 1.710 RESID 17 (C): H 9.730 9.730 7.552 2.178 RESID 18 (H): HA 8.844 8.844 4.926 3.918 RESID 18 (H): H 11.098 11.098 8.707 2.391 RESID 19 (T): HA 6.298 6.298 4.452 1.846 RESID 19 (T): H 10.180 10.180 8.760 1.420 RESID 20 (V): HA 5.004 5.004 3.915 1.089 RESID 20 (V): H 8.927 8.927 8.170 0.757 RESID 21 (E): HA 4.619 4.619 4.403 0.216 RESID 21 (E): H 9.460 9.460 7.324 2.136 RESID 22 (K): HA 3.626 3.626 3.620 0.006 RESID 22 (K): H 9.064 9.064 8.446 0.618 RESID 23 (G): H 9.543 9.543 8.203 1.340 RESID 24 (G): H 8.296 8.296 7.715 0.581 RESID 25 (P): HA 4.497 4.497 4.339 0.158 RESID 26 (H): HA 5.275 5.275 4.901 0.374 RESID 26 (H): H 8.931 8.931 8.479 0.452 RESID 27 (K): HA 4.670 4.670 4.524 0.146 RESID 27 (K): H 8.362 8.362 8.287 0.075 RESID 28 (V): HA 3.136 3.136 3.555 -0.419 RESID 28 (V): H 7.720 7.720 8.817 -1.097 RESID 29 (G): H 7.705 7.705 7.762 -0.057 RESID 30 (P): HA 4.118 4.118 4.326 -0.208 RESID 31 (N): HA 5.917 5.917 4.771 1.146 RESID 31 (N): H 11.993 11.993 8.459 3.534 RESID 32 (L): HA 4.460 4.460 4.257 0.203 RESID 32 (L): H 9.445 9.445 8.645 0.800 RESID 33 (H): HA 4.106 4.106 4.272 -0.166 RESID 33 (H): H 8.051 8.051 8.365 -0.314 RESID 34 (G): H 9.066 9.066 7.095 1.971 RESID 35 (I): HA 3.561 3.561 4.270 -0.709 RESID 35 (I): H 7.068 7.068 7.251 -0.183 RESID 36 (F): HA 3.912 3.912 4.405 -0.493 RESID 36 (F): H 7.901 7.901 7.746 0.155 RESID 37 (G): H 8.766 8.766 9.071 -0.305 RESID 38 (R): HA 4.615 4.615 4.654 -0.039 RESID 38 (R): H 7.962 7.962 7.314 0.648 RESID 39 (H): HA 5.062 5.062 5.055 0.007 RESID 39 (H): H 8.064 8.064 8.257 -0.193 RESID 40 (S): HA 4.601 4.601 4.261 0.340 RESID 40 (S): H 8.588 8.588 8.825 -0.237 RESID 41 (G): H 8.930 8.930 8.389 0.541 RESID 42 (Q): H 7.865 7.865 8.291 -0.426 RESID 43 (A): HA 4.336 4.336 4.152 0.184 RESID 43 (A): H 8.062 8.062 7.810 0.252 RESID 44 (E): HA 4.175 4.175 4.028 0.147 RESID 44 (E): H 8.924 8.924 7.783 1.141 RESID 46 (Y): HA 3.845 3.845 4.427 -0.582 RESID 46 (Y): H 7.033 7.033 7.482 -0.449 RESID 47 (S): HA 4.283 4.283 4.104 0.179 RESID 48 (Y): HA 4.242 4.242 4.739 -0.497 RESID 48 (Y): H 7.905 7.905 8.300 -0.395 RESID 49 (T): HA 4.124 4.124 4.363 -0.239 RESID 49 (T): H 9.712 9.712 8.517 1.195 RESID 50 (D): HA 4.261 4.261 4.260 0.001 RESID 50 (D): H 8.682 8.682 8.988 -0.306 RESID 51 (A): HA 4.182 4.182 3.965 0.217 RESID 51 (A): H 7.802 7.802 8.325 -0.523 RESID 52 (N): HA 4.687 4.687 4.630 0.057 RESID 52 (N): H 8.422 8.422 8.004 0.418 RESID 53 (I): HA 3.680 3.680 3.671 0.009 RESID 53 (I): H 7.686 7.686 7.747 -0.061 RESID 54 (K): HA 3.929 3.929 4.072 -0.143 RESID 54 (K): H 9.101 9.101 8.240 0.861 RESID 55 (K): HA 4.036 4.036 4.387 -0.351 RESID 55 (K): H 7.355 7.355 7.650 -0.295 RESID 56 (N): HA 4.325 4.325 4.683 -0.358 RESID 56 (N): H 7.506 7.506 8.493 -0.987 RESID 57 (V): HA 4.191 4.191 4.088 0.103 RESID 57 (V): H 7.341 7.341 8.307 -0.966 RESID 58 (L): HA 3.798 3.798 4.134 -0.336 RESID 58 (L): H 8.220 8.220 8.182 0.038 RESID 59 (W): HA 5.115 5.115 4.592 0.523 RESID 59 (W): H 7.973 7.973 8.497 -0.524 RESID 60 (D): HA 4.737 4.737 4.930 -0.193 RESID 60 (D): H 10.093 10.093 8.367 1.726 RESID 61 (E): HA 3.338 3.338 4.173 -0.835 RESID 61 (E): H 10.090 10.090 8.841 1.249 RESID 62 (N): HA 4.456 4.456 4.589 -0.133 RESID 62 (N): H 8.211 8.211 8.476 -0.265 RESID 63 (N): HA 4.550 4.550 4.527 0.023 RESID 63 (N): H 9.331 9.331 8.428 0.903 RESID 64 (M): HA 4.321 4.321 4.231 0.090 RESID 64 (M): H 8.702 8.702 8.896 -0.194 RESID 65 (S): HA 3.445 3.445 4.188 -0.743 RESID 65 (S): H 7.442 7.442 7.980 -0.538 RESID 66 (E): HA 3.857 3.857 4.140 -0.283 RESID 66 (E): H 7.574 7.574 7.886 -0.312 RESID 67 (H): HA 4.279 4.279 4.215 0.064 RESID 67 (H): H 8.297 8.297 7.859 0.438 RESID 68 (L): HA 3.356 3.356 4.235 -0.879 RESID 68 (L): H 8.060 8.060 7.837 0.223 RESID 69 (T): HA 3.792 3.792 4.363 -0.571 RESID 69 (T): H 7.327 7.327 7.201 0.126 RESID 70 (N): HA 5.027 5.027 4.472 0.555 RESID 70 (N): H 6.715 6.715 8.926 -2.211 RESID 71 (P): HA 5.961 5.961 4.246 1.715 RESID 72 (A): HA 5.125 5.125 4.109 1.016 RESID 72 (A): H 9.052 9.052 8.419 0.633 RESID 73 (K): HA 4.569 4.569 4.023 0.546 RESID 73 (K): H 7.914 7.914 7.878 0.036 RESID 74 (Y): HA 5.027 5.027 4.197 0.830 RESID 74 (Y): H 8.520 8.520 7.471 1.049 RESID 75 (I): HA 4.661 4.661 4.661 0.000 RESID 75 (I): H 9.542 9.542 7.483 2.059 RESID 76 (P): HA 5.127 5.127 4.371 0.756 RESID 77 (G): H 9.573 9.573 8.016 1.557 RESID 78 (T): HA 5.058 5.058 4.223 0.835 RESID 78 (T): H 9.274 9.274 8.125 1.149 RESID 79 (K): H 8.060 8.060 8.636 -0.576 RESID 80 (M): H 8.670 8.670 7.894 0.776 RESID 81 (A): H 8.060 8.060 8.803 -0.743 RESID 82 (F): HA 4.562 4.562 4.546 0.016 RESID 82 (F): H 8.446 8.446 7.938 0.508 RESID 83 (G): H 7.142 7.142 7.633 -0.491 RESID 84 (G): H 8.211 8.211 8.057 0.154 RESID 85 (L): HA 4.255 4.255 4.622 -0.367 RESID 85 (L): H 8.160 8.160 7.950 0.210 RESID 86 (K): HA 3.955 3.955 4.087 -0.132 RESID 86 (K): H 8.440 8.440 8.704 -0.264 RESID 87 (K): HA 4.370 4.370 4.405 -0.035 RESID 87 (K): H 8.800 8.800 8.152 0.648 RESID 88 (E): HA 3.426 3.426 4.039 -0.613 RESID 88 (E): H 8.971 8.971 9.030 -0.059 RESID 89 (K): HA 3.817 3.817 3.969 -0.152 RESID 89 (K): H 8.679 8.679 8.352 0.327 RESID 90 (D): HA 4.041 4.041 4.433 -0.392 RESID 90 (D): H 6.295 6.295 8.482 -2.187 RESID 91 (R): HA 3.281 3.281 3.969 -0.688 RESID 91 (R): H 7.285 7.285 7.536 -0.251 RESID 92 (N): HA 3.805 3.805 4.464 -0.659 RESID 92 (N): H 8.541 8.541 8.038 0.503 RESID 93 (D): HA 3.993 3.993 4.449 -0.456 RESID 93 (D): H 8.518 8.518 7.653 0.865 RESID 94 (L): HA 3.778 3.778 4.185 -0.407 RESID 94 (L): H 8.167 8.167 8.116 0.051 RESID 95 (I): HA 2.969 2.969 3.787 -0.818 RESID 95 (I): H 8.718 8.718 7.827 0.891 RESID 96 (T): HA 3.661 3.661 3.921 -0.260 RESID 96 (T): H 7.955 7.955 8.110 -0.155 RESID 97 (Y): HA 3.992 3.992 4.071 -0.079 RESID 97 (Y): H 7.619 7.619 8.110 -0.491 RESID 98 (L): HA 3.231 3.231 3.720 -0.489 RESID 98 (L): H 8.933 8.933 7.670 1.263 RESID 99 (K): HA 3.492 3.492 2.932 0.560 RESID 99 (K): H 8.454 8.454 8.442 0.012 RESID 100 (K): HA 4.094 4.094 3.863 0.231 RESID 100 (K): H 6.501 6.501 7.666 -1.165 RESID 101 (A): HA 3.955 3.955 4.047 -0.092 RESID 101 (A): H 8.296 8.296 7.422 0.874 RESID 102 (T): H 7.330 7.330 7.551 -0.221 N HA C CA CB H RESID -2 (K): ----- -0.692 ----- ----- ----- -1.007 RESID 2 (S): ----- ----- ----- ----- ----- 0.587 RESID 3 (A): ----- -0.210 ----- ----- ----- 1.238 RESID 4 (K): ----- 0.339 ----- ----- ----- -0.241 RESID 5 (K): ----- -0.099 ----- ----- ----- 0.315 RESID 6 (G): ----- ----- ----- ----- ----- 0.196 RESID 7 (A): ----- -0.972 ----- ----- ----- -0.380 RESID 8 (T): ----- -0.113 ----- ----- ----- -0.307 RESID 9 (L): ----- -0.240 ----- ----- ----- -0.636 RESID 10 (F): ----- -0.572 ----- ----- ----- 0.040 RESID 11 (K): ----- 0.290 ----- ----- ----- 0.439 RESID 12 (T): ----- 0.204 ----- ----- ----- -0.186 RESID 13 (R): ----- -0.017 ----- ----- ----- 0.659 RESID 14 (C): ----- -3.464 ----- ----- ----- -0.140 RESID 15 (L): ----- 1.727 ----- ----- ----- 0.407 RESID 16 (Q): ----- 0.653 ----- ----- ----- 1.585 RESID 17 (C): ----- 1.710 ----- ----- ----- 2.178 RESID 18 (H): ----- 3.918 ----- ----- ----- 2.391 RESID 19 (T): ----- 1.846 ----- ----- ----- 1.420 RESID 20 (V): ----- 1.089 ----- ----- ----- 0.757 RESID 21 (E): ----- 0.216 ----- ----- ----- 2.136 RESID 22 (K): ----- 0.006 ----- ----- ----- 0.618 RESID 23 (G): ----- ----- ----- ----- ----- 1.340 RESID 24 (G): ----- ----- ----- ----- ----- 0.581 RESID 25 (P): ----- 0.158 ----- ----- ----- ----- RESID 26 (H): ----- 0.374 ----- ----- ----- 0.452 RESID 27 (K): ----- 0.146 ----- ----- ----- 0.075 RESID 28 (V): ----- -0.419 ----- ----- ----- -1.097 RESID 29 (G): ----- ----- ----- ----- ----- -0.057 RESID 30 (P): ----- -0.208 ----- ----- ----- ----- RESID 31 (N): ----- 1.146 ----- ----- ----- 3.534 RESID 32 (L): ----- 0.203 ----- ----- ----- 0.800 RESID 33 (H): ----- -0.166 ----- ----- ----- -0.314 RESID 34 (G): ----- ----- ----- ----- ----- 1.971 RESID 35 (I): ----- -0.709 ----- ----- ----- -0.183 RESID 36 (F): ----- -0.493 ----- ----- ----- 0.155 RESID 37 (G): ----- ----- ----- ----- ----- -0.305 RESID 38 (R): ----- -0.039 ----- ----- ----- 0.648 RESID 39 (H): ----- 0.007 ----- ----- ----- -0.193 RESID 40 (S): ----- 0.340 ----- ----- ----- -0.237 RESID 41 (G): ----- ----- ----- ----- ----- 0.541 RESID 42 (Q): ----- ----- ----- ----- ----- -0.426 RESID 43 (A): ----- 0.184 ----- ----- ----- 0.252 RESID 44 (E): ----- 0.147 ----- ----- ----- 1.141 RESID 46 (Y): ----- -0.582 ----- ----- ----- -0.449 RESID 47 (S): ----- 0.179 ----- ----- ----- ----- RESID 48 (Y): ----- -0.497 ----- ----- ----- -0.395 RESID 49 (T): ----- -0.239 ----- ----- ----- 1.195 RESID 50 (D): ----- 0.001 ----- ----- ----- -0.306 RESID 51 (A): ----- 0.217 ----- ----- ----- -0.523 RESID 52 (N): ----- 0.057 ----- ----- ----- 0.418 RESID 53 (I): ----- 0.009 ----- ----- ----- -0.061 RESID 54 (K): ----- -0.143 ----- ----- ----- 0.861 RESID 55 (K): ----- -0.351 ----- ----- ----- -0.295 RESID 56 (N): ----- -0.358 ----- ----- ----- -0.987 RESID 57 (V): ----- 0.103 ----- ----- ----- -0.966 RESID 58 (L): ----- -0.336 ----- ----- ----- 0.038 RESID 59 (W): ----- 0.523 ----- ----- ----- -0.524 RESID 60 (D): ----- -0.193 ----- ----- ----- 1.726 RESID 61 (E): ----- -0.835 ----- ----- ----- 1.249 RESID 62 (N): ----- -0.133 ----- ----- ----- -0.265 RESID 63 (N): ----- 0.023 ----- ----- ----- 0.903 RESID 64 (M): ----- 0.090 ----- ----- ----- -0.194 RESID 65 (S): ----- -0.743 ----- ----- ----- -0.538 RESID 66 (E): ----- -0.283 ----- ----- ----- -0.312 RESID 67 (H): ----- 0.064 ----- ----- ----- 0.438 RESID 68 (L): ----- -0.879 ----- ----- ----- 0.223 RESID 69 (T): ----- -0.571 ----- ----- ----- 0.126 RESID 70 (N): ----- 0.555 ----- ----- ----- -2.211 RESID 71 (P): ----- 1.715 ----- ----- ----- ----- RESID 72 (A): ----- 1.016 ----- ----- ----- 0.633 RESID 73 (K): ----- 0.546 ----- ----- ----- 0.036 RESID 74 (Y): ----- 0.830 ----- ----- ----- 1.049 RESID 75 (I): ----- 0.000 ----- ----- ----- 2.059 RESID 76 (P): ----- 0.756 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 1.557 RESID 78 (T): ----- 0.835 ----- ----- ----- 1.149 RESID 79 (K): ----- ----- ----- ----- ----- -0.576 RESID 80 (M): ----- ----- ----- ----- ----- 0.776 RESID 81 (A): ----- ----- ----- ----- ----- -0.743 RESID 82 (F): ----- 0.016 ----- ----- ----- 0.508 RESID 83 (G): ----- ----- ----- ----- ----- -0.491 RESID 84 (G): ----- ----- ----- ----- ----- 0.154 RESID 85 (L): ----- -0.367 ----- ----- ----- 0.210 RESID 86 (K): ----- -0.132 ----- ----- ----- -0.264 RESID 87 (K): ----- -0.035 ----- ----- ----- 0.648 RESID 88 (E): ----- -0.613 ----- ----- ----- -0.059 RESID 89 (K): ----- -0.152 ----- ----- ----- 0.327 RESID 90 (D): ----- -0.392 ----- ----- ----- -2.187 RESID 91 (R): ----- -0.688 ----- ----- ----- -0.251 RESID 92 (N): ----- -0.659 ----- ----- ----- 0.503 RESID 93 (D): ----- -0.456 ----- ----- ----- 0.865 RESID 94 (L): ----- -0.407 ----- ----- ----- 0.051 RESID 95 (I): ----- -0.818 ----- ----- ----- 0.891 RESID 96 (T): ----- -0.260 ----- ----- ----- -0.155 RESID 97 (Y): ----- -0.079 ----- ----- ----- -0.491 RESID 98 (L): ----- -0.489 ----- ----- ----- 1.263 RESID 99 (K): ----- 0.560 ----- ----- ----- 0.012 RESID 100 (K): ----- 0.231 ----- ----- ----- -1.165 RESID 101 (A): ----- -0.092 ----- ----- ----- 0.874 RESID 102 (T): ----- ----- ----- ----- ----- -0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.814 ppm Count: 86 Average Difference: -0.029 +/- 0.819 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.952 ppm Count: 97 Average Difference: -0.284 +/- 0.913 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.573 -0.314 RESID -3 (F): H 8.608 8.608 7.638 0.970 RESID -2 (K): HA 3.793 3.793 4.291 -0.498 RESID -2 (K): H 6.577 6.577 7.876 -1.299 RESID 2 (S): H 9.424 9.424 8.810 0.614 RESID 3 (A): HA 3.980 3.980 4.225 -0.245 RESID 3 (A): H 9.092 9.092 8.739 0.353 RESID 4 (K): HA 4.273 4.273 3.989 0.284 RESID 4 (K): H 8.086 8.086 8.333 -0.247 RESID 5 (K): HA 4.050 4.050 4.087 -0.037 RESID 5 (K): H 7.755 7.755 8.462 -0.707 RESID 6 (G): H 8.694 8.694 8.236 0.458 RESID 7 (A): HA 2.346 2.346 3.393 -1.047 RESID 7 (A): H 7.999 7.999 8.517 -0.518 RESID 8 (T): HA 3.898 3.898 4.020 -0.122 RESID 8 (T): H 7.203 7.203 7.516 -0.313 RESID 9 (L): HA 3.844 3.844 4.181 -0.337 RESID 9 (L): H 7.846 7.846 7.781 0.065 RESID 10 (F): HA 3.503 3.503 4.070 -0.567 RESID 10 (F): H 8.651 8.651 8.678 -0.027 RESID 11 (K): HA 4.223 4.223 3.946 0.277 RESID 11 (K): H 8.365 8.365 8.253 0.112 RESID 12 (T): HA 4.361 4.361 4.150 0.211 RESID 12 (T): H 7.959 7.959 8.339 -0.380 RESID 13 (R): HA 4.586 4.586 4.623 -0.037 RESID 13 (R): H 8.338 8.338 7.679 0.659 RESID 14 (C): HA 0.914 0.914 4.343 -3.429 RESID 14 (C): H 8.047 8.047 8.291 -0.244 RESID 15 (L): HA 6.118 6.118 4.324 1.794 RESID 15 (L): H 8.070 8.070 7.600 0.470 RESID 16 (Q): HA 4.658 4.658 3.975 0.683 RESID 16 (Q): H 10.022 10.022 8.349 1.673 RESID 17 (C): HA 6.188 6.188 4.430 1.758 RESID 17 (C): H 9.730 9.730 7.365 2.365 RESID 18 (H): HA 8.844 8.844 4.911 3.933 RESID 18 (H): H 11.098 11.098 8.518 2.580 RESID 19 (T): HA 6.298 6.298 4.330 1.968 RESID 19 (T): H 10.180 10.180 8.678 1.502 RESID 20 (V): HA 5.004 5.004 3.968 1.036 RESID 20 (V): H 8.927 8.927 8.235 0.692 RESID 21 (E): HA 4.619 4.619 4.457 0.162 RESID 21 (E): H 9.460 9.460 7.298 2.162 RESID 22 (K): HA 3.626 3.626 3.754 -0.128 RESID 22 (K): H 9.064 9.064 8.522 0.542 RESID 23 (G): H 9.543 9.543 7.614 1.929 RESID 24 (G): H 8.296 8.296 7.231 1.065 RESID 25 (P): HA 4.497 4.497 4.283 0.214 RESID 26 (H): HA 5.275 5.275 4.136 1.139 RESID 26 (H): H 8.931 8.931 7.790 1.141 RESID 27 (K): HA 4.670 4.670 4.086 0.584 RESID 27 (K): H 8.362 8.362 8.046 0.316 RESID 28 (V): HA 3.136 3.136 3.896 -0.760 RESID 28 (V): H 7.720 7.720 8.265 -0.545 RESID 29 (G): H 7.705 7.705 7.342 0.363 RESID 30 (P): HA 4.118 4.118 4.115 0.003 RESID 31 (N): HA 5.917 5.917 4.768 1.149 RESID 31 (N): H 11.993 11.993 8.312 3.681 RESID 32 (L): HA 4.460 4.460 4.498 -0.038 RESID 32 (L): H 9.445 9.445 8.293 1.152 RESID 33 (H): HA 4.106 4.106 4.668 -0.562 RESID 33 (H): H 8.051 8.051 8.665 -0.614 RESID 34 (G): H 9.066 9.066 8.634 0.432 RESID 35 (I): HA 3.561 3.561 3.929 -0.368 RESID 35 (I): H 7.068 7.068 7.911 -0.843 RESID 36 (F): HA 3.912 3.912 4.299 -0.387 RESID 36 (F): H 7.901 7.901 7.626 0.275 RESID 37 (G): H 8.766 8.766 9.231 -0.465 RESID 38 (R): HA 4.615 4.615 4.578 0.037 RESID 38 (R): H 7.962 7.962 7.601 0.361 RESID 39 (H): HA 5.062 5.062 4.783 0.279 RESID 39 (H): H 8.064 8.064 8.779 -0.715 RESID 40 (S): HA 4.601 4.601 4.528 0.073 RESID 40 (S): H 8.588 8.588 8.115 0.473 RESID 41 (G): H 8.930 8.930 8.421 0.509 RESID 42 (Q): H 7.865 7.865 7.739 0.126 RESID 43 (A): HA 4.336 4.336 4.327 0.009 RESID 43 (A): H 8.062 8.062 7.574 0.488 RESID 44 (E): HA 4.175 4.175 4.545 -0.370 RESID 44 (E): H 8.924 8.924 8.517 0.407 RESID 46 (Y): HA 3.845 3.845 4.522 -0.677 RESID 46 (Y): H 7.033 7.033 7.406 -0.373 RESID 47 (S): HA 4.283 4.283 4.533 -0.250 RESID 48 (Y): HA 4.242 4.242 4.764 -0.522 RESID 48 (Y): H 7.905 7.905 8.525 -0.620 RESID 49 (T): HA 4.124 4.124 4.416 -0.292 RESID 49 (T): H 9.712 9.712 8.481 1.231 RESID 50 (D): HA 4.261 4.261 4.278 -0.017 RESID 50 (D): H 8.682 8.682 8.950 -0.268 RESID 51 (A): HA 4.182 4.182 3.856 0.326 RESID 51 (A): H 7.802 7.802 8.510 -0.708 RESID 52 (N): HA 4.687 4.687 4.583 0.104 RESID 52 (N): H 8.422 8.422 8.258 0.164 RESID 53 (I): HA 3.680 3.680 3.641 0.039 RESID 53 (I): H 7.686 7.686 7.647 0.039 RESID 54 (K): HA 3.929 3.929 4.092 -0.163 RESID 54 (K): H 9.101 9.101 8.409 0.692 RESID 55 (K): HA 4.036 4.036 4.404 -0.368 RESID 55 (K): H 7.355 7.355 7.887 -0.532 RESID 56 (N): HA 4.325 4.325 4.477 -0.152 RESID 56 (N): H 7.506 7.506 7.694 -0.188 RESID 57 (V): HA 4.191 4.191 4.252 -0.061 RESID 57 (V): H 7.341 7.341 7.834 -0.493 RESID 58 (L): HA 3.798 3.798 4.031 -0.233 RESID 58 (L): H 8.220 8.220 8.237 -0.017 RESID 59 (W): HA 5.115 5.115 4.592 0.523 RESID 59 (W): H 7.973 7.973 8.899 -0.926 RESID 60 (D): HA 4.737 4.737 4.879 -0.142 RESID 60 (D): H 10.093 10.093 8.342 1.751 RESID 61 (E): HA 3.338 3.338 4.075 -0.737 RESID 61 (E): H 10.090 10.090 8.955 1.135 RESID 62 (N): HA 4.456 4.456 4.572 -0.116 RESID 62 (N): H 8.211 8.211 8.410 -0.199 RESID 63 (N): HA 4.550 4.550 4.569 -0.019 RESID 63 (N): H 9.331 9.331 9.402 -0.071 RESID 64 (M): HA 4.321 4.321 4.291 0.030 RESID 64 (M): H 8.702 8.702 8.702 -0.000 RESID 65 (S): HA 3.445 3.445 4.205 -0.760 RESID 65 (S): H 7.442 7.442 7.891 -0.449 RESID 66 (E): HA 3.857 3.857 4.208 -0.351 RESID 66 (E): H 7.574 7.574 7.551 0.023 RESID 67 (H): HA 4.279 4.279 4.067 0.212 RESID 67 (H): H 8.297 8.297 7.882 0.415 RESID 68 (L): HA 3.356 3.356 4.167 -0.811 RESID 68 (L): H 8.060 8.060 7.902 0.158 RESID 69 (T): HA 3.792 3.792 4.141 -0.349 RESID 69 (T): H 7.327 7.327 7.832 -0.505 RESID 70 (N): HA 5.027 5.027 5.106 -0.079 RESID 70 (N): H 6.715 6.715 7.773 -1.058 RESID 71 (P): HA 5.961 5.961 3.969 1.992 RESID 72 (A): HA 5.125 5.125 4.062 1.063 RESID 72 (A): H 9.052 9.052 8.229 0.823 RESID 73 (K): HA 4.569 4.569 4.074 0.495 RESID 73 (K): H 7.914 7.914 8.263 -0.349 RESID 74 (Y): HA 5.027 5.027 4.272 0.755 RESID 74 (Y): H 8.520 8.520 7.522 0.998 RESID 75 (I): HA 4.661 4.661 4.797 -0.136 RESID 75 (I): H 9.542 9.542 7.650 1.892 RESID 76 (P): HA 5.127 5.127 4.627 0.500 RESID 77 (G): H 9.573 9.573 8.651 0.922 RESID 78 (T): HA 5.058 5.058 4.619 0.439 RESID 78 (T): H 9.274 9.274 7.589 1.685 RESID 79 (K): H 8.060 8.060 8.783 -0.723 RESID 80 (M): H 8.670 8.670 7.945 0.725 RESID 81 (A): H 8.060 8.060 8.628 -0.568 RESID 82 (F): HA 4.562 4.562 4.608 -0.046 RESID 82 (F): H 8.446 8.446 7.792 0.654 RESID 83 (G): H 7.142 7.142 7.907 -0.765 RESID 84 (G): H 8.211 8.211 8.055 0.156 RESID 85 (L): HA 4.255 4.255 4.640 -0.385 RESID 85 (L): H 8.160 8.160 8.065 0.095 RESID 86 (K): HA 3.955 3.955 4.093 -0.138 RESID 86 (K): H 8.440 8.440 8.649 -0.209 RESID 87 (K): HA 4.370 4.370 4.402 -0.032 RESID 87 (K): H 8.800 8.800 8.014 0.786 RESID 88 (E): HA 3.426 3.426 4.072 -0.646 RESID 88 (E): H 8.971 8.971 9.079 -0.108 RESID 89 (K): HA 3.817 3.817 3.985 -0.168 RESID 89 (K): H 8.679 8.679 8.333 0.346 RESID 90 (D): HA 4.041 4.041 4.468 -0.427 RESID 90 (D): H 6.295 6.295 8.481 -2.186 RESID 91 (R): HA 3.281 3.281 4.064 -0.783 RESID 91 (R): H 7.285 7.285 7.547 -0.262 RESID 92 (N): HA 3.805 3.805 4.522 -0.717 RESID 92 (N): H 8.541 8.541 8.513 0.028 RESID 93 (D): HA 3.993 3.993 4.504 -0.511 RESID 93 (D): H 8.518 8.518 7.786 0.732 RESID 94 (L): HA 3.778 3.778 4.079 -0.301 RESID 94 (L): H 8.167 8.167 8.267 -0.100 RESID 95 (I): HA 2.969 2.969 3.740 -0.771 RESID 95 (I): H 8.718 8.718 8.469 0.249 RESID 96 (T): HA 3.661 3.661 3.886 -0.225 RESID 96 (T): H 7.955 7.955 8.042 -0.087 RESID 97 (Y): HA 3.992 3.992 4.103 -0.111 RESID 97 (Y): H 7.619 7.619 7.942 -0.323 RESID 98 (L): HA 3.231 3.231 3.703 -0.472 RESID 98 (L): H 8.933 8.933 7.752 1.181 RESID 99 (K): HA 3.492 3.492 2.890 0.602 RESID 99 (K): H 8.454 8.454 8.355 0.099 RESID 100 (K): HA 4.094 4.094 3.835 0.259 RESID 100 (K): H 6.501 6.501 7.693 -1.192 RESID 101 (A): HA 3.955 3.955 4.076 -0.121 RESID 101 (A): H 8.296 8.296 7.286 1.010 RESID 102 (T): H 7.330 7.330 7.463 -0.133 N HA C CA CB H RESID -2 (K): ----- -0.498 ----- ----- ----- -1.299 RESID 2 (S): ----- ----- ----- ----- ----- 0.614 RESID 3 (A): ----- -0.245 ----- ----- ----- 0.353 RESID 4 (K): ----- 0.284 ----- ----- ----- -0.247 RESID 5 (K): ----- -0.037 ----- ----- ----- -0.707 RESID 6 (G): ----- ----- ----- ----- ----- 0.458 RESID 7 (A): ----- -1.047 ----- ----- ----- -0.518 RESID 8 (T): ----- -0.122 ----- ----- ----- -0.313 RESID 9 (L): ----- -0.337 ----- ----- ----- 0.065 RESID 10 (F): ----- -0.567 ----- ----- ----- -0.027 RESID 11 (K): ----- 0.277 ----- ----- ----- 0.112 RESID 12 (T): ----- 0.211 ----- ----- ----- -0.380 RESID 13 (R): ----- -0.037 ----- ----- ----- 0.659 RESID 14 (C): ----- -3.429 ----- ----- ----- -0.244 RESID 15 (L): ----- 1.794 ----- ----- ----- 0.470 RESID 16 (Q): ----- 0.683 ----- ----- ----- 1.673 RESID 17 (C): ----- 1.758 ----- ----- ----- 2.365 RESID 18 (H): ----- 3.933 ----- ----- ----- 2.580 RESID 19 (T): ----- 1.968 ----- ----- ----- 1.502 RESID 20 (V): ----- 1.036 ----- ----- ----- 0.692 RESID 21 (E): ----- 0.162 ----- ----- ----- 2.162 RESID 22 (K): ----- -0.128 ----- ----- ----- 0.542 RESID 23 (G): ----- ----- ----- ----- ----- 1.929 RESID 24 (G): ----- ----- ----- ----- ----- 1.065 RESID 25 (P): ----- 0.214 ----- ----- ----- ----- RESID 26 (H): ----- 1.139 ----- ----- ----- 1.141 RESID 27 (K): ----- 0.584 ----- ----- ----- 0.316 RESID 28 (V): ----- -0.760 ----- ----- ----- -0.545 RESID 29 (G): ----- ----- ----- ----- ----- 0.363 RESID 30 (P): ----- 0.003 ----- ----- ----- ----- RESID 31 (N): ----- 1.149 ----- ----- ----- 3.681 RESID 32 (L): ----- -0.038 ----- ----- ----- 1.152 RESID 33 (H): ----- -0.562 ----- ----- ----- -0.614 RESID 34 (G): ----- ----- ----- ----- ----- 0.432 RESID 35 (I): ----- -0.368 ----- ----- ----- -0.843 RESID 36 (F): ----- -0.387 ----- ----- ----- 0.275 RESID 37 (G): ----- ----- ----- ----- ----- -0.465 RESID 38 (R): ----- 0.037 ----- ----- ----- 0.361 RESID 39 (H): ----- 0.279 ----- ----- ----- -0.715 RESID 40 (S): ----- 0.073 ----- ----- ----- 0.473 RESID 41 (G): ----- ----- ----- ----- ----- 0.509 RESID 42 (Q): ----- ----- ----- ----- ----- 0.126 RESID 43 (A): ----- 0.009 ----- ----- ----- 0.488 RESID 44 (E): ----- -0.370 ----- ----- ----- 0.407 RESID 46 (Y): ----- -0.677 ----- ----- ----- -0.373 RESID 47 (S): ----- -0.250 ----- ----- ----- ----- RESID 48 (Y): ----- -0.522 ----- ----- ----- -0.620 RESID 49 (T): ----- -0.292 ----- ----- ----- 1.231 RESID 50 (D): ----- -0.017 ----- ----- ----- -0.268 RESID 51 (A): ----- 0.326 ----- ----- ----- -0.708 RESID 52 (N): ----- 0.104 ----- ----- ----- 0.164 RESID 53 (I): ----- 0.039 ----- ----- ----- 0.039 RESID 54 (K): ----- -0.163 ----- ----- ----- 0.692 RESID 55 (K): ----- -0.368 ----- ----- ----- -0.532 RESID 56 (N): ----- -0.152 ----- ----- ----- -0.188 RESID 57 (V): ----- -0.061 ----- ----- ----- -0.493 RESID 58 (L): ----- -0.233 ----- ----- ----- -0.017 RESID 59 (W): ----- 0.523 ----- ----- ----- -0.926 RESID 60 (D): ----- -0.142 ----- ----- ----- 1.751 RESID 61 (E): ----- -0.737 ----- ----- ----- 1.135 RESID 62 (N): ----- -0.116 ----- ----- ----- -0.199 RESID 63 (N): ----- -0.019 ----- ----- ----- -0.071 RESID 64 (M): ----- 0.030 ----- ----- ----- -0.000 RESID 65 (S): ----- -0.760 ----- ----- ----- -0.449 RESID 66 (E): ----- -0.351 ----- ----- ----- 0.023 RESID 67 (H): ----- 0.212 ----- ----- ----- 0.415 RESID 68 (L): ----- -0.811 ----- ----- ----- 0.158 RESID 69 (T): ----- -0.349 ----- ----- ----- -0.505 RESID 70 (N): ----- -0.079 ----- ----- ----- -1.058 RESID 71 (P): ----- 1.992 ----- ----- ----- ----- RESID 72 (A): ----- 1.063 ----- ----- ----- 0.823 RESID 73 (K): ----- 0.495 ----- ----- ----- -0.349 RESID 74 (Y): ----- 0.755 ----- ----- ----- 0.998 RESID 75 (I): ----- -0.136 ----- ----- ----- 1.892 RESID 76 (P): ----- 0.500 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.922 RESID 78 (T): ----- 0.439 ----- ----- ----- 1.685 RESID 79 (K): ----- ----- ----- ----- ----- -0.723 RESID 80 (M): ----- ----- ----- ----- ----- 0.725 RESID 81 (A): ----- ----- ----- ----- ----- -0.568 RESID 82 (F): ----- -0.046 ----- ----- ----- 0.654 RESID 83 (G): ----- ----- ----- ----- ----- -0.765 RESID 84 (G): ----- ----- ----- ----- ----- 0.156 RESID 85 (L): ----- -0.385 ----- ----- ----- 0.095 RESID 86 (K): ----- -0.138 ----- ----- ----- -0.209 RESID 87 (K): ----- -0.032 ----- ----- ----- 0.786 RESID 88 (E): ----- -0.646 ----- ----- ----- -0.108 RESID 89 (K): ----- -0.168 ----- ----- ----- 0.346 RESID 90 (D): ----- -0.427 ----- ----- ----- -2.186 RESID 91 (R): ----- -0.783 ----- ----- ----- -0.262 RESID 92 (N): ----- -0.717 ----- ----- ----- 0.028 RESID 93 (D): ----- -0.511 ----- ----- ----- 0.732 RESID 94 (L): ----- -0.301 ----- ----- ----- -0.100 RESID 95 (I): ----- -0.771 ----- ----- ----- 0.249 RESID 96 (T): ----- -0.225 ----- ----- ----- -0.087 RESID 97 (Y): ----- -0.111 ----- ----- ----- -0.323 RESID 98 (L): ----- -0.472 ----- ----- ----- 1.181 RESID 99 (K): ----- 0.602 ----- ----- ----- 0.099 RESID 100 (K): ----- 0.259 ----- ----- ----- -1.192 RESID 101 (A): ----- -0.121 ----- ----- ----- 1.010 RESID 102 (T): ----- ----- ----- ----- ----- -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.829 ppm Count: 86 Average Difference: -0.019 +/- 0.834 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.936 ppm Count: 97 Average Difference: -0.264 +/- 0.903 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.987 -0.728 RESID -3 (F): H 8.608 8.608 6.890 1.718 RESID -2 (K): HA 3.793 3.793 3.986 -0.193 RESID -2 (K): H 6.577 6.577 8.810 -2.233 RESID 2 (S): H 9.424 9.424 8.150 1.274 RESID 3 (A): HA 3.980 3.980 4.625 -0.645 RESID 3 (A): H 9.092 9.092 7.472 1.620 RESID 4 (K): HA 4.273 4.273 3.901 0.372 RESID 4 (K): H 8.086 8.086 8.913 -0.827 RESID 5 (K): HA 4.050 4.050 3.967 0.083 RESID 5 (K): H 7.755 7.755 8.340 -0.585 RESID 6 (G): H 8.694 8.694 7.948 0.746 RESID 7 (A): HA 2.346 2.346 3.252 -0.906 RESID 7 (A): H 7.999 7.999 7.287 0.712 RESID 8 (T): HA 3.898 3.898 3.932 -0.034 RESID 8 (T): H 7.203 7.203 8.152 -0.949 RESID 9 (L): HA 3.844 3.844 4.105 -0.261 RESID 9 (L): H 7.846 7.846 8.048 -0.202 RESID 10 (F): HA 3.503 3.503 4.070 -0.567 RESID 10 (F): H 8.651 8.651 7.917 0.734 RESID 11 (K): HA 4.223 4.223 3.962 0.261 RESID 11 (K): H 8.365 8.365 7.902 0.463 RESID 12 (T): HA 4.361 4.361 4.135 0.226 RESID 12 (T): H 7.959 7.959 8.236 -0.277 RESID 13 (R): HA 4.586 4.586 4.571 0.015 RESID 13 (R): H 8.338 8.338 8.103 0.235 RESID 14 (C): HA 0.914 0.914 4.371 -3.457 RESID 14 (C): H 8.047 8.047 8.383 -0.336 RESID 15 (L): HA 6.118 6.118 4.277 1.841 RESID 15 (L): H 8.070 8.070 7.810 0.260 RESID 16 (Q): HA 4.658 4.658 3.990 0.668 RESID 16 (Q): H 10.022 10.022 8.395 1.627 RESID 17 (C): HA 6.188 6.188 4.438 1.750 RESID 17 (C): H 9.730 9.730 7.507 2.223 RESID 18 (H): HA 8.844 8.844 4.893 3.951 RESID 18 (H): H 11.098 11.098 8.774 2.324 RESID 19 (T): HA 6.298 6.298 4.407 1.891 RESID 19 (T): H 10.180 10.180 8.751 1.429 RESID 20 (V): HA 5.004 5.004 3.804 1.200 RESID 20 (V): H 8.927 8.927 8.314 0.613 RESID 21 (E): HA 4.619 4.619 4.124 0.495 RESID 21 (E): H 9.460 9.460 7.350 2.110 RESID 22 (K): HA 3.626 3.626 3.798 -0.172 RESID 22 (K): H 9.064 9.064 8.275 0.789 RESID 23 (G): H 9.543 9.543 7.726 1.817 RESID 24 (G): H 8.296 8.296 7.697 0.599 RESID 25 (P): HA 4.497 4.497 4.289 0.208 RESID 26 (H): HA 5.275 5.275 4.716 0.559 RESID 26 (H): H 8.931 8.931 8.391 0.540 RESID 27 (K): HA 4.670 4.670 4.109 0.561 RESID 27 (K): H 8.362 8.362 8.531 -0.169 RESID 28 (V): HA 3.136 3.136 4.103 -0.967 RESID 28 (V): H 7.720 7.720 7.511 0.209 RESID 29 (G): H 7.705 7.705 7.638 0.067 RESID 30 (P): HA 4.118 4.118 4.004 0.114 RESID 31 (N): HA 5.917 5.917 4.412 1.505 RESID 31 (N): H 11.993 11.993 8.117 3.876 RESID 32 (L): HA 4.460 4.460 4.505 -0.045 RESID 32 (L): H 9.445 9.445 8.489 0.956 RESID 33 (H): HA 4.106 4.106 4.679 -0.573 RESID 33 (H): H 8.051 8.051 8.625 -0.574 RESID 34 (G): H 9.066 9.066 8.634 0.432 RESID 35 (I): HA 3.561 3.561 3.828 -0.267 RESID 35 (I): H 7.068 7.068 8.066 -0.998 RESID 36 (F): HA 3.912 3.912 4.358 -0.446 RESID 36 (F): H 7.901 7.901 7.595 0.306 RESID 37 (G): H 8.766 8.766 9.251 -0.485 RESID 38 (R): HA 4.615 4.615 4.525 0.090 RESID 38 (R): H 7.962 7.962 7.636 0.326 RESID 39 (H): HA 5.062 5.062 4.812 0.250 RESID 39 (H): H 8.064 8.064 8.719 -0.655 RESID 40 (S): HA 4.601 4.601 4.399 0.202 RESID 40 (S): H 8.588 8.588 8.465 0.123 RESID 41 (G): H 8.930 8.930 8.621 0.309 RESID 42 (Q): H 7.865 7.865 7.888 -0.023 RESID 43 (A): HA 4.336 4.336 4.204 0.132 RESID 43 (A): H 8.062 8.062 8.550 -0.488 RESID 44 (E): HA 4.175 4.175 4.027 0.148 RESID 44 (E): H 8.924 8.924 7.726 1.198 RESID 46 (Y): HA 3.845 3.845 4.419 -0.574 RESID 46 (Y): H 7.033 7.033 7.667 -0.634 RESID 47 (S): HA 4.283 4.283 4.194 0.089 RESID 48 (Y): HA 4.242 4.242 4.742 -0.500 RESID 48 (Y): H 7.905 7.905 8.479 -0.574 RESID 49 (T): HA 4.124 4.124 4.454 -0.330 RESID 49 (T): H 9.712 9.712 8.499 1.213 RESID 50 (D): HA 4.261 4.261 4.338 -0.077 RESID 50 (D): H 8.682 8.682 8.973 -0.291 RESID 51 (A): HA 4.182 4.182 3.979 0.203 RESID 51 (A): H 7.802 7.802 7.743 0.059 RESID 52 (N): HA 4.687 4.687 4.688 -0.001 RESID 52 (N): H 8.422 8.422 8.255 0.167 RESID 53 (I): HA 3.680 3.680 3.678 0.002 RESID 53 (I): H 7.686 7.686 7.784 -0.098 RESID 54 (K): HA 3.929 3.929 4.082 -0.153 RESID 54 (K): H 9.101 9.101 8.251 0.850 RESID 55 (K): HA 4.036 4.036 4.385 -0.349 RESID 55 (K): H 7.355 7.355 7.812 -0.457 RESID 56 (N): HA 4.325 4.325 4.711 -0.386 RESID 56 (N): H 7.506 7.506 8.539 -1.033 RESID 57 (V): HA 4.191 4.191 4.200 -0.009 RESID 57 (V): H 7.341 7.341 8.251 -0.910 RESID 58 (L): HA 3.798 3.798 4.150 -0.352 RESID 58 (L): H 8.220 8.220 8.204 0.016 RESID 59 (W): HA 5.115 5.115 4.526 0.589 RESID 59 (W): H 7.973 7.973 8.971 -0.998 RESID 60 (D): HA 4.737 4.737 4.920 -0.183 RESID 60 (D): H 10.093 10.093 8.484 1.609 RESID 61 (E): HA 3.338 3.338 4.193 -0.855 RESID 61 (E): H 10.090 10.090 9.020 1.070 RESID 62 (N): HA 4.456 4.456 4.584 -0.128 RESID 62 (N): H 8.211 8.211 8.584 -0.373 RESID 63 (N): HA 4.550 4.550 4.581 -0.031 RESID 63 (N): H 9.331 9.331 8.475 0.856 RESID 64 (M): HA 4.321 4.321 4.158 0.163 RESID 64 (M): H 8.702 8.702 8.857 -0.155 RESID 65 (S): HA 3.445 3.445 4.135 -0.690 RESID 65 (S): H 7.442 7.442 7.955 -0.513 RESID 66 (E): HA 3.857 3.857 4.149 -0.292 RESID 66 (E): H 7.574 7.574 7.596 -0.022 RESID 67 (H): HA 4.279 4.279 4.407 -0.128 RESID 67 (H): H 8.297 8.297 8.181 0.116 RESID 68 (L): HA 3.356 3.356 4.174 -0.818 RESID 68 (L): H 8.060 8.060 7.753 0.307 RESID 69 (T): HA 3.792 3.792 4.410 -0.618 RESID 69 (T): H 7.327 7.327 7.233 0.094 RESID 70 (N): HA 5.027 5.027 4.515 0.512 RESID 70 (N): H 6.715 6.715 8.958 -2.243 RESID 71 (P): HA 5.961 5.961 4.308 1.653 RESID 72 (A): HA 5.125 5.125 4.089 1.036 RESID 72 (A): H 9.052 9.052 8.377 0.675 RESID 73 (K): HA 4.569 4.569 4.274 0.295 RESID 73 (K): H 7.914 7.914 7.591 0.323 RESID 74 (Y): HA 5.027 5.027 4.551 0.476 RESID 74 (Y): H 8.520 8.520 7.850 0.670 RESID 75 (I): HA 4.661 4.661 4.003 0.658 RESID 75 (I): H 9.542 9.542 8.975 0.567 RESID 76 (P): HA 5.127 5.127 4.427 0.700 RESID 77 (G): H 9.573 9.573 8.256 1.317 RESID 78 (T): HA 5.058 5.058 4.743 0.315 RESID 78 (T): H 9.274 9.274 7.492 1.782 RESID 79 (K): H 8.060 8.060 8.611 -0.550 RESID 80 (M): H 8.670 8.670 7.769 0.901 RESID 81 (A): H 8.060 8.060 8.530 -0.470 RESID 82 (F): HA 4.562 4.562 4.339 0.223 RESID 82 (F): H 8.446 8.446 7.977 0.469 RESID 83 (G): H 7.142 7.142 7.459 -0.317 RESID 84 (G): H 8.211 8.211 8.093 0.118 RESID 85 (L): HA 4.255 4.255 4.475 -0.220 RESID 85 (L): H 8.160 8.160 7.898 0.262 RESID 86 (K): HA 3.955 3.955 4.119 -0.164 RESID 86 (K): H 8.440 8.440 8.602 -0.162 RESID 87 (K): HA 4.370 4.370 4.390 -0.020 RESID 87 (K): H 8.800 8.800 8.057 0.743 RESID 88 (E): HA 3.426 3.426 3.998 -0.572 RESID 88 (E): H 8.971 8.971 8.838 0.133 RESID 89 (K): HA 3.817 3.817 4.016 -0.199 RESID 89 (K): H 8.679 8.679 8.460 0.219 RESID 90 (D): HA 4.041 4.041 4.408 -0.367 RESID 90 (D): H 6.295 6.295 8.640 -2.345 RESID 91 (R): HA 3.281 3.281 3.981 -0.700 RESID 91 (R): H 7.285 7.285 7.534 -0.249 RESID 92 (N): HA 3.805 3.805 3.862 -0.057 RESID 92 (N): H 8.541 8.541 7.637 0.904 RESID 93 (D): HA 3.993 3.993 4.535 -0.542 RESID 93 (D): H 8.518 8.518 7.554 0.964 RESID 94 (L): HA 3.778 3.778 4.257 -0.479 RESID 94 (L): H 8.167 8.167 7.624 0.543 RESID 95 (I): HA 2.969 2.969 3.732 -0.763 RESID 95 (I): H 8.718 8.718 7.957 0.761 RESID 96 (T): HA 3.661 3.661 3.974 -0.313 RESID 96 (T): H 7.955 7.955 7.682 0.273 RESID 97 (Y): HA 3.992 3.992 4.083 -0.091 RESID 97 (Y): H 7.619 7.619 8.020 -0.401 RESID 98 (L): HA 3.231 3.231 3.641 -0.410 RESID 98 (L): H 8.933 8.933 7.680 1.253 RESID 99 (K): HA 3.492 3.492 3.574 -0.082 RESID 99 (K): H 8.454 8.454 7.538 0.916 RESID 100 (K): HA 4.094 4.094 3.882 0.212 RESID 100 (K): H 6.501 6.501 7.425 -0.924 RESID 101 (A): HA 3.955 3.955 4.037 -0.082 RESID 101 (A): H 8.296 8.296 7.405 0.891 RESID 102 (T): H 7.330 7.330 7.617 -0.287 N HA C CA CB H RESID -2 (K): ----- -0.193 ----- ----- ----- -2.233 RESID 2 (S): ----- ----- ----- ----- ----- 1.274 RESID 3 (A): ----- -0.645 ----- ----- ----- 1.620 RESID 4 (K): ----- 0.372 ----- ----- ----- -0.827 RESID 5 (K): ----- 0.083 ----- ----- ----- -0.585 RESID 6 (G): ----- ----- ----- ----- ----- 0.746 RESID 7 (A): ----- -0.906 ----- ----- ----- 0.712 RESID 8 (T): ----- -0.034 ----- ----- ----- -0.949 RESID 9 (L): ----- -0.261 ----- ----- ----- -0.202 RESID 10 (F): ----- -0.567 ----- ----- ----- 0.734 RESID 11 (K): ----- 0.261 ----- ----- ----- 0.463 RESID 12 (T): ----- 0.226 ----- ----- ----- -0.277 RESID 13 (R): ----- 0.015 ----- ----- ----- 0.235 RESID 14 (C): ----- -3.457 ----- ----- ----- -0.336 RESID 15 (L): ----- 1.841 ----- ----- ----- 0.260 RESID 16 (Q): ----- 0.668 ----- ----- ----- 1.627 RESID 17 (C): ----- 1.750 ----- ----- ----- 2.223 RESID 18 (H): ----- 3.951 ----- ----- ----- 2.324 RESID 19 (T): ----- 1.891 ----- ----- ----- 1.429 RESID 20 (V): ----- 1.200 ----- ----- ----- 0.613 RESID 21 (E): ----- 0.495 ----- ----- ----- 2.110 RESID 22 (K): ----- -0.172 ----- ----- ----- 0.789 RESID 23 (G): ----- ----- ----- ----- ----- 1.817 RESID 24 (G): ----- ----- ----- ----- ----- 0.599 RESID 25 (P): ----- 0.208 ----- ----- ----- ----- RESID 26 (H): ----- 0.559 ----- ----- ----- 0.540 RESID 27 (K): ----- 0.561 ----- ----- ----- -0.169 RESID 28 (V): ----- -0.967 ----- ----- ----- 0.209 RESID 29 (G): ----- ----- ----- ----- ----- 0.067 RESID 30 (P): ----- 0.114 ----- ----- ----- ----- RESID 31 (N): ----- 1.505 ----- ----- ----- 3.876 RESID 32 (L): ----- -0.045 ----- ----- ----- 0.956 RESID 33 (H): ----- -0.573 ----- ----- ----- -0.574 RESID 34 (G): ----- ----- ----- ----- ----- 0.432 RESID 35 (I): ----- -0.267 ----- ----- ----- -0.998 RESID 36 (F): ----- -0.446 ----- ----- ----- 0.306 RESID 37 (G): ----- ----- ----- ----- ----- -0.485 RESID 38 (R): ----- 0.090 ----- ----- ----- 0.326 RESID 39 (H): ----- 0.250 ----- ----- ----- -0.655 RESID 40 (S): ----- 0.202 ----- ----- ----- 0.123 RESID 41 (G): ----- ----- ----- ----- ----- 0.309 RESID 42 (Q): ----- ----- ----- ----- ----- -0.023 RESID 43 (A): ----- 0.132 ----- ----- ----- -0.488 RESID 44 (E): ----- 0.148 ----- ----- ----- 1.198 RESID 46 (Y): ----- -0.574 ----- ----- ----- -0.634 RESID 47 (S): ----- 0.089 ----- ----- ----- ----- RESID 48 (Y): ----- -0.500 ----- ----- ----- -0.574 RESID 49 (T): ----- -0.330 ----- ----- ----- 1.213 RESID 50 (D): ----- -0.077 ----- ----- ----- -0.291 RESID 51 (A): ----- 0.203 ----- ----- ----- 0.059 RESID 52 (N): ----- -0.001 ----- ----- ----- 0.167 RESID 53 (I): ----- 0.002 ----- ----- ----- -0.098 RESID 54 (K): ----- -0.153 ----- ----- ----- 0.850 RESID 55 (K): ----- -0.349 ----- ----- ----- -0.457 RESID 56 (N): ----- -0.386 ----- ----- ----- -1.033 RESID 57 (V): ----- -0.009 ----- ----- ----- -0.910 RESID 58 (L): ----- -0.352 ----- ----- ----- 0.016 RESID 59 (W): ----- 0.589 ----- ----- ----- -0.998 RESID 60 (D): ----- -0.183 ----- ----- ----- 1.609 RESID 61 (E): ----- -0.855 ----- ----- ----- 1.070 RESID 62 (N): ----- -0.128 ----- ----- ----- -0.373 RESID 63 (N): ----- -0.031 ----- ----- ----- 0.856 RESID 64 (M): ----- 0.163 ----- ----- ----- -0.155 RESID 65 (S): ----- -0.690 ----- ----- ----- -0.513 RESID 66 (E): ----- -0.292 ----- ----- ----- -0.022 RESID 67 (H): ----- -0.128 ----- ----- ----- 0.116 RESID 68 (L): ----- -0.818 ----- ----- ----- 0.307 RESID 69 (T): ----- -0.618 ----- ----- ----- 0.094 RESID 70 (N): ----- 0.512 ----- ----- ----- -2.243 RESID 71 (P): ----- 1.653 ----- ----- ----- ----- RESID 72 (A): ----- 1.036 ----- ----- ----- 0.675 RESID 73 (K): ----- 0.295 ----- ----- ----- 0.323 RESID 74 (Y): ----- 0.476 ----- ----- ----- 0.670 RESID 75 (I): ----- 0.658 ----- ----- ----- 0.567 RESID 76 (P): ----- 0.700 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 1.317 RESID 78 (T): ----- 0.315 ----- ----- ----- 1.782 RESID 79 (K): ----- ----- ----- ----- ----- -0.550 RESID 80 (M): ----- ----- ----- ----- ----- 0.901 RESID 81 (A): ----- ----- ----- ----- ----- -0.470 RESID 82 (F): ----- 0.223 ----- ----- ----- 0.469 RESID 83 (G): ----- ----- ----- ----- ----- -0.317 RESID 84 (G): ----- ----- ----- ----- ----- 0.118 RESID 85 (L): ----- -0.220 ----- ----- ----- 0.262 RESID 86 (K): ----- -0.164 ----- ----- ----- -0.162 RESID 87 (K): ----- -0.020 ----- ----- ----- 0.743 RESID 88 (E): ----- -0.572 ----- ----- ----- 0.133 RESID 89 (K): ----- -0.199 ----- ----- ----- 0.219 RESID 90 (D): ----- -0.367 ----- ----- ----- -2.345 RESID 91 (R): ----- -0.700 ----- ----- ----- -0.249 RESID 92 (N): ----- -0.057 ----- ----- ----- 0.904 RESID 93 (D): ----- -0.542 ----- ----- ----- 0.964 RESID 94 (L): ----- -0.479 ----- ----- ----- 0.543 RESID 95 (I): ----- -0.763 ----- ----- ----- 0.761 RESID 96 (T): ----- -0.313 ----- ----- ----- 0.273 RESID 97 (Y): ----- -0.091 ----- ----- ----- -0.401 RESID 98 (L): ----- -0.410 ----- ----- ----- 1.253 RESID 99 (K): ----- -0.082 ----- ----- ----- 0.916 RESID 100 (K): ----- 0.212 ----- ----- ----- -0.924 RESID 101 (A): ----- -0.082 ----- ----- ----- 0.891 RESID 102 (T): ----- ----- ----- ----- ----- -0.287 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.826 ppm Count: 86 Average Difference: -0.033 +/- 0.831 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.007 ppm Count: 97 Average Difference: -0.287 +/- 0.970 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.639 -0.380 RESID -3 (F): H 8.608 8.608 8.652 -0.044 RESID -2 (K): HA 3.793 3.793 4.225 -0.432 RESID -2 (K): H 6.577 6.577 7.796 -1.219 RESID 2 (S): H 9.424 9.424 7.808 1.616 RESID 3 (A): HA 3.980 3.980 4.345 -0.365 RESID 3 (A): H 9.092 9.092 8.660 0.432 RESID 4 (K): HA 4.273 4.273 3.853 0.420 RESID 4 (K): H 8.086 8.086 8.251 -0.165 RESID 5 (K): HA 4.050 4.050 4.064 -0.014 RESID 5 (K): H 7.755 7.755 8.454 -0.699 RESID 6 (G): H 8.694 8.694 8.626 0.068 RESID 7 (A): HA 2.346 2.346 3.010 -0.664 RESID 7 (A): H 7.999 7.999 7.927 0.072 RESID 8 (T): HA 3.898 3.898 3.981 -0.083 RESID 8 (T): H 7.203 7.203 7.649 -0.446 RESID 9 (L): HA 3.844 3.844 4.081 -0.237 RESID 9 (L): H 7.846 7.846 8.721 -0.875 RESID 10 (F): HA 3.503 3.503 4.040 -0.537 RESID 10 (F): H 8.651 8.651 8.300 0.351 RESID 11 (K): HA 4.223 4.223 3.963 0.260 RESID 11 (K): H 8.365 8.365 7.925 0.440 RESID 12 (T): HA 4.361 4.361 4.174 0.187 RESID 12 (T): H 7.959 7.959 8.142 -0.183 RESID 13 (R): HA 4.586 4.586 4.576 0.010 RESID 13 (R): H 8.338 8.338 7.771 0.567 RESID 14 (C): HA 0.914 0.914 4.341 -3.427 RESID 14 (C): H 8.047 8.047 8.073 -0.026 RESID 15 (L): HA 6.118 6.118 4.410 1.708 RESID 15 (L): H 8.070 8.070 7.564 0.506 RESID 16 (Q): HA 4.658 4.658 4.004 0.654 RESID 16 (Q): H 10.022 10.022 8.469 1.553 RESID 17 (C): HA 6.188 6.188 4.467 1.721 RESID 17 (C): H 9.730 9.730 7.544 2.186 RESID 18 (H): HA 8.844 8.844 4.908 3.936 RESID 18 (H): H 11.098 11.098 8.649 2.449 RESID 19 (T): HA 6.298 6.298 4.433 1.865 RESID 19 (T): H 10.180 10.180 8.801 1.379 RESID 20 (V): HA 5.004 5.004 3.924 1.080 RESID 20 (V): H 8.927 8.927 8.227 0.700 RESID 21 (E): HA 4.619 4.619 4.457 0.162 RESID 21 (E): H 9.460 9.460 7.335 2.125 RESID 22 (K): HA 3.626 3.626 3.916 -0.290 RESID 22 (K): H 9.064 9.064 8.503 0.561 RESID 23 (G): H 9.543 9.543 8.218 1.325 RESID 24 (G): H 8.296 8.296 7.856 0.440 RESID 25 (P): HA 4.497 4.497 4.381 0.116 RESID 26 (H): HA 5.275 5.275 4.772 0.503 RESID 26 (H): H 8.931 8.931 8.411 0.520 RESID 27 (K): HA 4.670 4.670 4.507 0.163 RESID 27 (K): H 8.362 8.362 7.947 0.415 RESID 28 (V): HA 3.136 3.136 3.814 -0.678 RESID 28 (V): H 7.720 7.720 8.368 -0.648 RESID 29 (G): H 7.705 7.705 7.355 0.350 RESID 30 (P): HA 4.118 4.118 4.292 -0.174 RESID 31 (N): HA 5.917 5.917 4.838 1.079 RESID 31 (N): H 11.993 11.993 8.308 3.685 RESID 32 (L): HA 4.460 4.460 4.550 -0.090 RESID 32 (L): H 9.445 9.445 8.608 0.837 RESID 33 (H): HA 4.106 4.106 4.753 -0.647 RESID 33 (H): H 8.051 8.051 8.342 -0.291 RESID 34 (G): H 9.066 9.066 8.682 0.384 RESID 35 (I): HA 3.561 3.561 3.722 -0.161 RESID 35 (I): H 7.068 7.068 7.804 -0.736 RESID 36 (F): HA 3.912 3.912 4.194 -0.282 RESID 36 (F): H 7.901 7.901 7.663 0.237 RESID 37 (G): H 8.766 8.766 8.905 -0.139 RESID 38 (R): HA 4.615 4.615 4.742 -0.127 RESID 38 (R): H 7.962 7.962 7.625 0.337 RESID 39 (H): HA 5.062 5.062 4.823 0.239 RESID 39 (H): H 8.064 8.064 8.612 -0.548 RESID 40 (S): HA 4.601 4.601 4.392 0.209 RESID 40 (S): H 8.588 8.588 8.404 0.184 RESID 41 (G): H 8.930 8.930 8.633 0.297 RESID 42 (Q): H 7.865 7.865 7.892 -0.027 RESID 43 (A): HA 4.336 4.336 4.374 -0.038 RESID 43 (A): H 8.062 8.062 8.248 -0.186 RESID 44 (E): HA 4.175 4.175 4.570 -0.395 RESID 44 (E): H 8.924 8.924 8.573 0.351 RESID 46 (Y): HA 3.845 3.845 4.552 -0.707 RESID 46 (Y): H 7.033 7.033 7.408 -0.375 RESID 47 (S): HA 4.283 4.283 4.364 -0.081 RESID 48 (Y): HA 4.242 4.242 4.779 -0.537 RESID 48 (Y): H 7.905 7.905 8.482 -0.577 RESID 49 (T): HA 4.124 4.124 4.429 -0.305 RESID 49 (T): H 9.712 9.712 8.455 1.257 RESID 50 (D): HA 4.261 4.261 4.328 -0.067 RESID 50 (D): H 8.682 8.682 8.972 -0.290 RESID 51 (A): HA 4.182 4.182 3.921 0.261 RESID 51 (A): H 7.802 7.802 8.302 -0.500 RESID 52 (N): HA 4.687 4.687 4.663 0.024 RESID 52 (N): H 8.422 8.422 7.822 0.600 RESID 53 (I): HA 3.680 3.680 3.749 -0.069 RESID 53 (I): H 7.686 7.686 7.764 -0.078 RESID 54 (K): HA 3.929 3.929 4.034 -0.105 RESID 54 (K): H 9.101 9.101 8.265 0.836 RESID 55 (K): HA 4.036 4.036 4.423 -0.387 RESID 55 (K): H 7.355 7.355 8.036 -0.681 RESID 56 (N): HA 4.325 4.325 4.937 -0.612 RESID 56 (N): H 7.506 7.506 8.595 -1.089 RESID 57 (V): HA 4.191 4.191 4.269 -0.078 RESID 57 (V): H 7.341 7.341 8.412 -1.071 RESID 58 (L): HA 3.798 3.798 3.335 0.463 RESID 58 (L): H 8.220 8.220 7.972 0.248 RESID 59 (W): HA 5.115 5.115 4.590 0.525 RESID 59 (W): H 7.973 7.973 9.055 -1.082 RESID 60 (D): HA 4.737 4.737 4.843 -0.106 RESID 60 (D): H 10.093 10.093 8.281 1.812 RESID 61 (E): HA 3.338 3.338 4.097 -0.759 RESID 61 (E): H 10.090 10.090 8.790 1.300 RESID 62 (N): HA 4.456 4.456 4.557 -0.101 RESID 62 (N): H 8.211 8.211 8.338 -0.127 RESID 63 (N): HA 4.550 4.550 4.464 0.086 RESID 63 (N): H 9.331 9.331 9.415 -0.084 RESID 64 (M): HA 4.321 4.321 4.328 -0.007 RESID 64 (M): H 8.702 8.702 8.644 0.058 RESID 65 (S): HA 3.445 3.445 4.253 -0.808 RESID 65 (S): H 7.442 7.442 7.755 -0.313 RESID 66 (E): HA 3.857 3.857 4.047 -0.190 RESID 66 (E): H 7.574 7.574 7.641 -0.067 RESID 67 (H): HA 4.279 4.279 3.313 0.966 RESID 67 (H): H 8.297 8.297 7.596 0.701 RESID 68 (L): HA 3.356 3.356 4.008 -0.652 RESID 68 (L): H 8.060 8.060 7.571 0.489 RESID 69 (T): HA 3.792 3.792 4.075 -0.283 RESID 69 (T): H 7.327 7.327 7.677 -0.350 RESID 70 (N): HA 5.027 5.027 5.111 -0.084 RESID 70 (N): H 6.715 6.715 7.532 -0.818 RESID 71 (P): HA 5.961 5.961 3.999 1.962 RESID 72 (A): HA 5.125 5.125 4.104 1.021 RESID 72 (A): H 9.052 9.052 7.946 1.106 RESID 73 (K): HA 4.569 4.569 4.102 0.467 RESID 73 (K): H 7.914 7.914 8.038 -0.124 RESID 74 (Y): HA 5.027 5.027 4.250 0.777 RESID 74 (Y): H 8.520 8.520 7.804 0.716 RESID 75 (I): HA 4.661 4.661 4.519 0.142 RESID 75 (I): H 9.542 9.542 7.704 1.838 RESID 76 (P): HA 5.127 5.127 4.753 0.374 RESID 77 (G): H 9.573 9.573 8.750 0.823 RESID 78 (T): HA 5.058 5.058 4.663 0.395 RESID 78 (T): H 9.274 9.274 7.788 1.486 RESID 79 (K): H 8.060 8.060 8.440 -0.380 RESID 80 (M): H 8.670 8.670 7.909 0.761 RESID 81 (A): H 8.060 8.060 8.584 -0.524 RESID 82 (F): HA 4.562 4.562 4.584 -0.022 RESID 82 (F): H 8.446 8.446 7.747 0.699 RESID 83 (G): H 7.142 7.142 7.827 -0.685 RESID 84 (G): H 8.211 8.211 8.140 0.071 RESID 85 (L): HA 4.255 4.255 4.559 -0.304 RESID 85 (L): H 8.160 8.160 7.953 0.207 RESID 86 (K): HA 3.955 3.955 4.293 -0.338 RESID 86 (K): H 8.440 8.440 8.668 -0.228 RESID 87 (K): HA 4.370 4.370 4.447 -0.077 RESID 87 (K): H 8.800 8.800 7.893 0.907 RESID 88 (E): HA 3.426 3.426 4.028 -0.602 RESID 88 (E): H 8.971 8.971 8.928 0.043 RESID 89 (K): HA 3.817 3.817 3.966 -0.149 RESID 89 (K): H 8.679 8.679 8.416 0.263 RESID 90 (D): HA 4.041 4.041 4.431 -0.390 RESID 90 (D): H 6.295 6.295 8.415 -2.120 RESID 91 (R): HA 3.281 3.281 4.014 -0.733 RESID 91 (R): H 7.285 7.285 7.692 -0.407 RESID 92 (N): HA 3.805 3.805 4.504 -0.699 RESID 92 (N): H 8.541 8.541 8.264 0.277 RESID 93 (D): HA 3.993 3.993 4.593 -0.600 RESID 93 (D): H 8.518 8.518 7.553 0.965 RESID 94 (L): HA 3.778 3.778 4.195 -0.417 RESID 94 (L): H 8.167 8.167 7.607 0.560 RESID 95 (I): HA 2.969 2.969 3.764 -0.795 RESID 95 (I): H 8.718 8.718 7.753 0.965 RESID 96 (T): HA 3.661 3.661 3.963 -0.302 RESID 96 (T): H 7.955 7.955 8.129 -0.174 RESID 97 (Y): HA 3.992 3.992 4.054 -0.062 RESID 97 (Y): H 7.619 7.619 8.097 -0.478 RESID 98 (L): HA 3.231 3.231 3.651 -0.420 RESID 98 (L): H 8.933 8.933 7.728 1.205 RESID 99 (K): HA 3.492 3.492 3.575 -0.083 RESID 99 (K): H 8.454 8.454 7.663 0.791 RESID 100 (K): HA 4.094 4.094 3.872 0.222 RESID 100 (K): H 6.501 6.501 7.782 -1.281 RESID 101 (A): HA 3.955 3.955 4.013 -0.058 RESID 101 (A): H 8.296 8.296 7.277 1.019 RESID 102 (T): H 7.330 7.330 7.510 -0.180 N HA C CA CB H RESID -2 (K): ----- -0.432 ----- ----- ----- -1.219 RESID 2 (S): ----- ----- ----- ----- ----- 1.616 RESID 3 (A): ----- -0.365 ----- ----- ----- 0.432 RESID 4 (K): ----- 0.420 ----- ----- ----- -0.165 RESID 5 (K): ----- -0.014 ----- ----- ----- -0.699 RESID 6 (G): ----- ----- ----- ----- ----- 0.068 RESID 7 (A): ----- -0.664 ----- ----- ----- 0.072 RESID 8 (T): ----- -0.083 ----- ----- ----- -0.446 RESID 9 (L): ----- -0.237 ----- ----- ----- -0.875 RESID 10 (F): ----- -0.537 ----- ----- ----- 0.351 RESID 11 (K): ----- 0.260 ----- ----- ----- 0.440 RESID 12 (T): ----- 0.187 ----- ----- ----- -0.183 RESID 13 (R): ----- 0.010 ----- ----- ----- 0.567 RESID 14 (C): ----- -3.427 ----- ----- ----- -0.026 RESID 15 (L): ----- 1.708 ----- ----- ----- 0.506 RESID 16 (Q): ----- 0.654 ----- ----- ----- 1.553 RESID 17 (C): ----- 1.721 ----- ----- ----- 2.186 RESID 18 (H): ----- 3.936 ----- ----- ----- 2.449 RESID 19 (T): ----- 1.865 ----- ----- ----- 1.379 RESID 20 (V): ----- 1.080 ----- ----- ----- 0.700 RESID 21 (E): ----- 0.162 ----- ----- ----- 2.125 RESID 22 (K): ----- -0.290 ----- ----- ----- 0.561 RESID 23 (G): ----- ----- ----- ----- ----- 1.325 RESID 24 (G): ----- ----- ----- ----- ----- 0.440 RESID 25 (P): ----- 0.116 ----- ----- ----- ----- RESID 26 (H): ----- 0.503 ----- ----- ----- 0.520 RESID 27 (K): ----- 0.163 ----- ----- ----- 0.415 RESID 28 (V): ----- -0.678 ----- ----- ----- -0.648 RESID 29 (G): ----- ----- ----- ----- ----- 0.350 RESID 30 (P): ----- -0.174 ----- ----- ----- ----- RESID 31 (N): ----- 1.079 ----- ----- ----- 3.685 RESID 32 (L): ----- -0.090 ----- ----- ----- 0.837 RESID 33 (H): ----- -0.647 ----- ----- ----- -0.291 RESID 34 (G): ----- ----- ----- ----- ----- 0.384 RESID 35 (I): ----- -0.161 ----- ----- ----- -0.736 RESID 36 (F): ----- -0.282 ----- ----- ----- 0.237 RESID 37 (G): ----- ----- ----- ----- ----- -0.139 RESID 38 (R): ----- -0.127 ----- ----- ----- 0.337 RESID 39 (H): ----- 0.239 ----- ----- ----- -0.548 RESID 40 (S): ----- 0.209 ----- ----- ----- 0.184 RESID 41 (G): ----- ----- ----- ----- ----- 0.297 RESID 42 (Q): ----- ----- ----- ----- ----- -0.027 RESID 43 (A): ----- -0.038 ----- ----- ----- -0.186 RESID 44 (E): ----- -0.395 ----- ----- ----- 0.351 RESID 46 (Y): ----- -0.707 ----- ----- ----- -0.375 RESID 47 (S): ----- -0.081 ----- ----- ----- ----- RESID 48 (Y): ----- -0.537 ----- ----- ----- -0.577 RESID 49 (T): ----- -0.305 ----- ----- ----- 1.257 RESID 50 (D): ----- -0.067 ----- ----- ----- -0.290 RESID 51 (A): ----- 0.261 ----- ----- ----- -0.500 RESID 52 (N): ----- 0.024 ----- ----- ----- 0.600 RESID 53 (I): ----- -0.069 ----- ----- ----- -0.078 RESID 54 (K): ----- -0.105 ----- ----- ----- 0.836 RESID 55 (K): ----- -0.387 ----- ----- ----- -0.681 RESID 56 (N): ----- -0.612 ----- ----- ----- -1.089 RESID 57 (V): ----- -0.078 ----- ----- ----- -1.071 RESID 58 (L): ----- 0.463 ----- ----- ----- 0.248 RESID 59 (W): ----- 0.525 ----- ----- ----- -1.082 RESID 60 (D): ----- -0.106 ----- ----- ----- 1.812 RESID 61 (E): ----- -0.759 ----- ----- ----- 1.300 RESID 62 (N): ----- -0.101 ----- ----- ----- -0.127 RESID 63 (N): ----- 0.086 ----- ----- ----- -0.084 RESID 64 (M): ----- -0.007 ----- ----- ----- 0.058 RESID 65 (S): ----- -0.808 ----- ----- ----- -0.313 RESID 66 (E): ----- -0.190 ----- ----- ----- -0.067 RESID 67 (H): ----- 0.966 ----- ----- ----- 0.701 RESID 68 (L): ----- -0.652 ----- ----- ----- 0.489 RESID 69 (T): ----- -0.283 ----- ----- ----- -0.350 RESID 70 (N): ----- -0.084 ----- ----- ----- -0.818 RESID 71 (P): ----- 1.962 ----- ----- ----- ----- RESID 72 (A): ----- 1.021 ----- ----- ----- 1.106 RESID 73 (K): ----- 0.467 ----- ----- ----- -0.124 RESID 74 (Y): ----- 0.777 ----- ----- ----- 0.716 RESID 75 (I): ----- 0.142 ----- ----- ----- 1.838 RESID 76 (P): ----- 0.374 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.823 RESID 78 (T): ----- 0.395 ----- ----- ----- 1.486 RESID 79 (K): ----- ----- ----- ----- ----- -0.380 RESID 80 (M): ----- ----- ----- ----- ----- 0.761 RESID 81 (A): ----- ----- ----- ----- ----- -0.524 RESID 82 (F): ----- -0.022 ----- ----- ----- 0.699 RESID 83 (G): ----- ----- ----- ----- ----- -0.685 RESID 84 (G): ----- ----- ----- ----- ----- 0.071 RESID 85 (L): ----- -0.304 ----- ----- ----- 0.207 RESID 86 (K): ----- -0.338 ----- ----- ----- -0.228 RESID 87 (K): ----- -0.077 ----- ----- ----- 0.907 RESID 88 (E): ----- -0.602 ----- ----- ----- 0.043 RESID 89 (K): ----- -0.149 ----- ----- ----- 0.263 RESID 90 (D): ----- -0.390 ----- ----- ----- -2.120 RESID 91 (R): ----- -0.733 ----- ----- ----- -0.407 RESID 92 (N): ----- -0.699 ----- ----- ----- 0.277 RESID 93 (D): ----- -0.600 ----- ----- ----- 0.965 RESID 94 (L): ----- -0.417 ----- ----- ----- 0.560 RESID 95 (I): ----- -0.795 ----- ----- ----- 0.965 RESID 96 (T): ----- -0.302 ----- ----- ----- -0.174 RESID 97 (Y): ----- -0.062 ----- ----- ----- -0.478 RESID 98 (L): ----- -0.420 ----- ----- ----- 1.205 RESID 99 (K): ----- -0.083 ----- ----- ----- 0.791 RESID 100 (K): ----- 0.222 ----- ----- ----- -1.281 RESID 101 (A): ----- -0.058 ----- ----- ----- 1.019 RESID 102 (T): ----- ----- ----- ----- ----- -0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.811 ppm Count: 86 Average Difference: -0.011 +/- 0.816 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.924 ppm Count: 97 Average Difference: -0.269 +/- 0.889 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.657 -0.398 RESID -3 (F): H 8.608 8.608 7.846 0.762 RESID -2 (K): HA 3.793 3.793 4.550 -0.757 RESID -2 (K): H 6.577 6.577 7.587 -1.010 RESID 2 (S): H 9.424 9.424 8.456 0.968 RESID 3 (A): HA 3.980 3.980 4.406 -0.426 RESID 3 (A): H 9.092 9.092 9.064 0.028 RESID 4 (K): HA 4.273 4.273 4.021 0.252 RESID 4 (K): H 8.086 8.086 7.776 0.310 RESID 5 (K): HA 4.050 4.050 4.114 -0.064 RESID 5 (K): H 7.755 7.755 7.764 -0.009 RESID 6 (G): H 8.694 8.694 7.751 0.943 RESID 7 (A): HA 2.346 2.346 3.357 -1.011 RESID 7 (A): H 7.999 7.999 8.608 -0.609 RESID 8 (T): HA 3.898 3.898 4.032 -0.134 RESID 8 (T): H 7.203 7.203 7.560 -0.357 RESID 9 (L): HA 3.844 3.844 4.117 -0.273 RESID 9 (L): H 7.846 7.846 7.632 0.214 RESID 10 (F): HA 3.503 3.503 4.030 -0.527 RESID 10 (F): H 8.651 8.651 8.496 0.155 RESID 11 (K): HA 4.223 4.223 3.947 0.276 RESID 11 (K): H 8.365 8.365 7.856 0.509 RESID 12 (T): HA 4.361 4.361 4.158 0.203 RESID 12 (T): H 7.959 7.959 8.201 -0.242 RESID 13 (R): HA 4.586 4.586 4.601 -0.015 RESID 13 (R): H 8.338 8.338 7.896 0.442 RESID 14 (C): HA 0.914 0.914 4.371 -3.457 RESID 14 (C): H 8.047 8.047 8.333 -0.286 RESID 15 (L): HA 6.118 6.118 4.312 1.806 RESID 15 (L): H 8.070 8.070 7.783 0.287 RESID 16 (Q): HA 4.658 4.658 3.973 0.685 RESID 16 (Q): H 10.022 10.022 8.368 1.654 RESID 17 (C): HA 6.188 6.188 4.438 1.750 RESID 17 (C): H 9.730 9.730 7.481 2.249 RESID 18 (H): HA 8.844 8.844 4.947 3.897 RESID 18 (H): H 11.098 11.098 8.702 2.396 RESID 19 (T): HA 6.298 6.298 4.369 1.929 RESID 19 (T): H 10.180 10.180 8.907 1.273 RESID 20 (V): HA 5.004 5.004 3.946 1.058 RESID 20 (V): H 8.927 8.927 8.341 0.586 RESID 21 (E): HA 4.619 4.619 4.425 0.194 RESID 21 (E): H 9.460 9.460 7.459 2.001 RESID 22 (K): HA 3.626 3.626 4.003 -0.377 RESID 22 (K): H 9.064 9.064 8.164 0.900 RESID 23 (G): H 9.543 9.543 8.330 1.213 RESID 24 (G): H 8.296 8.296 7.851 0.445 RESID 25 (P): HA 4.497 4.497 4.290 0.207 RESID 26 (H): HA 5.275 5.275 4.889 0.386 RESID 26 (H): H 8.931 8.931 8.340 0.591 RESID 27 (K): HA 4.670 4.670 4.506 0.164 RESID 27 (K): H 8.362 8.362 8.210 0.152 RESID 28 (V): HA 3.136 3.136 3.592 -0.456 RESID 28 (V): H 7.720 7.720 8.752 -1.032 RESID 29 (G): H 7.705 7.705 7.927 -0.222 RESID 30 (P): HA 4.118 4.118 4.300 -0.182 RESID 31 (N): HA 5.917 5.917 4.879 1.038 RESID 31 (N): H 11.993 11.993 8.395 3.599 RESID 32 (L): HA 4.460 4.460 4.540 -0.080 RESID 32 (L): H 9.445 9.445 8.366 1.079 RESID 33 (H): HA 4.106 4.106 4.639 -0.533 RESID 33 (H): H 8.051 8.051 8.597 -0.546 RESID 34 (G): H 9.066 9.066 8.696 0.370 RESID 35 (I): HA 3.561 3.561 3.863 -0.302 RESID 35 (I): H 7.068 7.068 7.884 -0.816 RESID 36 (F): HA 3.912 3.912 4.404 -0.492 RESID 36 (F): H 7.901 7.901 7.711 0.190 RESID 37 (G): H 8.766 8.766 9.282 -0.516 RESID 38 (R): HA 4.615 4.615 4.545 0.070 RESID 38 (R): H 7.962 7.962 7.525 0.437 RESID 39 (H): HA 5.062 5.062 4.891 0.171 RESID 39 (H): H 8.064 8.064 8.726 -0.662 RESID 40 (S): HA 4.601 4.601 4.179 0.422 RESID 40 (S): H 8.588 8.588 8.489 0.099 RESID 41 (G): H 8.930 8.930 8.054 0.876 RESID 42 (Q): H 7.865 7.865 8.123 -0.258 RESID 43 (A): HA 4.336 4.336 4.445 -0.109 RESID 43 (A): H 8.062 8.062 7.980 0.082 RESID 44 (E): HA 4.175 4.175 4.172 0.003 RESID 44 (E): H 8.924 8.924 8.593 0.331 RESID 46 (Y): HA 3.845 3.845 4.366 -0.521 RESID 46 (Y): H 7.033 7.033 7.077 -0.044 RESID 47 (S): HA 4.283 4.283 4.258 0.025 RESID 48 (Y): HA 4.242 4.242 4.696 -0.454 RESID 48 (Y): H 7.905 7.905 8.384 -0.479 RESID 49 (T): HA 4.124 4.124 4.360 -0.236 RESID 49 (T): H 9.712 9.712 8.515 1.197 RESID 50 (D): HA 4.261 4.261 4.270 -0.009 RESID 50 (D): H 8.682 8.682 8.908 -0.226 RESID 51 (A): HA 4.182 4.182 3.969 0.213 RESID 51 (A): H 7.802 7.802 8.111 -0.309 RESID 52 (N): HA 4.687 4.687 4.490 0.197 RESID 52 (N): H 8.422 8.422 7.841 0.581 RESID 53 (I): HA 3.680 3.680 3.599 0.081 RESID 53 (I): H 7.686 7.686 7.760 -0.074 RESID 54 (K): HA 3.929 3.929 4.073 -0.144 RESID 54 (K): H 9.101 9.101 8.445 0.656 RESID 55 (K): HA 4.036 4.036 4.332 -0.296 RESID 55 (K): H 7.355 7.355 8.142 -0.787 RESID 56 (N): HA 4.325 4.325 4.490 -0.165 RESID 56 (N): H 7.506 7.506 7.565 -0.059 RESID 57 (V): HA 4.191 4.191 4.119 0.072 RESID 57 (V): H 7.341 7.341 7.942 -0.601 RESID 58 (L): HA 3.798 3.798 4.114 -0.316 RESID 58 (L): H 8.220 8.220 8.158 0.062 RESID 59 (W): HA 5.115 5.115 4.593 0.522 RESID 59 (W): H 7.973 7.973 8.820 -0.847 RESID 60 (D): HA 4.737 4.737 4.920 -0.183 RESID 60 (D): H 10.093 10.093 8.342 1.751 RESID 61 (E): HA 3.338 3.338 4.191 -0.853 RESID 61 (E): H 10.090 10.090 8.854 1.236 RESID 62 (N): HA 4.456 4.456 4.534 -0.078 RESID 62 (N): H 8.211 8.211 8.520 -0.309 RESID 63 (N): HA 4.550 4.550 4.470 0.080 RESID 63 (N): H 9.331 9.331 9.336 -0.005 RESID 64 (M): HA 4.321 4.321 4.366 -0.045 RESID 64 (M): H 8.702 8.702 8.655 0.047 RESID 65 (S): HA 3.445 3.445 4.159 -0.714 RESID 65 (S): H 7.442 7.442 7.821 -0.379 RESID 66 (E): HA 3.857 3.857 4.096 -0.239 RESID 66 (E): H 7.574 7.574 7.959 -0.385 RESID 67 (H): HA 4.279 4.279 3.800 0.479 RESID 67 (H): H 8.297 8.297 7.310 0.987 RESID 68 (L): HA 3.356 3.356 3.976 -0.620 RESID 68 (L): H 8.060 8.060 7.617 0.443 RESID 69 (T): HA 3.792 3.792 4.336 -0.544 RESID 69 (T): H 7.327 7.327 7.157 0.170 RESID 70 (N): HA 5.027 5.027 4.395 0.632 RESID 70 (N): H 6.715 6.715 8.825 -2.110 RESID 71 (P): HA 5.961 5.961 4.240 1.721 RESID 72 (A): HA 5.125 5.125 4.093 1.032 RESID 72 (A): H 9.052 9.052 8.621 0.431 RESID 73 (K): HA 4.569 4.569 4.095 0.474 RESID 73 (K): H 7.914 7.914 8.182 -0.268 RESID 74 (Y): HA 5.027 5.027 4.280 0.747 RESID 74 (Y): H 8.520 8.520 7.441 1.079 RESID 75 (I): HA 4.661 4.661 4.516 0.145 RESID 75 (I): H 9.542 9.542 8.097 1.445 RESID 76 (P): HA 5.127 5.127 4.737 0.390 RESID 77 (G): H 9.573 9.573 8.561 1.012 RESID 78 (T): HA 5.058 5.058 4.519 0.539 RESID 78 (T): H 9.274 9.274 7.333 1.941 RESID 79 (K): H 8.060 8.060 8.595 -0.535 RESID 80 (M): H 8.670 8.670 7.451 1.219 RESID 81 (A): H 8.060 8.060 8.481 -0.421 RESID 82 (F): HA 4.562 4.562 4.766 -0.204 RESID 82 (F): H 8.446 8.446 8.134 0.312 RESID 83 (G): H 7.142 7.142 7.633 -0.491 RESID 84 (G): H 8.211 8.211 8.109 0.102 RESID 85 (L): HA 4.255 4.255 4.424 -0.169 RESID 85 (L): H 8.160 8.160 8.486 -0.326 RESID 86 (K): HA 3.955 3.955 4.096 -0.141 RESID 86 (K): H 8.440 8.440 8.594 -0.154 RESID 87 (K): HA 4.370 4.370 4.395 -0.025 RESID 87 (K): H 8.800 8.800 8.102 0.698 RESID 88 (E): HA 3.426 3.426 4.039 -0.613 RESID 88 (E): H 8.971 8.971 9.051 -0.080 RESID 89 (K): HA 3.817 3.817 3.962 -0.145 RESID 89 (K): H 8.679 8.679 8.274 0.405 RESID 90 (D): HA 4.041 4.041 4.427 -0.386 RESID 90 (D): H 6.295 6.295 8.429 -2.134 RESID 91 (R): HA 3.281 3.281 4.001 -0.720 RESID 91 (R): H 7.285 7.285 7.507 -0.222 RESID 92 (N): HA 3.805 3.805 4.486 -0.681 RESID 92 (N): H 8.541 8.541 7.966 0.575 RESID 93 (D): HA 3.993 3.993 4.440 -0.447 RESID 93 (D): H 8.518 8.518 7.685 0.833 RESID 94 (L): HA 3.778 3.778 4.170 -0.392 RESID 94 (L): H 8.167 8.167 7.523 0.644 RESID 95 (I): HA 2.969 2.969 3.751 -0.782 RESID 95 (I): H 8.718 8.718 7.784 0.934 RESID 96 (T): HA 3.661 3.661 3.886 -0.225 RESID 96 (T): H 7.955 7.955 7.969 -0.014 RESID 97 (Y): HA 3.992 3.992 4.086 -0.094 RESID 97 (Y): H 7.619 7.619 7.862 -0.243 RESID 98 (L): HA 3.231 3.231 3.642 -0.411 RESID 98 (L): H 8.933 8.933 7.673 1.260 RESID 99 (K): HA 3.492 3.492 3.443 0.049 RESID 99 (K): H 8.454 8.454 7.883 0.571 RESID 100 (K): HA 4.094 4.094 3.885 0.209 RESID 100 (K): H 6.501 6.501 7.504 -1.003 RESID 101 (A): HA 3.955 3.955 4.039 -0.084 RESID 101 (A): H 8.296 8.296 7.407 0.889 RESID 102 (T): H 7.330 7.330 7.653 -0.323 N HA C CA CB H RESID -2 (K): ----- -0.757 ----- ----- ----- -1.010 RESID 2 (S): ----- ----- ----- ----- ----- 0.968 RESID 3 (A): ----- -0.426 ----- ----- ----- 0.028 RESID 4 (K): ----- 0.252 ----- ----- ----- 0.310 RESID 5 (K): ----- -0.064 ----- ----- ----- -0.009 RESID 6 (G): ----- ----- ----- ----- ----- 0.943 RESID 7 (A): ----- -1.011 ----- ----- ----- -0.609 RESID 8 (T): ----- -0.134 ----- ----- ----- -0.357 RESID 9 (L): ----- -0.273 ----- ----- ----- 0.214 RESID 10 (F): ----- -0.527 ----- ----- ----- 0.155 RESID 11 (K): ----- 0.276 ----- ----- ----- 0.509 RESID 12 (T): ----- 0.203 ----- ----- ----- -0.242 RESID 13 (R): ----- -0.015 ----- ----- ----- 0.442 RESID 14 (C): ----- -3.457 ----- ----- ----- -0.286 RESID 15 (L): ----- 1.806 ----- ----- ----- 0.287 RESID 16 (Q): ----- 0.685 ----- ----- ----- 1.654 RESID 17 (C): ----- 1.750 ----- ----- ----- 2.249 RESID 18 (H): ----- 3.897 ----- ----- ----- 2.396 RESID 19 (T): ----- 1.929 ----- ----- ----- 1.273 RESID 20 (V): ----- 1.058 ----- ----- ----- 0.586 RESID 21 (E): ----- 0.194 ----- ----- ----- 2.001 RESID 22 (K): ----- -0.377 ----- ----- ----- 0.900 RESID 23 (G): ----- ----- ----- ----- ----- 1.213 RESID 24 (G): ----- ----- ----- ----- ----- 0.445 RESID 25 (P): ----- 0.207 ----- ----- ----- ----- RESID 26 (H): ----- 0.386 ----- ----- ----- 0.591 RESID 27 (K): ----- 0.164 ----- ----- ----- 0.152 RESID 28 (V): ----- -0.456 ----- ----- ----- -1.032 RESID 29 (G): ----- ----- ----- ----- ----- -0.222 RESID 30 (P): ----- -0.182 ----- ----- ----- ----- RESID 31 (N): ----- 1.038 ----- ----- ----- 3.599 RESID 32 (L): ----- -0.080 ----- ----- ----- 1.079 RESID 33 (H): ----- -0.533 ----- ----- ----- -0.546 RESID 34 (G): ----- ----- ----- ----- ----- 0.370 RESID 35 (I): ----- -0.302 ----- ----- ----- -0.816 RESID 36 (F): ----- -0.492 ----- ----- ----- 0.190 RESID 37 (G): ----- ----- ----- ----- ----- -0.516 RESID 38 (R): ----- 0.070 ----- ----- ----- 0.437 RESID 39 (H): ----- 0.171 ----- ----- ----- -0.662 RESID 40 (S): ----- 0.422 ----- ----- ----- 0.099 RESID 41 (G): ----- ----- ----- ----- ----- 0.876 RESID 42 (Q): ----- ----- ----- ----- ----- -0.258 RESID 43 (A): ----- -0.109 ----- ----- ----- 0.082 RESID 44 (E): ----- 0.003 ----- ----- ----- 0.331 RESID 46 (Y): ----- -0.521 ----- ----- ----- -0.044 RESID 47 (S): ----- 0.025 ----- ----- ----- ----- RESID 48 (Y): ----- -0.454 ----- ----- ----- -0.479 RESID 49 (T): ----- -0.236 ----- ----- ----- 1.197 RESID 50 (D): ----- -0.009 ----- ----- ----- -0.226 RESID 51 (A): ----- 0.213 ----- ----- ----- -0.309 RESID 52 (N): ----- 0.197 ----- ----- ----- 0.581 RESID 53 (I): ----- 0.081 ----- ----- ----- -0.074 RESID 54 (K): ----- -0.144 ----- ----- ----- 0.656 RESID 55 (K): ----- -0.296 ----- ----- ----- -0.787 RESID 56 (N): ----- -0.165 ----- ----- ----- -0.059 RESID 57 (V): ----- 0.072 ----- ----- ----- -0.601 RESID 58 (L): ----- -0.316 ----- ----- ----- 0.062 RESID 59 (W): ----- 0.522 ----- ----- ----- -0.847 RESID 60 (D): ----- -0.183 ----- ----- ----- 1.751 RESID 61 (E): ----- -0.853 ----- ----- ----- 1.236 RESID 62 (N): ----- -0.078 ----- ----- ----- -0.309 RESID 63 (N): ----- 0.080 ----- ----- ----- -0.005 RESID 64 (M): ----- -0.045 ----- ----- ----- 0.047 RESID 65 (S): ----- -0.714 ----- ----- ----- -0.379 RESID 66 (E): ----- -0.239 ----- ----- ----- -0.385 RESID 67 (H): ----- 0.479 ----- ----- ----- 0.987 RESID 68 (L): ----- -0.620 ----- ----- ----- 0.443 RESID 69 (T): ----- -0.544 ----- ----- ----- 0.170 RESID 70 (N): ----- 0.632 ----- ----- ----- -2.110 RESID 71 (P): ----- 1.721 ----- ----- ----- ----- RESID 72 (A): ----- 1.032 ----- ----- ----- 0.431 RESID 73 (K): ----- 0.474 ----- ----- ----- -0.268 RESID 74 (Y): ----- 0.747 ----- ----- ----- 1.079 RESID 75 (I): ----- 0.145 ----- ----- ----- 1.445 RESID 76 (P): ----- 0.390 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 1.012 RESID 78 (T): ----- 0.539 ----- ----- ----- 1.941 RESID 79 (K): ----- ----- ----- ----- ----- -0.535 RESID 80 (M): ----- ----- ----- ----- ----- 1.219 RESID 81 (A): ----- ----- ----- ----- ----- -0.421 RESID 82 (F): ----- -0.204 ----- ----- ----- 0.312 RESID 83 (G): ----- ----- ----- ----- ----- -0.491 RESID 84 (G): ----- ----- ----- ----- ----- 0.102 RESID 85 (L): ----- -0.169 ----- ----- ----- -0.326 RESID 86 (K): ----- -0.141 ----- ----- ----- -0.154 RESID 87 (K): ----- -0.025 ----- ----- ----- 0.698 RESID 88 (E): ----- -0.613 ----- ----- ----- -0.080 RESID 89 (K): ----- -0.145 ----- ----- ----- 0.405 RESID 90 (D): ----- -0.386 ----- ----- ----- -2.134 RESID 91 (R): ----- -0.720 ----- ----- ----- -0.222 RESID 92 (N): ----- -0.681 ----- ----- ----- 0.575 RESID 93 (D): ----- -0.447 ----- ----- ----- 0.833 RESID 94 (L): ----- -0.392 ----- ----- ----- 0.644 RESID 95 (I): ----- -0.782 ----- ----- ----- 0.934 RESID 96 (T): ----- -0.225 ----- ----- ----- -0.014 RESID 97 (Y): ----- -0.094 ----- ----- ----- -0.243 RESID 98 (L): ----- -0.411 ----- ----- ----- 1.260 RESID 99 (K): ----- 0.049 ----- ----- ----- 0.571 RESID 100 (K): ----- 0.209 ----- ----- ----- -1.003 RESID 101 (A): ----- -0.084 ----- ----- ----- 0.889 RESID 102 (T): ----- ----- ----- ----- ----- -0.323 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.805 ppm Count: 86 Average Difference: -0.018 +/- 0.810 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.922 ppm Count: 97 Average Difference: -0.281 +/- 0.883 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.908 -0.649 RESID -3 (F): H 8.608 8.608 8.315 0.293 RESID -2 (K): HA 3.793 3.793 4.211 -0.418 RESID -2 (K): H 6.577 6.577 8.638 -2.061 RESID 2 (S): H 9.424 9.424 8.445 0.979 RESID 3 (A): HA 3.980 3.980 4.741 -0.761 RESID 3 (A): H 9.092 9.092 8.835 0.257 RESID 4 (K): HA 4.273 4.273 4.046 0.227 RESID 4 (K): H 8.086 8.086 8.452 -0.366 RESID 5 (K): HA 4.050 4.050 4.129 -0.079 RESID 5 (K): H 7.755 7.755 7.561 0.194 RESID 6 (G): H 8.694 8.694 8.171 0.523 RESID 7 (A): HA 2.346 2.346 2.937 -0.591 RESID 7 (A): H 7.999 7.999 8.410 -0.411 RESID 8 (T): HA 3.898 3.898 3.999 -0.101 RESID 8 (T): H 7.203 7.203 7.505 -0.302 RESID 9 (L): HA 3.844 3.844 4.082 -0.238 RESID 9 (L): H 7.846 7.846 7.875 -0.029 RESID 10 (F): HA 3.503 3.503 4.055 -0.552 RESID 10 (F): H 8.651 8.651 8.510 0.141 RESID 11 (K): HA 4.223 4.223 3.966 0.257 RESID 11 (K): H 8.365 8.365 7.974 0.391 RESID 12 (T): HA 4.361 4.361 4.144 0.217 RESID 12 (T): H 7.959 7.959 8.181 -0.222 RESID 13 (R): HA 4.586 4.586 4.562 0.024 RESID 13 (R): H 8.338 8.338 7.869 0.469 RESID 14 (C): HA 0.914 0.914 4.375 -3.461 RESID 14 (C): H 8.047 8.047 8.168 -0.121 RESID 15 (L): HA 6.118 6.118 4.390 1.728 RESID 15 (L): H 8.070 8.070 7.693 0.377 RESID 16 (Q): HA 4.658 4.658 3.950 0.708 RESID 16 (Q): H 10.022 10.022 8.379 1.643 RESID 17 (C): HA 6.188 6.188 4.408 1.780 RESID 17 (C): H 9.730 9.730 7.427 2.303 RESID 18 (H): HA 8.844 8.844 4.862 3.982 RESID 18 (H): H 11.098 11.098 8.691 2.407 RESID 19 (T): HA 6.298 6.298 4.351 1.947 RESID 19 (T): H 10.180 10.180 8.670 1.510 RESID 20 (V): HA 5.004 5.004 3.976 1.028 RESID 20 (V): H 8.927 8.927 8.161 0.766 RESID 21 (E): HA 4.619 4.619 4.604 0.015 RESID 21 (E): H 9.460 9.460 8.185 1.275 RESID 22 (K): HA 3.626 3.626 3.608 0.018 RESID 22 (K): H 9.064 9.064 8.550 0.514 RESID 23 (G): H 9.543 9.543 8.135 1.408 RESID 24 (G): H 8.296 8.296 7.709 0.587 RESID 25 (P): HA 4.497 4.497 4.303 0.194 RESID 26 (H): HA 5.275 5.275 4.785 0.490 RESID 26 (H): H 8.931 8.931 8.476 0.455 RESID 27 (K): HA 4.670 4.670 4.521 0.149 RESID 27 (K): H 8.362 8.362 7.896 0.466 RESID 28 (V): HA 3.136 3.136 3.882 -0.746 RESID 28 (V): H 7.720 7.720 8.097 -0.377 RESID 29 (G): H 7.705 7.705 7.239 0.466 RESID 30 (P): HA 4.118 4.118 4.378 -0.260 RESID 31 (N): HA 5.917 5.917 4.797 1.120 RESID 31 (N): H 11.993 11.993 8.337 3.656 RESID 32 (L): HA 4.460 4.460 4.526 -0.066 RESID 32 (L): H 9.445 9.445 8.350 1.095 RESID 33 (H): HA 4.106 4.106 4.722 -0.616 RESID 33 (H): H 8.051 8.051 8.667 -0.616 RESID 34 (G): H 9.066 9.066 8.618 0.448 RESID 35 (I): HA 3.561 3.561 4.046 -0.485 RESID 35 (I): H 7.068 7.068 8.036 -0.968 RESID 36 (F): HA 3.912 3.912 4.361 -0.449 RESID 36 (F): H 7.901 7.901 7.753 0.148 RESID 37 (G): H 8.766 8.766 9.212 -0.446 RESID 38 (R): HA 4.615 4.615 4.591 0.024 RESID 38 (R): H 7.962 7.962 7.657 0.305 RESID 39 (H): HA 5.062 5.062 4.952 0.110 RESID 39 (H): H 8.064 8.064 8.751 -0.687 RESID 40 (S): HA 4.601 4.601 4.504 0.097 RESID 40 (S): H 8.588 8.588 8.119 0.469 RESID 41 (G): H 8.930 8.930 8.879 0.051 RESID 42 (Q): H 7.865 7.865 7.882 -0.017 RESID 43 (A): HA 4.336 4.336 4.237 0.099 RESID 43 (A): H 8.062 8.062 8.512 -0.450 RESID 44 (E): HA 4.175 4.175 4.117 0.058 RESID 44 (E): H 8.924 8.924 7.860 1.064 RESID 46 (Y): HA 3.845 3.845 3.886 -0.041 RESID 46 (Y): H 7.033 7.033 8.232 -1.199 RESID 47 (S): HA 4.283 4.283 4.423 -0.140 RESID 48 (Y): HA 4.242 4.242 4.861 -0.619 RESID 48 (Y): H 7.905 7.905 8.659 -0.754 RESID 49 (T): HA 4.124 4.124 4.446 -0.322 RESID 49 (T): H 9.712 9.712 8.412 1.300 RESID 50 (D): HA 4.261 4.261 4.302 -0.041 RESID 50 (D): H 8.682 8.682 8.982 -0.300 RESID 51 (A): HA 4.182 4.182 3.900 0.282 RESID 51 (A): H 7.802 7.802 8.227 -0.425 RESID 52 (N): HA 4.687 4.687 4.618 0.069 RESID 52 (N): H 8.422 8.422 7.845 0.577 RESID 53 (I): HA 3.680 3.680 3.681 -0.001 RESID 53 (I): H 7.686 7.686 7.828 -0.142 RESID 54 (K): HA 3.929 3.929 4.081 -0.152 RESID 54 (K): H 9.101 9.101 8.187 0.914 RESID 55 (K): HA 4.036 4.036 4.350 -0.314 RESID 55 (K): H 7.355 7.355 8.076 -0.721 RESID 56 (N): HA 4.325 4.325 4.725 -0.400 RESID 56 (N): H 7.506 7.506 8.523 -1.017 RESID 57 (V): HA 4.191 4.191 4.109 0.082 RESID 57 (V): H 7.341 7.341 8.267 -0.926 RESID 58 (L): HA 3.798 3.798 4.128 -0.330 RESID 58 (L): H 8.220 8.220 8.147 0.073 RESID 59 (W): HA 5.115 5.115 4.577 0.538 RESID 59 (W): H 7.973 7.973 8.982 -1.009 RESID 60 (D): HA 4.737 4.737 4.948 -0.211 RESID 60 (D): H 10.093 10.093 8.356 1.737 RESID 61 (E): HA 3.338 3.338 4.255 -0.917 RESID 61 (E): H 10.090 10.090 8.916 1.174 RESID 62 (N): HA 4.456 4.456 4.592 -0.136 RESID 62 (N): H 8.211 8.211 8.497 -0.286 RESID 63 (N): HA 4.550 4.550 4.513 0.037 RESID 63 (N): H 9.331 9.331 8.415 0.916 RESID 64 (M): HA 4.321 4.321 4.182 0.139 RESID 64 (M): H 8.702 8.702 8.825 -0.123 RESID 65 (S): HA 3.445 3.445 4.106 -0.661 RESID 65 (S): H 7.442 7.442 7.927 -0.485 RESID 66 (E): HA 3.857 3.857 4.154 -0.297 RESID 66 (E): H 7.574 7.574 7.718 -0.144 RESID 67 (H): HA 4.279 4.279 3.886 0.393 RESID 67 (H): H 8.297 8.297 7.818 0.479 RESID 68 (L): HA 3.356 3.356 3.911 -0.555 RESID 68 (L): H 8.060 8.060 7.931 0.129 RESID 69 (T): HA 3.792 3.792 4.039 -0.247 RESID 69 (T): H 7.327 7.327 7.493 -0.166 RESID 70 (N): HA 5.027 5.027 5.101 -0.074 RESID 70 (N): H 6.715 6.715 7.502 -0.787 RESID 71 (P): HA 5.961 5.961 3.950 2.011 RESID 72 (A): HA 5.125 5.125 4.028 1.097 RESID 72 (A): H 9.052 9.052 8.533 0.519 RESID 73 (K): HA 4.569 4.569 4.040 0.529 RESID 73 (K): H 7.914 7.914 7.954 -0.040 RESID 74 (Y): HA 5.027 5.027 4.253 0.774 RESID 74 (Y): H 8.520 8.520 7.650 0.870 RESID 75 (I): HA 4.661 4.661 4.780 -0.119 RESID 75 (I): H 9.542 9.542 8.001 1.541 RESID 76 (P): HA 5.127 5.127 4.503 0.624 RESID 77 (G): H 9.573 9.573 8.695 0.878 RESID 78 (T): HA 5.058 5.058 4.578 0.480 RESID 78 (T): H 9.274 9.274 7.574 1.700 RESID 79 (K): H 8.060 8.060 8.526 -0.466 RESID 80 (M): H 8.670 8.670 7.489 1.181 RESID 81 (A): H 8.060 8.060 8.574 -0.514 RESID 82 (F): HA 4.562 4.562 4.581 -0.019 RESID 82 (F): H 8.446 8.446 8.349 0.097 RESID 83 (G): H 7.142 7.142 7.735 -0.593 RESID 84 (G): H 8.211 8.211 8.135 0.076 RESID 85 (L): HA 4.255 4.255 4.551 -0.296 RESID 85 (L): H 8.160 8.160 7.889 0.271 RESID 86 (K): HA 3.955 3.955 4.282 -0.327 RESID 86 (K): H 8.440 8.440 8.700 -0.260 RESID 87 (K): HA 4.370 4.370 4.493 -0.123 RESID 87 (K): H 8.800 8.800 7.799 1.001 RESID 88 (E): HA 3.426 3.426 3.964 -0.538 RESID 88 (E): H 8.971 8.971 9.150 -0.179 RESID 89 (K): HA 3.817 3.817 4.005 -0.188 RESID 89 (K): H 8.679 8.679 8.278 0.401 RESID 90 (D): HA 4.041 4.041 4.409 -0.368 RESID 90 (D): H 6.295 6.295 8.414 -2.119 RESID 91 (R): HA 3.281 3.281 3.940 -0.659 RESID 91 (R): H 7.285 7.285 7.748 -0.463 RESID 92 (N): HA 3.805 3.805 4.000 -0.195 RESID 92 (N): H 8.541 8.541 8.361 0.180 RESID 93 (D): HA 3.993 3.993 4.553 -0.560 RESID 93 (D): H 8.518 8.518 7.525 0.993 RESID 94 (L): HA 3.778 3.778 4.144 -0.366 RESID 94 (L): H 8.167 8.167 7.444 0.723 RESID 95 (I): HA 2.969 2.969 3.741 -0.772 RESID 95 (I): H 8.718 8.718 7.426 1.292 RESID 96 (T): HA 3.661 3.661 3.980 -0.319 RESID 96 (T): H 7.955 7.955 7.978 -0.023 RESID 97 (Y): HA 3.992 3.992 4.067 -0.075 RESID 97 (Y): H 7.619 7.619 8.081 -0.462 RESID 98 (L): HA 3.231 3.231 3.697 -0.466 RESID 98 (L): H 8.933 8.933 7.707 1.226 RESID 99 (K): HA 3.492 3.492 3.096 0.396 RESID 99 (K): H 8.454 8.454 8.229 0.225 RESID 100 (K): HA 4.094 4.094 3.889 0.205 RESID 100 (K): H 6.501 6.501 7.685 -1.184 RESID 101 (A): HA 3.955 3.955 4.072 -0.117 RESID 101 (A): H 8.296 8.296 7.483 0.813 RESID 102 (T): H 7.330 7.330 7.490 -0.160 N HA C CA CB H RESID -2 (K): ----- -0.418 ----- ----- ----- -2.061 RESID 2 (S): ----- ----- ----- ----- ----- 0.979 RESID 3 (A): ----- -0.761 ----- ----- ----- 0.257 RESID 4 (K): ----- 0.227 ----- ----- ----- -0.366 RESID 5 (K): ----- -0.079 ----- ----- ----- 0.194 RESID 6 (G): ----- ----- ----- ----- ----- 0.523 RESID 7 (A): ----- -0.591 ----- ----- ----- -0.411 RESID 8 (T): ----- -0.101 ----- ----- ----- -0.302 RESID 9 (L): ----- -0.238 ----- ----- ----- -0.029 RESID 10 (F): ----- -0.552 ----- ----- ----- 0.141 RESID 11 (K): ----- 0.257 ----- ----- ----- 0.391 RESID 12 (T): ----- 0.217 ----- ----- ----- -0.222 RESID 13 (R): ----- 0.024 ----- ----- ----- 0.469 RESID 14 (C): ----- -3.461 ----- ----- ----- -0.121 RESID 15 (L): ----- 1.728 ----- ----- ----- 0.377 RESID 16 (Q): ----- 0.708 ----- ----- ----- 1.643 RESID 17 (C): ----- 1.780 ----- ----- ----- 2.303 RESID 18 (H): ----- 3.982 ----- ----- ----- 2.407 RESID 19 (T): ----- 1.947 ----- ----- ----- 1.510 RESID 20 (V): ----- 1.028 ----- ----- ----- 0.766 RESID 21 (E): ----- 0.015 ----- ----- ----- 1.275 RESID 22 (K): ----- 0.018 ----- ----- ----- 0.514 RESID 23 (G): ----- ----- ----- ----- ----- 1.408 RESID 24 (G): ----- ----- ----- ----- ----- 0.587 RESID 25 (P): ----- 0.194 ----- ----- ----- ----- RESID 26 (H): ----- 0.490 ----- ----- ----- 0.455 RESID 27 (K): ----- 0.149 ----- ----- ----- 0.466 RESID 28 (V): ----- -0.746 ----- ----- ----- -0.377 RESID 29 (G): ----- ----- ----- ----- ----- 0.466 RESID 30 (P): ----- -0.260 ----- ----- ----- ----- RESID 31 (N): ----- 1.120 ----- ----- ----- 3.656 RESID 32 (L): ----- -0.066 ----- ----- ----- 1.095 RESID 33 (H): ----- -0.616 ----- ----- ----- -0.616 RESID 34 (G): ----- ----- ----- ----- ----- 0.448 RESID 35 (I): ----- -0.485 ----- ----- ----- -0.968 RESID 36 (F): ----- -0.449 ----- ----- ----- 0.148 RESID 37 (G): ----- ----- ----- ----- ----- -0.446 RESID 38 (R): ----- 0.024 ----- ----- ----- 0.305 RESID 39 (H): ----- 0.110 ----- ----- ----- -0.687 RESID 40 (S): ----- 0.097 ----- ----- ----- 0.469 RESID 41 (G): ----- ----- ----- ----- ----- 0.051 RESID 42 (Q): ----- ----- ----- ----- ----- -0.017 RESID 43 (A): ----- 0.099 ----- ----- ----- -0.450 RESID 44 (E): ----- 0.058 ----- ----- ----- 1.064 RESID 46 (Y): ----- -0.041 ----- ----- ----- -1.199 RESID 47 (S): ----- -0.140 ----- ----- ----- ----- RESID 48 (Y): ----- -0.619 ----- ----- ----- -0.754 RESID 49 (T): ----- -0.322 ----- ----- ----- 1.300 RESID 50 (D): ----- -0.041 ----- ----- ----- -0.300 RESID 51 (A): ----- 0.282 ----- ----- ----- -0.425 RESID 52 (N): ----- 0.069 ----- ----- ----- 0.577 RESID 53 (I): ----- -0.001 ----- ----- ----- -0.142 RESID 54 (K): ----- -0.152 ----- ----- ----- 0.914 RESID 55 (K): ----- -0.314 ----- ----- ----- -0.721 RESID 56 (N): ----- -0.400 ----- ----- ----- -1.017 RESID 57 (V): ----- 0.082 ----- ----- ----- -0.926 RESID 58 (L): ----- -0.330 ----- ----- ----- 0.073 RESID 59 (W): ----- 0.538 ----- ----- ----- -1.009 RESID 60 (D): ----- -0.211 ----- ----- ----- 1.737 RESID 61 (E): ----- -0.917 ----- ----- ----- 1.174 RESID 62 (N): ----- -0.136 ----- ----- ----- -0.286 RESID 63 (N): ----- 0.037 ----- ----- ----- 0.916 RESID 64 (M): ----- 0.139 ----- ----- ----- -0.123 RESID 65 (S): ----- -0.661 ----- ----- ----- -0.485 RESID 66 (E): ----- -0.297 ----- ----- ----- -0.144 RESID 67 (H): ----- 0.393 ----- ----- ----- 0.479 RESID 68 (L): ----- -0.555 ----- ----- ----- 0.129 RESID 69 (T): ----- -0.247 ----- ----- ----- -0.166 RESID 70 (N): ----- -0.074 ----- ----- ----- -0.787 RESID 71 (P): ----- 2.011 ----- ----- ----- ----- RESID 72 (A): ----- 1.097 ----- ----- ----- 0.519 RESID 73 (K): ----- 0.529 ----- ----- ----- -0.040 RESID 74 (Y): ----- 0.774 ----- ----- ----- 0.870 RESID 75 (I): ----- -0.119 ----- ----- ----- 1.541 RESID 76 (P): ----- 0.624 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.878 RESID 78 (T): ----- 0.480 ----- ----- ----- 1.700 RESID 79 (K): ----- ----- ----- ----- ----- -0.466 RESID 80 (M): ----- ----- ----- ----- ----- 1.181 RESID 81 (A): ----- ----- ----- ----- ----- -0.514 RESID 82 (F): ----- -0.019 ----- ----- ----- 0.097 RESID 83 (G): ----- ----- ----- ----- ----- -0.593 RESID 84 (G): ----- ----- ----- ----- ----- 0.076 RESID 85 (L): ----- -0.296 ----- ----- ----- 0.271 RESID 86 (K): ----- -0.327 ----- ----- ----- -0.260 RESID 87 (K): ----- -0.123 ----- ----- ----- 1.001 RESID 88 (E): ----- -0.538 ----- ----- ----- -0.179 RESID 89 (K): ----- -0.188 ----- ----- ----- 0.401 RESID 90 (D): ----- -0.368 ----- ----- ----- -2.119 RESID 91 (R): ----- -0.659 ----- ----- ----- -0.463 RESID 92 (N): ----- -0.195 ----- ----- ----- 0.180 RESID 93 (D): ----- -0.560 ----- ----- ----- 0.993 RESID 94 (L): ----- -0.366 ----- ----- ----- 0.723 RESID 95 (I): ----- -0.772 ----- ----- ----- 1.292 RESID 96 (T): ----- -0.319 ----- ----- ----- -0.023 RESID 97 (Y): ----- -0.075 ----- ----- ----- -0.462 RESID 98 (L): ----- -0.466 ----- ----- ----- 1.226 RESID 99 (K): ----- 0.396 ----- ----- ----- 0.225 RESID 100 (K): ----- 0.205 ----- ----- ----- -1.184 RESID 101 (A): ----- -0.117 ----- ----- ----- 0.813 RESID 102 (T): ----- ----- ----- ----- ----- -0.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.815 ppm Count: 86 Average Difference: -0.017 +/- 0.820 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.932 ppm Count: 97 Average Difference: -0.247 +/- 0.903 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.521 -0.262 RESID -3 (F): H 8.608 8.608 8.520 0.088 RESID -2 (K): HA 3.793 3.793 4.267 -0.474 RESID -2 (K): H 6.577 6.577 7.928 -1.351 RESID 2 (S): H 9.424 9.424 8.167 1.257 RESID 3 (A): HA 3.980 3.980 4.962 -0.982 RESID 3 (A): H 9.092 9.092 8.631 0.461 RESID 4 (K): HA 4.273 4.273 4.341 -0.068 RESID 4 (K): H 8.086 8.086 8.168 -0.082 RESID 5 (K): HA 4.050 4.050 4.161 -0.111 RESID 5 (K): H 7.755 7.755 8.034 -0.279 RESID 6 (G): H 8.694 8.694 8.924 -0.230 RESID 7 (A): HA 2.346 2.346 3.144 -0.798 RESID 7 (A): H 7.999 7.999 8.147 -0.148 RESID 8 (T): HA 3.898 3.898 4.025 -0.127 RESID 8 (T): H 7.203 7.203 7.684 -0.481 RESID 9 (L): HA 3.844 3.844 4.090 -0.246 RESID 9 (L): H 7.846 7.846 8.697 -0.851 RESID 10 (F): HA 3.503 3.503 3.969 -0.466 RESID 10 (F): H 8.651 8.651 8.137 0.514 RESID 11 (K): HA 4.223 4.223 3.944 0.279 RESID 11 (K): H 8.365 8.365 7.655 0.710 RESID 12 (T): HA 4.361 4.361 4.149 0.212 RESID 12 (T): H 7.959 7.959 8.209 -0.250 RESID 13 (R): HA 4.586 4.586 4.594 -0.008 RESID 13 (R): H 8.338 8.338 7.850 0.488 RESID 14 (C): HA 0.914 0.914 4.258 -3.344 RESID 14 (C): H 8.047 8.047 8.327 -0.280 RESID 15 (L): HA 6.118 6.118 4.254 1.864 RESID 15 (L): H 8.070 8.070 7.830 0.240 RESID 16 (Q): HA 4.658 4.658 3.979 0.679 RESID 16 (Q): H 10.022 10.022 8.389 1.633 RESID 17 (C): HA 6.188 6.188 4.410 1.778 RESID 17 (C): H 9.730 9.730 7.350 2.380 RESID 18 (H): HA 8.844 8.844 4.870 3.974 RESID 18 (H): H 11.098 11.098 8.554 2.544 RESID 19 (T): HA 6.298 6.298 4.420 1.878 RESID 19 (T): H 10.180 10.180 8.588 1.592 RESID 20 (V): HA 5.004 5.004 3.959 1.045 RESID 20 (V): H 8.927 8.927 8.108 0.819 RESID 21 (E): HA 4.619 4.619 4.417 0.202 RESID 21 (E): H 9.460 9.460 7.319 2.141 RESID 22 (K): HA 3.626 3.626 3.938 -0.312 RESID 22 (K): H 9.064 9.064 8.422 0.642 RESID 23 (G): H 9.543 9.543 8.216 1.327 RESID 24 (G): H 8.296 8.296 7.727 0.569 RESID 25 (P): HA 4.497 4.497 4.187 0.310 RESID 26 (H): HA 5.275 5.275 4.345 0.930 RESID 26 (H): H 8.931 8.931 8.196 0.735 RESID 27 (K): HA 4.670 4.670 4.243 0.427 RESID 27 (K): H 8.362 8.362 8.227 0.135 RESID 28 (V): HA 3.136 3.136 3.823 -0.687 RESID 28 (V): H 7.720 7.720 8.408 -0.688 RESID 29 (G): H 7.705 7.705 7.262 0.443 RESID 30 (P): HA 4.118 4.118 4.301 -0.183 RESID 31 (N): HA 5.917 5.917 4.742 1.175 RESID 31 (N): H 11.993 11.993 8.576 3.417 RESID 32 (L): HA 4.460 4.460 4.542 -0.082 RESID 32 (L): H 9.445 9.445 8.677 0.768 RESID 33 (H): HA 4.106 4.106 4.640 -0.534 RESID 33 (H): H 8.051 8.051 8.345 -0.294 RESID 34 (G): H 9.066 9.066 8.655 0.411 RESID 35 (I): HA 3.561 3.561 3.712 -0.151 RESID 35 (I): H 7.068 7.068 7.731 -0.663 RESID 36 (F): HA 3.912 3.912 4.312 -0.400 RESID 36 (F): H 7.901 7.901 7.591 0.310 RESID 37 (G): H 8.766 8.766 9.106 -0.340 RESID 38 (R): HA 4.615 4.615 4.504 0.111 RESID 38 (R): H 7.962 7.962 7.513 0.449 RESID 39 (H): HA 5.062 5.062 5.028 0.034 RESID 39 (H): H 8.064 8.064 8.722 -0.658 RESID 40 (S): HA 4.601 4.601 4.334 0.267 RESID 40 (S): H 8.588 8.588 8.349 0.239 RESID 41 (G): H 8.930 8.930 7.930 1.000 RESID 42 (Q): H 7.865 7.865 8.196 -0.331 RESID 43 (A): HA 4.336 4.336 4.465 -0.129 RESID 43 (A): H 8.062 8.062 8.396 -0.334 RESID 44 (E): HA 4.175 4.175 4.138 0.037 RESID 44 (E): H 8.924 8.924 8.537 0.387 RESID 46 (Y): HA 3.845 3.845 4.562 -0.717 RESID 46 (Y): H 7.033 7.033 7.386 -0.353 RESID 47 (S): HA 4.283 4.283 4.332 -0.049 RESID 48 (Y): HA 4.242 4.242 4.819 -0.577 RESID 48 (Y): H 7.905 7.905 8.386 -0.481 RESID 49 (T): HA 4.124 4.124 4.414 -0.290 RESID 49 (T): H 9.712 9.712 8.423 1.289 RESID 50 (D): HA 4.261 4.261 4.322 -0.061 RESID 50 (D): H 8.682 8.682 9.033 -0.351 RESID 51 (A): HA 4.182 4.182 3.932 0.250 RESID 51 (A): H 7.802 7.802 8.288 -0.486 RESID 52 (N): HA 4.687 4.687 4.553 0.134 RESID 52 (N): H 8.422 8.422 7.901 0.521 RESID 53 (I): HA 3.680 3.680 3.631 0.049 RESID 53 (I): H 7.686 7.686 7.855 -0.169 RESID 54 (K): HA 3.929 3.929 4.089 -0.160 RESID 54 (K): H 9.101 9.101 8.488 0.613 RESID 55 (K): HA 4.036 4.036 4.411 -0.375 RESID 55 (K): H 7.355 7.355 7.920 -0.565 RESID 56 (N): HA 4.325 4.325 4.428 -0.103 RESID 56 (N): H 7.506 7.506 7.632 -0.126 RESID 57 (V): HA 4.191 4.191 4.228 -0.037 RESID 57 (V): H 7.341 7.341 7.635 -0.294 RESID 58 (L): HA 3.798 3.798 3.885 -0.087 RESID 58 (L): H 8.220 8.220 8.153 0.067 RESID 59 (W): HA 5.115 5.115 4.555 0.560 RESID 59 (W): H 7.973 7.973 8.964 -0.991 RESID 60 (D): HA 4.737 4.737 4.930 -0.193 RESID 60 (D): H 10.093 10.093 8.421 1.672 RESID 61 (E): HA 3.338 3.338 4.225 -0.887 RESID 61 (E): H 10.090 10.090 8.840 1.250 RESID 62 (N): HA 4.456 4.456 4.594 -0.138 RESID 62 (N): H 8.211 8.211 8.461 -0.250 RESID 63 (N): HA 4.550 4.550 4.561 -0.011 RESID 63 (N): H 9.331 9.331 8.466 0.865 RESID 64 (M): HA 4.321 4.321 4.171 0.150 RESID 64 (M): H 8.702 8.702 8.757 -0.055 RESID 65 (S): HA 3.445 3.445 4.232 -0.787 RESID 65 (S): H 7.442 7.442 7.806 -0.364 RESID 66 (E): HA 3.857 3.857 4.250 -0.393 RESID 66 (E): H 7.574 7.574 7.702 -0.128 RESID 67 (H): HA 4.279 4.279 3.895 0.384 RESID 67 (H): H 8.297 8.297 7.965 0.332 RESID 68 (L): HA 3.356 3.356 4.187 -0.831 RESID 68 (L): H 8.060 8.060 7.884 0.176 RESID 69 (T): HA 3.792 3.792 4.119 -0.327 RESID 69 (T): H 7.327 7.327 7.703 -0.376 RESID 70 (N): HA 5.027 5.027 5.034 -0.007 RESID 70 (N): H 6.715 6.715 7.700 -0.985 RESID 71 (P): HA 5.961 5.961 4.221 1.740 RESID 72 (A): HA 5.125 5.125 4.066 1.059 RESID 72 (A): H 9.052 9.052 8.515 0.537 RESID 73 (K): HA 4.569 4.569 4.288 0.281 RESID 73 (K): H 7.914 7.914 7.920 -0.006 RESID 74 (Y): HA 5.027 5.027 4.274 0.753 RESID 74 (Y): H 8.520 8.520 7.511 1.009 RESID 75 (I): HA 4.661 4.661 4.796 -0.135 RESID 75 (I): H 9.542 9.542 7.464 2.078 RESID 76 (P): HA 5.127 5.127 4.591 0.536 RESID 77 (G): H 9.573 9.573 8.838 0.735 RESID 78 (T): HA 5.058 5.058 4.726 0.332 RESID 78 (T): H 9.274 9.274 7.544 1.730 RESID 79 (K): H 8.060 8.060 8.511 -0.451 RESID 80 (M): H 8.670 8.670 7.951 0.719 RESID 81 (A): H 8.060 8.060 8.634 -0.574 RESID 82 (F): HA 4.562 4.562 4.509 0.053 RESID 82 (F): H 8.446 8.446 7.817 0.629 RESID 83 (G): H 7.142 7.142 7.651 -0.509 RESID 84 (G): H 8.211 8.211 8.056 0.155 RESID 85 (L): HA 4.255 4.255 4.512 -0.257 RESID 85 (L): H 8.160 8.160 8.051 0.109 RESID 86 (K): HA 3.955 3.955 4.060 -0.105 RESID 86 (K): H 8.440 8.440 8.601 -0.161 RESID 87 (K): HA 4.370 4.370 4.375 -0.005 RESID 87 (K): H 8.800 8.800 8.026 0.774 RESID 88 (E): HA 3.426 3.426 4.073 -0.647 RESID 88 (E): H 8.971 8.971 9.055 -0.084 RESID 89 (K): HA 3.817 3.817 3.892 -0.075 RESID 89 (K): H 8.679 8.679 8.438 0.241 RESID 90 (D): HA 4.041 4.041 4.411 -0.370 RESID 90 (D): H 6.295 6.295 8.496 -2.201 RESID 91 (R): HA 3.281 3.281 4.033 -0.752 RESID 91 (R): H 7.285 7.285 7.536 -0.251 RESID 92 (N): HA 3.805 3.805 4.388 -0.583 RESID 92 (N): H 8.541 8.541 8.325 0.216 RESID 93 (D): HA 3.993 3.993 4.497 -0.504 RESID 93 (D): H 8.518 8.518 7.585 0.933 RESID 94 (L): HA 3.778 3.778 4.130 -0.352 RESID 94 (L): H 8.167 8.167 7.458 0.709 RESID 95 (I): HA 2.969 2.969 3.807 -0.838 RESID 95 (I): H 8.718 8.718 7.878 0.840 RESID 96 (T): HA 3.661 3.661 4.071 -0.410 RESID 96 (T): H 7.955 7.955 8.068 -0.113 RESID 97 (Y): HA 3.992 3.992 4.097 -0.105 RESID 97 (Y): H 7.619 7.619 8.008 -0.389 RESID 98 (L): HA 3.231 3.231 3.716 -0.485 RESID 98 (L): H 8.933 8.933 7.748 1.185 RESID 99 (K): HA 3.492 3.492 3.018 0.474 RESID 99 (K): H 8.454 8.454 8.340 0.114 RESID 100 (K): HA 4.094 4.094 3.928 0.166 RESID 100 (K): H 6.501 6.501 7.731 -1.230 RESID 101 (A): HA 3.955 3.955 3.995 -0.040 RESID 101 (A): H 8.296 8.296 7.232 1.064 RESID 102 (T): H 7.330 7.330 7.452 -0.122 N HA C CA CB H RESID -2 (K): ----- -0.474 ----- ----- ----- -1.351 RESID 2 (S): ----- ----- ----- ----- ----- 1.257 RESID 3 (A): ----- -0.982 ----- ----- ----- 0.461 RESID 4 (K): ----- -0.068 ----- ----- ----- -0.082 RESID 5 (K): ----- -0.111 ----- ----- ----- -0.279 RESID 6 (G): ----- ----- ----- ----- ----- -0.230 RESID 7 (A): ----- -0.798 ----- ----- ----- -0.148 RESID 8 (T): ----- -0.127 ----- ----- ----- -0.481 RESID 9 (L): ----- -0.246 ----- ----- ----- -0.851 RESID 10 (F): ----- -0.466 ----- ----- ----- 0.514 RESID 11 (K): ----- 0.279 ----- ----- ----- 0.710 RESID 12 (T): ----- 0.212 ----- ----- ----- -0.250 RESID 13 (R): ----- -0.008 ----- ----- ----- 0.488 RESID 14 (C): ----- -3.344 ----- ----- ----- -0.280 RESID 15 (L): ----- 1.864 ----- ----- ----- 0.240 RESID 16 (Q): ----- 0.679 ----- ----- ----- 1.633 RESID 17 (C): ----- 1.778 ----- ----- ----- 2.380 RESID 18 (H): ----- 3.974 ----- ----- ----- 2.544 RESID 19 (T): ----- 1.878 ----- ----- ----- 1.592 RESID 20 (V): ----- 1.045 ----- ----- ----- 0.819 RESID 21 (E): ----- 0.202 ----- ----- ----- 2.141 RESID 22 (K): ----- -0.312 ----- ----- ----- 0.642 RESID 23 (G): ----- ----- ----- ----- ----- 1.327 RESID 24 (G): ----- ----- ----- ----- ----- 0.569 RESID 25 (P): ----- 0.310 ----- ----- ----- ----- RESID 26 (H): ----- 0.930 ----- ----- ----- 0.735 RESID 27 (K): ----- 0.427 ----- ----- ----- 0.135 RESID 28 (V): ----- -0.687 ----- ----- ----- -0.688 RESID 29 (G): ----- ----- ----- ----- ----- 0.443 RESID 30 (P): ----- -0.183 ----- ----- ----- ----- RESID 31 (N): ----- 1.175 ----- ----- ----- 3.417 RESID 32 (L): ----- -0.082 ----- ----- ----- 0.768 RESID 33 (H): ----- -0.534 ----- ----- ----- -0.294 RESID 34 (G): ----- ----- ----- ----- ----- 0.411 RESID 35 (I): ----- -0.151 ----- ----- ----- -0.663 RESID 36 (F): ----- -0.400 ----- ----- ----- 0.310 RESID 37 (G): ----- ----- ----- ----- ----- -0.340 RESID 38 (R): ----- 0.111 ----- ----- ----- 0.449 RESID 39 (H): ----- 0.034 ----- ----- ----- -0.658 RESID 40 (S): ----- 0.267 ----- ----- ----- 0.239 RESID 41 (G): ----- ----- ----- ----- ----- 1.000 RESID 42 (Q): ----- ----- ----- ----- ----- -0.331 RESID 43 (A): ----- -0.129 ----- ----- ----- -0.334 RESID 44 (E): ----- 0.037 ----- ----- ----- 0.387 RESID 46 (Y): ----- -0.717 ----- ----- ----- -0.353 RESID 47 (S): ----- -0.049 ----- ----- ----- ----- RESID 48 (Y): ----- -0.577 ----- ----- ----- -0.481 RESID 49 (T): ----- -0.290 ----- ----- ----- 1.289 RESID 50 (D): ----- -0.061 ----- ----- ----- -0.351 RESID 51 (A): ----- 0.250 ----- ----- ----- -0.486 RESID 52 (N): ----- 0.134 ----- ----- ----- 0.521 RESID 53 (I): ----- 0.049 ----- ----- ----- -0.169 RESID 54 (K): ----- -0.160 ----- ----- ----- 0.613 RESID 55 (K): ----- -0.375 ----- ----- ----- -0.565 RESID 56 (N): ----- -0.103 ----- ----- ----- -0.126 RESID 57 (V): ----- -0.037 ----- ----- ----- -0.294 RESID 58 (L): ----- -0.087 ----- ----- ----- 0.067 RESID 59 (W): ----- 0.560 ----- ----- ----- -0.991 RESID 60 (D): ----- -0.193 ----- ----- ----- 1.672 RESID 61 (E): ----- -0.887 ----- ----- ----- 1.250 RESID 62 (N): ----- -0.138 ----- ----- ----- -0.250 RESID 63 (N): ----- -0.011 ----- ----- ----- 0.865 RESID 64 (M): ----- 0.150 ----- ----- ----- -0.055 RESID 65 (S): ----- -0.787 ----- ----- ----- -0.364 RESID 66 (E): ----- -0.393 ----- ----- ----- -0.128 RESID 67 (H): ----- 0.384 ----- ----- ----- 0.332 RESID 68 (L): ----- -0.831 ----- ----- ----- 0.176 RESID 69 (T): ----- -0.327 ----- ----- ----- -0.376 RESID 70 (N): ----- -0.007 ----- ----- ----- -0.985 RESID 71 (P): ----- 1.740 ----- ----- ----- ----- RESID 72 (A): ----- 1.059 ----- ----- ----- 0.537 RESID 73 (K): ----- 0.281 ----- ----- ----- -0.006 RESID 74 (Y): ----- 0.753 ----- ----- ----- 1.009 RESID 75 (I): ----- -0.135 ----- ----- ----- 2.078 RESID 76 (P): ----- 0.536 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.735 RESID 78 (T): ----- 0.332 ----- ----- ----- 1.730 RESID 79 (K): ----- ----- ----- ----- ----- -0.451 RESID 80 (M): ----- ----- ----- ----- ----- 0.719 RESID 81 (A): ----- ----- ----- ----- ----- -0.574 RESID 82 (F): ----- 0.053 ----- ----- ----- 0.629 RESID 83 (G): ----- ----- ----- ----- ----- -0.509 RESID 84 (G): ----- ----- ----- ----- ----- 0.155 RESID 85 (L): ----- -0.257 ----- ----- ----- 0.109 RESID 86 (K): ----- -0.105 ----- ----- ----- -0.161 RESID 87 (K): ----- -0.005 ----- ----- ----- 0.774 RESID 88 (E): ----- -0.647 ----- ----- ----- -0.084 RESID 89 (K): ----- -0.075 ----- ----- ----- 0.241 RESID 90 (D): ----- -0.370 ----- ----- ----- -2.201 RESID 91 (R): ----- -0.752 ----- ----- ----- -0.251 RESID 92 (N): ----- -0.583 ----- ----- ----- 0.216 RESID 93 (D): ----- -0.504 ----- ----- ----- 0.933 RESID 94 (L): ----- -0.352 ----- ----- ----- 0.709 RESID 95 (I): ----- -0.838 ----- ----- ----- 0.840 RESID 96 (T): ----- -0.410 ----- ----- ----- -0.113 RESID 97 (Y): ----- -0.105 ----- ----- ----- -0.389 RESID 98 (L): ----- -0.485 ----- ----- ----- 1.185 RESID 99 (K): ----- 0.474 ----- ----- ----- 0.114 RESID 100 (K): ----- 0.166 ----- ----- ----- -1.230 RESID 101 (A): ----- -0.040 ----- ----- ----- 1.064 RESID 102 (T): ----- ----- ----- ----- ----- -0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.817 ppm Count: 86 Average Difference: -0.012 +/- 0.821 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.916 ppm Count: 97 Average Difference: -0.278 +/- 0.877 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.645 -0.386 RESID -3 (F): H 8.608 8.608 8.521 0.087 RESID -2 (K): HA 3.793 3.793 4.167 -0.374 RESID -2 (K): H 6.577 6.577 7.816 -1.239 RESID 2 (S): H 9.424 9.424 8.526 0.898 RESID 3 (A): HA 3.980 3.980 3.984 -0.004 RESID 3 (A): H 9.092 9.092 8.363 0.729 RESID 4 (K): HA 4.273 4.273 3.841 0.432 RESID 4 (K): H 8.086 8.086 8.671 -0.585 RESID 5 (K): HA 4.050 4.050 4.057 -0.007 RESID 5 (K): H 7.755 7.755 8.360 -0.605 RESID 6 (G): H 8.694 8.694 7.798 0.896 RESID 7 (A): HA 2.346 2.346 3.064 -0.718 RESID 7 (A): H 7.999 7.999 7.348 0.651 RESID 8 (T): HA 3.898 3.898 4.022 -0.124 RESID 8 (T): H 7.203 7.203 7.560 -0.357 RESID 9 (L): HA 3.844 3.844 4.101 -0.257 RESID 9 (L): H 7.846 7.846 8.268 -0.422 RESID 10 (F): HA 3.503 3.503 4.030 -0.527 RESID 10 (F): H 8.651 8.651 8.440 0.211 RESID 11 (K): HA 4.223 4.223 3.932 0.291 RESID 11 (K): H 8.365 8.365 7.804 0.561 RESID 12 (T): HA 4.361 4.361 4.198 0.163 RESID 12 (T): H 7.959 7.959 8.156 -0.197 RESID 13 (R): HA 4.586 4.586 4.581 0.005 RESID 13 (R): H 8.338 8.338 7.760 0.578 RESID 14 (C): HA 0.914 0.914 4.316 -3.402 RESID 14 (C): H 8.047 8.047 8.120 -0.073 RESID 15 (L): HA 6.118 6.118 4.389 1.729 RESID 15 (L): H 8.070 8.070 7.604 0.466 RESID 16 (Q): HA 4.658 4.658 3.979 0.679 RESID 16 (Q): H 10.022 10.022 8.397 1.625 RESID 17 (C): HA 6.188 6.188 4.496 1.692 RESID 17 (C): H 9.730 9.730 7.463 2.267 RESID 18 (H): HA 8.844 8.844 4.899 3.945 RESID 18 (H): H 11.098 11.098 8.607 2.491 RESID 19 (T): HA 6.298 6.298 4.355 1.943 RESID 19 (T): H 10.180 10.180 8.830 1.350 RESID 20 (V): HA 5.004 5.004 3.959 1.045 RESID 20 (V): H 8.927 8.927 8.189 0.738 RESID 21 (E): HA 4.619 4.619 4.397 0.222 RESID 21 (E): H 9.460 9.460 7.389 2.071 RESID 22 (K): HA 3.626 3.626 3.999 -0.373 RESID 22 (K): H 9.064 9.064 8.159 0.905 RESID 23 (G): H 9.543 9.543 8.232 1.311 RESID 24 (G): H 8.296 8.296 7.723 0.573 RESID 25 (P): HA 4.497 4.497 4.301 0.196 RESID 26 (H): HA 5.275 5.275 4.790 0.485 RESID 26 (H): H 8.931 8.931 8.396 0.535 RESID 27 (K): HA 4.670 4.670 4.496 0.174 RESID 27 (K): H 8.362 8.362 7.953 0.409 RESID 28 (V): HA 3.136 3.136 3.896 -0.760 RESID 28 (V): H 7.720 7.720 8.376 -0.656 RESID 29 (G): H 7.705 7.705 7.191 0.514 RESID 30 (P): HA 4.118 4.118 4.270 -0.152 RESID 31 (N): HA 5.917 5.917 4.671 1.246 RESID 31 (N): H 11.993 11.993 8.325 3.668 RESID 32 (L): HA 4.460 4.460 4.530 -0.070 RESID 32 (L): H 9.445 9.445 8.503 0.942 RESID 33 (H): HA 4.106 4.106 4.721 -0.615 RESID 33 (H): H 8.051 8.051 8.412 -0.361 RESID 34 (G): H 9.066 9.066 8.345 0.721 RESID 35 (I): HA 3.561 3.561 3.768 -0.207 RESID 35 (I): H 7.068 7.068 7.933 -0.865 RESID 36 (F): HA 3.912 3.912 4.356 -0.444 RESID 36 (F): H 7.901 7.901 7.587 0.314 RESID 37 (G): H 8.766 8.766 9.273 -0.507 RESID 38 (R): HA 4.615 4.615 4.739 -0.124 RESID 38 (R): H 7.962 7.962 7.456 0.506 RESID 39 (H): HA 5.062 5.062 4.725 0.337 RESID 39 (H): H 8.064 8.064 8.560 -0.496 RESID 40 (S): HA 4.601 4.601 4.141 0.460 RESID 40 (S): H 8.588 8.588 8.354 0.234 RESID 41 (G): H 8.930 8.930 8.608 0.322 RESID 42 (Q): H 7.865 7.865 8.842 -0.977 RESID 43 (A): HA 4.336 4.336 4.214 0.122 RESID 43 (A): H 8.062 8.062 8.468 -0.406 RESID 44 (E): HA 4.175 4.175 4.003 0.172 RESID 44 (E): H 8.924 8.924 7.726 1.198 RESID 46 (Y): HA 3.845 3.845 4.524 -0.679 RESID 46 (Y): H 7.033 7.033 7.644 -0.611 RESID 47 (S): HA 4.283 4.283 4.222 0.061 RESID 48 (Y): HA 4.242 4.242 4.685 -0.443 RESID 48 (Y): H 7.905 7.905 8.428 -0.523 RESID 49 (T): HA 4.124 4.124 4.438 -0.314 RESID 49 (T): H 9.712 9.712 8.468 1.244 RESID 50 (D): HA 4.261 4.261 4.271 -0.010 RESID 50 (D): H 8.682 8.682 8.987 -0.305 RESID 51 (A): HA 4.182 4.182 3.930 0.252 RESID 51 (A): H 7.802 7.802 8.387 -0.585 RESID 52 (N): HA 4.687 4.687 4.600 0.087 RESID 52 (N): H 8.422 8.422 8.245 0.177 RESID 53 (I): HA 3.680 3.680 3.819 -0.139 RESID 53 (I): H 7.686 7.686 7.973 -0.287 RESID 54 (K): HA 3.929 3.929 4.029 -0.100 RESID 54 (K): H 9.101 9.101 8.477 0.624 RESID 55 (K): HA 4.036 4.036 4.091 -0.055 RESID 55 (K): H 7.355 7.355 7.974 -0.619 RESID 56 (N): HA 4.325 4.325 4.403 -0.078 RESID 56 (N): H 7.506 7.506 8.455 -0.949 RESID 57 (V): HA 4.191 4.191 4.156 0.035 RESID 57 (V): H 7.341 7.341 7.592 -0.251 RESID 58 (L): HA 3.798 3.798 4.129 -0.331 RESID 58 (L): H 8.220 8.220 8.195 0.025 RESID 59 (W): HA 5.115 5.115 4.615 0.500 RESID 59 (W): H 7.973 7.973 8.775 -0.802 RESID 60 (D): HA 4.737 4.737 4.908 -0.171 RESID 60 (D): H 10.093 10.093 8.334 1.759 RESID 61 (E): HA 3.338 3.338 3.980 -0.642 RESID 61 (E): H 10.090 10.090 8.794 1.296 RESID 62 (N): HA 4.456 4.456 4.567 -0.111 RESID 62 (N): H 8.211 8.211 8.414 -0.203 RESID 63 (N): HA 4.550 4.550 4.589 -0.039 RESID 63 (N): H 9.331 9.331 8.403 0.928 RESID 64 (M): HA 4.321 4.321 4.131 0.190 RESID 64 (M): H 8.702 8.702 8.874 -0.172 RESID 65 (S): HA 3.445 3.445 4.230 -0.785 RESID 65 (S): H 7.442 7.442 7.978 -0.536 RESID 66 (E): HA 3.857 3.857 4.199 -0.342 RESID 66 (E): H 7.574 7.574 7.923 -0.349 RESID 67 (H): HA 4.279 4.279 4.081 0.198 RESID 67 (H): H 8.297 8.297 7.918 0.379 RESID 68 (L): HA 3.356 3.356 4.107 -0.751 RESID 68 (L): H 8.060 8.060 7.992 0.068 RESID 69 (T): HA 3.792 3.792 4.085 -0.293 RESID 69 (T): H 7.327 7.327 8.055 -0.728 RESID 70 (N): HA 5.027 5.027 5.188 -0.161 RESID 70 (N): H 6.715 6.715 7.748 -1.033 RESID 71 (P): HA 5.961 5.961 4.039 1.922 RESID 72 (A): HA 5.125 5.125 4.125 1.000 RESID 72 (A): H 9.052 9.052 8.274 0.778 RESID 73 (K): HA 4.569 4.569 4.081 0.488 RESID 73 (K): H 7.914 7.914 7.899 0.015 RESID 74 (Y): HA 5.027 5.027 4.207 0.820 RESID 74 (Y): H 8.520 8.520 7.708 0.812 RESID 75 (I): HA 4.661 4.661 4.709 -0.048 RESID 75 (I): H 9.542 9.542 7.826 1.716 RESID 76 (P): HA 5.127 5.127 4.292 0.835 RESID 77 (G): H 9.573 9.573 8.242 1.331 RESID 78 (T): HA 5.058 5.058 4.199 0.859 RESID 78 (T): H 9.274 9.274 7.891 1.383 RESID 79 (K): H 8.060 8.060 8.615 -0.555 RESID 80 (M): H 8.670 8.670 7.863 0.807 RESID 81 (A): H 8.060 8.060 8.660 -0.600 RESID 82 (F): HA 4.562 4.562 4.248 0.314 RESID 82 (F): H 8.446 8.446 7.977 0.469 RESID 83 (G): H 7.142 7.142 7.496 -0.354 RESID 84 (G): H 8.211 8.211 8.043 0.168 RESID 85 (L): HA 4.255 4.255 4.525 -0.270 RESID 85 (L): H 8.160 8.160 7.884 0.276 RESID 86 (K): HA 3.955 3.955 4.326 -0.371 RESID 86 (K): H 8.440 8.440 8.702 -0.262 RESID 87 (K): HA 4.370 4.370 4.474 -0.104 RESID 87 (K): H 8.800 8.800 7.907 0.893 RESID 88 (E): HA 3.426 3.426 4.040 -0.614 RESID 88 (E): H 8.971 8.971 8.943 0.028 RESID 89 (K): HA 3.817 3.817 3.988 -0.171 RESID 89 (K): H 8.679 8.679 8.424 0.255 RESID 90 (D): HA 4.041 4.041 4.609 -0.568 RESID 90 (D): H 6.295 6.295 8.433 -2.138 RESID 91 (R): HA 3.281 3.281 4.043 -0.762 RESID 91 (R): H 7.285 7.285 7.740 -0.455 RESID 92 (N): HA 3.805 3.805 4.760 -0.955 RESID 92 (N): H 8.541 8.541 8.319 0.222 RESID 93 (D): HA 3.993 3.993 4.525 -0.532 RESID 93 (D): H 8.518 8.518 7.752 0.766 RESID 94 (L): HA 3.778 3.778 4.217 -0.439 RESID 94 (L): H 8.167 8.167 7.585 0.582 RESID 95 (I): HA 2.969 2.969 3.801 -0.832 RESID 95 (I): H 8.718 8.718 7.801 0.917 RESID 96 (T): HA 3.661 3.661 3.990 -0.329 RESID 96 (T): H 7.955 7.955 8.503 -0.548 RESID 97 (Y): HA 3.992 3.992 4.087 -0.095 RESID 97 (Y): H 7.619 7.619 8.194 -0.575 RESID 98 (L): HA 3.231 3.231 3.698 -0.467 RESID 98 (L): H 8.933 8.933 7.736 1.197 RESID 99 (K): HA 3.492 3.492 3.378 0.114 RESID 99 (K): H 8.454 8.454 8.205 0.249 RESID 100 (K): HA 4.094 4.094 3.930 0.164 RESID 100 (K): H 6.501 6.501 7.837 -1.336 RESID 101 (A): HA 3.955 3.955 3.994 -0.039 RESID 101 (A): H 8.296 8.296 7.338 0.958 RESID 102 (T): H 7.330 7.330 7.495 -0.165 N HA C CA CB H RESID -2 (K): ----- -0.374 ----- ----- ----- -1.239 RESID 2 (S): ----- ----- ----- ----- ----- 0.898 RESID 3 (A): ----- -0.004 ----- ----- ----- 0.729 RESID 4 (K): ----- 0.432 ----- ----- ----- -0.585 RESID 5 (K): ----- -0.007 ----- ----- ----- -0.605 RESID 6 (G): ----- ----- ----- ----- ----- 0.896 RESID 7 (A): ----- -0.718 ----- ----- ----- 0.651 RESID 8 (T): ----- -0.124 ----- ----- ----- -0.357 RESID 9 (L): ----- -0.257 ----- ----- ----- -0.422 RESID 10 (F): ----- -0.527 ----- ----- ----- 0.211 RESID 11 (K): ----- 0.291 ----- ----- ----- 0.561 RESID 12 (T): ----- 0.163 ----- ----- ----- -0.197 RESID 13 (R): ----- 0.005 ----- ----- ----- 0.578 RESID 14 (C): ----- -3.402 ----- ----- ----- -0.073 RESID 15 (L): ----- 1.729 ----- ----- ----- 0.466 RESID 16 (Q): ----- 0.679 ----- ----- ----- 1.625 RESID 17 (C): ----- 1.692 ----- ----- ----- 2.267 RESID 18 (H): ----- 3.945 ----- ----- ----- 2.491 RESID 19 (T): ----- 1.943 ----- ----- ----- 1.350 RESID 20 (V): ----- 1.045 ----- ----- ----- 0.738 RESID 21 (E): ----- 0.222 ----- ----- ----- 2.071 RESID 22 (K): ----- -0.373 ----- ----- ----- 0.905 RESID 23 (G): ----- ----- ----- ----- ----- 1.311 RESID 24 (G): ----- ----- ----- ----- ----- 0.573 RESID 25 (P): ----- 0.196 ----- ----- ----- ----- RESID 26 (H): ----- 0.485 ----- ----- ----- 0.535 RESID 27 (K): ----- 0.174 ----- ----- ----- 0.409 RESID 28 (V): ----- -0.760 ----- ----- ----- -0.656 RESID 29 (G): ----- ----- ----- ----- ----- 0.514 RESID 30 (P): ----- -0.152 ----- ----- ----- ----- RESID 31 (N): ----- 1.246 ----- ----- ----- 3.668 RESID 32 (L): ----- -0.070 ----- ----- ----- 0.942 RESID 33 (H): ----- -0.615 ----- ----- ----- -0.361 RESID 34 (G): ----- ----- ----- ----- ----- 0.721 RESID 35 (I): ----- -0.207 ----- ----- ----- -0.865 RESID 36 (F): ----- -0.444 ----- ----- ----- 0.314 RESID 37 (G): ----- ----- ----- ----- ----- -0.507 RESID 38 (R): ----- -0.124 ----- ----- ----- 0.506 RESID 39 (H): ----- 0.337 ----- ----- ----- -0.496 RESID 40 (S): ----- 0.460 ----- ----- ----- 0.234 RESID 41 (G): ----- ----- ----- ----- ----- 0.322 RESID 42 (Q): ----- ----- ----- ----- ----- -0.977 RESID 43 (A): ----- 0.122 ----- ----- ----- -0.406 RESID 44 (E): ----- 0.172 ----- ----- ----- 1.198 RESID 46 (Y): ----- -0.679 ----- ----- ----- -0.611 RESID 47 (S): ----- 0.061 ----- ----- ----- ----- RESID 48 (Y): ----- -0.443 ----- ----- ----- -0.523 RESID 49 (T): ----- -0.314 ----- ----- ----- 1.244 RESID 50 (D): ----- -0.010 ----- ----- ----- -0.305 RESID 51 (A): ----- 0.252 ----- ----- ----- -0.585 RESID 52 (N): ----- 0.087 ----- ----- ----- 0.177 RESID 53 (I): ----- -0.139 ----- ----- ----- -0.287 RESID 54 (K): ----- -0.100 ----- ----- ----- 0.624 RESID 55 (K): ----- -0.055 ----- ----- ----- -0.619 RESID 56 (N): ----- -0.078 ----- ----- ----- -0.949 RESID 57 (V): ----- 0.035 ----- ----- ----- -0.251 RESID 58 (L): ----- -0.331 ----- ----- ----- 0.025 RESID 59 (W): ----- 0.500 ----- ----- ----- -0.802 RESID 60 (D): ----- -0.171 ----- ----- ----- 1.759 RESID 61 (E): ----- -0.642 ----- ----- ----- 1.296 RESID 62 (N): ----- -0.111 ----- ----- ----- -0.203 RESID 63 (N): ----- -0.039 ----- ----- ----- 0.928 RESID 64 (M): ----- 0.190 ----- ----- ----- -0.172 RESID 65 (S): ----- -0.785 ----- ----- ----- -0.536 RESID 66 (E): ----- -0.342 ----- ----- ----- -0.349 RESID 67 (H): ----- 0.198 ----- ----- ----- 0.379 RESID 68 (L): ----- -0.751 ----- ----- ----- 0.068 RESID 69 (T): ----- -0.293 ----- ----- ----- -0.728 RESID 70 (N): ----- -0.161 ----- ----- ----- -1.033 RESID 71 (P): ----- 1.922 ----- ----- ----- ----- RESID 72 (A): ----- 1.000 ----- ----- ----- 0.778 RESID 73 (K): ----- 0.488 ----- ----- ----- 0.015 RESID 74 (Y): ----- 0.820 ----- ----- ----- 0.812 RESID 75 (I): ----- -0.048 ----- ----- ----- 1.716 RESID 76 (P): ----- 0.835 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 1.331 RESID 78 (T): ----- 0.859 ----- ----- ----- 1.383 RESID 79 (K): ----- ----- ----- ----- ----- -0.555 RESID 80 (M): ----- ----- ----- ----- ----- 0.807 RESID 81 (A): ----- ----- ----- ----- ----- -0.600 RESID 82 (F): ----- 0.314 ----- ----- ----- 0.469 RESID 83 (G): ----- ----- ----- ----- ----- -0.354 RESID 84 (G): ----- ----- ----- ----- ----- 0.168 RESID 85 (L): ----- -0.270 ----- ----- ----- 0.276 RESID 86 (K): ----- -0.371 ----- ----- ----- -0.262 RESID 87 (K): ----- -0.104 ----- ----- ----- 0.893 RESID 88 (E): ----- -0.614 ----- ----- ----- 0.028 RESID 89 (K): ----- -0.171 ----- ----- ----- 0.255 RESID 90 (D): ----- -0.568 ----- ----- ----- -2.138 RESID 91 (R): ----- -0.762 ----- ----- ----- -0.455 RESID 92 (N): ----- -0.955 ----- ----- ----- 0.222 RESID 93 (D): ----- -0.532 ----- ----- ----- 0.766 RESID 94 (L): ----- -0.439 ----- ----- ----- 0.582 RESID 95 (I): ----- -0.832 ----- ----- ----- 0.917 RESID 96 (T): ----- -0.329 ----- ----- ----- -0.548 RESID 97 (Y): ----- -0.095 ----- ----- ----- -0.575 RESID 98 (L): ----- -0.467 ----- ----- ----- 1.197 RESID 99 (K): ----- 0.114 ----- ----- ----- 0.249 RESID 100 (K): ----- 0.164 ----- ----- ----- -1.336 RESID 101 (A): ----- -0.039 ----- ----- ----- 0.958 RESID 102 (T): ----- ----- ----- ----- ----- -0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.819 ppm Count: 86 Average Difference: -0.030 +/- 0.824 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.936 ppm Count: 97 Average Difference: -0.262 +/- 0.904 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.612 -0.353 RESID -3 (F): H 8.608 8.608 7.539 1.069 RESID -2 (K): HA 3.793 3.793 4.180 -0.387 RESID -2 (K): H 6.577 6.577 7.751 -1.174 RESID 2 (S): H 9.424 9.424 9.402 0.022 RESID 3 (A): HA 3.980 3.980 4.400 -0.420 RESID 3 (A): H 9.092 9.092 9.015 0.077 RESID 4 (K): HA 4.273 4.273 3.964 0.309 RESID 4 (K): H 8.086 8.086 7.790 0.296 RESID 5 (K): HA 4.050 4.050 4.147 -0.097 RESID 5 (K): H 7.755 7.755 7.880 -0.125 RESID 6 (G): H 8.694 8.694 7.851 0.843 RESID 7 (A): HA 2.346 2.346 3.246 -0.900 RESID 7 (A): H 7.999 7.999 8.540 -0.541 RESID 8 (T): HA 3.898 3.898 4.005 -0.107 RESID 8 (T): H 7.203 7.203 7.505 -0.302 RESID 9 (L): HA 3.844 3.844 4.107 -0.263 RESID 9 (L): H 7.846 7.846 8.026 -0.180 RESID 10 (F): HA 3.503 3.503 4.021 -0.518 RESID 10 (F): H 8.651 8.651 8.799 -0.148 RESID 11 (K): HA 4.223 4.223 3.945 0.278 RESID 11 (K): H 8.365 8.365 7.913 0.452 RESID 12 (T): HA 4.361 4.361 4.165 0.196 RESID 12 (T): H 7.959 7.959 8.118 -0.159 RESID 13 (R): HA 4.586 4.586 4.607 -0.021 RESID 13 (R): H 8.338 8.338 7.872 0.467 RESID 14 (C): HA 0.914 0.914 4.351 -3.437 RESID 14 (C): H 8.047 8.047 8.302 -0.255 RESID 15 (L): HA 6.118 6.118 4.352 1.766 RESID 15 (L): H 8.070 8.070 7.722 0.348 RESID 16 (Q): HA 4.658 4.658 3.975 0.683 RESID 16 (Q): H 10.022 10.022 8.401 1.621 RESID 17 (C): HA 6.188 6.188 4.458 1.730 RESID 17 (C): H 9.730 9.730 7.395 2.335 RESID 18 (H): HA 8.844 8.844 4.904 3.940 RESID 18 (H): H 11.098 11.098 8.639 2.459 RESID 19 (T): HA 6.298 6.298 4.390 1.908 RESID 19 (T): H 10.180 10.180 8.789 1.391 RESID 20 (V): HA 5.004 5.004 3.845 1.159 RESID 20 (V): H 8.927 8.927 8.148 0.779 RESID 21 (E): HA 4.619 4.619 4.406 0.213 RESID 21 (E): H 9.460 9.460 7.391 2.069 RESID 22 (K): HA 3.626 3.626 4.134 -0.508 RESID 22 (K): H 9.064 9.064 8.135 0.929 RESID 23 (G): H 9.543 9.543 8.235 1.308 RESID 24 (G): H 8.296 8.296 7.668 0.628 RESID 25 (P): HA 4.497 4.497 4.390 0.107 RESID 26 (H): HA 5.275 5.275 4.479 0.796 RESID 26 (H): H 8.931 8.931 8.484 0.447 RESID 27 (K): HA 4.670 4.670 4.567 0.103 RESID 27 (K): H 8.362 8.362 8.142 0.220 RESID 28 (V): HA 3.136 3.136 3.797 -0.661 RESID 28 (V): H 7.720 7.720 8.524 -0.804 RESID 29 (G): H 7.705 7.705 7.432 0.273 RESID 30 (P): HA 4.118 4.118 3.831 0.287 RESID 31 (N): HA 5.917 5.917 4.423 1.494 RESID 31 (N): H 11.993 11.993 7.818 4.175 RESID 32 (L): HA 4.460 4.460 4.532 -0.072 RESID 32 (L): H 9.445 9.445 8.435 1.010 RESID 33 (H): HA 4.106 4.106 4.729 -0.623 RESID 33 (H): H 8.051 8.051 8.503 -0.452 RESID 34 (G): H 9.066 9.066 8.570 0.496 RESID 35 (I): HA 3.561 3.561 3.770 -0.209 RESID 35 (I): H 7.068 7.068 7.906 -0.838 RESID 36 (F): HA 3.912 3.912 4.309 -0.397 RESID 36 (F): H 7.901 7.901 7.600 0.301 RESID 37 (G): H 8.766 8.766 9.215 -0.449 RESID 38 (R): HA 4.615 4.615 4.561 0.054 RESID 38 (R): H 7.962 7.962 7.465 0.497 RESID 39 (H): HA 5.062 5.062 5.300 -0.238 RESID 39 (H): H 8.064 8.064 8.683 -0.619 RESID 40 (S): HA 4.601 4.601 4.291 0.310 RESID 40 (S): H 8.588 8.588 8.376 0.212 RESID 41 (G): H 8.930 8.930 8.279 0.651 RESID 42 (Q): H 7.865 7.865 8.112 -0.247 RESID 43 (A): HA 4.336 4.336 4.241 0.095 RESID 43 (A): H 8.062 8.062 8.065 -0.003 RESID 44 (E): HA 4.175 4.175 3.964 0.211 RESID 44 (E): H 8.924 8.924 7.989 0.935 RESID 46 (Y): HA 3.845 3.845 4.508 -0.663 RESID 46 (Y): H 7.033 7.033 7.737 -0.704 RESID 47 (S): HA 4.283 4.283 4.358 -0.075 RESID 48 (Y): HA 4.242 4.242 4.793 -0.551 RESID 48 (Y): H 7.905 7.905 8.231 -0.326 RESID 49 (T): HA 4.124 4.124 4.393 -0.269 RESID 49 (T): H 9.712 9.712 8.549 1.163 RESID 50 (D): HA 4.261 4.261 4.335 -0.074 RESID 50 (D): H 8.682 8.682 8.990 -0.308 RESID 51 (A): HA 4.182 4.182 3.909 0.273 RESID 51 (A): H 7.802 7.802 7.890 -0.088 RESID 52 (N): HA 4.687 4.687 4.533 0.154 RESID 52 (N): H 8.422 8.422 7.772 0.650 RESID 53 (I): HA 3.680 3.680 3.803 -0.123 RESID 53 (I): H 7.686 7.686 7.706 -0.020 RESID 54 (K): HA 3.929 3.929 4.093 -0.164 RESID 54 (K): H 9.101 9.101 8.165 0.936 RESID 55 (K): HA 4.036 4.036 4.365 -0.329 RESID 55 (K): H 7.355 7.355 7.732 -0.377 RESID 56 (N): HA 4.325 4.325 4.666 -0.341 RESID 56 (N): H 7.506 7.506 8.502 -0.996 RESID 57 (V): HA 4.191 4.191 4.273 -0.082 RESID 57 (V): H 7.341 7.341 8.374 -1.033 RESID 58 (L): HA 3.798 3.798 4.163 -0.365 RESID 58 (L): H 8.220 8.220 8.234 -0.014 RESID 59 (W): HA 5.115 5.115 4.590 0.525 RESID 59 (W): H 7.973 7.973 9.021 -1.048 RESID 60 (D): HA 4.737 4.737 4.936 -0.199 RESID 60 (D): H 10.093 10.093 8.401 1.692 RESID 61 (E): HA 3.338 3.338 4.078 -0.740 RESID 61 (E): H 10.090 10.090 8.785 1.305 RESID 62 (N): HA 4.456 4.456 4.603 -0.147 RESID 62 (N): H 8.211 8.211 8.347 -0.136 RESID 63 (N): HA 4.550 4.550 4.436 0.114 RESID 63 (N): H 9.331 9.331 8.370 0.961 RESID 64 (M): HA 4.321 4.321 4.374 -0.053 RESID 64 (M): H 8.702 8.702 8.831 -0.129 RESID 65 (S): HA 3.445 3.445 4.239 -0.794 RESID 65 (S): H 7.442 7.442 7.806 -0.364 RESID 66 (E): HA 3.857 3.857 4.022 -0.165 RESID 66 (E): H 7.574 7.574 7.577 -0.003 RESID 67 (H): HA 4.279 4.279 3.841 0.438 RESID 67 (H): H 8.297 8.297 7.365 0.932 RESID 68 (L): HA 3.356 3.356 4.131 -0.775 RESID 68 (L): H 8.060 8.060 7.569 0.491 RESID 69 (T): HA 3.792 3.792 4.340 -0.548 RESID 69 (T): H 7.327 7.327 7.141 0.186 RESID 70 (N): HA 5.027 5.027 4.501 0.526 RESID 70 (N): H 6.715 6.715 8.997 -2.282 RESID 71 (P): HA 5.961 5.961 4.125 1.836 RESID 72 (A): HA 5.125 5.125 4.185 0.940 RESID 72 (A): H 9.052 9.052 7.796 1.256 RESID 73 (K): HA 4.569 4.569 3.890 0.679 RESID 73 (K): H 7.914 7.914 8.921 -1.007 RESID 74 (Y): HA 5.027 5.027 4.299 0.728 RESID 74 (Y): H 8.520 8.520 8.148 0.372 RESID 75 (I): HA 4.661 4.661 4.503 0.158 RESID 75 (I): H 9.542 9.542 7.633 1.909 RESID 76 (P): HA 5.127 5.127 4.731 0.396 RESID 77 (G): H 9.573 9.573 8.613 0.960 RESID 78 (T): HA 5.058 5.058 4.745 0.313 RESID 78 (T): H 9.274 9.274 7.822 1.452 RESID 79 (K): H 8.060 8.060 8.583 -0.523 RESID 80 (M): H 8.670 8.670 7.464 1.206 RESID 81 (A): H 8.060 8.060 8.520 -0.460 RESID 82 (F): HA 4.562 4.562 4.631 -0.069 RESID 82 (F): H 8.446 8.446 8.071 0.375 RESID 83 (G): H 7.142 7.142 7.549 -0.407 RESID 84 (G): H 8.211 8.211 8.141 0.070 RESID 85 (L): HA 4.255 4.255 4.503 -0.248 RESID 85 (L): H 8.160 8.160 8.457 -0.297 RESID 86 (K): HA 3.955 3.955 4.091 -0.136 RESID 86 (K): H 8.440 8.440 8.650 -0.210 RESID 87 (K): HA 4.370 4.370 4.413 -0.043 RESID 87 (K): H 8.800 8.800 8.000 0.800 RESID 88 (E): HA 3.426 3.426 4.022 -0.596 RESID 88 (E): H 8.971 8.971 9.113 -0.142 RESID 89 (K): HA 3.817 3.817 4.146 -0.329 RESID 89 (K): H 8.679 8.679 8.300 0.379 RESID 90 (D): HA 4.041 4.041 4.407 -0.366 RESID 90 (D): H 6.295 6.295 8.470 -2.175 RESID 91 (R): HA 3.281 3.281 4.006 -0.725 RESID 91 (R): H 7.285 7.285 7.589 -0.304 RESID 92 (N): HA 3.805 3.805 4.588 -0.782 RESID 92 (N): H 8.541 8.541 8.039 0.502 RESID 93 (D): HA 3.993 3.993 4.574 -0.581 RESID 93 (D): H 8.518 8.518 7.524 0.994 RESID 94 (L): HA 3.778 3.778 4.155 -0.377 RESID 94 (L): H 8.167 8.167 7.706 0.461 RESID 95 (I): HA 2.969 2.969 3.808 -0.839 RESID 95 (I): H 8.718 8.718 8.257 0.461 RESID 96 (T): HA 3.661 3.661 3.970 -0.309 RESID 96 (T): H 7.955 7.955 8.464 -0.509 RESID 97 (Y): HA 3.992 3.992 4.087 -0.095 RESID 97 (Y): H 7.619 7.619 7.866 -0.247 RESID 98 (L): HA 3.231 3.231 3.679 -0.448 RESID 98 (L): H 8.933 8.933 7.667 1.266 RESID 99 (K): HA 3.492 3.492 3.210 0.282 RESID 99 (K): H 8.454 8.454 8.340 0.114 RESID 100 (K): HA 4.094 4.094 3.879 0.215 RESID 100 (K): H 6.501 6.501 7.910 -1.409 RESID 101 (A): HA 3.955 3.955 4.047 -0.092 RESID 101 (A): H 8.296 8.296 7.612 0.684 RESID 102 (T): H 7.330 7.330 7.574 -0.244 N HA C CA CB H RESID -2 (K): ----- -0.387 ----- ----- ----- -1.174 RESID 2 (S): ----- ----- ----- ----- ----- 0.022 RESID 3 (A): ----- -0.420 ----- ----- ----- 0.077 RESID 4 (K): ----- 0.309 ----- ----- ----- 0.296 RESID 5 (K): ----- -0.097 ----- ----- ----- -0.125 RESID 6 (G): ----- ----- ----- ----- ----- 0.843 RESID 7 (A): ----- -0.900 ----- ----- ----- -0.541 RESID 8 (T): ----- -0.107 ----- ----- ----- -0.302 RESID 9 (L): ----- -0.263 ----- ----- ----- -0.180 RESID 10 (F): ----- -0.518 ----- ----- ----- -0.148 RESID 11 (K): ----- 0.278 ----- ----- ----- 0.452 RESID 12 (T): ----- 0.196 ----- ----- ----- -0.159 RESID 13 (R): ----- -0.021 ----- ----- ----- 0.467 RESID 14 (C): ----- -3.437 ----- ----- ----- -0.255 RESID 15 (L): ----- 1.766 ----- ----- ----- 0.348 RESID 16 (Q): ----- 0.683 ----- ----- ----- 1.621 RESID 17 (C): ----- 1.730 ----- ----- ----- 2.335 RESID 18 (H): ----- 3.940 ----- ----- ----- 2.459 RESID 19 (T): ----- 1.908 ----- ----- ----- 1.391 RESID 20 (V): ----- 1.159 ----- ----- ----- 0.779 RESID 21 (E): ----- 0.213 ----- ----- ----- 2.069 RESID 22 (K): ----- -0.508 ----- ----- ----- 0.929 RESID 23 (G): ----- ----- ----- ----- ----- 1.308 RESID 24 (G): ----- ----- ----- ----- ----- 0.628 RESID 25 (P): ----- 0.107 ----- ----- ----- ----- RESID 26 (H): ----- 0.796 ----- ----- ----- 0.447 RESID 27 (K): ----- 0.103 ----- ----- ----- 0.220 RESID 28 (V): ----- -0.661 ----- ----- ----- -0.804 RESID 29 (G): ----- ----- ----- ----- ----- 0.273 RESID 30 (P): ----- 0.287 ----- ----- ----- ----- RESID 31 (N): ----- 1.494 ----- ----- ----- 4.175 RESID 32 (L): ----- -0.072 ----- ----- ----- 1.010 RESID 33 (H): ----- -0.623 ----- ----- ----- -0.452 RESID 34 (G): ----- ----- ----- ----- ----- 0.496 RESID 35 (I): ----- -0.209 ----- ----- ----- -0.838 RESID 36 (F): ----- -0.397 ----- ----- ----- 0.301 RESID 37 (G): ----- ----- ----- ----- ----- -0.449 RESID 38 (R): ----- 0.054 ----- ----- ----- 0.497 RESID 39 (H): ----- -0.238 ----- ----- ----- -0.619 RESID 40 (S): ----- 0.310 ----- ----- ----- 0.212 RESID 41 (G): ----- ----- ----- ----- ----- 0.651 RESID 42 (Q): ----- ----- ----- ----- ----- -0.247 RESID 43 (A): ----- 0.095 ----- ----- ----- -0.003 RESID 44 (E): ----- 0.211 ----- ----- ----- 0.935 RESID 46 (Y): ----- -0.663 ----- ----- ----- -0.704 RESID 47 (S): ----- -0.075 ----- ----- ----- ----- RESID 48 (Y): ----- -0.551 ----- ----- ----- -0.326 RESID 49 (T): ----- -0.269 ----- ----- ----- 1.163 RESID 50 (D): ----- -0.074 ----- ----- ----- -0.308 RESID 51 (A): ----- 0.273 ----- ----- ----- -0.088 RESID 52 (N): ----- 0.154 ----- ----- ----- 0.650 RESID 53 (I): ----- -0.123 ----- ----- ----- -0.020 RESID 54 (K): ----- -0.164 ----- ----- ----- 0.936 RESID 55 (K): ----- -0.329 ----- ----- ----- -0.377 RESID 56 (N): ----- -0.341 ----- ----- ----- -0.996 RESID 57 (V): ----- -0.082 ----- ----- ----- -1.033 RESID 58 (L): ----- -0.365 ----- ----- ----- -0.014 RESID 59 (W): ----- 0.525 ----- ----- ----- -1.048 RESID 60 (D): ----- -0.199 ----- ----- ----- 1.692 RESID 61 (E): ----- -0.740 ----- ----- ----- 1.305 RESID 62 (N): ----- -0.147 ----- ----- ----- -0.136 RESID 63 (N): ----- 0.114 ----- ----- ----- 0.961 RESID 64 (M): ----- -0.053 ----- ----- ----- -0.129 RESID 65 (S): ----- -0.794 ----- ----- ----- -0.364 RESID 66 (E): ----- -0.165 ----- ----- ----- -0.003 RESID 67 (H): ----- 0.438 ----- ----- ----- 0.932 RESID 68 (L): ----- -0.775 ----- ----- ----- 0.491 RESID 69 (T): ----- -0.548 ----- ----- ----- 0.186 RESID 70 (N): ----- 0.526 ----- ----- ----- -2.282 RESID 71 (P): ----- 1.836 ----- ----- ----- ----- RESID 72 (A): ----- 0.940 ----- ----- ----- 1.256 RESID 73 (K): ----- 0.679 ----- ----- ----- -1.007 RESID 74 (Y): ----- 0.728 ----- ----- ----- 0.372 RESID 75 (I): ----- 0.158 ----- ----- ----- 1.909 RESID 76 (P): ----- 0.396 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.960 RESID 78 (T): ----- 0.313 ----- ----- ----- 1.452 RESID 79 (K): ----- ----- ----- ----- ----- -0.523 RESID 80 (M): ----- ----- ----- ----- ----- 1.206 RESID 81 (A): ----- ----- ----- ----- ----- -0.460 RESID 82 (F): ----- -0.069 ----- ----- ----- 0.375 RESID 83 (G): ----- ----- ----- ----- ----- -0.407 RESID 84 (G): ----- ----- ----- ----- ----- 0.070 RESID 85 (L): ----- -0.248 ----- ----- ----- -0.297 RESID 86 (K): ----- -0.136 ----- ----- ----- -0.210 RESID 87 (K): ----- -0.043 ----- ----- ----- 0.800 RESID 88 (E): ----- -0.596 ----- ----- ----- -0.142 RESID 89 (K): ----- -0.329 ----- ----- ----- 0.379 RESID 90 (D): ----- -0.366 ----- ----- ----- -2.175 RESID 91 (R): ----- -0.725 ----- ----- ----- -0.304 RESID 92 (N): ----- -0.782 ----- ----- ----- 0.502 RESID 93 (D): ----- -0.581 ----- ----- ----- 0.994 RESID 94 (L): ----- -0.377 ----- ----- ----- 0.461 RESID 95 (I): ----- -0.839 ----- ----- ----- 0.461 RESID 96 (T): ----- -0.309 ----- ----- ----- -0.509 RESID 97 (Y): ----- -0.095 ----- ----- ----- -0.247 RESID 98 (L): ----- -0.448 ----- ----- ----- 1.266 RESID 99 (K): ----- 0.282 ----- ----- ----- 0.114 RESID 100 (K): ----- 0.215 ----- ----- ----- -1.409 RESID 101 (A): ----- -0.092 ----- ----- ----- 0.684 RESID 102 (T): ----- ----- ----- ----- ----- -0.244 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.825 ppm Count: 86 Average Difference: -0.018 +/- 0.829 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.981 ppm Count: 97 Average Difference: -0.266 +/- 0.949 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.641 -0.382 RESID -3 (F): H 8.608 8.608 7.762 0.846 RESID -2 (K): HA 3.793 3.793 4.454 -0.661 RESID -2 (K): H 6.577 6.577 7.991 -1.414 RESID 2 (S): H 9.424 9.424 8.590 0.834 RESID 3 (A): HA 3.980 3.980 4.506 -0.526 RESID 3 (A): H 9.092 9.092 8.817 0.275 RESID 4 (K): HA 4.273 4.273 3.998 0.275 RESID 4 (K): H 8.086 8.086 8.492 -0.406 RESID 5 (K): HA 4.050 4.050 4.154 -0.103 RESID 5 (K): H 7.755 7.755 7.465 0.290 RESID 6 (G): H 8.694 8.694 8.022 0.672 RESID 7 (A): HA 2.346 2.346 3.391 -1.045 RESID 7 (A): H 7.999 7.999 8.579 -0.580 RESID 8 (T): HA 3.898 3.898 4.006 -0.108 RESID 8 (T): H 7.203 7.203 7.562 -0.359 RESID 9 (L): HA 3.844 3.844 4.098 -0.254 RESID 9 (L): H 7.846 7.846 7.823 0.023 RESID 10 (F): HA 3.503 3.503 4.059 -0.556 RESID 10 (F): H 8.651 8.651 8.643 0.008 RESID 11 (K): HA 4.223 4.223 3.921 0.302 RESID 11 (K): H 8.365 8.365 8.021 0.344 RESID 12 (T): HA 4.361 4.361 4.164 0.197 RESID 12 (T): H 7.959 7.959 8.226 -0.267 RESID 13 (R): HA 4.586 4.586 4.668 -0.082 RESID 13 (R): H 8.338 8.338 8.038 0.300 RESID 14 (C): HA 0.914 0.914 4.367 -3.453 RESID 14 (C): H 8.047 8.047 8.240 -0.193 RESID 15 (L): HA 6.118 6.118 4.380 1.738 RESID 15 (L): H 8.070 8.070 7.824 0.246 RESID 16 (Q): HA 4.658 4.658 4.003 0.655 RESID 16 (Q): H 10.022 10.022 8.394 1.628 RESID 17 (C): HA 6.188 6.188 4.477 1.711 RESID 17 (C): H 9.730 9.730 7.402 2.328 RESID 18 (H): HA 8.844 8.844 4.901 3.943 RESID 18 (H): H 11.098 11.098 8.663 2.435 RESID 19 (T): HA 6.298 6.298 4.411 1.887 RESID 19 (T): H 10.180 10.180 8.713 1.467 RESID 20 (V): HA 5.004 5.004 3.971 1.033 RESID 20 (V): H 8.927 8.927 7.930 0.997 RESID 21 (E): HA 4.619 4.619 4.478 0.141 RESID 21 (E): H 9.460 9.460 7.576 1.884 RESID 22 (K): HA 3.626 3.626 4.178 -0.552 RESID 22 (K): H 9.064 9.064 8.654 0.410 RESID 23 (G): H 9.543 9.543 8.589 0.954 RESID 24 (G): H 8.296 8.296 7.532 0.764 RESID 25 (P): HA 4.497 4.497 4.408 0.089 RESID 26 (H): HA 5.275 5.275 4.677 0.598 RESID 26 (H): H 8.931 8.931 8.329 0.603 RESID 27 (K): HA 4.670 4.670 4.514 0.156 RESID 27 (K): H 8.362 8.362 8.090 0.272 RESID 28 (V): HA 3.136 3.136 3.803 -0.667 RESID 28 (V): H 7.720 7.720 8.343 -0.623 RESID 29 (G): H 7.705 7.705 7.345 0.360 RESID 30 (P): HA 4.118 4.118 4.348 -0.230 RESID 31 (N): HA 5.917 5.917 4.803 1.114 RESID 31 (N): H 11.993 11.993 8.508 3.485 RESID 32 (L): HA 4.460 4.460 4.530 -0.070 RESID 32 (L): H 9.445 9.445 8.503 0.942 RESID 33 (H): HA 4.106 4.106 4.610 -0.504 RESID 33 (H): H 8.051 8.051 8.714 -0.663 RESID 34 (G): H 9.066 9.066 8.674 0.392 RESID 35 (I): HA 3.561 3.561 3.748 -0.187 RESID 35 (I): H 7.068 7.068 7.954 -0.886 RESID 36 (F): HA 3.912 3.912 4.329 -0.417 RESID 36 (F): H 7.901 7.901 7.690 0.211 RESID 37 (G): H 8.766 8.766 9.279 -0.513 RESID 38 (R): HA 4.615 4.615 4.783 -0.168 RESID 38 (R): H 7.962 7.962 7.634 0.328 RESID 39 (H): HA 5.062 5.062 5.039 0.023 RESID 39 (H): H 8.064 8.064 8.806 -0.742 RESID 40 (S): HA 4.601 4.601 4.539 0.062 RESID 40 (S): H 8.588 8.588 8.434 0.154 RESID 41 (G): H 8.930 8.930 8.271 0.659 RESID 42 (Q): H 7.865 7.865 7.904 -0.039 RESID 43 (A): HA 4.336 4.336 4.211 0.125 RESID 43 (A): H 8.062 8.062 8.439 -0.377 RESID 44 (E): HA 4.175 4.175 4.083 0.092 RESID 44 (E): H 8.924 8.924 9.002 -0.078 RESID 46 (Y): HA 3.845 3.845 4.411 -0.566 RESID 46 (Y): H 7.033 7.033 7.370 -0.337 RESID 47 (S): HA 4.283 4.283 4.284 -0.001 RESID 48 (Y): HA 4.242 4.242 4.778 -0.536 RESID 48 (Y): H 7.905 7.905 8.513 -0.608 RESID 49 (T): HA 4.124 4.124 4.409 -0.285 RESID 49 (T): H 9.712 9.712 8.313 1.399 RESID 50 (D): HA 4.261 4.261 4.310 -0.049 RESID 50 (D): H 8.682 8.682 9.013 -0.331 RESID 51 (A): HA 4.182 4.182 4.081 0.101 RESID 51 (A): H 7.802 7.802 7.819 -0.017 RESID 52 (N): HA 4.687 4.687 4.593 0.094 RESID 52 (N): H 8.422 8.422 7.937 0.485 RESID 53 (I): HA 3.680 3.680 3.677 0.003 RESID 53 (I): H 7.686 7.686 7.831 -0.145 RESID 54 (K): HA 3.929 3.929 4.065 -0.136 RESID 54 (K): H 9.101 9.101 8.229 0.872 RESID 55 (K): HA 4.036 4.036 4.351 -0.315 RESID 55 (K): H 7.355 7.355 7.587 -0.232 RESID 56 (N): HA 4.325 4.325 4.684 -0.359 RESID 56 (N): H 7.506 7.506 8.483 -0.977 RESID 57 (V): HA 4.191 4.191 4.097 0.094 RESID 57 (V): H 7.341 7.341 8.229 -0.888 RESID 58 (L): HA 3.798 3.798 4.103 -0.305 RESID 58 (L): H 8.220 8.220 8.118 0.102 RESID 59 (W): HA 5.115 5.115 4.612 0.503 RESID 59 (W): H 7.973 7.973 8.986 -1.013 RESID 60 (D): HA 4.737 4.737 4.939 -0.202 RESID 60 (D): H 10.093 10.093 8.476 1.617 RESID 61 (E): HA 3.338 3.338 4.427 -1.089 RESID 61 (E): H 10.090 10.090 9.033 1.057 RESID 62 (N): HA 4.456 4.456 4.624 -0.168 RESID 62 (N): H 8.211 8.211 8.583 -0.372 RESID 63 (N): HA 4.550 4.550 4.468 0.082 RESID 63 (N): H 9.331 9.331 8.340 0.991 RESID 64 (M): HA 4.321 4.321 4.471 -0.150 RESID 64 (M): H 8.702 8.702 8.837 -0.135 RESID 65 (S): HA 3.445 3.445 4.194 -0.749 RESID 65 (S): H 7.442 7.442 7.880 -0.438 RESID 66 (E): HA 3.857 3.857 4.036 -0.179 RESID 66 (E): H 7.574 7.574 7.551 0.023 RESID 67 (H): HA 4.279 4.279 3.769 0.510 RESID 67 (H): H 8.297 8.297 7.278 1.019 RESID 68 (L): HA 3.356 3.356 4.118 -0.762 RESID 68 (L): H 8.060 8.060 7.357 0.703 RESID 69 (T): HA 3.792 3.792 4.245 -0.453 RESID 69 (T): H 7.327 7.327 7.522 -0.195 RESID 70 (N): HA 5.027 5.027 4.497 0.530 RESID 70 (N): H 6.715 6.715 8.857 -2.142 RESID 71 (P): HA 5.961 5.961 4.329 1.632 RESID 72 (A): HA 5.125 5.125 4.288 0.837 RESID 72 (A): H 9.052 9.052 8.296 0.756 RESID 73 (K): HA 4.569 4.569 4.002 0.567 RESID 73 (K): H 7.914 7.914 8.503 -0.589 RESID 74 (Y): HA 5.027 5.027 4.277 0.750 RESID 74 (Y): H 8.520 8.520 8.310 0.210 RESID 75 (I): HA 4.661 4.661 4.514 0.147 RESID 75 (I): H 9.542 9.542 7.676 1.866 RESID 76 (P): HA 5.127 5.127 4.702 0.425 RESID 77 (G): H 9.573 9.573 8.734 0.839 RESID 78 (T): HA 5.058 5.058 4.656 0.402 RESID 78 (T): H 9.274 9.274 7.788 1.486 RESID 79 (K): H 8.060 8.060 8.681 -0.621 RESID 80 (M): H 8.670 8.670 7.738 0.932 RESID 81 (A): H 8.060 8.060 8.064 -0.004 RESID 82 (F): HA 4.562 4.562 4.631 -0.069 RESID 82 (F): H 8.446 8.446 8.033 0.413 RESID 83 (G): H 7.142 7.142 7.720 -0.578 RESID 84 (G): H 8.211 8.211 8.067 0.144 RESID 85 (L): HA 4.255 4.255 4.556 -0.301 RESID 85 (L): H 8.160 8.160 7.838 0.322 RESID 86 (K): HA 3.955 3.955 4.212 -0.257 RESID 86 (K): H 8.440 8.440 8.615 -0.175 RESID 87 (K): HA 4.370 4.370 4.487 -0.117 RESID 87 (K): H 8.800 8.800 7.743 1.057 RESID 88 (E): HA 3.426 3.426 4.016 -0.590 RESID 88 (E): H 8.971 8.971 9.096 -0.125 RESID 89 (K): HA 3.817 3.817 3.964 -0.147 RESID 89 (K): H 8.679 8.679 8.258 0.421 RESID 90 (D): HA 4.041 4.041 4.425 -0.384 RESID 90 (D): H 6.295 6.295 8.412 -2.117 RESID 91 (R): HA 3.281 3.281 3.990 -0.709 RESID 91 (R): H 7.285 7.285 7.554 -0.269 RESID 92 (N): HA 3.805 3.805 4.414 -0.609 RESID 92 (N): H 8.541 8.541 8.037 0.504 RESID 93 (D): HA 3.993 3.993 4.545 -0.552 RESID 93 (D): H 8.518 8.518 7.623 0.895 RESID 94 (L): HA 3.778 3.778 4.137 -0.359 RESID 94 (L): H 8.167 8.167 7.809 0.358 RESID 95 (I): HA 2.969 2.969 3.785 -0.816 RESID 95 (I): H 8.718 8.718 8.044 0.674 RESID 96 (T): HA 3.661 3.661 3.974 -0.313 RESID 96 (T): H 7.955 7.955 8.200 -0.245 RESID 97 (Y): HA 3.992 3.992 4.104 -0.112 RESID 97 (Y): H 7.619 7.619 7.897 -0.278 RESID 98 (L): HA 3.231 3.231 3.678 -0.447 RESID 98 (L): H 8.933 8.933 7.683 1.250 RESID 99 (K): HA 3.492 3.492 3.216 0.276 RESID 99 (K): H 8.454 8.454 8.497 -0.043 RESID 100 (K): HA 4.094 4.094 3.851 0.243 RESID 100 (K): H 6.501 6.501 7.898 -1.397 RESID 101 (A): HA 3.955 3.955 3.942 0.013 RESID 101 (A): H 8.296 8.296 7.359 0.937 RESID 102 (T): H 7.330 7.330 7.415 -0.085 N HA C CA CB H RESID -2 (K): ----- -0.661 ----- ----- ----- -1.414 RESID 2 (S): ----- ----- ----- ----- ----- 0.834 RESID 3 (A): ----- -0.526 ----- ----- ----- 0.275 RESID 4 (K): ----- 0.275 ----- ----- ----- -0.406 RESID 5 (K): ----- -0.103 ----- ----- ----- 0.290 RESID 6 (G): ----- ----- ----- ----- ----- 0.672 RESID 7 (A): ----- -1.045 ----- ----- ----- -0.580 RESID 8 (T): ----- -0.108 ----- ----- ----- -0.359 RESID 9 (L): ----- -0.254 ----- ----- ----- 0.023 RESID 10 (F): ----- -0.556 ----- ----- ----- 0.008 RESID 11 (K): ----- 0.302 ----- ----- ----- 0.344 RESID 12 (T): ----- 0.197 ----- ----- ----- -0.267 RESID 13 (R): ----- -0.082 ----- ----- ----- 0.300 RESID 14 (C): ----- -3.453 ----- ----- ----- -0.193 RESID 15 (L): ----- 1.738 ----- ----- ----- 0.246 RESID 16 (Q): ----- 0.655 ----- ----- ----- 1.628 RESID 17 (C): ----- 1.711 ----- ----- ----- 2.328 RESID 18 (H): ----- 3.943 ----- ----- ----- 2.435 RESID 19 (T): ----- 1.887 ----- ----- ----- 1.467 RESID 20 (V): ----- 1.033 ----- ----- ----- 0.997 RESID 21 (E): ----- 0.141 ----- ----- ----- 1.884 RESID 22 (K): ----- -0.552 ----- ----- ----- 0.410 RESID 23 (G): ----- ----- ----- ----- ----- 0.954 RESID 24 (G): ----- ----- ----- ----- ----- 0.764 RESID 25 (P): ----- 0.089 ----- ----- ----- ----- RESID 26 (H): ----- 0.598 ----- ----- ----- 0.603 RESID 27 (K): ----- 0.156 ----- ----- ----- 0.272 RESID 28 (V): ----- -0.667 ----- ----- ----- -0.623 RESID 29 (G): ----- ----- ----- ----- ----- 0.360 RESID 30 (P): ----- -0.230 ----- ----- ----- ----- RESID 31 (N): ----- 1.114 ----- ----- ----- 3.485 RESID 32 (L): ----- -0.070 ----- ----- ----- 0.942 RESID 33 (H): ----- -0.504 ----- ----- ----- -0.663 RESID 34 (G): ----- ----- ----- ----- ----- 0.392 RESID 35 (I): ----- -0.187 ----- ----- ----- -0.886 RESID 36 (F): ----- -0.417 ----- ----- ----- 0.211 RESID 37 (G): ----- ----- ----- ----- ----- -0.513 RESID 38 (R): ----- -0.168 ----- ----- ----- 0.328 RESID 39 (H): ----- 0.023 ----- ----- ----- -0.742 RESID 40 (S): ----- 0.062 ----- ----- ----- 0.154 RESID 41 (G): ----- ----- ----- ----- ----- 0.659 RESID 42 (Q): ----- ----- ----- ----- ----- -0.039 RESID 43 (A): ----- 0.125 ----- ----- ----- -0.377 RESID 44 (E): ----- 0.092 ----- ----- ----- -0.078 RESID 46 (Y): ----- -0.566 ----- ----- ----- -0.337 RESID 47 (S): ----- -0.001 ----- ----- ----- ----- RESID 48 (Y): ----- -0.536 ----- ----- ----- -0.608 RESID 49 (T): ----- -0.285 ----- ----- ----- 1.399 RESID 50 (D): ----- -0.049 ----- ----- ----- -0.331 RESID 51 (A): ----- 0.101 ----- ----- ----- -0.017 RESID 52 (N): ----- 0.094 ----- ----- ----- 0.485 RESID 53 (I): ----- 0.003 ----- ----- ----- -0.145 RESID 54 (K): ----- -0.136 ----- ----- ----- 0.872 RESID 55 (K): ----- -0.315 ----- ----- ----- -0.232 RESID 56 (N): ----- -0.359 ----- ----- ----- -0.977 RESID 57 (V): ----- 0.094 ----- ----- ----- -0.888 RESID 58 (L): ----- -0.305 ----- ----- ----- 0.102 RESID 59 (W): ----- 0.503 ----- ----- ----- -1.013 RESID 60 (D): ----- -0.202 ----- ----- ----- 1.617 RESID 61 (E): ----- -1.089 ----- ----- ----- 1.057 RESID 62 (N): ----- -0.168 ----- ----- ----- -0.372 RESID 63 (N): ----- 0.082 ----- ----- ----- 0.991 RESID 64 (M): ----- -0.150 ----- ----- ----- -0.135 RESID 65 (S): ----- -0.749 ----- ----- ----- -0.438 RESID 66 (E): ----- -0.179 ----- ----- ----- 0.023 RESID 67 (H): ----- 0.510 ----- ----- ----- 1.019 RESID 68 (L): ----- -0.762 ----- ----- ----- 0.703 RESID 69 (T): ----- -0.453 ----- ----- ----- -0.195 RESID 70 (N): ----- 0.530 ----- ----- ----- -2.142 RESID 71 (P): ----- 1.632 ----- ----- ----- ----- RESID 72 (A): ----- 0.837 ----- ----- ----- 0.756 RESID 73 (K): ----- 0.567 ----- ----- ----- -0.589 RESID 74 (Y): ----- 0.750 ----- ----- ----- 0.210 RESID 75 (I): ----- 0.147 ----- ----- ----- 1.866 RESID 76 (P): ----- 0.425 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.839 RESID 78 (T): ----- 0.402 ----- ----- ----- 1.486 RESID 79 (K): ----- ----- ----- ----- ----- -0.621 RESID 80 (M): ----- ----- ----- ----- ----- 0.932 RESID 81 (A): ----- ----- ----- ----- ----- -0.004 RESID 82 (F): ----- -0.069 ----- ----- ----- 0.413 RESID 83 (G): ----- ----- ----- ----- ----- -0.578 RESID 84 (G): ----- ----- ----- ----- ----- 0.144 RESID 85 (L): ----- -0.301 ----- ----- ----- 0.322 RESID 86 (K): ----- -0.257 ----- ----- ----- -0.175 RESID 87 (K): ----- -0.117 ----- ----- ----- 1.057 RESID 88 (E): ----- -0.590 ----- ----- ----- -0.125 RESID 89 (K): ----- -0.147 ----- ----- ----- 0.421 RESID 90 (D): ----- -0.384 ----- ----- ----- -2.117 RESID 91 (R): ----- -0.709 ----- ----- ----- -0.269 RESID 92 (N): ----- -0.609 ----- ----- ----- 0.504 RESID 93 (D): ----- -0.552 ----- ----- ----- 0.895 RESID 94 (L): ----- -0.359 ----- ----- ----- 0.358 RESID 95 (I): ----- -0.816 ----- ----- ----- 0.674 RESID 96 (T): ----- -0.313 ----- ----- ----- -0.245 RESID 97 (Y): ----- -0.112 ----- ----- ----- -0.278 RESID 98 (L): ----- -0.447 ----- ----- ----- 1.250 RESID 99 (K): ----- 0.276 ----- ----- ----- -0.043 RESID 100 (K): ----- 0.243 ----- ----- ----- -1.397 RESID 101 (A): ----- 0.013 ----- ----- ----- 0.937 RESID 102 (T): ----- ----- ----- ----- ----- -0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.809 ppm Count: 86 Average Difference: 0.008 +/- 0.813 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.926 ppm Count: 97 Average Difference: -0.247 +/- 0.898 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.553 -0.294 RESID -3 (F): H 8.608 8.608 7.917 0.691 RESID -2 (K): HA 3.793 3.793 4.240 -0.447 RESID -2 (K): H 6.577 6.577 7.737 -1.160 RESID 2 (S): H 9.424 9.424 8.145 1.279 RESID 3 (A): HA 3.980 3.980 4.625 -0.645 RESID 3 (A): H 9.092 9.092 8.695 0.397 RESID 4 (K): HA 4.273 4.273 4.304 -0.031 RESID 4 (K): H 8.086 8.086 8.439 -0.353 RESID 5 (K): HA 4.050 4.050 4.168 -0.118 RESID 5 (K): H 7.755 7.755 8.563 -0.808 RESID 6 (G): H 8.694 8.694 8.520 0.174 RESID 7 (A): HA 2.346 2.346 3.055 -0.709 RESID 7 (A): H 7.999 7.999 7.239 0.760 RESID 8 (T): HA 3.898 3.898 4.012 -0.114 RESID 8 (T): H 7.203 7.203 7.456 -0.253 RESID 9 (L): HA 3.844 3.844 4.109 -0.265 RESID 9 (L): H 7.846 7.846 8.495 -0.649 RESID 10 (F): HA 3.503 3.503 4.111 -0.608 RESID 10 (F): H 8.651 8.651 8.287 0.364 RESID 11 (K): HA 4.223 4.223 3.998 0.225 RESID 11 (K): H 8.365 8.365 7.694 0.671 RESID 12 (T): HA 4.361 4.361 4.176 0.185 RESID 12 (T): H 7.959 7.959 8.248 -0.289 RESID 13 (R): HA 4.586 4.586 4.614 -0.028 RESID 13 (R): H 8.338 8.338 7.961 0.377 RESID 14 (C): HA 0.914 0.914 4.368 -3.454 RESID 14 (C): H 8.047 8.047 8.218 -0.171 RESID 15 (L): HA 6.118 6.118 4.369 1.749 RESID 15 (L): H 8.070 8.070 7.754 0.316 RESID 16 (Q): HA 4.658 4.658 3.966 0.692 RESID 16 (Q): H 10.022 10.022 8.389 1.633 RESID 17 (C): HA 6.188 6.188 4.465 1.723 RESID 17 (C): H 9.730 9.730 7.446 2.284 RESID 18 (H): HA 8.844 8.844 4.881 3.963 RESID 18 (H): H 11.098 11.098 8.685 2.413 RESID 19 (T): HA 6.298 6.298 4.406 1.892 RESID 19 (T): H 10.180 10.180 8.766 1.414 RESID 20 (V): HA 5.004 5.004 4.026 0.978 RESID 20 (V): H 8.927 8.927 8.153 0.773 RESID 21 (E): HA 4.619 4.619 4.406 0.213 RESID 21 (E): H 9.460 9.460 7.420 2.040 RESID 22 (K): HA 3.626 3.626 4.103 -0.477 RESID 22 (K): H 9.064 9.064 8.367 0.697 RESID 23 (G): H 9.543 9.543 8.316 1.227 RESID 24 (G): H 8.296 8.296 7.726 0.570 RESID 25 (P): HA 4.497 4.497 4.261 0.236 RESID 26 (H): HA 5.275 5.275 4.806 0.469 RESID 26 (H): H 8.931 8.931 8.348 0.583 RESID 27 (K): HA 4.670 4.670 4.487 0.183 RESID 27 (K): H 8.362 8.362 8.101 0.261 RESID 28 (V): HA 3.136 3.136 3.916 -0.780 RESID 28 (V): H 7.720 7.720 8.094 -0.374 RESID 29 (G): H 7.705 7.705 7.314 0.391 RESID 30 (P): HA 4.118 4.118 4.114 0.004 RESID 31 (N): HA 5.917 5.917 4.825 1.092 RESID 31 (N): H 11.993 11.993 8.538 3.455 RESID 32 (L): HA 4.460 4.460 4.482 -0.022 RESID 32 (L): H 9.445 9.445 8.365 1.080 RESID 33 (H): HA 4.106 4.106 4.654 -0.548 RESID 33 (H): H 8.051 8.051 8.693 -0.642 RESID 34 (G): H 9.066 9.066 8.525 0.541 RESID 35 (I): HA 3.561 3.561 3.858 -0.297 RESID 35 (I): H 7.068 7.068 7.866 -0.798 RESID 36 (F): HA 3.912 3.912 4.509 -0.597 RESID 36 (F): H 7.901 7.901 7.690 0.211 RESID 37 (G): H 8.766 8.766 9.224 -0.458 RESID 38 (R): HA 4.615 4.615 4.551 0.064 RESID 38 (R): H 7.962 7.962 7.542 0.420 RESID 39 (H): HA 5.062 5.062 4.927 0.135 RESID 39 (H): H 8.064 8.064 8.731 -0.667 RESID 40 (S): HA 4.601 4.601 4.423 0.178 RESID 40 (S): H 8.588 8.588 8.305 0.283 RESID 41 (G): H 8.930 8.930 8.257 0.673 RESID 42 (Q): H 7.865 7.865 7.892 -0.027 RESID 43 (A): HA 4.336 4.336 4.309 0.027 RESID 43 (A): H 8.062 8.062 7.803 0.259 RESID 44 (E): HA 4.175 4.175 4.577 -0.402 RESID 44 (E): H 8.924 8.924 8.576 0.348 RESID 46 (Y): HA 3.845 3.845 4.609 -0.764 RESID 46 (Y): H 7.033 7.033 7.330 -0.297 RESID 47 (S): HA 4.283 4.283 4.425 -0.142 RESID 48 (Y): HA 4.242 4.242 4.772 -0.530 RESID 48 (Y): H 7.905 7.905 8.525 -0.620 RESID 49 (T): HA 4.124 4.124 4.416 -0.292 RESID 49 (T): H 9.712 9.712 8.493 1.219 RESID 50 (D): HA 4.261 4.261 4.300 -0.039 RESID 50 (D): H 8.682 8.682 9.044 -0.362 RESID 51 (A): HA 4.182 4.182 3.908 0.274 RESID 51 (A): H 7.802 7.802 8.292 -0.490 RESID 52 (N): HA 4.687 4.687 4.656 0.031 RESID 52 (N): H 8.422 8.422 8.378 0.044 RESID 53 (I): HA 3.680 3.680 3.681 -0.001 RESID 53 (I): H 7.686 7.686 7.846 -0.160 RESID 54 (K): HA 3.929 3.929 4.082 -0.153 RESID 54 (K): H 9.101 9.101 8.278 0.823 RESID 55 (K): HA 4.036 4.036 4.416 -0.380 RESID 55 (K): H 7.355 7.355 7.817 -0.462 RESID 56 (N): HA 4.325 4.325 4.700 -0.375 RESID 56 (N): H 7.506 7.506 8.495 -0.989 RESID 57 (V): HA 4.191 4.191 4.214 -0.023 RESID 57 (V): H 7.341 7.341 8.338 -0.997 RESID 58 (L): HA 3.798 3.798 4.261 -0.463 RESID 58 (L): H 8.220 8.220 8.315 -0.095 RESID 59 (W): HA 5.115 5.115 4.617 0.498 RESID 59 (W): H 7.973 7.973 9.074 -1.101 RESID 60 (D): HA 4.737 4.737 5.048 -0.311 RESID 60 (D): H 10.093 10.093 8.179 1.914 RESID 61 (E): HA 3.338 3.338 4.061 -0.723 RESID 61 (E): H 10.090 10.090 8.776 1.314 RESID 62 (N): HA 4.456 4.456 4.561 -0.105 RESID 62 (N): H 8.211 8.211 8.347 -0.136 RESID 63 (N): HA 4.550 4.550 4.501 0.049 RESID 63 (N): H 9.331 9.331 8.420 0.911 RESID 64 (M): HA 4.321 4.321 4.346 -0.025 RESID 64 (M): H 8.702 8.702 8.880 -0.178 RESID 65 (S): HA 3.445 3.445 4.191 -0.746 RESID 65 (S): H 7.442 7.442 7.830 -0.388 RESID 66 (E): HA 3.857 3.857 4.077 -0.220 RESID 66 (E): H 7.574 7.574 7.582 -0.008 RESID 67 (H): HA 4.279 4.279 4.104 0.175 RESID 67 (H): H 8.297 8.297 7.807 0.490 RESID 68 (L): HA 3.356 3.356 4.080 -0.724 RESID 68 (L): H 8.060 8.060 7.634 0.426 RESID 69 (T): HA 3.792 3.792 4.119 -0.327 RESID 69 (T): H 7.327 7.327 7.659 -0.332 RESID 70 (N): HA 5.027 5.027 5.166 -0.139 RESID 70 (N): H 6.715 6.715 7.719 -1.004 RESID 71 (P): HA 5.961 5.961 4.139 1.822 RESID 72 (A): HA 5.125 5.125 4.066 1.059 RESID 72 (A): H 9.052 9.052 8.194 0.858 RESID 73 (K): HA 4.569 4.569 4.195 0.374 RESID 73 (K): H 7.914 7.914 7.754 0.160 RESID 74 (Y): HA 5.027 5.027 4.241 0.786 RESID 74 (Y): H 8.520 8.520 7.449 1.071 RESID 75 (I): HA 4.661 4.661 4.751 -0.090 RESID 75 (I): H 9.542 9.542 7.512 2.030 RESID 76 (P): HA 5.127 5.127 4.511 0.616 RESID 77 (G): H 9.573 9.573 8.828 0.745 RESID 78 (T): HA 5.058 5.058 4.708 0.350 RESID 78 (T): H 9.274 9.274 7.580 1.694 RESID 79 (K): H 8.060 8.060 8.725 -0.665 RESID 80 (M): H 8.670 8.670 7.923 0.747 RESID 81 (A): H 8.060 8.060 8.585 -0.525 RESID 82 (F): HA 4.562 4.562 4.656 -0.094 RESID 82 (F): H 8.446 8.446 7.939 0.507 RESID 83 (G): H 7.142 7.142 7.627 -0.485 RESID 84 (G): H 8.211 8.211 8.047 0.164 RESID 85 (L): HA 4.255 4.255 4.589 -0.334 RESID 85 (L): H 8.160 8.160 8.191 -0.031 RESID 86 (K): HA 3.955 3.955 4.325 -0.370 RESID 86 (K): H 8.440 8.440 8.755 -0.315 RESID 87 (K): HA 4.370 4.370 4.458 -0.088 RESID 87 (K): H 8.800 8.800 7.798 1.002 RESID 88 (E): HA 3.426 3.426 4.057 -0.631 RESID 88 (E): H 8.971 8.971 8.945 0.026 RESID 89 (K): HA 3.817 3.817 3.984 -0.167 RESID 89 (K): H 8.679 8.679 8.462 0.217 RESID 90 (D): HA 4.041 4.041 4.429 -0.388 RESID 90 (D): H 6.295 6.295 8.496 -2.201 RESID 91 (R): HA 3.281 3.281 4.024 -0.743 RESID 91 (R): H 7.285 7.285 7.566 -0.281 RESID 92 (N): HA 3.805 3.805 4.545 -0.740 RESID 92 (N): H 8.541 8.541 8.159 0.382 RESID 93 (D): HA 3.993 3.993 4.586 -0.593 RESID 93 (D): H 8.518 8.518 7.648 0.870 RESID 94 (L): HA 3.778 3.778 4.161 -0.383 RESID 94 (L): H 8.167 8.167 7.703 0.464 RESID 95 (I): HA 2.969 2.969 3.755 -0.786 RESID 95 (I): H 8.718 8.718 7.661 1.057 RESID 96 (T): HA 3.661 3.661 3.940 -0.279 RESID 96 (T): H 7.955 7.955 8.256 -0.301 RESID 97 (Y): HA 3.992 3.992 4.057 -0.065 RESID 97 (Y): H 7.619 7.619 8.490 -0.871 RESID 98 (L): HA 3.231 3.231 3.680 -0.449 RESID 98 (L): H 8.933 8.933 7.747 1.186 RESID 99 (K): HA 3.492 3.492 3.350 0.142 RESID 99 (K): H 8.454 8.454 8.126 0.328 RESID 100 (K): HA 4.094 4.094 3.892 0.202 RESID 100 (K): H 6.501 6.501 7.908 -1.407 RESID 101 (A): HA 3.955 3.955 4.011 -0.056 RESID 101 (A): H 8.296 8.296 7.349 0.947 RESID 102 (T): H 7.330 7.330 7.558 -0.228 N HA C CA CB H RESID -2 (K): ----- -0.447 ----- ----- ----- -1.160 RESID 2 (S): ----- ----- ----- ----- ----- 1.279 RESID 3 (A): ----- -0.645 ----- ----- ----- 0.397 RESID 4 (K): ----- -0.031 ----- ----- ----- -0.353 RESID 5 (K): ----- -0.118 ----- ----- ----- -0.808 RESID 6 (G): ----- ----- ----- ----- ----- 0.174 RESID 7 (A): ----- -0.709 ----- ----- ----- 0.760 RESID 8 (T): ----- -0.114 ----- ----- ----- -0.253 RESID 9 (L): ----- -0.265 ----- ----- ----- -0.649 RESID 10 (F): ----- -0.608 ----- ----- ----- 0.364 RESID 11 (K): ----- 0.225 ----- ----- ----- 0.671 RESID 12 (T): ----- 0.185 ----- ----- ----- -0.289 RESID 13 (R): ----- -0.028 ----- ----- ----- 0.377 RESID 14 (C): ----- -3.454 ----- ----- ----- -0.171 RESID 15 (L): ----- 1.749 ----- ----- ----- 0.316 RESID 16 (Q): ----- 0.692 ----- ----- ----- 1.633 RESID 17 (C): ----- 1.723 ----- ----- ----- 2.284 RESID 18 (H): ----- 3.963 ----- ----- ----- 2.413 RESID 19 (T): ----- 1.892 ----- ----- ----- 1.414 RESID 20 (V): ----- 0.978 ----- ----- ----- 0.773 RESID 21 (E): ----- 0.213 ----- ----- ----- 2.040 RESID 22 (K): ----- -0.477 ----- ----- ----- 0.697 RESID 23 (G): ----- ----- ----- ----- ----- 1.227 RESID 24 (G): ----- ----- ----- ----- ----- 0.570 RESID 25 (P): ----- 0.236 ----- ----- ----- ----- RESID 26 (H): ----- 0.469 ----- ----- ----- 0.583 RESID 27 (K): ----- 0.183 ----- ----- ----- 0.261 RESID 28 (V): ----- -0.780 ----- ----- ----- -0.374 RESID 29 (G): ----- ----- ----- ----- ----- 0.391 RESID 30 (P): ----- 0.004 ----- ----- ----- ----- RESID 31 (N): ----- 1.092 ----- ----- ----- 3.455 RESID 32 (L): ----- -0.022 ----- ----- ----- 1.080 RESID 33 (H): ----- -0.548 ----- ----- ----- -0.642 RESID 34 (G): ----- ----- ----- ----- ----- 0.541 RESID 35 (I): ----- -0.297 ----- ----- ----- -0.798 RESID 36 (F): ----- -0.597 ----- ----- ----- 0.211 RESID 37 (G): ----- ----- ----- ----- ----- -0.458 RESID 38 (R): ----- 0.064 ----- ----- ----- 0.420 RESID 39 (H): ----- 0.135 ----- ----- ----- -0.667 RESID 40 (S): ----- 0.178 ----- ----- ----- 0.283 RESID 41 (G): ----- ----- ----- ----- ----- 0.673 RESID 42 (Q): ----- ----- ----- ----- ----- -0.027 RESID 43 (A): ----- 0.027 ----- ----- ----- 0.259 RESID 44 (E): ----- -0.402 ----- ----- ----- 0.348 RESID 46 (Y): ----- -0.764 ----- ----- ----- -0.297 RESID 47 (S): ----- -0.142 ----- ----- ----- ----- RESID 48 (Y): ----- -0.530 ----- ----- ----- -0.620 RESID 49 (T): ----- -0.292 ----- ----- ----- 1.219 RESID 50 (D): ----- -0.039 ----- ----- ----- -0.362 RESID 51 (A): ----- 0.274 ----- ----- ----- -0.490 RESID 52 (N): ----- 0.031 ----- ----- ----- 0.044 RESID 53 (I): ----- -0.001 ----- ----- ----- -0.160 RESID 54 (K): ----- -0.153 ----- ----- ----- 0.823 RESID 55 (K): ----- -0.380 ----- ----- ----- -0.462 RESID 56 (N): ----- -0.375 ----- ----- ----- -0.989 RESID 57 (V): ----- -0.023 ----- ----- ----- -0.997 RESID 58 (L): ----- -0.463 ----- ----- ----- -0.095 RESID 59 (W): ----- 0.498 ----- ----- ----- -1.101 RESID 60 (D): ----- -0.311 ----- ----- ----- 1.914 RESID 61 (E): ----- -0.723 ----- ----- ----- 1.314 RESID 62 (N): ----- -0.105 ----- ----- ----- -0.136 RESID 63 (N): ----- 0.049 ----- ----- ----- 0.911 RESID 64 (M): ----- -0.025 ----- ----- ----- -0.178 RESID 65 (S): ----- -0.746 ----- ----- ----- -0.388 RESID 66 (E): ----- -0.220 ----- ----- ----- -0.008 RESID 67 (H): ----- 0.175 ----- ----- ----- 0.490 RESID 68 (L): ----- -0.724 ----- ----- ----- 0.426 RESID 69 (T): ----- -0.327 ----- ----- ----- -0.332 RESID 70 (N): ----- -0.139 ----- ----- ----- -1.004 RESID 71 (P): ----- 1.822 ----- ----- ----- ----- RESID 72 (A): ----- 1.059 ----- ----- ----- 0.858 RESID 73 (K): ----- 0.374 ----- ----- ----- 0.160 RESID 74 (Y): ----- 0.786 ----- ----- ----- 1.071 RESID 75 (I): ----- -0.090 ----- ----- ----- 2.030 RESID 76 (P): ----- 0.616 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.745 RESID 78 (T): ----- 0.350 ----- ----- ----- 1.694 RESID 79 (K): ----- ----- ----- ----- ----- -0.665 RESID 80 (M): ----- ----- ----- ----- ----- 0.747 RESID 81 (A): ----- ----- ----- ----- ----- -0.525 RESID 82 (F): ----- -0.094 ----- ----- ----- 0.507 RESID 83 (G): ----- ----- ----- ----- ----- -0.485 RESID 84 (G): ----- ----- ----- ----- ----- 0.164 RESID 85 (L): ----- -0.334 ----- ----- ----- -0.031 RESID 86 (K): ----- -0.370 ----- ----- ----- -0.315 RESID 87 (K): ----- -0.088 ----- ----- ----- 1.002 RESID 88 (E): ----- -0.631 ----- ----- ----- 0.026 RESID 89 (K): ----- -0.167 ----- ----- ----- 0.217 RESID 90 (D): ----- -0.388 ----- ----- ----- -2.201 RESID 91 (R): ----- -0.743 ----- ----- ----- -0.281 RESID 92 (N): ----- -0.740 ----- ----- ----- 0.382 RESID 93 (D): ----- -0.593 ----- ----- ----- 0.870 RESID 94 (L): ----- -0.383 ----- ----- ----- 0.464 RESID 95 (I): ----- -0.786 ----- ----- ----- 1.057 RESID 96 (T): ----- -0.279 ----- ----- ----- -0.301 RESID 97 (Y): ----- -0.065 ----- ----- ----- -0.871 RESID 98 (L): ----- -0.449 ----- ----- ----- 1.186 RESID 99 (K): ----- 0.142 ----- ----- ----- 0.328 RESID 100 (K): ----- 0.202 ----- ----- ----- -1.407 RESID 101 (A): ----- -0.056 ----- ----- ----- 0.947 RESID 102 (T): ----- ----- ----- ----- ----- -0.228 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.811 ppm Count: 86 Average Difference: 0.026 +/- 0.816 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.937 ppm Count: 97 Average Difference: -0.274 +/- 0.901 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.259 4.259 4.674 -0.415 RESID -3 (F): H 8.608 8.608 8.386 0.222 RESID -2 (K): HA 3.793 3.793 4.429 -0.636 RESID -2 (K): H 6.577 6.577 7.914 -1.337 RESID 2 (S): H 9.424 9.424 8.532 0.892 RESID 3 (A): HA 3.980 3.980 4.206 -0.226 RESID 3 (A): H 9.092 9.092 8.748 0.344 RESID 4 (K): HA 4.273 4.273 4.000 0.273 RESID 4 (K): H 8.086 8.086 8.190 -0.104 RESID 5 (K): HA 4.050 4.050 4.065 -0.015 RESID 5 (K): H 7.755 7.755 8.463 -0.708 RESID 6 (G): H 8.694 8.694 8.256 0.438 RESID 7 (A): HA 2.346 2.346 3.084 -0.738 RESID 7 (A): H 7.999 7.999 8.198 -0.200 RESID 8 (T): HA 3.898 3.898 3.969 -0.071 RESID 8 (T): H 7.203 7.203 7.485 -0.282 RESID 9 (L): HA 3.844 3.844 4.039 -0.195 RESID 9 (L): H 7.846 7.846 7.845 0.001 RESID 10 (F): HA 3.503 3.503 3.918 -0.415 RESID 10 (F): H 8.651 8.651 8.328 0.323 RESID 11 (K): HA 4.223 4.223 3.918 0.305 RESID 11 (K): H 8.365 8.365 7.801 0.564 RESID 12 (T): HA 4.361 4.361 4.127 0.234 RESID 12 (T): H 7.959 7.959 8.132 -0.173 RESID 13 (R): HA 4.586 4.586 4.431 0.155 RESID 13 (R): H 8.338 8.338 7.723 0.615 RESID 14 (C): HA 0.914 0.914 4.204 -3.290 RESID 14 (C): H 8.047 8.047 8.214 -0.167 RESID 15 (L): HA 6.118 6.118 4.190 1.928 RESID 15 (L): H 8.070 8.070 7.675 0.395 RESID 16 (Q): HA 4.658 4.658 3.909 0.750 RESID 16 (Q): H 10.022 10.022 8.243 1.779 RESID 17 (C): HA 6.188 6.188 4.419 1.769 RESID 17 (C): H 9.730 9.730 7.386 2.344 RESID 18 (H): HA 8.844 8.844 4.923 3.921 RESID 18 (H): H 11.098 11.098 8.562 2.536 RESID 19 (T): HA 6.298 6.298 4.301 1.997 RESID 19 (T): H 10.180 10.180 8.682 1.498 RESID 20 (V): HA 5.004 5.004 3.932 1.072 RESID 20 (V): H 8.927 8.927 8.142 0.785 RESID 21 (E): HA 4.619 4.619 4.474 0.145 RESID 21 (E): H 9.460 9.460 7.361 2.099 RESID 22 (K): HA 3.626 3.626 3.939 -0.313 RESID 22 (K): H 9.064 9.064 8.712 0.352 RESID 23 (G): H 9.543 9.543 7.960 1.583 RESID 24 (G): H 8.296 8.296 7.587 0.709 RESID 25 (P): HA 4.497 4.497 4.186 0.311 RESID 26 (H): HA 5.275 5.275 4.170 1.105 RESID 26 (H): H 8.931 8.931 8.675 0.256 RESID 27 (K): HA 4.670 4.670 4.075 0.595 RESID 27 (K): H 8.362 8.362 8.077 0.285 RESID 28 (V): HA 3.136 3.136 3.871 -0.735 RESID 28 (V): H 7.720 7.720 8.101 -0.381 RESID 29 (G): H 7.705 7.705 7.267 0.438 RESID 30 (P): HA 4.118 4.118 4.383 -0.265 RESID 31 (N): HA 5.917 5.917 4.882 1.035 RESID 31 (N): H 11.993 11.993 8.126 3.867 RESID 32 (L): HA 4.460 4.460 4.534 -0.074 RESID 32 (L): H 9.445 9.445 8.653 0.792 RESID 33 (H): HA 4.106 4.106 4.777 -0.671 RESID 33 (H): H 8.051 8.051 8.375 -0.324 RESID 34 (G): H 9.066 9.066 8.747 0.319 RESID 35 (I): HA 3.561 3.561 3.715 -0.154 RESID 35 (I): H 7.068 7.068 8.059 -0.991 RESID 36 (F): HA 3.912 3.912 4.442 -0.530 RESID 36 (F): H 7.901 7.901 7.816 0.085 RESID 37 (G): H 8.766 8.766 9.278 -0.512 RESID 38 (R): HA 4.615 4.615 4.556 0.059 RESID 38 (R): H 7.962 7.962 7.551 0.411 RESID 39 (H): HA 5.062 5.062 4.901 0.161 RESID 39 (H): H 8.064 8.064 8.781 -0.717 RESID 40 (S): HA 4.601 4.601 4.216 0.385 RESID 40 (S): H 8.588 8.588 8.167 0.421 RESID 41 (G): H 8.930 8.930 8.236 0.694 RESID 42 (Q): H 7.865 7.865 7.837 0.028 RESID 43 (A): HA 4.336 4.336 4.421 -0.085 RESID 43 (A): H 8.062 8.062 8.523 -0.461 RESID 44 (E): HA 4.175 4.175 4.075 0.100 RESID 44 (E): H 8.924 8.924 8.807 0.117 RESID 46 (Y): HA 3.845 3.845 4.536 -0.691 RESID 46 (Y): H 7.033 7.033 7.495 -0.462 RESID 47 (S): HA 4.283 4.283 4.415 -0.132 RESID 48 (Y): HA 4.242 4.242 4.742 -0.500 RESID 48 (Y): H 7.905 7.905 8.596 -0.691 RESID 49 (T): HA 4.124 4.124 4.295 -0.171 RESID 49 (T): H 9.712 9.712 8.472 1.240 RESID 50 (D): HA 4.261 4.261 4.344 -0.083 RESID 50 (D): H 8.682 8.682 8.956 -0.274 RESID 51 (A): HA 4.182 4.182 3.930 0.252 RESID 51 (A): H 7.802 7.802 8.098 -0.296 RESID 52 (N): HA 4.687 4.687 4.635 0.052 RESID 52 (N): H 8.422 8.422 8.260 0.162 RESID 53 (I): HA 3.680 3.680 3.686 -0.006 RESID 53 (I): H 7.686 7.686 8.095 -0.409 RESID 54 (K): HA 3.929 3.929 4.064 -0.135 RESID 54 (K): H 9.101 9.101 8.072 1.029 RESID 55 (K): HA 4.036 4.036 4.407 -0.371 RESID 55 (K): H 7.355 7.355 7.755 -0.400 RESID 56 (N): HA 4.325 4.325 4.767 -0.442 RESID 56 (N): H 7.506 7.506 8.485 -0.979 RESID 57 (V): HA 4.191 4.191 4.283 -0.092 RESID 57 (V): H 7.341 7.341 8.454 -1.113 RESID 58 (L): HA 3.798 3.798 4.280 -0.482 RESID 58 (L): H 8.220 8.220 8.310 -0.090 RESID 59 (W): HA 5.115 5.115 4.657 0.458 RESID 59 (W): H 7.973 7.973 8.975 -1.002 RESID 60 (D): HA 4.737 4.737 4.906 -0.169 RESID 60 (D): H 10.093 10.093 8.300 1.793 RESID 61 (E): HA 3.338 3.338 4.245 -0.907 RESID 61 (E): H 10.090 10.090 8.876 1.214 RESID 62 (N): HA 4.456 4.456 4.545 -0.089 RESID 62 (N): H 8.211 8.211 8.360 -0.149 RESID 63 (N): HA 4.550 4.550 4.390 0.160 RESID 63 (N): H 9.331 9.331 9.480 -0.149 RESID 64 (M): HA 4.321 4.321 4.345 -0.024 RESID 64 (M): H 8.702 8.702 8.512 0.190 RESID 65 (S): HA 3.445 3.445 4.219 -0.774 RESID 65 (S): H 7.442 7.442 7.826 -0.384 RESID 66 (E): HA 3.857 3.857 3.926 -0.069 RESID 66 (E): H 7.574 7.574 7.496 0.078 RESID 67 (H): HA 4.279 4.279 3.601 0.678 RESID 67 (H): H 8.297 8.297 7.554 0.743 RESID 68 (L): HA 3.356 3.356 4.139 -0.783 RESID 68 (L): H 8.060 8.060 7.667 0.393 RESID 69 (T): HA 3.792 3.792 4.375 -0.583 RESID 69 (T): H 7.327 7.327 7.643 -0.316 RESID 70 (N): HA 5.027 5.027 4.428 0.599 RESID 70 (N): H 6.715 6.715 8.855 -2.140 RESID 71 (P): HA 5.961 5.961 4.317 1.644 RESID 72 (A): HA 5.125 5.125 4.170 0.955 RESID 72 (A): H 9.052 9.052 8.427 0.625 RESID 73 (K): HA 4.569 4.569 4.361 0.208 RESID 73 (K): H 7.914 7.914 7.753 0.161 RESID 74 (Y): HA 5.027 5.027 4.579 0.448 RESID 74 (Y): H 8.520 8.520 7.554 0.966 RESID 75 (I): HA 4.661 4.661 3.785 0.876 RESID 75 (I): H 9.542 9.542 8.412 1.130 RESID 76 (P): HA 5.127 5.127 4.536 0.591 RESID 77 (G): H 9.573 9.573 8.804 0.769 RESID 78 (T): HA 5.058 5.058 4.543 0.515 RESID 78 (T): H 9.274 9.274 7.535 1.739 RESID 79 (K): H 8.060 8.060 8.614 -0.554 RESID 80 (M): H 8.670 8.670 7.525 1.145 RESID 81 (A): H 8.060 8.060 8.706 -0.646 RESID 82 (F): HA 4.562 4.562 4.629 -0.067 RESID 82 (F): H 8.446 8.446 7.734 0.712 RESID 83 (G): H 7.142 7.142 7.327 -0.185 RESID 84 (G): H 8.211 8.211 8.310 -0.099 RESID 85 (L): HA 4.255 4.255 4.277 -0.022 RESID 85 (L): H 8.160 8.160 7.414 0.746 RESID 86 (K): HA 3.955 3.955 4.211 -0.256 RESID 86 (K): H 8.440 8.440 8.358 0.082 RESID 87 (K): HA 4.370 4.370 4.119 0.251 RESID 87 (K): H 8.800 8.800 8.399 0.401 RESID 88 (E): HA 3.426 3.426 4.311 -0.885 RESID 88 (E): H 8.971 8.971 7.988 0.983 RESID 89 (K): HA 3.817 3.817 3.927 -0.110 RESID 89 (K): H 8.679 8.679 8.728 -0.049 RESID 90 (D): HA 4.041 4.041 4.388 -0.347 RESID 90 (D): H 6.295 6.295 8.682 -2.387 RESID 91 (R): HA 3.281 3.281 4.031 -0.750 RESID 91 (R): H 7.285 7.285 7.862 -0.577 RESID 92 (N): HA 3.805 3.805 4.483 -0.678 RESID 92 (N): H 8.541 8.541 7.660 0.881 RESID 93 (D): HA 3.993 3.993 4.458 -0.465 RESID 93 (D): H 8.518 8.518 8.723 -0.205 RESID 94 (L): HA 3.778 3.778 4.175 -0.397 RESID 94 (L): H 8.167 8.167 8.325 -0.158 RESID 95 (I): HA 2.969 2.969 3.826 -0.857 RESID 95 (I): H 8.718 8.718 7.696 1.022 RESID 96 (T): HA 3.661 3.661 3.934 -0.273 RESID 96 (T): H 7.955 7.955 8.348 -0.393 RESID 97 (Y): HA 3.992 3.992 4.071 -0.079 RESID 97 (Y): H 7.619 7.619 8.305 -0.686 RESID 98 (L): HA 3.231 3.231 3.714 -0.483 RESID 98 (L): H 8.933 8.933 7.701 1.232 RESID 99 (K): HA 3.492 3.492 3.195 0.297 RESID 99 (K): H 8.454 8.454 8.289 0.165 RESID 100 (K): HA 4.094 4.094 3.886 0.208 RESID 100 (K): H 6.501 6.501 7.903 -1.402 RESID 101 (A): HA 3.955 3.955 3.982 -0.027 RESID 101 (A): H 8.296 8.296 7.495 0.801 RESID 102 (T): H 7.330 7.330 7.518 -0.188 N HA C CA CB H RESID -2 (K): ----- -0.636 ----- ----- ----- -1.337 RESID 2 (S): ----- ----- ----- ----- ----- 0.892 RESID 3 (A): ----- -0.226 ----- ----- ----- 0.344 RESID 4 (K): ----- 0.273 ----- ----- ----- -0.104 RESID 5 (K): ----- -0.015 ----- ----- ----- -0.708 RESID 6 (G): ----- ----- ----- ----- ----- 0.438 RESID 7 (A): ----- -0.738 ----- ----- ----- -0.200 RESID 8 (T): ----- -0.071 ----- ----- ----- -0.282 RESID 9 (L): ----- -0.195 ----- ----- ----- 0.001 RESID 10 (F): ----- -0.415 ----- ----- ----- 0.323 RESID 11 (K): ----- 0.305 ----- ----- ----- 0.564 RESID 12 (T): ----- 0.234 ----- ----- ----- -0.173 RESID 13 (R): ----- 0.155 ----- ----- ----- 0.615 RESID 14 (C): ----- -3.290 ----- ----- ----- -0.167 RESID 15 (L): ----- 1.928 ----- ----- ----- 0.395 RESID 16 (Q): ----- 0.750 ----- ----- ----- 1.779 RESID 17 (C): ----- 1.769 ----- ----- ----- 2.344 RESID 18 (H): ----- 3.921 ----- ----- ----- 2.536 RESID 19 (T): ----- 1.997 ----- ----- ----- 1.498 RESID 20 (V): ----- 1.072 ----- ----- ----- 0.785 RESID 21 (E): ----- 0.145 ----- ----- ----- 2.099 RESID 22 (K): ----- -0.313 ----- ----- ----- 0.352 RESID 23 (G): ----- ----- ----- ----- ----- 1.583 RESID 24 (G): ----- ----- ----- ----- ----- 0.709 RESID 25 (P): ----- 0.311 ----- ----- ----- ----- RESID 26 (H): ----- 1.105 ----- ----- ----- 0.256 RESID 27 (K): ----- 0.595 ----- ----- ----- 0.285 RESID 28 (V): ----- -0.735 ----- ----- ----- -0.381 RESID 29 (G): ----- ----- ----- ----- ----- 0.438 RESID 30 (P): ----- -0.265 ----- ----- ----- ----- RESID 31 (N): ----- 1.035 ----- ----- ----- 3.867 RESID 32 (L): ----- -0.074 ----- ----- ----- 0.792 RESID 33 (H): ----- -0.671 ----- ----- ----- -0.324 RESID 34 (G): ----- ----- ----- ----- ----- 0.319 RESID 35 (I): ----- -0.154 ----- ----- ----- -0.991 RESID 36 (F): ----- -0.530 ----- ----- ----- 0.085 RESID 37 (G): ----- ----- ----- ----- ----- -0.512 RESID 38 (R): ----- 0.059 ----- ----- ----- 0.411 RESID 39 (H): ----- 0.161 ----- ----- ----- -0.717 RESID 40 (S): ----- 0.385 ----- ----- ----- 0.421 RESID 41 (G): ----- ----- ----- ----- ----- 0.694 RESID 42 (Q): ----- ----- ----- ----- ----- 0.028 RESID 43 (A): ----- -0.085 ----- ----- ----- -0.461 RESID 44 (E): ----- 0.100 ----- ----- ----- 0.117 RESID 46 (Y): ----- -0.691 ----- ----- ----- -0.462 RESID 47 (S): ----- -0.132 ----- ----- ----- ----- RESID 48 (Y): ----- -0.500 ----- ----- ----- -0.691 RESID 49 (T): ----- -0.171 ----- ----- ----- 1.240 RESID 50 (D): ----- -0.083 ----- ----- ----- -0.274 RESID 51 (A): ----- 0.252 ----- ----- ----- -0.296 RESID 52 (N): ----- 0.052 ----- ----- ----- 0.162 RESID 53 (I): ----- -0.006 ----- ----- ----- -0.409 RESID 54 (K): ----- -0.135 ----- ----- ----- 1.029 RESID 55 (K): ----- -0.371 ----- ----- ----- -0.400 RESID 56 (N): ----- -0.442 ----- ----- ----- -0.979 RESID 57 (V): ----- -0.092 ----- ----- ----- -1.113 RESID 58 (L): ----- -0.482 ----- ----- ----- -0.090 RESID 59 (W): ----- 0.458 ----- ----- ----- -1.002 RESID 60 (D): ----- -0.169 ----- ----- ----- 1.793 RESID 61 (E): ----- -0.907 ----- ----- ----- 1.214 RESID 62 (N): ----- -0.089 ----- ----- ----- -0.149 RESID 63 (N): ----- 0.160 ----- ----- ----- -0.149 RESID 64 (M): ----- -0.024 ----- ----- ----- 0.190 RESID 65 (S): ----- -0.774 ----- ----- ----- -0.384 RESID 66 (E): ----- -0.069 ----- ----- ----- 0.078 RESID 67 (H): ----- 0.678 ----- ----- ----- 0.743 RESID 68 (L): ----- -0.783 ----- ----- ----- 0.393 RESID 69 (T): ----- -0.583 ----- ----- ----- -0.316 RESID 70 (N): ----- 0.599 ----- ----- ----- -2.140 RESID 71 (P): ----- 1.644 ----- ----- ----- ----- RESID 72 (A): ----- 0.955 ----- ----- ----- 0.625 RESID 73 (K): ----- 0.208 ----- ----- ----- 0.161 RESID 74 (Y): ----- 0.448 ----- ----- ----- 0.966 RESID 75 (I): ----- 0.876 ----- ----- ----- 1.130 RESID 76 (P): ----- 0.591 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.769 RESID 78 (T): ----- 0.515 ----- ----- ----- 1.739 RESID 79 (K): ----- ----- ----- ----- ----- -0.554 RESID 80 (M): ----- ----- ----- ----- ----- 1.145 RESID 81 (A): ----- ----- ----- ----- ----- -0.646 RESID 82 (F): ----- -0.067 ----- ----- ----- 0.712 RESID 83 (G): ----- ----- ----- ----- ----- -0.185 RESID 84 (G): ----- ----- ----- ----- ----- -0.099 RESID 85 (L): ----- -0.022 ----- ----- ----- 0.746 RESID 86 (K): ----- -0.256 ----- ----- ----- 0.082 RESID 87 (K): ----- 0.251 ----- ----- ----- 0.401 RESID 88 (E): ----- -0.885 ----- ----- ----- 0.983 RESID 89 (K): ----- -0.110 ----- ----- ----- -0.049 RESID 90 (D): ----- -0.347 ----- ----- ----- -2.387 RESID 91 (R): ----- -0.750 ----- ----- ----- -0.577 RESID 92 (N): ----- -0.678 ----- ----- ----- 0.881 RESID 93 (D): ----- -0.465 ----- ----- ----- -0.205 RESID 94 (L): ----- -0.397 ----- ----- ----- -0.158 RESID 95 (I): ----- -0.857 ----- ----- ----- 1.022 RESID 96 (T): ----- -0.273 ----- ----- ----- -0.393 RESID 97 (Y): ----- -0.079 ----- ----- ----- -0.686 RESID 98 (L): ----- -0.483 ----- ----- ----- 1.232 RESID 99 (K): ----- 0.297 ----- ----- ----- 0.165 RESID 100 (K): ----- 0.208 ----- ----- ----- -1.402 RESID 101 (A): ----- -0.027 ----- ----- ----- 0.801 RESID 102 (T): ----- ----- ----- ----- ----- -0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.825 ppm Count: 86 Average Difference: -0.040 +/- 0.829 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.962 ppm Count: 97 Average Difference: -0.236 +/- 0.937 ppm