For BMRB entry 17903: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.639 -0.361 RESID -3 (F): H 7.737 7.737 8.685 -0.948 RESID -2 (K): HA 3.792 3.792 4.586 -0.794 RESID -2 (K): H 6.597 6.597 8.031 -1.434 RESID 2 (S): HA 3.982 3.982 4.779 -0.797 RESID 2 (S): H 9.365 9.365 8.975 0.390 RESID 3 (A): HA 4.116 4.116 4.304 -0.188 RESID 3 (A): H 8.961 8.961 8.972 -0.011 RESID 4 (K): HA 4.325 4.325 3.964 0.361 RESID 4 (K): H 8.198 8.198 8.532 -0.334 RESID 5 (K): HA 4.032 4.032 4.133 -0.101 RESID 5 (K): H 7.710 7.710 7.530 0.180 RESID 6 (G): H 8.619 8.619 7.705 0.914 RESID 7 (A): HA 2.184 2.184 3.314 -1.130 RESID 7 (A): H 7.907 7.907 8.538 -0.631 RESID 8 (T): HA 4.095 4.095 4.056 0.039 RESID 8 (T): H 7.159 7.159 7.434 -0.275 RESID 9 (L): HA 3.744 3.744 4.155 -0.411 RESID 9 (L): H 7.867 7.867 8.226 -0.359 RESID 10 (F): HA 3.778 3.778 4.260 -0.482 RESID 10 (F): H 8.400 8.400 7.883 0.517 RESID 11 (K): HA 4.240 4.240 4.161 0.079 RESID 11 (K): H 8.101 8.101 7.682 0.419 RESID 12 (T): HA 4.240 4.240 4.358 -0.118 RESID 12 (T): H 7.740 7.740 8.242 -0.502 RESID 13 (R): HA 4.557 4.557 4.501 0.056 RESID 13 (R): H 8.200 8.200 7.556 0.644 RESID 14 (C): HA 1.474 1.474 4.368 -2.894 RESID 14 (C): H 7.743 7.743 7.782 -0.039 RESID 15 (L): HA 6.244 6.244 4.302 1.942 RESID 15 (L): H 8.143 8.143 7.825 0.318 RESID 16 (Q): HA 4.832 4.832 4.053 0.779 RESID 16 (Q): H 9.961 9.961 7.784 2.177 RESID 17 (C): HA 5.661 5.661 4.692 0.969 RESID 17 (C): H 9.961 9.961 7.477 2.484 RESID 18 (H): HA 8.523 8.523 4.997 3.526 RESID 18 (H): H 10.592 10.592 8.576 2.016 RESID 19 (T): HA 6.076 6.076 4.655 1.421 RESID 19 (T): H 10.271 10.271 8.564 1.707 RESID 20 (V): HA 4.851 4.851 3.838 1.013 RESID 20 (V): H 9.167 9.167 8.609 0.558 RESID 21 (E): HA 4.468 4.468 3.897 0.571 RESID 21 (E): H 9.353 9.353 7.837 1.516 RESID 22 (K): HA 3.797 3.797 4.256 -0.459 RESID 22 (K): H 9.566 9.566 8.540 1.026 RESID 23 (G): H 9.546 9.546 8.774 0.772 RESID 24 (G): H 8.353 8.353 7.347 1.006 RESID 25 (P): HA 4.557 4.557 4.123 0.434 RESID 26 (H): HA 4.856 4.856 4.406 0.450 RESID 27 (K): H 8.395 8.395 8.405 -0.010 RESID 28 (V): HA 3.315 3.315 3.878 -0.563 RESID 28 (V): H 7.759 7.759 8.089 -0.330 RESID 29 (G): H 7.665 7.665 7.405 0.260 RESID 30 (P): HA 3.934 3.934 4.734 -0.800 RESID 31 (N): HA 6.160 6.160 5.351 0.809 RESID 31 (N): H 9.976 9.976 9.141 0.835 RESID 32 (L): HA 4.760 4.760 4.696 0.064 RESID 32 (L): H 9.635 9.635 8.536 1.099 RESID 33 (H): HA 4.285 4.285 4.267 0.018 RESID 33 (H): H 7.334 7.334 8.624 -1.290 RESID 34 (G): H 9.079 9.079 8.696 0.383 RESID 35 (I): HA 3.604 3.604 4.090 -0.486 RESID 35 (I): H 7.151 7.151 7.895 -0.744 RESID 36 (F): HA 4.144 4.144 4.259 -0.115 RESID 36 (F): H 7.787 7.787 8.649 -0.862 RESID 37 (G): H 8.679 8.679 7.607 1.072 RESID 38 (R): H 7.793 7.793 8.223 -0.430 RESID 39 (H): HA 5.100 5.100 4.640 0.460 RESID 39 (H): H 8.030 8.030 8.783 -0.753 RESID 40 (S): HA 4.374 4.374 4.438 -0.064 RESID 40 (S): H 8.708 8.708 7.807 0.901 RESID 41 (G): H 8.616 8.616 8.040 0.576 RESID 42 (Q): HA 4.251 4.251 4.566 -0.315 RESID 42 (Q): H 7.900 7.900 7.616 0.284 RESID 43 (A): HA 4.136 4.136 4.794 -0.658 RESID 43 (A): H 8.191 8.191 8.509 -0.318 RESID 44 (E): HA 4.145 4.145 4.304 -0.159 RESID 44 (E): H 8.663 8.663 8.854 -0.191 RESID 45 (G): H 7.154 7.154 8.482 -1.328 RESID 46 (Y): HA 3.699 3.699 4.529 -0.830 RESID 46 (Y): H 6.933 6.933 6.649 0.284 RESID 47 (S): HA 4.100 4.100 4.126 -0.026 RESID 48 (Y): HA 4.111 4.111 4.073 0.038 RESID 48 (Y): H 7.563 7.563 8.393 -0.830 RESID 49 (T): HA 4.265 4.265 4.354 -0.089 RESID 49 (T): H 7.989 7.989 8.254 -0.265 RESID 50 (D): HA 4.316 4.316 4.223 0.093 RESID 50 (D): H 8.714 8.714 9.124 -0.410 RESID 51 (A): HA 4.120 4.120 4.066 0.054 RESID 51 (A): H 8.127 8.127 8.459 -0.332 RESID 52 (N): HA 4.659 4.659 4.561 0.098 RESID 52 (N): H 8.407 8.407 8.474 -0.067 RESID 53 (I): HA 3.697 3.697 3.811 -0.114 RESID 53 (I): H 7.643 7.643 8.488 -0.845 RESID 54 (K): HA 4.106 4.106 4.088 0.018 RESID 54 (K): H 8.948 8.948 7.929 1.019 RESID 55 (K): HA 4.036 4.036 4.297 -0.261 RESID 55 (K): H 7.419 7.419 7.381 0.038 RESID 56 (N): HA 4.301 4.301 4.948 -0.647 RESID 56 (N): H 7.414 7.414 8.443 -1.029 RESID 57 (V): HA 3.968 3.968 3.941 0.027 RESID 57 (V): H 7.776 7.776 8.107 -0.331 RESID 58 (L): HA 3.782 3.782 3.371 0.411 RESID 58 (L): H 8.402 8.402 7.987 0.415 RESID 59 (W): H 7.766 7.766 8.056 -0.290 RESID 60 (D): HA 4.772 4.772 4.901 -0.129 RESID 60 (D): H 9.950 9.950 8.349 1.601 RESID 61 (E): HA 3.300 3.300 4.152 -0.852 RESID 61 (E): H 10.010 10.010 8.804 1.206 RESID 62 (N): HA 4.567 4.567 4.645 -0.078 RESID 62 (N): H 8.207 8.207 8.305 -0.098 RESID 63 (N): HA 4.463 4.463 4.566 -0.103 RESID 63 (N): H 9.442 9.442 8.214 1.228 RESID 64 (M): HA 4.330 4.330 4.178 0.152 RESID 64 (M): H 8.891 8.891 8.996 -0.105 RESID 65 (S): HA 3.572 3.572 4.202 -0.630 RESID 65 (S): H 7.660 7.660 8.020 -0.360 RESID 66 (E): HA 3.910 3.910 4.164 -0.254 RESID 66 (E): H 7.657 7.657 7.827 -0.170 RESID 67 (Y): HA 4.396 4.396 4.273 0.123 RESID 67 (Y): H 8.935 8.935 7.779 1.156 RESID 68 (L): HA 3.752 3.752 3.755 -0.003 RESID 68 (L): H 8.189 8.189 8.478 -0.289 RESID 69 (T): HA 3.851 3.851 3.906 -0.055 RESID 69 (T): H 7.421 7.421 7.622 -0.201 RESID 70 (N): HA 5.002 5.002 4.764 0.238 RESID 70 (N): H 6.632 6.632 7.440 -0.808 RESID 71 (H): HA 10.271 10.271 3.468 6.803 RESID 71 (H): H 11.262 11.262 8.634 2.628 RESID 72 (A): HA 6.225 6.225 4.562 1.663 RESID 72 (A): H 9.567 9.567 7.717 1.850 RESID 73 (K): HA 4.461 4.461 4.095 0.366 RESID 73 (K): H 8.017 8.017 8.331 -0.314 RESID 74 (Y): HA 4.213 4.213 4.417 -0.204 RESID 74 (Y): H 8.270 8.270 8.148 0.122 RESID 75 (I): HA 4.755 4.755 4.575 0.180 RESID 75 (I): H 9.605 9.605 7.978 1.627 RESID 76 (P): HA 5.515 5.515 4.372 1.143 RESID 77 (G): H 9.364 9.364 8.489 0.875 RESID 78 (T): HA 5.970 5.970 4.393 1.577 RESID 78 (T): H 8.938 8.938 7.774 1.164 RESID 79 (K): H 8.058 8.058 8.607 -0.549 RESID 80 (M): HA 4.582 4.582 4.658 -0.076 RESID 80 (M): H 8.681 8.681 8.220 0.461 RESID 81 (A): HA 5.162 5.162 4.406 0.756 RESID 81 (A): H 8.014 8.014 8.628 -0.614 RESID 82 (F): HA 4.424 4.424 4.709 -0.285 RESID 82 (F): H 8.708 8.708 8.016 0.692 RESID 85 (L): HA 3.992 3.992 4.549 -0.557 RESID 85 (L): H 8.409 8.409 8.986 -0.577 RESID 86 (K): HA 3.970 3.970 4.016 -0.046 RESID 86 (K): H 8.165 8.165 8.185 -0.020 RESID 87 (K): HA 4.325 4.325 4.172 0.153 RESID 87 (K): H 8.256 8.256 7.837 0.419 RESID 88 (E): HA 3.335 3.335 4.001 -0.666 RESID 88 (E): H 8.436 8.436 9.023 -0.587 RESID 89 (K): HA 3.840 3.840 3.995 -0.155 RESID 89 (K): H 8.711 8.711 8.385 0.326 RESID 90 (D): HA 4.062 4.062 4.488 -0.426 RESID 90 (D): H 6.317 6.317 7.765 -1.448 RESID 91 (R): HA 3.416 3.416 3.796 -0.380 RESID 91 (R): H 7.422 7.422 7.883 -0.461 RESID 92 (N): HA 3.838 3.838 4.299 -0.461 RESID 92 (N): H 8.486 8.486 8.575 -0.089 RESID 93 (D): HA 4.019 4.019 4.474 -0.455 RESID 93 (D): H 8.620 8.620 7.782 0.838 RESID 94 (L): HA 3.636 3.636 4.156 -0.520 RESID 94 (L): H 8.189 8.189 8.336 -0.147 RESID 95 (I): HA 2.826 2.826 3.837 -1.011 RESID 95 (I): H 8.672 8.672 8.046 0.626 RESID 96 (T): HA 3.825 3.825 4.047 -0.222 RESID 96 (T): H 7.928 7.928 8.219 -0.291 RESID 97 (Y): HA 3.981 3.981 4.262 -0.281 RESID 97 (Y): H 7.499 7.499 7.719 -0.220 RESID 98 (L): HA 2.939 2.939 3.394 -0.455 RESID 98 (L): H 8.853 8.853 7.822 1.031 RESID 99 (K): HA 3.286 3.286 3.522 -0.236 RESID 99 (K): H 8.294 8.294 8.606 -0.312 RESID 100 (K): HA 4.117 4.117 4.066 0.051 RESID 100 (K): H 6.365 6.365 7.379 -1.014 RESID 101 (A): HA 3.883 3.883 3.983 -0.100 RESID 101 (A): H 8.188 8.188 7.353 0.835 RESID 102 (T): H 6.404 6.404 7.652 -1.248 N HA C CA CB H RESID -2 (K): ----- -0.794 ----- ----- ----- -1.434 RESID 2 (S): ----- -0.797 ----- ----- ----- 0.390 RESID 3 (A): ----- -0.188 ----- ----- ----- -0.011 RESID 4 (K): ----- 0.361 ----- ----- ----- -0.334 RESID 5 (K): ----- -0.101 ----- ----- ----- 0.180 RESID 6 (G): ----- ----- ----- ----- ----- 0.914 RESID 7 (A): ----- -1.130 ----- ----- ----- -0.631 RESID 8 (T): ----- 0.039 ----- ----- ----- -0.275 RESID 9 (L): ----- -0.411 ----- ----- ----- -0.359 RESID 10 (F): ----- -0.482 ----- ----- ----- 0.517 RESID 11 (K): ----- 0.079 ----- ----- ----- 0.419 RESID 12 (T): ----- -0.118 ----- ----- ----- -0.502 RESID 13 (R): ----- 0.056 ----- ----- ----- 0.644 RESID 14 (C): ----- -2.894 ----- ----- ----- -0.039 RESID 15 (L): ----- 1.942 ----- ----- ----- 0.318 RESID 16 (Q): ----- 0.779 ----- ----- ----- 2.177 RESID 17 (C): ----- 0.969 ----- ----- ----- 2.484 RESID 18 (H): ----- 3.526 ----- ----- ----- 2.016 RESID 19 (T): ----- 1.421 ----- ----- ----- 1.707 RESID 20 (V): ----- 1.013 ----- ----- ----- 0.558 RESID 21 (E): ----- 0.571 ----- ----- ----- 1.516 RESID 22 (K): ----- -0.459 ----- ----- ----- 1.026 RESID 23 (G): ----- ----- ----- ----- ----- 0.772 RESID 24 (G): ----- ----- ----- ----- ----- 1.006 RESID 25 (P): ----- 0.434 ----- ----- ----- ----- RESID 26 (H): ----- 0.450 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.010 RESID 28 (V): ----- -0.563 ----- ----- ----- -0.330 RESID 29 (G): ----- ----- ----- ----- ----- 0.260 RESID 30 (P): ----- -0.800 ----- ----- ----- ----- RESID 31 (N): ----- 0.809 ----- ----- ----- 0.835 RESID 32 (L): ----- 0.064 ----- ----- ----- 1.099 RESID 33 (H): ----- 0.018 ----- ----- ----- -1.290 RESID 34 (G): ----- ----- ----- ----- ----- 0.383 RESID 35 (I): ----- -0.486 ----- ----- ----- -0.744 RESID 36 (F): ----- -0.115 ----- ----- ----- -0.862 RESID 37 (G): ----- ----- ----- ----- ----- 1.072 RESID 38 (R): ----- ----- ----- ----- ----- -0.430 RESID 39 (H): ----- 0.460 ----- ----- ----- -0.753 RESID 40 (S): ----- -0.064 ----- ----- ----- 0.901 RESID 41 (G): ----- ----- ----- ----- ----- 0.576 RESID 42 (Q): ----- -0.315 ----- ----- ----- 0.284 RESID 43 (A): ----- -0.658 ----- ----- ----- -0.318 RESID 44 (E): ----- -0.159 ----- ----- ----- -0.191 RESID 45 (G): ----- ----- ----- ----- ----- -1.328 RESID 46 (Y): ----- -0.830 ----- ----- ----- 0.284 RESID 47 (S): ----- -0.026 ----- ----- ----- ----- RESID 48 (Y): ----- 0.038 ----- ----- ----- -0.830 RESID 49 (T): ----- -0.089 ----- ----- ----- -0.265 RESID 50 (D): ----- 0.093 ----- ----- ----- -0.410 RESID 51 (A): ----- 0.054 ----- ----- ----- -0.332 RESID 52 (N): ----- 0.098 ----- ----- ----- -0.067 RESID 53 (I): ----- -0.114 ----- ----- ----- -0.845 RESID 54 (K): ----- 0.018 ----- ----- ----- 1.019 RESID 55 (K): ----- -0.261 ----- ----- ----- 0.038 RESID 56 (N): ----- -0.647 ----- ----- ----- -1.029 RESID 57 (V): ----- 0.027 ----- ----- ----- -0.331 RESID 58 (L): ----- 0.411 ----- ----- ----- 0.415 RESID 59 (W): ----- ----- ----- ----- ----- -0.290 RESID 60 (D): ----- -0.129 ----- ----- ----- 1.601 RESID 61 (E): ----- -0.852 ----- ----- ----- 1.206 RESID 62 (N): ----- -0.078 ----- ----- ----- -0.098 RESID 63 (N): ----- -0.103 ----- ----- ----- 1.228 RESID 64 (M): ----- 0.152 ----- ----- ----- -0.105 RESID 65 (S): ----- -0.630 ----- ----- ----- -0.360 RESID 66 (E): ----- -0.254 ----- ----- ----- -0.170 RESID 67 (Y): ----- 0.123 ----- ----- ----- 1.156 RESID 68 (L): ----- -0.003 ----- ----- ----- -0.289 RESID 69 (T): ----- -0.055 ----- ----- ----- -0.201 RESID 70 (N): ----- 0.238 ----- ----- ----- -0.808 RESID 71 (H): ----- 6.803 ----- ----- ----- 2.628 RESID 72 (A): ----- 1.663 ----- ----- ----- 1.850 RESID 73 (K): ----- 0.366 ----- ----- ----- -0.314 RESID 74 (Y): ----- -0.204 ----- ----- ----- 0.122 RESID 75 (I): ----- 0.180 ----- ----- ----- 1.627 RESID 76 (P): ----- 1.143 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.875 RESID 78 (T): ----- 1.577 ----- ----- ----- 1.164 RESID 79 (K): ----- ----- ----- ----- ----- -0.549 RESID 80 (M): ----- -0.076 ----- ----- ----- 0.461 RESID 81 (A): ----- 0.756 ----- ----- ----- -0.614 RESID 82 (F): ----- -0.285 ----- ----- ----- 0.692 RESID 85 (L): ----- -0.557 ----- ----- ----- -0.577 RESID 86 (K): ----- -0.046 ----- ----- ----- -0.020 RESID 87 (K): ----- 0.153 ----- ----- ----- 0.419 RESID 88 (E): ----- -0.666 ----- ----- ----- -0.587 RESID 89 (K): ----- -0.155 ----- ----- ----- 0.326 RESID 90 (D): ----- -0.426 ----- ----- ----- -1.448 RESID 91 (R): ----- -0.380 ----- ----- ----- -0.461 RESID 92 (N): ----- -0.461 ----- ----- ----- -0.089 RESID 93 (D): ----- -0.455 ----- ----- ----- 0.838 RESID 94 (L): ----- -0.520 ----- ----- ----- -0.147 RESID 95 (I): ----- -1.011 ----- ----- ----- 0.626 RESID 96 (T): ----- -0.222 ----- ----- ----- -0.291 RESID 97 (Y): ----- -0.281 ----- ----- ----- -0.220 RESID 98 (L): ----- -0.455 ----- ----- ----- 1.031 RESID 99 (K): ----- -0.236 ----- ----- ----- -0.312 RESID 100 (K): ----- 0.051 ----- ----- ----- -1.014 RESID 101 (A): ----- -0.100 ----- ----- ----- 0.835 RESID 102 (T): ----- ----- ----- ----- ----- -1.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.295 ppm Count: 105 Average Difference: 0.080 +/- 1.299 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: 0.895 ppm Count: 96 Average Difference: -0.181 +/- 0.881 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.835 -0.557 RESID -3 (F): H 7.737 7.737 7.862 -0.125 RESID -2 (K): HA 3.792 3.792 4.318 -0.526 RESID -2 (K): H 6.597 6.597 8.569 -1.972 RESID 2 (S): HA 3.982 3.982 4.821 -0.839 RESID 2 (S): H 9.365 9.365 8.438 0.927 RESID 3 (A): HA 4.116 4.116 4.310 -0.194 RESID 3 (A): H 8.961 8.961 8.970 -0.009 RESID 4 (K): HA 4.325 4.325 3.966 0.359 RESID 4 (K): H 8.198 8.198 8.352 -0.154 RESID 5 (K): HA 4.032 4.032 4.113 -0.081 RESID 5 (K): H 7.710 7.710 7.441 0.269 RESID 6 (G): H 8.619 8.619 7.711 0.908 RESID 7 (A): HA 2.184 2.184 2.887 -0.703 RESID 7 (A): H 7.907 7.907 8.344 -0.437 RESID 8 (T): HA 4.095 4.095 4.053 0.042 RESID 8 (T): H 7.159 7.159 7.586 -0.427 RESID 9 (L): HA 3.744 3.744 4.147 -0.403 RESID 9 (L): H 7.867 7.867 8.003 -0.136 RESID 10 (F): HA 3.778 3.778 4.226 -0.448 RESID 10 (F): H 8.400 8.400 7.969 0.431 RESID 11 (K): HA 4.240 4.240 4.161 0.079 RESID 11 (K): H 8.101 8.101 7.619 0.482 RESID 12 (T): HA 4.240 4.240 4.362 -0.122 RESID 12 (T): H 7.740 7.740 8.206 -0.466 RESID 13 (R): HA 4.557 4.557 4.481 0.076 RESID 13 (R): H 8.200 8.200 7.548 0.652 RESID 14 (C): HA 1.474 1.474 4.259 -2.785 RESID 14 (C): H 7.743 7.743 7.720 0.023 RESID 15 (L): HA 6.244 6.244 4.341 1.903 RESID 15 (L): H 8.143 8.143 7.915 0.228 RESID 16 (Q): HA 4.832 4.832 4.039 0.793 RESID 16 (Q): H 9.961 9.961 7.712 2.249 RESID 17 (C): HA 5.661 5.661 4.675 0.986 RESID 17 (C): H 9.961 9.961 7.537 2.424 RESID 18 (H): HA 8.523 8.523 5.002 3.521 RESID 18 (H): H 10.592 10.592 8.580 2.012 RESID 19 (T): HA 6.076 6.076 4.746 1.330 RESID 19 (T): H 10.271 10.271 8.561 1.710 RESID 20 (V): HA 4.851 4.851 4.353 0.498 RESID 20 (V): H 9.167 9.167 8.546 0.621 RESID 21 (E): HA 4.468 4.468 3.982 0.486 RESID 21 (E): H 9.353 9.353 7.799 1.554 RESID 22 (K): HA 3.797 3.797 4.089 -0.292 RESID 22 (K): H 9.566 9.566 8.377 1.189 RESID 23 (G): H 9.546 9.546 7.546 2.000 RESID 24 (G): H 8.353 8.353 8.137 0.216 RESID 25 (P): HA 4.557 4.557 4.210 0.347 RESID 26 (H): HA 4.856 4.856 4.910 -0.054 RESID 27 (K): H 8.395 8.395 7.753 0.642 RESID 28 (V): HA 3.315 3.315 4.203 -0.888 RESID 28 (V): H 7.759 7.759 8.243 -0.484 RESID 29 (G): H 7.665 7.665 7.580 0.085 RESID 30 (P): HA 3.934 3.934 4.314 -0.380 RESID 31 (N): HA 6.160 6.160 5.161 0.999 RESID 31 (N): H 9.976 9.976 8.214 1.762 RESID 32 (L): HA 4.760 4.760 4.718 0.042 RESID 32 (L): H 9.635 9.635 8.259 1.375 RESID 33 (H): HA 4.285 4.285 4.651 -0.366 RESID 33 (H): H 7.334 7.334 8.688 -1.354 RESID 34 (G): H 9.079 9.079 8.738 0.341 RESID 35 (I): HA 3.604 3.604 3.912 -0.308 RESID 35 (I): H 7.151 7.151 7.871 -0.720 RESID 36 (F): HA 4.144 4.144 4.223 -0.079 RESID 36 (F): H 7.787 7.787 8.559 -0.772 RESID 37 (G): H 8.679 8.679 7.702 0.977 RESID 38 (R): H 7.793 7.793 8.115 -0.322 RESID 39 (H): HA 5.100 5.100 4.688 0.412 RESID 39 (H): H 8.030 8.030 9.413 -1.383 RESID 40 (S): HA 4.374 4.374 4.153 0.221 RESID 40 (S): H 8.708 8.708 7.757 0.951 RESID 41 (G): H 8.616 8.616 7.856 0.760 RESID 42 (Q): HA 4.251 4.251 4.668 -0.417 RESID 42 (Q): H 7.900 7.900 7.649 0.251 RESID 43 (A): HA 4.136 4.136 4.759 -0.623 RESID 43 (A): H 8.191 8.191 8.514 -0.323 RESID 44 (E): HA 4.145 4.145 4.296 -0.151 RESID 44 (E): H 8.663 8.663 8.889 -0.226 RESID 45 (G): H 7.154 7.154 8.448 -1.294 RESID 46 (Y): HA 3.699 3.699 4.570 -0.871 RESID 46 (Y): H 6.933 6.933 8.004 -1.071 RESID 47 (S): HA 4.100 4.100 4.136 -0.036 RESID 48 (Y): HA 4.111 4.111 4.173 -0.062 RESID 48 (Y): H 7.563 7.563 8.326 -0.763 RESID 49 (T): HA 4.265 4.265 4.397 -0.132 RESID 49 (T): H 7.989 7.989 8.778 -0.789 RESID 50 (D): HA 4.316 4.316 4.271 0.045 RESID 50 (D): H 8.714 8.714 9.067 -0.353 RESID 51 (A): HA 4.120 4.120 4.092 0.028 RESID 51 (A): H 8.127 8.127 8.246 -0.119 RESID 52 (N): HA 4.659 4.659 4.541 0.118 RESID 52 (N): H 8.407 8.407 8.263 0.144 RESID 53 (I): HA 3.697 3.697 3.794 -0.097 RESID 53 (I): H 7.643 7.643 8.546 -0.903 RESID 54 (K): HA 4.106 4.106 4.083 0.023 RESID 54 (K): H 8.948 8.948 7.607 1.341 RESID 55 (K): HA 4.036 4.036 4.292 -0.256 RESID 55 (K): H 7.419 7.419 7.511 -0.092 RESID 56 (N): HA 4.301 4.301 4.917 -0.616 RESID 56 (N): H 7.414 7.414 8.505 -1.091 RESID 57 (V): HA 3.968 3.968 3.974 -0.006 RESID 57 (V): H 7.776 7.776 8.204 -0.428 RESID 58 (L): HA 3.782 3.782 3.356 0.426 RESID 58 (L): H 8.402 8.402 8.015 0.387 RESID 59 (W): H 7.766 7.766 7.966 -0.200 RESID 60 (D): HA 4.772 4.772 4.931 -0.159 RESID 60 (D): H 9.950 9.950 8.335 1.615 RESID 61 (E): HA 3.300 3.300 4.008 -0.708 RESID 61 (E): H 10.010 10.010 9.040 0.970 RESID 62 (N): HA 4.567 4.567 4.554 0.013 RESID 62 (N): H 8.207 8.207 8.535 -0.328 RESID 63 (N): HA 4.463 4.463 4.514 -0.051 RESID 63 (N): H 9.442 9.442 8.359 1.083 RESID 64 (M): HA 4.330 4.330 4.101 0.229 RESID 64 (M): H 8.891 8.891 8.873 0.018 RESID 65 (S): HA 3.572 3.572 4.106 -0.534 RESID 65 (S): H 7.660 7.660 7.834 -0.174 RESID 66 (E): HA 3.910 3.910 4.132 -0.222 RESID 66 (E): H 7.657 7.657 7.675 -0.018 RESID 67 (Y): HA 4.396 4.396 4.365 0.031 RESID 67 (Y): H 8.935 8.935 7.511 1.424 RESID 68 (L): HA 3.752 3.752 3.669 0.083 RESID 68 (L): H 8.189 8.189 8.189 -0.000 RESID 69 (T): HA 3.851 3.851 3.994 -0.143 RESID 69 (T): H 7.421 7.421 7.516 -0.095 RESID 70 (N): HA 5.002 5.002 4.802 0.200 RESID 70 (N): H 6.632 6.632 7.451 -0.819 RESID 71 (H): HA 10.271 10.271 3.410 6.861 RESID 71 (H): H 11.262 11.262 8.674 2.588 RESID 72 (A): HA 6.225 6.225 4.496 1.729 RESID 72 (A): H 9.567 9.567 7.339 2.228 RESID 73 (K): HA 4.461 4.461 4.053 0.408 RESID 73 (K): H 8.017 8.017 8.512 -0.495 RESID 74 (Y): HA 4.213 4.213 4.453 -0.240 RESID 74 (Y): H 8.270 8.270 8.136 0.134 RESID 75 (I): HA 4.755 4.755 4.268 0.487 RESID 75 (I): H 9.605 9.605 8.000 1.605 RESID 76 (P): HA 5.515 5.515 4.419 1.096 RESID 77 (G): H 9.364 9.364 8.625 0.739 RESID 78 (T): HA 5.970 5.970 4.328 1.642 RESID 78 (T): H 8.938 8.938 7.574 1.364 RESID 79 (K): H 8.058 8.058 8.629 -0.571 RESID 80 (M): HA 4.582 4.582 4.616 -0.034 RESID 80 (M): H 8.681 8.681 8.271 0.410 RESID 81 (A): HA 5.162 5.162 4.429 0.733 RESID 81 (A): H 8.014 8.014 8.524 -0.510 RESID 82 (F): HA 4.424 4.424 4.658 -0.234 RESID 82 (F): H 8.708 8.708 7.935 0.773 RESID 85 (L): HA 3.992 3.992 4.573 -0.581 RESID 85 (L): H 8.409 8.409 9.035 -0.626 RESID 86 (K): HA 3.970 3.970 4.060 -0.090 RESID 86 (K): H 8.165 8.165 7.895 0.270 RESID 87 (K): HA 4.325 4.325 4.400 -0.075 RESID 87 (K): H 8.256 8.256 8.200 0.056 RESID 88 (E): HA 3.335 3.335 4.038 -0.703 RESID 88 (E): H 8.436 8.436 9.189 -0.753 RESID 89 (K): HA 3.840 3.840 4.025 -0.185 RESID 89 (K): H 8.711 8.711 8.442 0.269 RESID 90 (D): HA 4.062 4.062 4.459 -0.397 RESID 90 (D): H 6.317 6.317 7.791 -1.474 RESID 91 (R): HA 3.416 3.416 3.806 -0.390 RESID 91 (R): H 7.422 7.422 7.614 -0.192 RESID 92 (N): HA 3.838 3.838 4.594 -0.756 RESID 92 (N): H 8.486 8.486 8.643 -0.157 RESID 93 (D): HA 4.019 4.019 4.494 -0.475 RESID 93 (D): H 8.620 8.620 8.453 0.167 RESID 94 (L): HA 3.636 3.636 4.041 -0.405 RESID 94 (L): H 8.189 8.189 8.132 0.057 RESID 95 (I): HA 2.826 2.826 3.658 -0.832 RESID 95 (I): H 8.672 8.672 7.630 1.042 RESID 96 (T): HA 3.825 3.825 4.074 -0.249 RESID 96 (T): H 7.928 7.928 8.171 -0.243 RESID 97 (Y): HA 3.981 3.981 4.313 -0.332 RESID 97 (Y): H 7.499 7.499 7.750 -0.251 RESID 98 (L): HA 2.939 2.939 3.432 -0.493 RESID 98 (L): H 8.853 8.853 8.797 0.056 RESID 99 (K): HA 3.286 3.286 3.347 -0.061 RESID 99 (K): H 8.294 8.294 8.357 -0.063 RESID 100 (K): HA 4.117 4.117 3.930 0.187 RESID 100 (K): H 6.365 6.365 7.226 -0.861 RESID 101 (A): HA 3.883 3.883 4.029 -0.146 RESID 101 (A): H 8.188 8.188 7.386 0.802 RESID 102 (T): H 6.404 6.404 7.765 -1.361 N HA C CA CB H RESID -2 (K): ----- -0.526 ----- ----- ----- -1.972 RESID 2 (S): ----- -0.839 ----- ----- ----- 0.927 RESID 3 (A): ----- -0.194 ----- ----- ----- -0.009 RESID 4 (K): ----- 0.359 ----- ----- ----- -0.154 RESID 5 (K): ----- -0.081 ----- ----- ----- 0.269 RESID 6 (G): ----- ----- ----- ----- ----- 0.908 RESID 7 (A): ----- -0.703 ----- ----- ----- -0.437 RESID 8 (T): ----- 0.042 ----- ----- ----- -0.427 RESID 9 (L): ----- -0.403 ----- ----- ----- -0.136 RESID 10 (F): ----- -0.448 ----- ----- ----- 0.431 RESID 11 (K): ----- 0.079 ----- ----- ----- 0.482 RESID 12 (T): ----- -0.122 ----- ----- ----- -0.466 RESID 13 (R): ----- 0.076 ----- ----- ----- 0.652 RESID 14 (C): ----- -2.785 ----- ----- ----- 0.023 RESID 15 (L): ----- 1.903 ----- ----- ----- 0.228 RESID 16 (Q): ----- 0.793 ----- ----- ----- 2.249 RESID 17 (C): ----- 0.986 ----- ----- ----- 2.424 RESID 18 (H): ----- 3.521 ----- ----- ----- 2.012 RESID 19 (T): ----- 1.330 ----- ----- ----- 1.710 RESID 20 (V): ----- 0.498 ----- ----- ----- 0.621 RESID 21 (E): ----- 0.486 ----- ----- ----- 1.554 RESID 22 (K): ----- -0.292 ----- ----- ----- 1.189 RESID 23 (G): ----- ----- ----- ----- ----- 2.000 RESID 24 (G): ----- ----- ----- ----- ----- 0.216 RESID 25 (P): ----- 0.347 ----- ----- ----- ----- RESID 26 (H): ----- -0.054 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.642 RESID 28 (V): ----- -0.888 ----- ----- ----- -0.484 RESID 29 (G): ----- ----- ----- ----- ----- 0.085 RESID 30 (P): ----- -0.380 ----- ----- ----- ----- RESID 31 (N): ----- 0.999 ----- ----- ----- 1.762 RESID 32 (L): ----- 0.042 ----- ----- ----- 1.375 RESID 33 (H): ----- -0.366 ----- ----- ----- -1.354 RESID 34 (G): ----- ----- ----- ----- ----- 0.341 RESID 35 (I): ----- -0.308 ----- ----- ----- -0.720 RESID 36 (F): ----- -0.079 ----- ----- ----- -0.772 RESID 37 (G): ----- ----- ----- ----- ----- 0.977 RESID 38 (R): ----- ----- ----- ----- ----- -0.322 RESID 39 (H): ----- 0.412 ----- ----- ----- -1.383 RESID 40 (S): ----- 0.221 ----- ----- ----- 0.951 RESID 41 (G): ----- ----- ----- ----- ----- 0.760 RESID 42 (Q): ----- -0.417 ----- ----- ----- 0.251 RESID 43 (A): ----- -0.623 ----- ----- ----- -0.323 RESID 44 (E): ----- -0.151 ----- ----- ----- -0.226 RESID 45 (G): ----- ----- ----- ----- ----- -1.294 RESID 46 (Y): ----- -0.871 ----- ----- ----- -1.071 RESID 47 (S): ----- -0.036 ----- ----- ----- ----- RESID 48 (Y): ----- -0.062 ----- ----- ----- -0.763 RESID 49 (T): ----- -0.132 ----- ----- ----- -0.789 RESID 50 (D): ----- 0.045 ----- ----- ----- -0.353 RESID 51 (A): ----- 0.028 ----- ----- ----- -0.119 RESID 52 (N): ----- 0.118 ----- ----- ----- 0.144 RESID 53 (I): ----- -0.097 ----- ----- ----- -0.903 RESID 54 (K): ----- 0.023 ----- ----- ----- 1.341 RESID 55 (K): ----- -0.256 ----- ----- ----- -0.092 RESID 56 (N): ----- -0.616 ----- ----- ----- -1.091 RESID 57 (V): ----- -0.006 ----- ----- ----- -0.428 RESID 58 (L): ----- 0.426 ----- ----- ----- 0.387 RESID 59 (W): ----- ----- ----- ----- ----- -0.200 RESID 60 (D): ----- -0.159 ----- ----- ----- 1.615 RESID 61 (E): ----- -0.708 ----- ----- ----- 0.970 RESID 62 (N): ----- 0.013 ----- ----- ----- -0.328 RESID 63 (N): ----- -0.051 ----- ----- ----- 1.083 RESID 64 (M): ----- 0.229 ----- ----- ----- 0.018 RESID 65 (S): ----- -0.534 ----- ----- ----- -0.174 RESID 66 (E): ----- -0.222 ----- ----- ----- -0.018 RESID 67 (Y): ----- 0.031 ----- ----- ----- 1.424 RESID 68 (L): ----- 0.083 ----- ----- ----- -0.000 RESID 69 (T): ----- -0.143 ----- ----- ----- -0.095 RESID 70 (N): ----- 0.200 ----- ----- ----- -0.819 RESID 71 (H): ----- 6.861 ----- ----- ----- 2.588 RESID 72 (A): ----- 1.729 ----- ----- ----- 2.228 RESID 73 (K): ----- 0.408 ----- ----- ----- -0.495 RESID 74 (Y): ----- -0.240 ----- ----- ----- 0.134 RESID 75 (I): ----- 0.487 ----- ----- ----- 1.605 RESID 76 (P): ----- 1.096 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.739 RESID 78 (T): ----- 1.642 ----- ----- ----- 1.364 RESID 79 (K): ----- ----- ----- ----- ----- -0.571 RESID 80 (M): ----- -0.034 ----- ----- ----- 0.410 RESID 81 (A): ----- 0.733 ----- ----- ----- -0.510 RESID 82 (F): ----- -0.234 ----- ----- ----- 0.773 RESID 85 (L): ----- -0.581 ----- ----- ----- -0.626 RESID 86 (K): ----- -0.090 ----- ----- ----- 0.270 RESID 87 (K): ----- -0.075 ----- ----- ----- 0.056 RESID 88 (E): ----- -0.703 ----- ----- ----- -0.753 RESID 89 (K): ----- -0.185 ----- ----- ----- 0.269 RESID 90 (D): ----- -0.397 ----- ----- ----- -1.474 RESID 91 (R): ----- -0.390 ----- ----- ----- -0.192 RESID 92 (N): ----- -0.756 ----- ----- ----- -0.157 RESID 93 (D): ----- -0.475 ----- ----- ----- 0.167 RESID 94 (L): ----- -0.405 ----- ----- ----- 0.057 RESID 95 (I): ----- -0.832 ----- ----- ----- 1.042 RESID 96 (T): ----- -0.249 ----- ----- ----- -0.243 RESID 97 (Y): ----- -0.332 ----- ----- ----- -0.251 RESID 98 (L): ----- -0.493 ----- ----- ----- 0.056 RESID 99 (K): ----- -0.061 ----- ----- ----- -0.063 RESID 100 (K): ----- 0.187 ----- ----- ----- -0.861 RESID 101 (A): ----- -0.146 ----- ----- ----- 0.802 RESID 102 (T): ----- ----- ----- ----- ----- -1.361 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.289 ppm Count: 105 Average Difference: 0.091 +/- 1.292 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: 96 Average Difference: -0.200 +/- 0.946 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.837 -0.559 RESID -3 (F): H 7.737 7.737 7.921 -0.184 RESID -2 (K): HA 3.792 3.792 4.456 -0.664 RESID -2 (K): H 6.597 6.597 8.717 -2.120 RESID 2 (S): HA 3.982 3.982 4.754 -0.772 RESID 2 (S): H 9.365 9.365 8.133 1.232 RESID 3 (A): HA 4.116 4.116 4.309 -0.193 RESID 3 (A): H 8.961 8.961 8.875 0.086 RESID 4 (K): HA 4.325 4.325 4.066 0.259 RESID 4 (K): H 8.198 8.198 8.434 -0.236 RESID 5 (K): HA 4.032 4.032 4.116 -0.084 RESID 5 (K): H 7.710 7.710 7.865 -0.155 RESID 6 (G): H 8.619 8.619 7.690 0.929 RESID 7 (A): HA 2.184 2.184 3.369 -1.185 RESID 7 (A): H 7.907 7.907 7.637 0.270 RESID 8 (T): HA 4.095 4.095 4.001 0.094 RESID 8 (T): H 7.159 7.159 7.289 -0.130 RESID 9 (L): HA 3.744 3.744 4.227 -0.483 RESID 9 (L): H 7.867 7.867 7.716 0.151 RESID 10 (F): HA 3.778 3.778 4.180 -0.402 RESID 10 (F): H 8.400 8.400 8.483 -0.083 RESID 11 (K): HA 4.240 4.240 4.160 0.080 RESID 11 (K): H 8.101 8.101 8.631 -0.530 RESID 12 (T): HA 4.240 4.240 4.438 -0.198 RESID 12 (T): H 7.740 7.740 7.681 0.059 RESID 13 (R): HA 4.557 4.557 4.425 0.132 RESID 13 (R): H 8.200 8.200 7.667 0.533 RESID 14 (C): HA 1.474 1.474 4.358 -2.884 RESID 14 (C): H 7.743 7.743 8.118 -0.375 RESID 15 (L): HA 6.244 6.244 4.236 2.008 RESID 15 (L): H 8.143 8.143 7.695 0.448 RESID 16 (Q): HA 4.832 4.832 4.042 0.790 RESID 16 (Q): H 9.961 9.961 7.785 2.176 RESID 17 (C): HA 5.661 5.661 4.640 1.021 RESID 17 (C): H 9.961 9.961 7.570 2.391 RESID 18 (H): HA 8.523 8.523 4.888 3.635 RESID 18 (H): H 10.592 10.592 8.460 2.132 RESID 19 (T): HA 6.076 6.076 4.558 1.518 RESID 19 (T): H 10.271 10.271 8.810 1.461 RESID 20 (V): HA 4.851 4.851 4.092 0.759 RESID 20 (V): H 9.167 9.167 8.142 1.025 RESID 21 (E): HA 4.468 4.468 4.231 0.237 RESID 21 (E): H 9.353 9.353 7.869 1.484 RESID 22 (K): HA 3.797 3.797 3.668 0.129 RESID 22 (K): H 9.566 9.566 8.449 1.117 RESID 23 (G): H 9.546 9.546 8.450 1.096 RESID 24 (G): H 8.353 8.353 7.467 0.886 RESID 25 (P): HA 4.557 4.557 4.148 0.409 RESID 26 (H): HA 4.856 4.856 4.395 0.461 RESID 27 (K): H 8.395 8.395 8.362 0.033 RESID 28 (V): HA 3.315 3.315 4.112 -0.797 RESID 28 (V): H 7.759 7.759 8.336 -0.577 RESID 29 (G): H 7.665 7.665 7.956 -0.291 RESID 30 (P): HA 3.934 3.934 4.389 -0.455 RESID 31 (N): HA 6.160 6.160 5.013 1.147 RESID 31 (N): H 9.976 9.976 8.529 1.447 RESID 32 (L): HA 4.760 4.760 4.657 0.103 RESID 32 (L): H 9.635 9.635 8.430 1.205 RESID 33 (H): HA 4.285 4.285 4.722 -0.437 RESID 33 (H): H 7.334 7.334 8.682 -1.348 RESID 34 (G): H 9.079 9.079 8.878 0.201 RESID 35 (I): HA 3.604 3.604 4.220 -0.616 RESID 35 (I): H 7.151 7.151 7.724 -0.573 RESID 36 (F): HA 4.144 4.144 4.162 -0.018 RESID 36 (F): H 7.787 7.787 8.708 -0.921 RESID 37 (G): H 8.679 8.679 7.918 0.761 RESID 38 (R): H 7.793 7.793 8.189 -0.396 RESID 39 (H): HA 5.100 5.100 4.736 0.364 RESID 39 (H): H 8.030 8.030 8.495 -0.465 RESID 40 (S): HA 4.374 4.374 4.151 0.223 RESID 40 (S): H 8.708 8.708 7.849 0.859 RESID 41 (G): H 8.616 8.616 8.103 0.513 RESID 42 (Q): HA 4.251 4.251 4.638 -0.387 RESID 42 (Q): H 7.900 7.900 7.748 0.152 RESID 43 (A): HA 4.136 4.136 4.760 -0.624 RESID 43 (A): H 8.191 8.191 8.504 -0.313 RESID 44 (E): HA 4.145 4.145 4.214 -0.069 RESID 44 (E): H 8.663 8.663 8.949 -0.286 RESID 45 (G): H 7.154 7.154 8.531 -1.377 RESID 46 (Y): HA 3.699 3.699 4.467 -0.768 RESID 46 (Y): H 6.933 6.933 7.912 -0.979 RESID 47 (S): HA 4.100 4.100 4.065 0.035 RESID 48 (Y): HA 4.111 4.111 4.149 -0.038 RESID 48 (Y): H 7.563 7.563 8.170 -0.607 RESID 49 (T): HA 4.265 4.265 4.361 -0.096 RESID 49 (T): H 7.989 7.989 8.164 -0.175 RESID 50 (D): HA 4.316 4.316 4.220 0.096 RESID 50 (D): H 8.714 8.714 9.086 -0.372 RESID 51 (A): HA 4.120 4.120 3.993 0.127 RESID 51 (A): H 8.127 8.127 8.452 -0.325 RESID 52 (N): HA 4.659 4.659 4.498 0.161 RESID 52 (N): H 8.407 8.407 8.297 0.110 RESID 53 (I): HA 3.697 3.697 3.821 -0.124 RESID 53 (I): H 7.643 7.643 8.552 -0.909 RESID 54 (K): HA 4.106 4.106 4.092 0.014 RESID 54 (K): H 8.948 8.948 8.055 0.893 RESID 55 (K): HA 4.036 4.036 4.317 -0.281 RESID 55 (K): H 7.419 7.419 7.695 -0.276 RESID 56 (N): HA 4.301 4.301 4.905 -0.604 RESID 56 (N): H 7.414 7.414 8.415 -1.001 RESID 57 (V): HA 3.968 3.968 4.164 -0.196 RESID 57 (V): H 7.776 7.776 8.263 -0.487 RESID 58 (L): HA 3.782 3.782 3.205 0.577 RESID 58 (L): H 8.402 8.402 8.094 0.308 RESID 59 (W): H 7.766 7.766 7.821 -0.055 RESID 60 (D): HA 4.772 4.772 4.882 -0.110 RESID 60 (D): H 9.950 9.950 8.375 1.575 RESID 61 (E): HA 3.300 3.300 3.999 -0.699 RESID 61 (E): H 10.010 10.010 8.984 1.026 RESID 62 (N): HA 4.567 4.567 4.449 0.118 RESID 62 (N): H 8.207 8.207 8.754 -0.547 RESID 63 (N): HA 4.463 4.463 4.466 -0.003 RESID 63 (N): H 9.442 9.442 8.120 1.322 RESID 64 (M): HA 4.330 4.330 3.841 0.489 RESID 64 (M): H 8.891 8.891 8.757 0.134 RESID 65 (S): HA 3.572 3.572 4.018 -0.446 RESID 65 (S): H 7.660 7.660 7.767 -0.107 RESID 66 (E): HA 3.910 3.910 4.074 -0.164 RESID 66 (E): H 7.657 7.657 7.545 0.112 RESID 67 (Y): HA 4.396 4.396 4.225 0.171 RESID 67 (Y): H 8.935 8.935 7.389 1.546 RESID 68 (L): HA 3.752 3.752 3.833 -0.081 RESID 68 (L): H 8.189 8.189 8.451 -0.262 RESID 69 (T): HA 3.851 3.851 3.958 -0.107 RESID 69 (T): H 7.421 7.421 7.562 -0.141 RESID 70 (N): HA 5.002 5.002 4.839 0.163 RESID 70 (N): H 6.632 6.632 7.821 -1.189 RESID 71 (H): HA 10.271 10.271 4.225 6.046 RESID 71 (H): H 11.262 11.262 8.617 2.645 RESID 72 (A): HA 6.225 6.225 4.555 1.670 RESID 72 (A): H 9.567 9.567 7.935 1.632 RESID 73 (K): HA 4.461 4.461 3.947 0.514 RESID 73 (K): H 8.017 8.017 8.422 -0.405 RESID 74 (Y): HA 4.213 4.213 4.339 -0.126 RESID 74 (Y): H 8.270 8.270 8.204 0.066 RESID 75 (I): HA 4.755 4.755 4.575 0.180 RESID 75 (I): H 9.605 9.605 7.689 1.916 RESID 76 (P): HA 5.515 5.515 4.448 1.067 RESID 77 (G): H 9.364 9.364 8.681 0.683 RESID 78 (T): HA 5.970 5.970 4.557 1.413 RESID 78 (T): H 8.938 8.938 7.662 1.276 RESID 79 (K): H 8.058 8.058 8.604 -0.546 RESID 80 (M): HA 4.582 4.582 4.697 -0.115 RESID 80 (M): H 8.681 8.681 8.192 0.489 RESID 81 (A): HA 5.162 5.162 4.410 0.752 RESID 81 (A): H 8.014 8.014 8.616 -0.602 RESID 82 (F): HA 4.424 4.424 4.716 -0.292 RESID 82 (F): H 8.708 8.708 7.991 0.717 RESID 85 (L): HA 3.992 3.992 4.478 -0.486 RESID 85 (L): H 8.409 8.409 8.979 -0.570 RESID 86 (K): HA 3.970 3.970 4.075 -0.105 RESID 86 (K): H 8.165 8.165 7.836 0.329 RESID 87 (K): HA 4.325 4.325 4.380 -0.055 RESID 87 (K): H 8.256 8.256 8.161 0.095 RESID 88 (E): HA 3.335 3.335 3.945 -0.610 RESID 88 (E): H 8.436 8.436 9.108 -0.672 RESID 89 (K): HA 3.840 3.840 4.044 -0.204 RESID 89 (K): H 8.711 8.711 8.353 0.358 RESID 90 (D): HA 4.062 4.062 4.385 -0.323 RESID 90 (D): H 6.317 6.317 7.756 -1.439 RESID 91 (R): HA 3.416 3.416 3.902 -0.486 RESID 91 (R): H 7.422 7.422 7.598 -0.176 RESID 92 (N): HA 3.838 3.838 4.589 -0.751 RESID 92 (N): H 8.486 8.486 8.549 -0.063 RESID 93 (D): HA 4.019 4.019 4.504 -0.485 RESID 93 (D): H 8.620 8.620 8.413 0.207 RESID 94 (L): HA 3.636 3.636 4.001 -0.365 RESID 94 (L): H 8.189 8.189 8.306 -0.117 RESID 95 (I): HA 2.826 2.826 3.595 -0.769 RESID 95 (I): H 8.672 8.672 7.817 0.855 RESID 96 (T): HA 3.825 3.825 3.977 -0.152 RESID 96 (T): H 7.928 7.928 7.996 -0.068 RESID 97 (Y): HA 3.981 3.981 4.236 -0.255 RESID 97 (Y): H 7.499 7.499 7.801 -0.302 RESID 98 (L): HA 2.939 2.939 3.510 -0.571 RESID 98 (L): H 8.853 8.853 8.979 -0.126 RESID 99 (K): HA 3.286 3.286 3.226 0.060 RESID 99 (K): H 8.294 8.294 8.317 -0.023 RESID 100 (K): HA 4.117 4.117 4.082 0.035 RESID 100 (K): H 6.365 6.365 7.235 -0.870 RESID 101 (A): HA 3.883 3.883 3.933 -0.050 RESID 101 (A): H 8.188 8.188 7.604 0.584 RESID 102 (T): H 6.404 6.404 7.964 -1.560 N HA C CA CB H RESID -2 (K): ----- -0.664 ----- ----- ----- -2.120 RESID 2 (S): ----- -0.772 ----- ----- ----- 1.232 RESID 3 (A): ----- -0.193 ----- ----- ----- 0.086 RESID 4 (K): ----- 0.259 ----- ----- ----- -0.236 RESID 5 (K): ----- -0.084 ----- ----- ----- -0.155 RESID 6 (G): ----- ----- ----- ----- ----- 0.929 RESID 7 (A): ----- -1.185 ----- ----- ----- 0.270 RESID 8 (T): ----- 0.094 ----- ----- ----- -0.130 RESID 9 (L): ----- -0.483 ----- ----- ----- 0.151 RESID 10 (F): ----- -0.402 ----- ----- ----- -0.083 RESID 11 (K): ----- 0.080 ----- ----- ----- -0.530 RESID 12 (T): ----- -0.198 ----- ----- ----- 0.059 RESID 13 (R): ----- 0.132 ----- ----- ----- 0.533 RESID 14 (C): ----- -2.884 ----- ----- ----- -0.375 RESID 15 (L): ----- 2.008 ----- ----- ----- 0.448 RESID 16 (Q): ----- 0.790 ----- ----- ----- 2.176 RESID 17 (C): ----- 1.021 ----- ----- ----- 2.391 RESID 18 (H): ----- 3.635 ----- ----- ----- 2.132 RESID 19 (T): ----- 1.518 ----- ----- ----- 1.461 RESID 20 (V): ----- 0.759 ----- ----- ----- 1.025 RESID 21 (E): ----- 0.237 ----- ----- ----- 1.484 RESID 22 (K): ----- 0.129 ----- ----- ----- 1.117 RESID 23 (G): ----- ----- ----- ----- ----- 1.096 RESID 24 (G): ----- ----- ----- ----- ----- 0.886 RESID 25 (P): ----- 0.409 ----- ----- ----- ----- RESID 26 (H): ----- 0.461 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.033 RESID 28 (V): ----- -0.797 ----- ----- ----- -0.577 RESID 29 (G): ----- ----- ----- ----- ----- -0.291 RESID 30 (P): ----- -0.455 ----- ----- ----- ----- RESID 31 (N): ----- 1.147 ----- ----- ----- 1.447 RESID 32 (L): ----- 0.103 ----- ----- ----- 1.205 RESID 33 (H): ----- -0.437 ----- ----- ----- -1.348 RESID 34 (G): ----- ----- ----- ----- ----- 0.201 RESID 35 (I): ----- -0.616 ----- ----- ----- -0.573 RESID 36 (F): ----- -0.018 ----- ----- ----- -0.921 RESID 37 (G): ----- ----- ----- ----- ----- 0.761 RESID 38 (R): ----- ----- ----- ----- ----- -0.396 RESID 39 (H): ----- 0.364 ----- ----- ----- -0.465 RESID 40 (S): ----- 0.223 ----- ----- ----- 0.859 RESID 41 (G): ----- ----- ----- ----- ----- 0.513 RESID 42 (Q): ----- -0.387 ----- ----- ----- 0.152 RESID 43 (A): ----- -0.624 ----- ----- ----- -0.313 RESID 44 (E): ----- -0.069 ----- ----- ----- -0.286 RESID 45 (G): ----- ----- ----- ----- ----- -1.377 RESID 46 (Y): ----- -0.768 ----- ----- ----- -0.979 RESID 47 (S): ----- 0.035 ----- ----- ----- ----- RESID 48 (Y): ----- -0.038 ----- ----- ----- -0.607 RESID 49 (T): ----- -0.096 ----- ----- ----- -0.175 RESID 50 (D): ----- 0.096 ----- ----- ----- -0.372 RESID 51 (A): ----- 0.127 ----- ----- ----- -0.325 RESID 52 (N): ----- 0.161 ----- ----- ----- 0.110 RESID 53 (I): ----- -0.124 ----- ----- ----- -0.909 RESID 54 (K): ----- 0.014 ----- ----- ----- 0.893 RESID 55 (K): ----- -0.281 ----- ----- ----- -0.276 RESID 56 (N): ----- -0.604 ----- ----- ----- -1.001 RESID 57 (V): ----- -0.196 ----- ----- ----- -0.487 RESID 58 (L): ----- 0.577 ----- ----- ----- 0.308 RESID 59 (W): ----- ----- ----- ----- ----- -0.055 RESID 60 (D): ----- -0.110 ----- ----- ----- 1.575 RESID 61 (E): ----- -0.699 ----- ----- ----- 1.026 RESID 62 (N): ----- 0.118 ----- ----- ----- -0.547 RESID 63 (N): ----- -0.003 ----- ----- ----- 1.322 RESID 64 (M): ----- 0.489 ----- ----- ----- 0.134 RESID 65 (S): ----- -0.446 ----- ----- ----- -0.107 RESID 66 (E): ----- -0.164 ----- ----- ----- 0.112 RESID 67 (Y): ----- 0.171 ----- ----- ----- 1.546 RESID 68 (L): ----- -0.081 ----- ----- ----- -0.262 RESID 69 (T): ----- -0.107 ----- ----- ----- -0.141 RESID 70 (N): ----- 0.163 ----- ----- ----- -1.189 RESID 71 (H): ----- 6.046 ----- ----- ----- 2.645 RESID 72 (A): ----- 1.670 ----- ----- ----- 1.632 RESID 73 (K): ----- 0.514 ----- ----- ----- -0.405 RESID 74 (Y): ----- -0.126 ----- ----- ----- 0.066 RESID 75 (I): ----- 0.180 ----- ----- ----- 1.916 RESID 76 (P): ----- 1.067 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.683 RESID 78 (T): ----- 1.413 ----- ----- ----- 1.276 RESID 79 (K): ----- ----- ----- ----- ----- -0.546 RESID 80 (M): ----- -0.115 ----- ----- ----- 0.489 RESID 81 (A): ----- 0.752 ----- ----- ----- -0.602 RESID 82 (F): ----- -0.292 ----- ----- ----- 0.717 RESID 85 (L): ----- -0.486 ----- ----- ----- -0.570 RESID 86 (K): ----- -0.105 ----- ----- ----- 0.329 RESID 87 (K): ----- -0.055 ----- ----- ----- 0.095 RESID 88 (E): ----- -0.610 ----- ----- ----- -0.672 RESID 89 (K): ----- -0.204 ----- ----- ----- 0.358 RESID 90 (D): ----- -0.323 ----- ----- ----- -1.439 RESID 91 (R): ----- -0.486 ----- ----- ----- -0.176 RESID 92 (N): ----- -0.751 ----- ----- ----- -0.063 RESID 93 (D): ----- -0.485 ----- ----- ----- 0.207 RESID 94 (L): ----- -0.365 ----- ----- ----- -0.117 RESID 95 (I): ----- -0.769 ----- ----- ----- 0.855 RESID 96 (T): ----- -0.152 ----- ----- ----- -0.068 RESID 97 (Y): ----- -0.255 ----- ----- ----- -0.302 RESID 98 (L): ----- -0.571 ----- ----- ----- -0.126 RESID 99 (K): ----- 0.060 ----- ----- ----- -0.023 RESID 100 (K): ----- 0.035 ----- ----- ----- -0.870 RESID 101 (A): ----- -0.050 ----- ----- ----- 0.584 RESID 102 (T): ----- ----- ----- ----- ----- -1.560 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.265 ppm Count: 105 Average Difference: 0.065 +/- 1.269 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: 96 Average Difference: -0.169 +/- 0.910 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.749 -0.471 RESID -3 (F): H 7.737 7.737 7.198 0.539 RESID -2 (K): HA 3.792 3.792 4.416 -0.624 RESID -2 (K): H 6.597 6.597 8.689 -2.092 RESID 2 (S): HA 3.982 3.982 4.833 -0.851 RESID 2 (S): H 9.365 9.365 8.433 0.932 RESID 3 (A): HA 4.116 4.116 4.385 -0.269 RESID 3 (A): H 8.961 8.961 8.832 0.129 RESID 4 (K): HA 4.325 4.325 3.973 0.352 RESID 4 (K): H 8.198 8.198 8.554 -0.356 RESID 5 (K): HA 4.032 4.032 4.114 -0.082 RESID 5 (K): H 7.710 7.710 7.586 0.124 RESID 6 (G): H 8.619 8.619 7.643 0.976 RESID 7 (A): HA 2.184 2.184 3.701 -1.517 RESID 7 (A): H 7.907 7.907 7.894 0.013 RESID 8 (T): HA 4.095 4.095 4.036 0.059 RESID 8 (T): H 7.159 7.159 7.407 -0.248 RESID 9 (L): HA 3.744 3.744 4.203 -0.459 RESID 9 (L): H 7.867 7.867 7.722 0.145 RESID 10 (F): HA 3.778 3.778 4.092 -0.314 RESID 10 (F): H 8.400 8.400 8.613 -0.213 RESID 11 (K): HA 4.240 4.240 4.172 0.068 RESID 11 (K): H 8.101 8.101 8.472 -0.371 RESID 12 (T): HA 4.240 4.240 4.221 0.019 RESID 12 (T): H 7.740 7.740 7.722 0.018 RESID 13 (R): HA 4.557 4.557 4.805 -0.248 RESID 13 (R): H 8.200 8.200 7.427 0.773 RESID 14 (C): HA 1.474 1.474 4.101 -2.627 RESID 14 (C): H 7.743 7.743 8.303 -0.560 RESID 15 (L): HA 6.244 6.244 4.377 1.867 RESID 15 (L): H 8.143 8.143 7.644 0.499 RESID 16 (Q): HA 4.832 4.832 4.010 0.822 RESID 16 (Q): H 9.961 9.961 7.550 2.411 RESID 17 (C): HA 5.661 5.661 4.617 1.044 RESID 17 (C): H 9.961 9.961 7.520 2.441 RESID 18 (H): HA 8.523 8.523 5.209 3.314 RESID 18 (H): H 10.592 10.592 8.606 1.986 RESID 19 (T): HA 6.076 6.076 4.892 1.184 RESID 19 (T): H 10.271 10.271 8.324 1.947 RESID 20 (V): HA 4.851 4.851 4.781 0.070 RESID 20 (V): H 9.167 9.167 8.136 1.031 RESID 21 (E): HA 4.468 4.468 3.750 0.718 RESID 21 (E): H 9.353 9.353 8.431 0.922 RESID 22 (K): HA 3.797 3.797 4.235 -0.438 RESID 22 (K): H 9.566 9.566 8.178 1.388 RESID 23 (G): H 9.546 9.546 8.842 0.704 RESID 24 (G): H 8.353 8.353 8.100 0.253 RESID 25 (P): HA 4.557 4.557 4.264 0.293 RESID 26 (H): HA 4.856 4.856 4.736 0.120 RESID 27 (K): H 8.395 8.395 8.082 0.313 RESID 28 (V): HA 3.315 3.315 4.145 -0.830 RESID 28 (V): H 7.759 7.759 7.705 0.054 RESID 29 (G): H 7.665 7.665 8.131 -0.466 RESID 30 (P): HA 3.934 3.934 4.299 -0.365 RESID 31 (N): HA 6.160 6.160 5.130 1.030 RESID 31 (N): H 9.976 9.976 8.929 1.047 RESID 32 (L): HA 4.760 4.760 4.727 0.033 RESID 32 (L): H 9.635 9.635 8.771 0.864 RESID 33 (H): HA 4.285 4.285 4.766 -0.481 RESID 33 (H): H 7.334 7.334 8.627 -1.293 RESID 34 (G): H 9.079 9.079 9.082 -0.003 RESID 35 (I): HA 3.604 3.604 3.989 -0.385 RESID 35 (I): H 7.151 7.151 7.816 -0.665 RESID 36 (F): HA 4.144 4.144 4.206 -0.062 RESID 36 (F): H 7.787 7.787 8.684 -0.897 RESID 37 (G): H 8.679 8.679 7.591 1.088 RESID 38 (R): H 7.793 7.793 8.172 -0.379 RESID 39 (H): HA 5.100 5.100 4.646 0.454 RESID 39 (H): H 8.030 8.030 8.905 -0.875 RESID 40 (S): HA 4.374 4.374 4.227 0.147 RESID 40 (S): H 8.708 8.708 7.785 0.923 RESID 41 (G): H 8.616 8.616 8.464 0.152 RESID 42 (Q): HA 4.251 4.251 4.639 -0.388 RESID 42 (Q): H 7.900 7.900 7.596 0.304 RESID 43 (A): HA 4.136 4.136 4.815 -0.679 RESID 43 (A): H 8.191 8.191 8.572 -0.381 RESID 44 (E): HA 4.145 4.145 4.243 -0.098 RESID 44 (E): H 8.663 8.663 8.660 0.003 RESID 45 (G): H 7.154 7.154 8.537 -1.383 RESID 46 (Y): HA 3.699 3.699 4.558 -0.859 RESID 46 (Y): H 6.933 6.933 8.006 -1.073 RESID 47 (S): HA 4.100 4.100 4.140 -0.040 RESID 48 (Y): HA 4.111 4.111 4.072 0.039 RESID 48 (Y): H 7.563 7.563 8.217 -0.654 RESID 49 (T): HA 4.265 4.265 4.316 -0.051 RESID 49 (T): H 7.989 7.989 8.102 -0.113 RESID 50 (D): HA 4.316 4.316 4.216 0.100 RESID 50 (D): H 8.714 8.714 8.998 -0.284 RESID 51 (A): HA 4.120 4.120 3.969 0.151 RESID 51 (A): H 8.127 8.127 8.393 -0.266 RESID 52 (N): HA 4.659 4.659 4.487 0.172 RESID 52 (N): H 8.407 8.407 8.247 0.160 RESID 53 (I): HA 3.697 3.697 3.833 -0.136 RESID 53 (I): H 7.643 7.643 8.393 -0.750 RESID 54 (K): HA 4.106 4.106 4.055 0.051 RESID 54 (K): H 8.948 8.948 8.012 0.936 RESID 55 (K): HA 4.036 4.036 4.352 -0.316 RESID 55 (K): H 7.419 7.419 7.480 -0.061 RESID 56 (N): HA 4.301 4.301 4.967 -0.666 RESID 56 (N): H 7.414 7.414 8.461 -1.047 RESID 57 (V): HA 3.968 3.968 3.966 0.002 RESID 57 (V): H 7.776 7.776 8.149 -0.373 RESID 58 (L): HA 3.782 3.782 3.414 0.368 RESID 58 (L): H 8.402 8.402 7.984 0.418 RESID 59 (W): H 7.766 7.766 7.744 0.022 RESID 60 (D): HA 4.772 4.772 4.938 -0.166 RESID 60 (D): H 9.950 9.950 8.308 1.642 RESID 61 (E): HA 3.300 3.300 4.014 -0.714 RESID 61 (E): H 10.010 10.010 9.115 0.895 RESID 62 (N): HA 4.567 4.567 4.583 -0.016 RESID 62 (N): H 8.207 8.207 8.781 -0.574 RESID 63 (N): HA 4.463 4.463 4.695 -0.232 RESID 63 (N): H 9.442 9.442 8.405 1.037 RESID 64 (M): HA 4.330 4.330 4.034 0.296 RESID 64 (M): H 8.891 8.891 8.883 0.008 RESID 65 (S): HA 3.572 3.572 4.045 -0.473 RESID 65 (S): H 7.660 7.660 7.747 -0.087 RESID 66 (E): HA 3.910 3.910 4.103 -0.193 RESID 66 (E): H 7.657 7.657 7.728 -0.071 RESID 67 (Y): HA 4.396 4.396 4.235 0.161 RESID 67 (Y): H 8.935 8.935 7.673 1.262 RESID 68 (L): HA 3.752 3.752 3.796 -0.044 RESID 68 (L): H 8.189 8.189 8.501 -0.312 RESID 69 (T): HA 3.851 3.851 3.894 -0.043 RESID 69 (T): H 7.421 7.421 7.454 -0.033 RESID 70 (N): HA 5.002 5.002 4.876 0.126 RESID 70 (N): H 6.632 6.632 7.759 -1.127 RESID 71 (H): HA 10.271 10.271 4.140 6.131 RESID 71 (H): H 11.262 11.262 8.465 2.797 RESID 72 (A): HA 6.225 6.225 4.584 1.641 RESID 72 (A): H 9.567 9.567 7.941 1.626 RESID 73 (K): HA 4.461 4.461 3.944 0.517 RESID 73 (K): H 8.017 8.017 8.285 -0.268 RESID 74 (Y): HA 4.213 4.213 4.338 -0.125 RESID 74 (Y): H 8.270 8.270 8.055 0.215 RESID 75 (I): HA 4.755 4.755 4.672 0.083 RESID 75 (I): H 9.605 9.605 7.868 1.737 RESID 76 (P): HA 5.515 5.515 4.523 0.992 RESID 77 (G): H 9.364 9.364 8.695 0.669 RESID 78 (T): HA 5.970 5.970 4.566 1.404 RESID 78 (T): H 8.938 8.938 7.624 1.314 RESID 79 (K): H 8.058 8.058 8.558 -0.500 RESID 80 (M): HA 4.582 4.582 4.665 -0.083 RESID 80 (M): H 8.681 8.681 8.302 0.379 RESID 81 (A): HA 5.162 5.162 4.378 0.784 RESID 81 (A): H 8.014 8.014 8.595 -0.581 RESID 82 (F): HA 4.424 4.424 4.759 -0.335 RESID 82 (F): H 8.708 8.708 7.945 0.763 RESID 85 (L): HA 3.992 3.992 4.345 -0.353 RESID 85 (L): H 8.409 8.409 8.842 -0.433 RESID 86 (K): HA 3.970 3.970 4.049 -0.079 RESID 86 (K): H 8.165 8.165 8.034 0.131 RESID 87 (K): HA 4.325 4.325 4.424 -0.099 RESID 87 (K): H 8.256 8.256 8.133 0.123 RESID 88 (E): HA 3.335 3.335 3.984 -0.649 RESID 88 (E): H 8.436 8.436 9.112 -0.676 RESID 89 (K): HA 3.840 3.840 4.033 -0.193 RESID 89 (K): H 8.711 8.711 8.340 0.371 RESID 90 (D): HA 4.062 4.062 4.475 -0.413 RESID 90 (D): H 6.317 6.317 7.788 -1.471 RESID 91 (R): HA 3.416 3.416 3.960 -0.544 RESID 91 (R): H 7.422 7.422 7.572 -0.150 RESID 92 (N): HA 3.838 3.838 4.630 -0.792 RESID 92 (N): H 8.486 8.486 8.492 -0.006 RESID 93 (D): HA 4.019 4.019 4.492 -0.473 RESID 93 (D): H 8.620 8.620 8.468 0.152 RESID 94 (L): HA 3.636 3.636 4.138 -0.502 RESID 94 (L): H 8.189 8.189 8.338 -0.149 RESID 95 (I): HA 2.826 2.826 3.693 -0.867 RESID 95 (I): H 8.672 8.672 8.181 0.491 RESID 96 (T): HA 3.825 3.825 4.027 -0.202 RESID 96 (T): H 7.928 7.928 8.398 -0.470 RESID 97 (Y): HA 3.981 3.981 4.220 -0.239 RESID 97 (Y): H 7.499 7.499 7.705 -0.206 RESID 98 (L): HA 2.939 2.939 3.604 -0.665 RESID 98 (L): H 8.853 8.853 7.869 0.984 RESID 99 (K): HA 3.286 3.286 3.355 -0.069 RESID 99 (K): H 8.294 8.294 8.584 -0.290 RESID 100 (K): HA 4.117 4.117 3.947 0.170 RESID 100 (K): H 6.365 6.365 7.594 -1.229 RESID 101 (A): HA 3.883 3.883 3.906 -0.023 RESID 101 (A): H 8.188 8.188 7.708 0.480 RESID 102 (T): H 6.404 6.404 7.828 -1.424 N HA C CA CB H RESID -2 (K): ----- -0.624 ----- ----- ----- -2.092 RESID 2 (S): ----- -0.851 ----- ----- ----- 0.932 RESID 3 (A): ----- -0.269 ----- ----- ----- 0.129 RESID 4 (K): ----- 0.352 ----- ----- ----- -0.356 RESID 5 (K): ----- -0.082 ----- ----- ----- 0.124 RESID 6 (G): ----- ----- ----- ----- ----- 0.976 RESID 7 (A): ----- -1.517 ----- ----- ----- 0.013 RESID 8 (T): ----- 0.059 ----- ----- ----- -0.248 RESID 9 (L): ----- -0.459 ----- ----- ----- 0.145 RESID 10 (F): ----- -0.314 ----- ----- ----- -0.213 RESID 11 (K): ----- 0.068 ----- ----- ----- -0.371 RESID 12 (T): ----- 0.019 ----- ----- ----- 0.018 RESID 13 (R): ----- -0.248 ----- ----- ----- 0.773 RESID 14 (C): ----- -2.627 ----- ----- ----- -0.560 RESID 15 (L): ----- 1.867 ----- ----- ----- 0.499 RESID 16 (Q): ----- 0.822 ----- ----- ----- 2.411 RESID 17 (C): ----- 1.044 ----- ----- ----- 2.441 RESID 18 (H): ----- 3.314 ----- ----- ----- 1.986 RESID 19 (T): ----- 1.184 ----- ----- ----- 1.947 RESID 20 (V): ----- 0.070 ----- ----- ----- 1.031 RESID 21 (E): ----- 0.718 ----- ----- ----- 0.922 RESID 22 (K): ----- -0.438 ----- ----- ----- 1.388 RESID 23 (G): ----- ----- ----- ----- ----- 0.704 RESID 24 (G): ----- ----- ----- ----- ----- 0.253 RESID 25 (P): ----- 0.293 ----- ----- ----- ----- RESID 26 (H): ----- 0.120 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.313 RESID 28 (V): ----- -0.830 ----- ----- ----- 0.054 RESID 29 (G): ----- ----- ----- ----- ----- -0.466 RESID 30 (P): ----- -0.365 ----- ----- ----- ----- RESID 31 (N): ----- 1.030 ----- ----- ----- 1.047 RESID 32 (L): ----- 0.033 ----- ----- ----- 0.864 RESID 33 (H): ----- -0.481 ----- ----- ----- -1.293 RESID 34 (G): ----- ----- ----- ----- ----- -0.003 RESID 35 (I): ----- -0.385 ----- ----- ----- -0.665 RESID 36 (F): ----- -0.062 ----- ----- ----- -0.897 RESID 37 (G): ----- ----- ----- ----- ----- 1.088 RESID 38 (R): ----- ----- ----- ----- ----- -0.379 RESID 39 (H): ----- 0.454 ----- ----- ----- -0.875 RESID 40 (S): ----- 0.147 ----- ----- ----- 0.923 RESID 41 (G): ----- ----- ----- ----- ----- 0.152 RESID 42 (Q): ----- -0.388 ----- ----- ----- 0.304 RESID 43 (A): ----- -0.679 ----- ----- ----- -0.381 RESID 44 (E): ----- -0.098 ----- ----- ----- 0.003 RESID 45 (G): ----- ----- ----- ----- ----- -1.383 RESID 46 (Y): ----- -0.859 ----- ----- ----- -1.073 RESID 47 (S): ----- -0.040 ----- ----- ----- ----- RESID 48 (Y): ----- 0.039 ----- ----- ----- -0.654 RESID 49 (T): ----- -0.051 ----- ----- ----- -0.113 RESID 50 (D): ----- 0.100 ----- ----- ----- -0.284 RESID 51 (A): ----- 0.151 ----- ----- ----- -0.266 RESID 52 (N): ----- 0.172 ----- ----- ----- 0.160 RESID 53 (I): ----- -0.136 ----- ----- ----- -0.750 RESID 54 (K): ----- 0.051 ----- ----- ----- 0.936 RESID 55 (K): ----- -0.316 ----- ----- ----- -0.061 RESID 56 (N): ----- -0.666 ----- ----- ----- -1.047 RESID 57 (V): ----- 0.002 ----- ----- ----- -0.373 RESID 58 (L): ----- 0.368 ----- ----- ----- 0.418 RESID 59 (W): ----- ----- ----- ----- ----- 0.022 RESID 60 (D): ----- -0.166 ----- ----- ----- 1.642 RESID 61 (E): ----- -0.714 ----- ----- ----- 0.895 RESID 62 (N): ----- -0.016 ----- ----- ----- -0.574 RESID 63 (N): ----- -0.232 ----- ----- ----- 1.037 RESID 64 (M): ----- 0.296 ----- ----- ----- 0.008 RESID 65 (S): ----- -0.473 ----- ----- ----- -0.087 RESID 66 (E): ----- -0.193 ----- ----- ----- -0.071 RESID 67 (Y): ----- 0.161 ----- ----- ----- 1.262 RESID 68 (L): ----- -0.044 ----- ----- ----- -0.312 RESID 69 (T): ----- -0.043 ----- ----- ----- -0.033 RESID 70 (N): ----- 0.126 ----- ----- ----- -1.127 RESID 71 (H): ----- 6.131 ----- ----- ----- 2.797 RESID 72 (A): ----- 1.641 ----- ----- ----- 1.626 RESID 73 (K): ----- 0.517 ----- ----- ----- -0.268 RESID 74 (Y): ----- -0.125 ----- ----- ----- 0.215 RESID 75 (I): ----- 0.083 ----- ----- ----- 1.737 RESID 76 (P): ----- 0.992 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.669 RESID 78 (T): ----- 1.404 ----- ----- ----- 1.314 RESID 79 (K): ----- ----- ----- ----- ----- -0.500 RESID 80 (M): ----- -0.083 ----- ----- ----- 0.379 RESID 81 (A): ----- 0.784 ----- ----- ----- -0.581 RESID 82 (F): ----- -0.335 ----- ----- ----- 0.763 RESID 85 (L): ----- -0.353 ----- ----- ----- -0.433 RESID 86 (K): ----- -0.079 ----- ----- ----- 0.131 RESID 87 (K): ----- -0.099 ----- ----- ----- 0.123 RESID 88 (E): ----- -0.649 ----- ----- ----- -0.676 RESID 89 (K): ----- -0.193 ----- ----- ----- 0.371 RESID 90 (D): ----- -0.413 ----- ----- ----- -1.471 RESID 91 (R): ----- -0.544 ----- ----- ----- -0.150 RESID 92 (N): ----- -0.792 ----- ----- ----- -0.006 RESID 93 (D): ----- -0.473 ----- ----- ----- 0.152 RESID 94 (L): ----- -0.502 ----- ----- ----- -0.149 RESID 95 (I): ----- -0.867 ----- ----- ----- 0.491 RESID 96 (T): ----- -0.202 ----- ----- ----- -0.470 RESID 97 (Y): ----- -0.239 ----- ----- ----- -0.206 RESID 98 (L): ----- -0.665 ----- ----- ----- 0.984 RESID 99 (K): ----- -0.069 ----- ----- ----- -0.290 RESID 100 (K): ----- 0.170 ----- ----- ----- -1.229 RESID 101 (A): ----- -0.023 ----- ----- ----- 0.480 RESID 102 (T): ----- ----- ----- ----- ----- -1.424 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.221 ppm Count: 105 Average Difference: 0.093 +/- 1.223 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: 0.914 ppm Count: 96 Average Difference: -0.164 +/- 0.904 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.832 -0.554 RESID -3 (F): H 7.737 7.737 7.934 -0.197 RESID -2 (K): HA 3.792 3.792 4.467 -0.675 RESID -2 (K): H 6.597 6.597 8.756 -2.159 RESID 2 (S): HA 3.982 3.982 4.846 -0.864 RESID 2 (S): H 9.365 9.365 8.329 1.036 RESID 3 (A): HA 4.116 4.116 4.199 -0.083 RESID 3 (A): H 8.961 8.961 8.998 -0.037 RESID 4 (K): HA 4.325 4.325 3.972 0.353 RESID 4 (K): H 8.198 8.198 8.621 -0.423 RESID 5 (K): HA 4.032 4.032 4.148 -0.116 RESID 5 (K): H 7.710 7.710 7.538 0.172 RESID 6 (G): H 8.619 8.619 7.729 0.890 RESID 7 (A): HA 2.184 2.184 3.248 -1.064 RESID 7 (A): H 7.907 7.907 8.503 -0.596 RESID 8 (T): HA 4.095 4.095 4.026 0.069 RESID 8 (T): H 7.159 7.159 7.531 -0.372 RESID 9 (L): HA 3.744 3.744 4.125 -0.381 RESID 9 (L): H 7.867 7.867 7.937 -0.070 RESID 10 (F): HA 3.778 3.778 4.198 -0.420 RESID 10 (F): H 8.400 8.400 7.887 0.513 RESID 11 (K): HA 4.240 4.240 4.167 0.073 RESID 11 (K): H 8.101 8.101 7.616 0.485 RESID 12 (T): HA 4.240 4.240 4.388 -0.148 RESID 12 (T): H 7.740 7.740 8.244 -0.504 RESID 13 (R): HA 4.557 4.557 4.554 0.003 RESID 13 (R): H 8.200 8.200 7.511 0.689 RESID 14 (C): HA 1.474 1.474 4.286 -2.812 RESID 14 (C): H 7.743 7.743 7.991 -0.248 RESID 15 (L): HA 6.244 6.244 4.284 1.960 RESID 15 (L): H 8.143 8.143 8.180 -0.037 RESID 16 (Q): HA 4.832 4.832 4.015 0.817 RESID 16 (Q): H 9.961 9.961 7.809 2.152 RESID 17 (C): HA 5.661 5.661 4.669 0.992 RESID 17 (C): H 9.961 9.961 7.547 2.414 RESID 18 (H): HA 8.523 8.523 4.959 3.564 RESID 18 (H): H 10.592 10.592 8.665 1.927 RESID 19 (T): HA 6.076 6.076 4.743 1.333 RESID 19 (T): H 10.271 10.271 8.645 1.626 RESID 20 (V): HA 4.851 4.851 4.303 0.548 RESID 20 (V): H 9.167 9.167 8.425 0.742 RESID 21 (E): HA 4.468 4.468 4.055 0.413 RESID 21 (E): H 9.353 9.353 7.890 1.463 RESID 22 (K): HA 3.797 3.797 4.186 -0.389 RESID 22 (K): H 9.566 9.566 8.132 1.434 RESID 23 (G): H 9.546 9.546 7.514 2.032 RESID 24 (G): H 8.353 8.353 7.774 0.579 RESID 25 (P): HA 4.557 4.557 4.122 0.435 RESID 26 (H): HA 4.856 4.856 4.431 0.425 RESID 27 (K): H 8.395 8.395 8.445 -0.050 RESID 28 (V): HA 3.315 3.315 4.090 -0.775 RESID 28 (V): H 7.759 7.759 8.082 -0.323 RESID 29 (G): H 7.665 7.665 7.662 0.003 RESID 30 (P): HA 3.934 3.934 4.426 -0.492 RESID 31 (N): HA 6.160 6.160 5.321 0.839 RESID 31 (N): H 9.976 9.976 8.981 0.995 RESID 32 (L): HA 4.760 4.760 4.831 -0.071 RESID 32 (L): H 9.635 9.635 8.028 1.607 RESID 33 (H): HA 4.285 4.285 4.673 -0.388 RESID 33 (H): H 7.334 7.334 8.716 -1.382 RESID 34 (G): H 9.079 9.079 8.707 0.372 RESID 35 (I): HA 3.604 3.604 3.888 -0.284 RESID 35 (I): H 7.151 7.151 7.792 -0.641 RESID 36 (F): HA 4.144 4.144 4.096 0.048 RESID 36 (F): H 7.787 7.787 8.203 -0.416 RESID 37 (G): H 8.679 8.679 8.249 0.430 RESID 38 (R): H 7.793 7.793 7.927 -0.134 RESID 39 (H): HA 5.100 5.100 4.665 0.435 RESID 39 (H): H 8.030 8.030 8.524 -0.494 RESID 40 (S): HA 4.374 4.374 4.388 -0.014 RESID 40 (S): H 8.708 8.708 7.733 0.975 RESID 41 (G): H 8.616 8.616 8.000 0.616 RESID 42 (Q): HA 4.251 4.251 4.647 -0.396 RESID 42 (Q): H 7.900 7.900 7.481 0.419 RESID 43 (A): HA 4.136 4.136 4.793 -0.657 RESID 43 (A): H 8.191 8.191 8.474 -0.283 RESID 44 (E): HA 4.145 4.145 4.319 -0.174 RESID 44 (E): H 8.663 8.663 8.972 -0.309 RESID 45 (G): H 7.154 7.154 8.132 -0.978 RESID 46 (Y): HA 3.699 3.699 4.467 -0.768 RESID 46 (Y): H 6.933 6.933 7.849 -0.916 RESID 47 (S): HA 4.100 4.100 4.192 -0.092 RESID 48 (Y): HA 4.111 4.111 4.072 0.039 RESID 48 (Y): H 7.563 7.563 8.261 -0.699 RESID 49 (T): HA 4.265 4.265 4.345 -0.080 RESID 49 (T): H 7.989 7.989 8.106 -0.117 RESID 50 (D): HA 4.316 4.316 4.222 0.094 RESID 50 (D): H 8.714 8.714 9.060 -0.346 RESID 51 (A): HA 4.120 4.120 4.069 0.051 RESID 51 (A): H 8.127 8.127 8.443 -0.316 RESID 52 (N): HA 4.659 4.659 4.553 0.106 RESID 52 (N): H 8.407 8.407 8.258 0.149 RESID 53 (I): HA 3.697 3.697 3.796 -0.099 RESID 53 (I): H 7.643 7.643 8.342 -0.699 RESID 54 (K): HA 4.106 4.106 4.060 0.046 RESID 54 (K): H 8.948 8.948 7.848 1.100 RESID 55 (K): HA 4.036 4.036 4.309 -0.273 RESID 55 (K): H 7.419 7.419 7.584 -0.165 RESID 56 (N): HA 4.301 4.301 4.731 -0.430 RESID 56 (N): H 7.414 7.414 8.417 -1.003 RESID 57 (V): HA 3.968 3.968 4.111 -0.143 RESID 57 (V): H 7.776 7.776 8.016 -0.240 RESID 58 (L): HA 3.782 3.782 3.200 0.582 RESID 58 (L): H 8.402 8.402 7.864 0.538 RESID 59 (W): H 7.766 7.766 8.351 -0.585 RESID 60 (D): HA 4.772 4.772 4.742 0.030 RESID 60 (D): H 9.950 9.950 8.260 1.690 RESID 61 (E): HA 3.300 3.300 4.011 -0.711 RESID 61 (E): H 10.010 10.010 9.032 0.978 RESID 62 (N): HA 4.567 4.567 4.556 0.011 RESID 62 (N): H 8.207 8.207 8.371 -0.164 RESID 63 (N): HA 4.463 4.463 4.483 -0.020 RESID 63 (N): H 9.442 9.442 8.182 1.260 RESID 64 (M): HA 4.330 4.330 3.803 0.527 RESID 64 (M): H 8.891 8.891 8.663 0.228 RESID 65 (S): HA 3.572 3.572 4.019 -0.447 RESID 65 (S): H 7.660 7.660 7.698 -0.038 RESID 66 (E): HA 3.910 3.910 4.080 -0.170 RESID 66 (E): H 7.657 7.657 7.702 -0.045 RESID 67 (Y): HA 4.396 4.396 4.354 0.042 RESID 67 (Y): H 8.935 8.935 7.408 1.527 RESID 68 (L): HA 3.752 3.752 3.816 -0.064 RESID 68 (L): H 8.189 8.189 7.968 0.221 RESID 69 (T): HA 3.851 3.851 4.040 -0.189 RESID 69 (T): H 7.421 7.421 7.454 -0.033 RESID 70 (N): HA 5.002 5.002 4.793 0.209 RESID 70 (N): H 6.632 6.632 7.513 -0.881 RESID 71 (H): HA 10.271 10.271 3.412 6.859 RESID 71 (H): H 11.262 11.262 9.081 2.181 RESID 72 (A): HA 6.225 6.225 4.529 1.696 RESID 72 (A): H 9.567 9.567 7.674 1.893 RESID 73 (K): HA 4.461 4.461 4.012 0.449 RESID 73 (K): H 8.017 8.017 7.662 0.355 RESID 74 (Y): HA 4.213 4.213 4.623 -0.410 RESID 74 (Y): H 8.270 8.270 8.505 -0.235 RESID 75 (I): HA 4.755 4.755 4.624 0.131 RESID 75 (I): H 9.605 9.605 7.697 1.908 RESID 76 (P): HA 5.515 5.515 4.339 1.176 RESID 77 (G): H 9.364 9.364 8.541 0.823 RESID 78 (T): HA 5.970 5.970 4.328 1.642 RESID 78 (T): H 8.938 8.938 7.863 1.075 RESID 79 (K): H 8.058 8.058 8.450 -0.392 RESID 80 (M): HA 4.582 4.582 4.567 0.015 RESID 80 (M): H 8.681 8.681 8.520 0.161 RESID 81 (A): HA 5.162 5.162 4.465 0.697 RESID 81 (A): H 8.014 8.014 8.493 -0.479 RESID 82 (F): HA 4.424 4.424 4.627 -0.203 RESID 82 (F): H 8.708 8.708 7.481 1.227 RESID 85 (L): HA 3.992 3.992 4.476 -0.484 RESID 85 (L): H 8.409 8.409 8.592 -0.183 RESID 86 (K): HA 3.970 3.970 4.073 -0.103 RESID 86 (K): H 8.165 8.165 8.221 -0.056 RESID 87 (K): HA 4.325 4.325 4.180 0.145 RESID 87 (K): H 8.256 8.256 7.738 0.518 RESID 88 (E): HA 3.335 3.335 4.080 -0.745 RESID 88 (E): H 8.436 8.436 9.069 -0.633 RESID 89 (K): HA 3.840 3.840 4.064 -0.224 RESID 89 (K): H 8.711 8.711 8.426 0.285 RESID 90 (D): HA 4.062 4.062 4.451 -0.389 RESID 90 (D): H 6.317 6.317 7.789 -1.472 RESID 91 (R): HA 3.416 3.416 3.923 -0.507 RESID 91 (R): H 7.422 7.422 7.910 -0.488 RESID 92 (N): HA 3.838 3.838 4.652 -0.814 RESID 92 (N): H 8.486 8.486 8.537 -0.051 RESID 93 (D): HA 4.019 4.019 4.484 -0.465 RESID 93 (D): H 8.620 8.620 8.386 0.234 RESID 94 (L): HA 3.636 3.636 4.127 -0.491 RESID 94 (L): H 8.189 8.189 8.436 -0.247 RESID 95 (I): HA 2.826 2.826 3.638 -0.812 RESID 95 (I): H 8.672 8.672 7.582 1.090 RESID 96 (T): HA 3.825 3.825 3.963 -0.138 RESID 96 (T): H 7.928 7.928 8.205 -0.277 RESID 97 (Y): HA 3.981 3.981 4.224 -0.243 RESID 97 (Y): H 7.499 7.499 7.741 -0.242 RESID 98 (L): HA 2.939 2.939 3.464 -0.525 RESID 98 (L): H 8.853 8.853 7.900 0.953 RESID 99 (K): HA 3.286 3.286 3.357 -0.071 RESID 99 (K): H 8.294 8.294 8.437 -0.143 RESID 100 (K): HA 4.117 4.117 3.924 0.193 RESID 100 (K): H 6.365 6.365 7.294 -0.929 RESID 101 (A): HA 3.883 3.883 3.934 -0.051 RESID 101 (A): H 8.188 8.188 7.558 0.630 RESID 102 (T): H 6.404 6.404 7.712 -1.308 N HA C CA CB H RESID -2 (K): ----- -0.675 ----- ----- ----- -2.159 RESID 2 (S): ----- -0.864 ----- ----- ----- 1.036 RESID 3 (A): ----- -0.083 ----- ----- ----- -0.037 RESID 4 (K): ----- 0.353 ----- ----- ----- -0.423 RESID 5 (K): ----- -0.116 ----- ----- ----- 0.172 RESID 6 (G): ----- ----- ----- ----- ----- 0.890 RESID 7 (A): ----- -1.064 ----- ----- ----- -0.596 RESID 8 (T): ----- 0.069 ----- ----- ----- -0.372 RESID 9 (L): ----- -0.381 ----- ----- ----- -0.070 RESID 10 (F): ----- -0.420 ----- ----- ----- 0.513 RESID 11 (K): ----- 0.073 ----- ----- ----- 0.485 RESID 12 (T): ----- -0.148 ----- ----- ----- -0.504 RESID 13 (R): ----- 0.003 ----- ----- ----- 0.689 RESID 14 (C): ----- -2.812 ----- ----- ----- -0.248 RESID 15 (L): ----- 1.960 ----- ----- ----- -0.037 RESID 16 (Q): ----- 0.817 ----- ----- ----- 2.152 RESID 17 (C): ----- 0.992 ----- ----- ----- 2.414 RESID 18 (H): ----- 3.564 ----- ----- ----- 1.927 RESID 19 (T): ----- 1.333 ----- ----- ----- 1.626 RESID 20 (V): ----- 0.548 ----- ----- ----- 0.742 RESID 21 (E): ----- 0.413 ----- ----- ----- 1.463 RESID 22 (K): ----- -0.389 ----- ----- ----- 1.434 RESID 23 (G): ----- ----- ----- ----- ----- 2.032 RESID 24 (G): ----- ----- ----- ----- ----- 0.579 RESID 25 (P): ----- 0.435 ----- ----- ----- ----- RESID 26 (H): ----- 0.425 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.050 RESID 28 (V): ----- -0.775 ----- ----- ----- -0.323 RESID 29 (G): ----- ----- ----- ----- ----- 0.003 RESID 30 (P): ----- -0.492 ----- ----- ----- ----- RESID 31 (N): ----- 0.839 ----- ----- ----- 0.995 RESID 32 (L): ----- -0.071 ----- ----- ----- 1.607 RESID 33 (H): ----- -0.388 ----- ----- ----- -1.382 RESID 34 (G): ----- ----- ----- ----- ----- 0.372 RESID 35 (I): ----- -0.284 ----- ----- ----- -0.641 RESID 36 (F): ----- 0.048 ----- ----- ----- -0.416 RESID 37 (G): ----- ----- ----- ----- ----- 0.430 RESID 38 (R): ----- ----- ----- ----- ----- -0.134 RESID 39 (H): ----- 0.435 ----- ----- ----- -0.494 RESID 40 (S): ----- -0.014 ----- ----- ----- 0.975 RESID 41 (G): ----- ----- ----- ----- ----- 0.616 RESID 42 (Q): ----- -0.396 ----- ----- ----- 0.419 RESID 43 (A): ----- -0.657 ----- ----- ----- -0.283 RESID 44 (E): ----- -0.174 ----- ----- ----- -0.309 RESID 45 (G): ----- ----- ----- ----- ----- -0.978 RESID 46 (Y): ----- -0.768 ----- ----- ----- -0.916 RESID 47 (S): ----- -0.092 ----- ----- ----- ----- RESID 48 (Y): ----- 0.039 ----- ----- ----- -0.699 RESID 49 (T): ----- -0.080 ----- ----- ----- -0.117 RESID 50 (D): ----- 0.094 ----- ----- ----- -0.346 RESID 51 (A): ----- 0.051 ----- ----- ----- -0.316 RESID 52 (N): ----- 0.106 ----- ----- ----- 0.149 RESID 53 (I): ----- -0.099 ----- ----- ----- -0.699 RESID 54 (K): ----- 0.046 ----- ----- ----- 1.100 RESID 55 (K): ----- -0.273 ----- ----- ----- -0.165 RESID 56 (N): ----- -0.430 ----- ----- ----- -1.003 RESID 57 (V): ----- -0.143 ----- ----- ----- -0.240 RESID 58 (L): ----- 0.582 ----- ----- ----- 0.538 RESID 59 (W): ----- ----- ----- ----- ----- -0.585 RESID 60 (D): ----- 0.030 ----- ----- ----- 1.690 RESID 61 (E): ----- -0.711 ----- ----- ----- 0.978 RESID 62 (N): ----- 0.011 ----- ----- ----- -0.164 RESID 63 (N): ----- -0.020 ----- ----- ----- 1.260 RESID 64 (M): ----- 0.527 ----- ----- ----- 0.228 RESID 65 (S): ----- -0.447 ----- ----- ----- -0.038 RESID 66 (E): ----- -0.170 ----- ----- ----- -0.045 RESID 67 (Y): ----- 0.042 ----- ----- ----- 1.527 RESID 68 (L): ----- -0.064 ----- ----- ----- 0.221 RESID 69 (T): ----- -0.189 ----- ----- ----- -0.033 RESID 70 (N): ----- 0.209 ----- ----- ----- -0.881 RESID 71 (H): ----- 6.859 ----- ----- ----- 2.181 RESID 72 (A): ----- 1.696 ----- ----- ----- 1.893 RESID 73 (K): ----- 0.449 ----- ----- ----- 0.355 RESID 74 (Y): ----- -0.410 ----- ----- ----- -0.235 RESID 75 (I): ----- 0.131 ----- ----- ----- 1.908 RESID 76 (P): ----- 1.176 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.823 RESID 78 (T): ----- 1.642 ----- ----- ----- 1.075 RESID 79 (K): ----- ----- ----- ----- ----- -0.392 RESID 80 (M): ----- 0.015 ----- ----- ----- 0.161 RESID 81 (A): ----- 0.697 ----- ----- ----- -0.479 RESID 82 (F): ----- -0.203 ----- ----- ----- 1.227 RESID 85 (L): ----- -0.484 ----- ----- ----- -0.183 RESID 86 (K): ----- -0.103 ----- ----- ----- -0.056 RESID 87 (K): ----- 0.145 ----- ----- ----- 0.518 RESID 88 (E): ----- -0.745 ----- ----- ----- -0.633 RESID 89 (K): ----- -0.224 ----- ----- ----- 0.285 RESID 90 (D): ----- -0.389 ----- ----- ----- -1.472 RESID 91 (R): ----- -0.507 ----- ----- ----- -0.488 RESID 92 (N): ----- -0.814 ----- ----- ----- -0.051 RESID 93 (D): ----- -0.465 ----- ----- ----- 0.234 RESID 94 (L): ----- -0.491 ----- ----- ----- -0.247 RESID 95 (I): ----- -0.812 ----- ----- ----- 1.090 RESID 96 (T): ----- -0.138 ----- ----- ----- -0.277 RESID 97 (Y): ----- -0.243 ----- ----- ----- -0.242 RESID 98 (L): ----- -0.525 ----- ----- ----- 0.953 RESID 99 (K): ----- -0.071 ----- ----- ----- -0.143 RESID 100 (K): ----- 0.193 ----- ----- ----- -0.929 RESID 101 (A): ----- -0.051 ----- ----- ----- 0.630 RESID 102 (T): ----- ----- ----- ----- ----- -1.308 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.295 ppm Count: 105 Average Difference: 0.073 +/- 1.299 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: 0.925 ppm Count: 96 Average Difference: -0.225 +/- 0.902 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.844 -0.566 RESID -3 (F): H 7.737 7.737 7.081 0.656 RESID -2 (K): HA 3.792 3.792 4.303 -0.511 RESID -2 (K): H 6.597 6.597 8.699 -2.102 RESID 2 (S): HA 3.982 3.982 4.793 -0.811 RESID 2 (S): H 9.365 9.365 8.283 1.082 RESID 3 (A): HA 4.116 4.116 4.268 -0.152 RESID 3 (A): H 8.961 8.961 8.916 0.045 RESID 4 (K): HA 4.325 4.325 3.988 0.337 RESID 4 (K): H 8.198 8.198 8.590 -0.392 RESID 5 (K): HA 4.032 4.032 4.135 -0.103 RESID 5 (K): H 7.710 7.710 7.568 0.142 RESID 6 (G): H 8.619 8.619 7.726 0.893 RESID 7 (A): HA 2.184 2.184 2.824 -0.640 RESID 7 (A): H 7.907 7.907 8.256 -0.349 RESID 8 (T): HA 4.095 4.095 4.033 0.062 RESID 8 (T): H 7.159 7.159 7.501 -0.342 RESID 9 (L): HA 3.744 3.744 4.075 -0.331 RESID 9 (L): H 7.867 7.867 8.158 -0.291 RESID 10 (F): HA 3.778 3.778 4.120 -0.342 RESID 10 (F): H 8.400 8.400 7.770 0.630 RESID 11 (K): HA 4.240 4.240 4.090 0.150 RESID 11 (K): H 8.101 8.101 7.488 0.613 RESID 12 (T): HA 4.240 4.240 4.306 -0.066 RESID 12 (T): H 7.740 7.740 8.157 -0.417 RESID 13 (R): HA 4.557 4.557 4.574 -0.017 RESID 13 (R): H 8.200 8.200 7.385 0.815 RESID 14 (C): HA 1.474 1.474 3.952 -2.478 RESID 14 (C): H 7.743 7.743 7.611 0.132 RESID 15 (L): HA 6.244 6.244 3.917 2.327 RESID 15 (L): H 8.143 8.143 7.822 0.321 RESID 16 (Q): HA 4.832 4.832 3.978 0.854 RESID 16 (Q): H 9.961 9.961 7.683 2.278 RESID 17 (C): HA 5.661 5.661 4.695 0.966 RESID 17 (C): H 9.961 9.961 7.606 2.355 RESID 18 (H): HA 8.523 8.523 4.921 3.602 RESID 18 (H): H 10.592 10.592 7.423 3.169 RESID 19 (T): HA 6.076 6.076 4.953 1.123 RESID 19 (T): H 10.271 10.271 8.649 1.622 RESID 20 (V): HA 4.851 4.851 4.979 -0.128 RESID 20 (V): H 9.167 9.167 8.642 0.525 RESID 21 (E): HA 4.468 4.468 3.920 0.548 RESID 21 (E): H 9.353 9.353 7.539 1.814 RESID 22 (K): HA 3.797 3.797 3.807 -0.010 RESID 22 (K): H 9.566 9.566 8.362 1.204 RESID 23 (G): H 9.546 9.546 7.712 1.834 RESID 24 (G): H 8.353 8.353 7.463 0.890 RESID 25 (P): HA 4.557 4.557 4.217 0.340 RESID 26 (H): HA 4.856 4.856 4.798 0.058 RESID 27 (K): H 8.395 8.395 8.561 -0.166 RESID 28 (V): HA 3.315 3.315 4.219 -0.904 RESID 28 (V): H 7.759 7.759 8.028 -0.269 RESID 29 (G): H 7.665 7.665 8.018 -0.353 RESID 30 (P): HA 3.934 3.934 4.317 -0.383 RESID 31 (N): HA 6.160 6.160 4.620 1.540 RESID 31 (N): H 9.976 9.976 8.245 1.731 RESID 32 (L): HA 4.760 4.760 4.593 0.167 RESID 32 (L): H 9.635 9.635 7.658 1.977 RESID 33 (H): HA 4.285 4.285 4.682 -0.397 RESID 33 (H): H 7.334 7.334 8.608 -1.274 RESID 34 (G): H 9.079 9.079 8.687 0.392 RESID 35 (I): HA 3.604 3.604 3.836 -0.232 RESID 35 (I): H 7.151 7.151 7.864 -0.713 RESID 36 (F): HA 4.144 4.144 4.088 0.056 RESID 36 (F): H 7.787 7.787 8.314 -0.527 RESID 37 (G): H 8.679 8.679 8.280 0.399 RESID 38 (R): H 7.793 7.793 8.257 -0.464 RESID 39 (H): HA 5.100 5.100 4.698 0.402 RESID 39 (H): H 8.030 8.030 8.890 -0.860 RESID 40 (S): HA 4.374 4.374 4.299 0.075 RESID 40 (S): H 8.708 8.708 7.792 0.916 RESID 41 (G): H 8.616 8.616 8.041 0.575 RESID 42 (Q): HA 4.251 4.251 4.653 -0.402 RESID 42 (Q): H 7.900 7.900 7.634 0.266 RESID 43 (A): HA 4.136 4.136 4.774 -0.638 RESID 43 (A): H 8.191 8.191 8.593 -0.402 RESID 44 (E): HA 4.145 4.145 4.365 -0.220 RESID 44 (E): H 8.663 8.663 9.078 -0.415 RESID 45 (G): H 7.154 7.154 8.543 -1.389 RESID 46 (Y): HA 3.699 3.699 4.571 -0.872 RESID 46 (Y): H 6.933 6.933 7.529 -0.596 RESID 47 (S): HA 4.100 4.100 4.079 0.021 RESID 48 (Y): HA 4.111 4.111 4.085 0.026 RESID 48 (Y): H 7.563 7.563 8.279 -0.716 RESID 49 (T): HA 4.265 4.265 4.359 -0.094 RESID 49 (T): H 7.989 7.989 8.106 -0.117 RESID 50 (D): HA 4.316 4.316 4.200 0.116 RESID 50 (D): H 8.714 8.714 9.136 -0.422 RESID 51 (A): HA 4.120 4.120 3.994 0.126 RESID 51 (A): H 8.127 8.127 8.518 -0.391 RESID 52 (N): HA 4.659 4.659 4.483 0.176 RESID 52 (N): H 8.407 8.407 8.306 0.101 RESID 53 (I): HA 3.697 3.697 3.794 -0.097 RESID 53 (I): H 7.643 7.643 8.327 -0.684 RESID 54 (K): HA 4.106 4.106 4.021 0.085 RESID 54 (K): H 8.948 8.948 7.958 0.990 RESID 55 (K): HA 4.036 4.036 4.332 -0.296 RESID 55 (K): H 7.419 7.419 7.575 -0.156 RESID 56 (N): HA 4.301 4.301 4.935 -0.634 RESID 56 (N): H 7.414 7.414 8.492 -1.078 RESID 57 (V): HA 3.968 3.968 4.044 -0.076 RESID 57 (V): H 7.776 7.776 8.237 -0.461 RESID 58 (L): HA 3.782 3.782 3.457 0.325 RESID 58 (L): H 8.402 8.402 8.039 0.363 RESID 59 (W): H 7.766 7.766 8.243 -0.477 RESID 60 (D): HA 4.772 4.772 4.771 0.001 RESID 60 (D): H 9.950 9.950 8.289 1.661 RESID 61 (E): HA 3.300 3.300 3.996 -0.696 RESID 61 (E): H 10.010 10.010 9.134 0.876 RESID 62 (N): HA 4.567 4.567 4.560 0.007 RESID 62 (N): H 8.207 8.207 8.743 -0.536 RESID 63 (N): HA 4.463 4.463 4.497 -0.034 RESID 63 (N): H 9.442 9.442 8.255 1.187 RESID 64 (M): HA 4.330 4.330 3.759 0.571 RESID 64 (M): H 8.891 8.891 8.821 0.070 RESID 65 (S): HA 3.572 3.572 4.112 -0.540 RESID 65 (S): H 7.660 7.660 7.767 -0.107 RESID 66 (E): HA 3.910 3.910 4.123 -0.213 RESID 66 (E): H 7.657 7.657 7.697 -0.040 RESID 67 (Y): HA 4.396 4.396 4.238 0.158 RESID 67 (Y): H 8.935 8.935 7.281 1.654 RESID 68 (L): HA 3.752 3.752 3.949 -0.197 RESID 68 (L): H 8.189 8.189 8.157 0.032 RESID 69 (T): HA 3.851 3.851 4.006 -0.155 RESID 69 (T): H 7.421 7.421 7.549 -0.128 RESID 70 (N): HA 5.002 5.002 4.903 0.099 RESID 70 (N): H 6.632 6.632 7.622 -0.990 RESID 71 (H): HA 10.271 10.271 4.300 5.971 RESID 71 (H): H 11.262 11.262 8.245 3.017 RESID 72 (A): HA 6.225 6.225 4.027 2.198 RESID 72 (A): H 9.567 9.567 8.715 0.852 RESID 73 (K): HA 4.461 4.461 4.025 0.436 RESID 73 (K): H 8.017 8.017 7.954 0.063 RESID 74 (Y): HA 4.213 4.213 4.289 -0.076 RESID 74 (Y): H 8.270 8.270 8.248 0.022 RESID 75 (I): HA 4.755 4.755 4.532 0.223 RESID 75 (I): H 9.605 9.605 7.667 1.938 RESID 76 (P): HA 5.515 5.515 4.305 1.210 RESID 77 (G): H 9.364 9.364 8.623 0.741 RESID 78 (T): HA 5.970 5.970 4.514 1.456 RESID 78 (T): H 8.938 8.938 7.661 1.277 RESID 79 (K): H 8.058 8.058 8.532 -0.474 RESID 80 (M): HA 4.582 4.582 4.819 -0.237 RESID 80 (M): H 8.681 8.681 8.348 0.333 RESID 81 (A): HA 5.162 5.162 4.388 0.774 RESID 81 (A): H 8.014 8.014 8.594 -0.580 RESID 82 (F): HA 4.424 4.424 4.411 0.013 RESID 82 (F): H 8.708 8.708 7.057 1.651 RESID 85 (L): HA 3.992 3.992 4.610 -0.618 RESID 85 (L): H 8.409 8.409 8.439 -0.030 RESID 86 (K): HA 3.970 3.970 4.095 -0.125 RESID 86 (K): H 8.165 8.165 8.150 0.015 RESID 87 (K): HA 4.325 4.325 4.413 -0.088 RESID 87 (K): H 8.256 8.256 8.116 0.140 RESID 88 (E): HA 3.335 3.335 3.986 -0.651 RESID 88 (E): H 8.436 8.436 9.171 -0.735 RESID 89 (K): HA 3.840 3.840 4.008 -0.168 RESID 89 (K): H 8.711 8.711 8.371 0.340 RESID 90 (D): HA 4.062 4.062 4.405 -0.343 RESID 90 (D): H 6.317 6.317 7.759 -1.442 RESID 91 (R): HA 3.416 3.416 3.931 -0.515 RESID 91 (R): H 7.422 7.422 7.699 -0.277 RESID 92 (N): HA 3.838 3.838 4.608 -0.770 RESID 92 (N): H 8.486 8.486 8.696 -0.210 RESID 93 (D): HA 4.019 4.019 4.488 -0.469 RESID 93 (D): H 8.620 8.620 8.406 0.214 RESID 94 (L): HA 3.636 3.636 4.031 -0.395 RESID 94 (L): H 8.189 8.189 8.241 -0.052 RESID 95 (I): HA 2.826 2.826 3.564 -0.738 RESID 95 (I): H 8.672 8.672 7.745 0.927 RESID 96 (T): HA 3.825 3.825 4.123 -0.298 RESID 96 (T): H 7.928 7.928 8.032 -0.104 RESID 97 (Y): HA 3.981 3.981 4.321 -0.340 RESID 97 (Y): H 7.499 7.499 7.825 -0.326 RESID 98 (L): HA 2.939 2.939 3.452 -0.513 RESID 98 (L): H 8.853 8.853 8.874 -0.021 RESID 99 (K): HA 3.286 3.286 3.178 0.108 RESID 99 (K): H 8.294 8.294 8.171 0.123 RESID 100 (K): HA 4.117 4.117 3.921 0.196 RESID 100 (K): H 6.365 6.365 7.223 -0.858 RESID 101 (A): HA 3.883 3.883 3.994 -0.111 RESID 101 (A): H 8.188 8.188 7.680 0.508 RESID 102 (T): H 6.404 6.404 7.643 -1.239 N HA C CA CB H RESID -2 (K): ----- -0.511 ----- ----- ----- -2.102 RESID 2 (S): ----- -0.811 ----- ----- ----- 1.082 RESID 3 (A): ----- -0.152 ----- ----- ----- 0.045 RESID 4 (K): ----- 0.337 ----- ----- ----- -0.392 RESID 5 (K): ----- -0.103 ----- ----- ----- 0.142 RESID 6 (G): ----- ----- ----- ----- ----- 0.893 RESID 7 (A): ----- -0.640 ----- ----- ----- -0.349 RESID 8 (T): ----- 0.062 ----- ----- ----- -0.342 RESID 9 (L): ----- -0.331 ----- ----- ----- -0.291 RESID 10 (F): ----- -0.342 ----- ----- ----- 0.630 RESID 11 (K): ----- 0.150 ----- ----- ----- 0.613 RESID 12 (T): ----- -0.066 ----- ----- ----- -0.417 RESID 13 (R): ----- -0.017 ----- ----- ----- 0.815 RESID 14 (C): ----- -2.478 ----- ----- ----- 0.132 RESID 15 (L): ----- 2.327 ----- ----- ----- 0.321 RESID 16 (Q): ----- 0.854 ----- ----- ----- 2.278 RESID 17 (C): ----- 0.966 ----- ----- ----- 2.355 RESID 18 (H): ----- 3.602 ----- ----- ----- 3.169 RESID 19 (T): ----- 1.123 ----- ----- ----- 1.622 RESID 20 (V): ----- -0.128 ----- ----- ----- 0.525 RESID 21 (E): ----- 0.548 ----- ----- ----- 1.814 RESID 22 (K): ----- -0.010 ----- ----- ----- 1.204 RESID 23 (G): ----- ----- ----- ----- ----- 1.834 RESID 24 (G): ----- ----- ----- ----- ----- 0.890 RESID 25 (P): ----- 0.340 ----- ----- ----- ----- RESID 26 (H): ----- 0.058 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.166 RESID 28 (V): ----- -0.904 ----- ----- ----- -0.269 RESID 29 (G): ----- ----- ----- ----- ----- -0.353 RESID 30 (P): ----- -0.383 ----- ----- ----- ----- RESID 31 (N): ----- 1.540 ----- ----- ----- 1.731 RESID 32 (L): ----- 0.167 ----- ----- ----- 1.977 RESID 33 (H): ----- -0.397 ----- ----- ----- -1.274 RESID 34 (G): ----- ----- ----- ----- ----- 0.392 RESID 35 (I): ----- -0.232 ----- ----- ----- -0.713 RESID 36 (F): ----- 0.056 ----- ----- ----- -0.527 RESID 37 (G): ----- ----- ----- ----- ----- 0.399 RESID 38 (R): ----- ----- ----- ----- ----- -0.464 RESID 39 (H): ----- 0.402 ----- ----- ----- -0.860 RESID 40 (S): ----- 0.075 ----- ----- ----- 0.916 RESID 41 (G): ----- ----- ----- ----- ----- 0.575 RESID 42 (Q): ----- -0.402 ----- ----- ----- 0.266 RESID 43 (A): ----- -0.638 ----- ----- ----- -0.402 RESID 44 (E): ----- -0.220 ----- ----- ----- -0.415 RESID 45 (G): ----- ----- ----- ----- ----- -1.389 RESID 46 (Y): ----- -0.872 ----- ----- ----- -0.596 RESID 47 (S): ----- 0.021 ----- ----- ----- ----- RESID 48 (Y): ----- 0.026 ----- ----- ----- -0.716 RESID 49 (T): ----- -0.094 ----- ----- ----- -0.117 RESID 50 (D): ----- 0.116 ----- ----- ----- -0.422 RESID 51 (A): ----- 0.126 ----- ----- ----- -0.391 RESID 52 (N): ----- 0.176 ----- ----- ----- 0.101 RESID 53 (I): ----- -0.097 ----- ----- ----- -0.684 RESID 54 (K): ----- 0.085 ----- ----- ----- 0.990 RESID 55 (K): ----- -0.296 ----- ----- ----- -0.156 RESID 56 (N): ----- -0.634 ----- ----- ----- -1.078 RESID 57 (V): ----- -0.076 ----- ----- ----- -0.461 RESID 58 (L): ----- 0.325 ----- ----- ----- 0.363 RESID 59 (W): ----- ----- ----- ----- ----- -0.477 RESID 60 (D): ----- 0.001 ----- ----- ----- 1.661 RESID 61 (E): ----- -0.696 ----- ----- ----- 0.876 RESID 62 (N): ----- 0.007 ----- ----- ----- -0.536 RESID 63 (N): ----- -0.034 ----- ----- ----- 1.187 RESID 64 (M): ----- 0.571 ----- ----- ----- 0.070 RESID 65 (S): ----- -0.540 ----- ----- ----- -0.107 RESID 66 (E): ----- -0.213 ----- ----- ----- -0.040 RESID 67 (Y): ----- 0.158 ----- ----- ----- 1.654 RESID 68 (L): ----- -0.197 ----- ----- ----- 0.032 RESID 69 (T): ----- -0.155 ----- ----- ----- -0.128 RESID 70 (N): ----- 0.099 ----- ----- ----- -0.990 RESID 71 (H): ----- 5.971 ----- ----- ----- 3.017 RESID 72 (A): ----- 2.198 ----- ----- ----- 0.852 RESID 73 (K): ----- 0.436 ----- ----- ----- 0.063 RESID 74 (Y): ----- -0.076 ----- ----- ----- 0.022 RESID 75 (I): ----- 0.223 ----- ----- ----- 1.938 RESID 76 (P): ----- 1.210 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.741 RESID 78 (T): ----- 1.456 ----- ----- ----- 1.277 RESID 79 (K): ----- ----- ----- ----- ----- -0.474 RESID 80 (M): ----- -0.237 ----- ----- ----- 0.333 RESID 81 (A): ----- 0.774 ----- ----- ----- -0.580 RESID 82 (F): ----- 0.013 ----- ----- ----- 1.651 RESID 85 (L): ----- -0.618 ----- ----- ----- -0.030 RESID 86 (K): ----- -0.125 ----- ----- ----- 0.015 RESID 87 (K): ----- -0.088 ----- ----- ----- 0.140 RESID 88 (E): ----- -0.651 ----- ----- ----- -0.735 RESID 89 (K): ----- -0.168 ----- ----- ----- 0.340 RESID 90 (D): ----- -0.343 ----- ----- ----- -1.442 RESID 91 (R): ----- -0.515 ----- ----- ----- -0.277 RESID 92 (N): ----- -0.770 ----- ----- ----- -0.210 RESID 93 (D): ----- -0.469 ----- ----- ----- 0.214 RESID 94 (L): ----- -0.395 ----- ----- ----- -0.052 RESID 95 (I): ----- -0.738 ----- ----- ----- 0.927 RESID 96 (T): ----- -0.298 ----- ----- ----- -0.104 RESID 97 (Y): ----- -0.340 ----- ----- ----- -0.326 RESID 98 (L): ----- -0.513 ----- ----- ----- -0.021 RESID 99 (K): ----- 0.108 ----- ----- ----- 0.123 RESID 100 (K): ----- 0.196 ----- ----- ----- -0.858 RESID 101 (A): ----- -0.111 ----- ----- ----- 0.508 RESID 102 (T): ----- ----- ----- ----- ----- -1.239 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.267 ppm Count: 105 Average Difference: 0.067 +/- 1.272 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: 0.995 ppm Count: 96 Average Difference: -0.233 +/- 0.972 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.883 -0.605 RESID -3 (F): H 7.737 7.737 7.742 -0.005 RESID -2 (K): HA 3.792 3.792 4.312 -0.520 RESID -2 (K): H 6.597 6.597 8.597 -2.000 RESID 2 (S): HA 3.982 3.982 4.811 -0.829 RESID 2 (S): H 9.365 9.365 8.271 1.094 RESID 3 (A): HA 4.116 4.116 4.201 -0.085 RESID 3 (A): H 8.961 8.961 8.869 0.092 RESID 4 (K): HA 4.325 4.325 4.063 0.262 RESID 4 (K): H 8.198 8.198 8.585 -0.387 RESID 5 (K): HA 4.032 4.032 4.100 -0.068 RESID 5 (K): H 7.710 7.710 8.207 -0.497 RESID 6 (G): H 8.619 8.619 7.858 0.761 RESID 7 (A): HA 2.184 2.184 3.356 -1.172 RESID 7 (A): H 7.907 7.907 8.410 -0.503 RESID 8 (T): HA 4.095 4.095 3.998 0.097 RESID 8 (T): H 7.159 7.159 7.506 -0.347 RESID 9 (L): HA 3.744 3.744 3.969 -0.225 RESID 9 (L): H 7.867 7.867 7.529 0.338 RESID 10 (F): HA 3.778 3.778 4.186 -0.408 RESID 10 (F): H 8.400 8.400 7.723 0.677 RESID 11 (K): HA 4.240 4.240 4.177 0.063 RESID 11 (K): H 8.101 8.101 7.628 0.473 RESID 12 (T): HA 4.240 4.240 4.329 -0.089 RESID 12 (T): H 7.740 7.740 8.225 -0.485 RESID 13 (R): HA 4.557 4.557 4.424 0.133 RESID 13 (R): H 8.200 8.200 7.607 0.593 RESID 14 (C): HA 1.474 1.474 4.220 -2.746 RESID 14 (C): H 7.743 7.743 7.652 0.091 RESID 15 (L): HA 6.244 6.244 4.338 1.906 RESID 15 (L): H 8.143 8.143 7.991 0.152 RESID 16 (Q): HA 4.832 4.832 4.023 0.809 RESID 16 (Q): H 9.961 9.961 7.733 2.228 RESID 17 (C): HA 5.661 5.661 4.702 0.959 RESID 17 (C): H 9.961 9.961 7.501 2.460 RESID 18 (H): HA 8.523 8.523 5.045 3.478 RESID 18 (H): H 10.592 10.592 8.532 2.060 RESID 19 (T): HA 6.076 6.076 4.717 1.359 RESID 19 (T): H 10.271 10.271 8.574 1.697 RESID 20 (V): HA 4.851 4.851 4.434 0.417 RESID 20 (V): H 9.167 9.167 8.514 0.653 RESID 21 (E): HA 4.468 4.468 4.201 0.267 RESID 21 (E): H 9.353 9.353 7.992 1.361 RESID 22 (K): HA 3.797 3.797 3.431 0.366 RESID 22 (K): H 9.566 9.566 8.442 1.124 RESID 23 (G): H 9.546 9.546 8.532 1.014 RESID 24 (G): H 8.353 8.353 7.443 0.910 RESID 25 (P): HA 4.557 4.557 4.197 0.360 RESID 26 (H): HA 4.856 4.856 4.997 -0.141 RESID 27 (K): H 8.395 8.395 8.012 0.383 RESID 28 (V): HA 3.315 3.315 3.951 -0.636 RESID 28 (V): H 7.759 7.759 8.108 -0.349 RESID 29 (G): H 7.665 7.665 7.626 0.039 RESID 30 (P): HA 3.934 3.934 4.633 -0.699 RESID 31 (N): HA 6.160 6.160 5.393 0.767 RESID 31 (N): H 9.976 9.976 9.224 0.752 RESID 32 (L): HA 4.760 4.760 4.775 -0.015 RESID 32 (L): H 9.635 9.635 9.016 0.619 RESID 33 (H): HA 4.285 4.285 4.683 -0.398 RESID 33 (H): H 7.334 7.334 8.731 -1.397 RESID 34 (G): H 9.079 9.079 8.103 0.976 RESID 35 (I): HA 3.604 3.604 3.926 -0.322 RESID 35 (I): H 7.151 7.151 7.963 -0.812 RESID 36 (F): HA 4.144 4.144 4.183 -0.039 RESID 36 (F): H 7.787 7.787 8.220 -0.433 RESID 37 (G): H 8.679 8.679 8.195 0.484 RESID 38 (R): H 7.793 7.793 7.991 -0.198 RESID 39 (H): HA 5.100 5.100 4.719 0.381 RESID 39 (H): H 8.030 8.030 8.856 -0.826 RESID 40 (S): HA 4.374 4.374 4.793 -0.419 RESID 40 (S): H 8.708 8.708 7.923 0.785 RESID 41 (G): H 8.616 8.616 8.942 -0.326 RESID 42 (Q): HA 4.251 4.251 4.273 -0.022 RESID 42 (Q): H 7.900 7.900 7.513 0.387 RESID 43 (A): HA 4.136 4.136 4.079 0.057 RESID 43 (A): H 8.191 8.191 7.212 0.979 RESID 44 (E): HA 4.145 4.145 4.101 0.044 RESID 44 (E): H 8.663 8.663 8.807 -0.144 RESID 45 (G): H 7.154 7.154 8.696 -1.542 RESID 46 (Y): HA 3.699 3.699 4.504 -0.805 RESID 46 (Y): H 6.933 6.933 7.628 -0.695 RESID 47 (S): HA 4.100 4.100 3.909 0.191 RESID 48 (Y): HA 4.111 4.111 4.066 0.045 RESID 48 (Y): H 7.563 7.563 7.736 -0.173 RESID 49 (T): HA 4.265 4.265 4.270 -0.005 RESID 49 (T): H 7.989 7.989 8.085 -0.096 RESID 50 (D): HA 4.316 4.316 4.211 0.105 RESID 50 (D): H 8.714 8.714 9.071 -0.357 RESID 51 (A): HA 4.120 4.120 4.049 0.071 RESID 51 (A): H 8.127 8.127 8.418 -0.291 RESID 52 (N): HA 4.659 4.659 4.521 0.138 RESID 52 (N): H 8.407 8.407 8.352 0.055 RESID 53 (I): HA 3.697 3.697 3.864 -0.167 RESID 53 (I): H 7.643 7.643 8.642 -0.999 RESID 54 (K): HA 4.106 4.106 4.052 0.054 RESID 54 (K): H 8.948 8.948 7.981 0.967 RESID 55 (K): HA 4.036 4.036 4.356 -0.320 RESID 55 (K): H 7.419 7.419 7.456 -0.037 RESID 56 (N): HA 4.301 4.301 4.815 -0.514 RESID 56 (N): H 7.414 7.414 8.299 -0.885 RESID 57 (V): HA 3.968 3.968 4.002 -0.034 RESID 57 (V): H 7.776 7.776 8.206 -0.430 RESID 58 (L): HA 3.782 3.782 3.393 0.389 RESID 58 (L): H 8.402 8.402 8.013 0.389 RESID 59 (W): H 7.766 7.766 8.210 -0.444 RESID 60 (D): HA 4.772 4.772 4.796 -0.024 RESID 60 (D): H 9.950 9.950 8.290 1.660 RESID 61 (E): HA 3.300 3.300 3.981 -0.681 RESID 61 (E): H 10.010 10.010 8.854 1.156 RESID 62 (N): HA 4.567 4.567 4.579 -0.012 RESID 62 (N): H 8.207 8.207 8.607 -0.400 RESID 63 (N): HA 4.463 4.463 4.522 -0.059 RESID 63 (N): H 9.442 9.442 8.378 1.064 RESID 64 (M): HA 4.330 4.330 4.033 0.297 RESID 64 (M): H 8.891 8.891 8.784 0.107 RESID 65 (S): HA 3.572 3.572 4.116 -0.544 RESID 65 (S): H 7.660 7.660 7.689 -0.029 RESID 66 (E): HA 3.910 3.910 4.089 -0.179 RESID 66 (E): H 7.657 7.657 7.595 0.062 RESID 67 (Y): HA 4.396 4.396 4.312 0.084 RESID 67 (Y): H 8.935 8.935 8.026 0.909 RESID 68 (L): HA 3.752 3.752 3.876 -0.124 RESID 68 (L): H 8.189 8.189 7.718 0.471 RESID 69 (T): HA 3.851 3.851 3.964 -0.113 RESID 69 (T): H 7.421 7.421 7.549 -0.128 RESID 70 (N): HA 5.002 5.002 4.855 0.147 RESID 70 (N): H 6.632 6.632 7.380 -0.748 RESID 71 (H): HA 10.271 10.271 3.422 6.849 RESID 71 (H): H 11.262 11.262 9.099 2.163 RESID 72 (A): HA 6.225 6.225 4.208 2.017 RESID 72 (A): H 9.567 9.567 7.337 2.230 RESID 73 (K): HA 4.461 4.461 4.051 0.410 RESID 73 (K): H 8.017 8.017 7.606 0.411 RESID 74 (Y): HA 4.213 4.213 4.700 -0.487 RESID 74 (Y): H 8.270 8.270 7.935 0.335 RESID 75 (I): HA 4.755 4.755 4.408 0.347 RESID 75 (I): H 9.605 9.605 7.241 2.364 RESID 76 (P): HA 5.515 5.515 4.286 1.229 RESID 77 (G): H 9.364 9.364 8.440 0.924 RESID 78 (T): HA 5.970 5.970 4.278 1.692 RESID 78 (T): H 8.938 8.938 7.777 1.161 RESID 79 (K): H 8.058 8.058 8.350 -0.292 RESID 80 (M): HA 4.582 4.582 4.619 -0.037 RESID 80 (M): H 8.681 8.681 8.319 0.362 RESID 81 (A): HA 5.162 5.162 4.452 0.710 RESID 81 (A): H 8.014 8.014 8.589 -0.575 RESID 82 (F): HA 4.424 4.424 4.508 -0.084 RESID 82 (F): H 8.708 8.708 7.096 1.612 RESID 85 (L): HA 3.992 3.992 4.624 -0.632 RESID 85 (L): H 8.409 8.409 8.405 0.004 RESID 86 (K): HA 3.970 3.970 4.096 -0.126 RESID 86 (K): H 8.165 8.165 7.846 0.319 RESID 87 (K): HA 4.325 4.325 4.247 0.078 RESID 87 (K): H 8.256 8.256 8.003 0.253 RESID 88 (E): HA 3.335 3.335 4.010 -0.675 RESID 88 (E): H 8.436 8.436 9.101 -0.665 RESID 89 (K): HA 3.840 3.840 4.028 -0.188 RESID 89 (K): H 8.711 8.711 8.324 0.387 RESID 90 (D): HA 4.062 4.062 4.439 -0.377 RESID 90 (D): H 6.317 6.317 7.993 -1.676 RESID 91 (R): HA 3.416 3.416 3.944 -0.528 RESID 91 (R): H 7.422 7.422 7.957 -0.535 RESID 92 (N): HA 3.838 3.838 4.647 -0.809 RESID 92 (N): H 8.486 8.486 8.640 -0.154 RESID 93 (D): HA 4.019 4.019 4.532 -0.513 RESID 93 (D): H 8.620 8.620 8.542 0.078 RESID 94 (L): HA 3.636 3.636 4.143 -0.507 RESID 94 (L): H 8.189 8.189 8.425 -0.236 RESID 95 (I): HA 2.826 2.826 3.693 -0.867 RESID 95 (I): H 8.672 8.672 7.635 1.037 RESID 96 (T): HA 3.825 3.825 4.175 -0.350 RESID 96 (T): H 7.928 7.928 8.173 -0.245 RESID 97 (Y): HA 3.981 3.981 4.280 -0.299 RESID 97 (Y): H 7.499 7.499 7.641 -0.142 RESID 98 (L): HA 2.939 2.939 3.315 -0.376 RESID 98 (L): H 8.853 8.853 7.884 0.969 RESID 99 (K): HA 3.286 3.286 3.477 -0.191 RESID 99 (K): H 8.294 8.294 8.458 -0.164 RESID 100 (K): HA 4.117 4.117 3.933 0.184 RESID 100 (K): H 6.365 6.365 7.325 -0.960 RESID 101 (A): HA 3.883 3.883 3.951 -0.068 RESID 101 (A): H 8.188 8.188 7.655 0.533 RESID 102 (T): H 6.404 6.404 7.841 -1.437 N HA C CA CB H RESID -2 (K): ----- -0.520 ----- ----- ----- -2.000 RESID 2 (S): ----- -0.829 ----- ----- ----- 1.094 RESID 3 (A): ----- -0.085 ----- ----- ----- 0.092 RESID 4 (K): ----- 0.262 ----- ----- ----- -0.387 RESID 5 (K): ----- -0.068 ----- ----- ----- -0.497 RESID 6 (G): ----- ----- ----- ----- ----- 0.761 RESID 7 (A): ----- -1.172 ----- ----- ----- -0.503 RESID 8 (T): ----- 0.097 ----- ----- ----- -0.347 RESID 9 (L): ----- -0.225 ----- ----- ----- 0.338 RESID 10 (F): ----- -0.408 ----- ----- ----- 0.677 RESID 11 (K): ----- 0.063 ----- ----- ----- 0.473 RESID 12 (T): ----- -0.089 ----- ----- ----- -0.485 RESID 13 (R): ----- 0.133 ----- ----- ----- 0.593 RESID 14 (C): ----- -2.746 ----- ----- ----- 0.091 RESID 15 (L): ----- 1.906 ----- ----- ----- 0.152 RESID 16 (Q): ----- 0.809 ----- ----- ----- 2.228 RESID 17 (C): ----- 0.959 ----- ----- ----- 2.460 RESID 18 (H): ----- 3.478 ----- ----- ----- 2.060 RESID 19 (T): ----- 1.359 ----- ----- ----- 1.697 RESID 20 (V): ----- 0.417 ----- ----- ----- 0.653 RESID 21 (E): ----- 0.267 ----- ----- ----- 1.361 RESID 22 (K): ----- 0.366 ----- ----- ----- 1.124 RESID 23 (G): ----- ----- ----- ----- ----- 1.014 RESID 24 (G): ----- ----- ----- ----- ----- 0.910 RESID 25 (P): ----- 0.360 ----- ----- ----- ----- RESID 26 (H): ----- -0.141 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.383 RESID 28 (V): ----- -0.636 ----- ----- ----- -0.349 RESID 29 (G): ----- ----- ----- ----- ----- 0.039 RESID 30 (P): ----- -0.699 ----- ----- ----- ----- RESID 31 (N): ----- 0.767 ----- ----- ----- 0.752 RESID 32 (L): ----- -0.015 ----- ----- ----- 0.619 RESID 33 (H): ----- -0.398 ----- ----- ----- -1.397 RESID 34 (G): ----- ----- ----- ----- ----- 0.976 RESID 35 (I): ----- -0.322 ----- ----- ----- -0.812 RESID 36 (F): ----- -0.039 ----- ----- ----- -0.433 RESID 37 (G): ----- ----- ----- ----- ----- 0.484 RESID 38 (R): ----- ----- ----- ----- ----- -0.198 RESID 39 (H): ----- 0.381 ----- ----- ----- -0.826 RESID 40 (S): ----- -0.419 ----- ----- ----- 0.785 RESID 41 (G): ----- ----- ----- ----- ----- -0.326 RESID 42 (Q): ----- -0.022 ----- ----- ----- 0.387 RESID 43 (A): ----- 0.057 ----- ----- ----- 0.979 RESID 44 (E): ----- 0.044 ----- ----- ----- -0.144 RESID 45 (G): ----- ----- ----- ----- ----- -1.542 RESID 46 (Y): ----- -0.805 ----- ----- ----- -0.695 RESID 47 (S): ----- 0.191 ----- ----- ----- ----- RESID 48 (Y): ----- 0.045 ----- ----- ----- -0.173 RESID 49 (T): ----- -0.005 ----- ----- ----- -0.096 RESID 50 (D): ----- 0.105 ----- ----- ----- -0.357 RESID 51 (A): ----- 0.071 ----- ----- ----- -0.291 RESID 52 (N): ----- 0.138 ----- ----- ----- 0.055 RESID 53 (I): ----- -0.167 ----- ----- ----- -0.999 RESID 54 (K): ----- 0.054 ----- ----- ----- 0.967 RESID 55 (K): ----- -0.320 ----- ----- ----- -0.037 RESID 56 (N): ----- -0.514 ----- ----- ----- -0.885 RESID 57 (V): ----- -0.034 ----- ----- ----- -0.430 RESID 58 (L): ----- 0.389 ----- ----- ----- 0.389 RESID 59 (W): ----- ----- ----- ----- ----- -0.444 RESID 60 (D): ----- -0.024 ----- ----- ----- 1.660 RESID 61 (E): ----- -0.681 ----- ----- ----- 1.156 RESID 62 (N): ----- -0.012 ----- ----- ----- -0.400 RESID 63 (N): ----- -0.059 ----- ----- ----- 1.064 RESID 64 (M): ----- 0.297 ----- ----- ----- 0.107 RESID 65 (S): ----- -0.544 ----- ----- ----- -0.029 RESID 66 (E): ----- -0.179 ----- ----- ----- 0.062 RESID 67 (Y): ----- 0.084 ----- ----- ----- 0.909 RESID 68 (L): ----- -0.124 ----- ----- ----- 0.471 RESID 69 (T): ----- -0.113 ----- ----- ----- -0.128 RESID 70 (N): ----- 0.147 ----- ----- ----- -0.748 RESID 71 (H): ----- 6.849 ----- ----- ----- 2.163 RESID 72 (A): ----- 2.017 ----- ----- ----- 2.230 RESID 73 (K): ----- 0.410 ----- ----- ----- 0.411 RESID 74 (Y): ----- -0.487 ----- ----- ----- 0.335 RESID 75 (I): ----- 0.347 ----- ----- ----- 2.364 RESID 76 (P): ----- 1.229 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.924 RESID 78 (T): ----- 1.692 ----- ----- ----- 1.161 RESID 79 (K): ----- ----- ----- ----- ----- -0.292 RESID 80 (M): ----- -0.037 ----- ----- ----- 0.362 RESID 81 (A): ----- 0.710 ----- ----- ----- -0.575 RESID 82 (F): ----- -0.084 ----- ----- ----- 1.612 RESID 85 (L): ----- -0.632 ----- ----- ----- 0.004 RESID 86 (K): ----- -0.126 ----- ----- ----- 0.319 RESID 87 (K): ----- 0.078 ----- ----- ----- 0.253 RESID 88 (E): ----- -0.675 ----- ----- ----- -0.665 RESID 89 (K): ----- -0.188 ----- ----- ----- 0.387 RESID 90 (D): ----- -0.377 ----- ----- ----- -1.676 RESID 91 (R): ----- -0.528 ----- ----- ----- -0.535 RESID 92 (N): ----- -0.809 ----- ----- ----- -0.154 RESID 93 (D): ----- -0.513 ----- ----- ----- 0.078 RESID 94 (L): ----- -0.507 ----- ----- ----- -0.236 RESID 95 (I): ----- -0.867 ----- ----- ----- 1.037 RESID 96 (T): ----- -0.350 ----- ----- ----- -0.245 RESID 97 (Y): ----- -0.299 ----- ----- ----- -0.142 RESID 98 (L): ----- -0.376 ----- ----- ----- 0.969 RESID 99 (K): ----- -0.191 ----- ----- ----- -0.164 RESID 100 (K): ----- 0.184 ----- ----- ----- -0.960 RESID 101 (A): ----- -0.068 ----- ----- ----- 0.533 RESID 102 (T): ----- ----- ----- ----- ----- -1.437 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.280 ppm Count: 105 Average Difference: 0.064 +/- 1.285 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: 0.929 ppm Count: 96 Average Difference: -0.230 +/- 0.905 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.808 -0.530 RESID -3 (F): H 7.737 7.737 7.962 -0.225 RESID -2 (K): HA 3.792 3.792 4.317 -0.525 RESID -2 (K): H 6.597 6.597 8.624 -2.027 RESID 2 (S): HA 3.982 3.982 4.821 -0.839 RESID 2 (S): H 9.365 9.365 8.276 1.089 RESID 3 (A): HA 4.116 4.116 4.192 -0.076 RESID 3 (A): H 8.961 8.961 8.901 0.060 RESID 4 (K): HA 4.325 4.325 3.998 0.327 RESID 4 (K): H 8.198 8.198 8.551 -0.353 RESID 5 (K): HA 4.032 4.032 4.172 -0.140 RESID 5 (K): H 7.710 7.710 7.785 -0.075 RESID 6 (G): H 8.619 8.619 7.903 0.716 RESID 7 (A): HA 2.184 2.184 3.051 -0.867 RESID 7 (A): H 7.907 7.907 8.373 -0.466 RESID 8 (T): HA 4.095 4.095 4.018 0.077 RESID 8 (T): H 7.159 7.159 7.539 -0.380 RESID 9 (L): HA 3.744 3.744 4.142 -0.398 RESID 9 (L): H 7.867 7.867 8.281 -0.414 RESID 10 (F): HA 3.778 3.778 4.195 -0.417 RESID 10 (F): H 8.400 8.400 7.702 0.698 RESID 11 (K): HA 4.240 4.240 4.138 0.102 RESID 11 (K): H 8.101 8.101 7.578 0.523 RESID 12 (T): HA 4.240 4.240 4.368 -0.128 RESID 12 (T): H 7.740 7.740 8.130 -0.390 RESID 13 (R): HA 4.557 4.557 4.497 0.060 RESID 13 (R): H 8.200 8.200 7.555 0.645 RESID 14 (C): HA 1.474 1.474 4.312 -2.838 RESID 14 (C): H 7.743 7.743 7.735 0.008 RESID 15 (L): HA 6.244 6.244 4.346 1.898 RESID 15 (L): H 8.143 8.143 7.785 0.358 RESID 16 (Q): HA 4.832 4.832 4.120 0.712 RESID 16 (Q): H 9.961 9.961 7.862 2.099 RESID 17 (C): HA 5.661 5.661 4.665 0.996 RESID 17 (C): H 9.961 9.961 7.534 2.427 RESID 18 (H): HA 8.523 8.523 4.918 3.605 RESID 18 (H): H 10.592 10.592 8.680 1.912 RESID 19 (T): HA 6.076 6.076 4.651 1.425 RESID 19 (T): H 10.271 10.271 8.431 1.840 RESID 20 (V): HA 4.851 4.851 3.669 1.182 RESID 20 (V): H 9.167 9.167 8.557 0.610 RESID 21 (E): HA 4.468 4.468 4.001 0.467 RESID 21 (E): H 9.353 9.353 7.836 1.517 RESID 22 (K): HA 3.797 3.797 4.370 -0.573 RESID 22 (K): H 9.566 9.566 8.517 1.049 RESID 23 (G): H 9.546 9.546 8.812 0.734 RESID 24 (G): H 8.353 8.353 7.455 0.898 RESID 25 (P): HA 4.557 4.557 4.117 0.440 RESID 26 (H): HA 4.856 4.856 4.387 0.469 RESID 27 (K): H 8.395 8.395 8.292 0.103 RESID 28 (V): HA 3.315 3.315 3.898 -0.583 RESID 28 (V): H 7.759 7.759 8.040 -0.281 RESID 29 (G): H 7.665 7.665 7.465 0.200 RESID 30 (P): HA 3.934 3.934 4.627 -0.693 RESID 31 (N): HA 6.160 6.160 5.187 0.973 RESID 31 (N): H 9.976 9.976 8.671 1.305 RESID 32 (L): HA 4.760 4.760 4.679 0.081 RESID 32 (L): H 9.635 9.635 8.471 1.164 RESID 33 (H): HA 4.285 4.285 4.173 0.112 RESID 33 (H): H 7.334 7.334 8.633 -1.299 RESID 34 (G): H 9.079 9.079 8.444 0.635 RESID 35 (I): HA 3.604 3.604 4.059 -0.455 RESID 35 (I): H 7.151 7.151 8.149 -0.998 RESID 36 (F): HA 4.144 4.144 4.268 -0.124 RESID 36 (F): H 7.787 7.787 8.451 -0.664 RESID 37 (G): H 8.679 8.679 7.436 1.243 RESID 38 (R): H 7.793 7.793 8.130 -0.337 RESID 39 (H): HA 5.100 5.100 4.638 0.462 RESID 39 (H): H 8.030 8.030 8.734 -0.704 RESID 40 (S): HA 4.374 4.374 4.333 0.041 RESID 40 (S): H 8.708 8.708 7.655 1.053 RESID 41 (G): H 8.616 8.616 7.957 0.659 RESID 42 (Q): HA 4.251 4.251 4.622 -0.371 RESID 42 (Q): H 7.900 7.900 7.666 0.234 RESID 43 (A): HA 4.136 4.136 4.663 -0.527 RESID 43 (A): H 8.191 8.191 8.586 -0.395 RESID 44 (E): HA 4.145 4.145 4.026 0.119 RESID 44 (E): H 8.663 8.663 8.758 -0.095 RESID 45 (G): H 7.154 7.154 8.563 -1.409 RESID 46 (Y): HA 3.699 3.699 4.344 -0.645 RESID 46 (Y): H 6.933 6.933 7.312 -0.379 RESID 47 (S): HA 4.100 4.100 4.189 -0.089 RESID 48 (Y): HA 4.111 4.111 4.027 0.084 RESID 48 (Y): H 7.563 7.563 8.316 -0.753 RESID 49 (T): HA 4.265 4.265 4.322 -0.057 RESID 49 (T): H 7.989 7.989 8.099 -0.110 RESID 50 (D): HA 4.316 4.316 4.233 0.083 RESID 50 (D): H 8.714 8.714 9.029 -0.315 RESID 51 (A): HA 4.120 4.120 4.064 0.056 RESID 51 (A): H 8.127 8.127 8.437 -0.310 RESID 52 (N): HA 4.659 4.659 4.511 0.148 RESID 52 (N): H 8.407 8.407 8.360 0.047 RESID 53 (I): HA 3.697 3.697 3.814 -0.117 RESID 53 (I): H 7.643 7.643 8.353 -0.710 RESID 54 (K): HA 4.106 4.106 4.052 0.054 RESID 54 (K): H 8.948 8.948 7.812 1.136 RESID 55 (K): HA 4.036 4.036 4.277 -0.241 RESID 55 (K): H 7.419 7.419 7.539 -0.120 RESID 56 (N): HA 4.301 4.301 4.737 -0.436 RESID 56 (N): H 7.414 7.414 8.407 -0.993 RESID 57 (V): HA 3.968 3.968 4.078 -0.110 RESID 57 (V): H 7.776 7.776 8.095 -0.319 RESID 58 (L): HA 3.782 3.782 3.189 0.593 RESID 58 (L): H 8.402 8.402 7.863 0.539 RESID 59 (W): H 7.766 7.766 7.984 -0.218 RESID 60 (D): HA 4.772 4.772 4.817 -0.045 RESID 60 (D): H 9.950 9.950 8.319 1.631 RESID 61 (E): HA 3.300 3.300 3.704 -0.404 RESID 61 (E): H 10.010 10.010 8.953 1.057 RESID 62 (N): HA 4.567 4.567 4.445 0.122 RESID 62 (N): H 8.207 8.207 8.517 -0.310 RESID 63 (N): HA 4.463 4.463 4.440 0.023 RESID 63 (N): H 9.442 9.442 8.089 1.353 RESID 64 (M): HA 4.330 4.330 3.928 0.402 RESID 64 (M): H 8.891 8.891 8.683 0.208 RESID 65 (S): HA 3.572 3.572 4.119 -0.547 RESID 65 (S): H 7.660 7.660 7.767 -0.107 RESID 66 (E): HA 3.910 3.910 4.059 -0.149 RESID 66 (E): H 7.657 7.657 7.587 0.070 RESID 67 (Y): HA 4.396 4.396 4.194 0.202 RESID 67 (Y): H 8.935 8.935 7.286 1.649 RESID 68 (L): HA 3.752 3.752 3.878 -0.126 RESID 68 (L): H 8.189 8.189 8.375 -0.186 RESID 69 (T): HA 3.851 3.851 3.991 -0.140 RESID 69 (T): H 7.421 7.421 7.552 -0.131 RESID 70 (N): HA 5.002 5.002 4.792 0.210 RESID 70 (N): H 6.632 6.632 7.769 -1.137 RESID 71 (H): HA 10.271 10.271 4.335 5.936 RESID 71 (H): H 11.262 11.262 8.611 2.651 RESID 72 (A): HA 6.225 6.225 4.523 1.702 RESID 72 (A): H 9.567 9.567 7.880 1.687 RESID 73 (K): HA 4.461 4.461 3.969 0.492 RESID 73 (K): H 8.017 8.017 8.231 -0.214 RESID 74 (Y): HA 4.213 4.213 4.368 -0.155 RESID 74 (Y): H 8.270 8.270 8.110 0.160 RESID 75 (I): HA 4.755 4.755 4.631 0.124 RESID 75 (I): H 9.605 9.605 7.890 1.715 RESID 76 (P): HA 5.515 5.515 4.430 1.085 RESID 77 (G): H 9.364 9.364 8.478 0.886 RESID 78 (T): HA 5.970 5.970 4.435 1.535 RESID 78 (T): H 8.938 8.938 8.036 0.902 RESID 79 (K): H 8.058 8.058 8.433 -0.375 RESID 80 (M): HA 4.582 4.582 4.695 -0.113 RESID 80 (M): H 8.681 8.681 8.340 0.341 RESID 81 (A): HA 5.162 5.162 4.393 0.769 RESID 81 (A): H 8.014 8.014 8.606 -0.592 RESID 82 (F): HA 4.424 4.424 4.687 -0.263 RESID 82 (F): H 8.708 8.708 7.897 0.811 RESID 85 (L): HA 3.992 3.992 4.588 -0.596 RESID 85 (L): H 8.409 8.409 8.983 -0.574 RESID 86 (K): HA 3.970 3.970 4.073 -0.103 RESID 86 (K): H 8.165 8.165 8.245 -0.080 RESID 87 (K): HA 4.325 4.325 4.225 0.100 RESID 87 (K): H 8.256 8.256 7.792 0.464 RESID 88 (E): HA 3.335 3.335 3.984 -0.649 RESID 88 (E): H 8.436 8.436 9.057 -0.621 RESID 89 (K): HA 3.840 3.840 3.998 -0.158 RESID 89 (K): H 8.711 8.711 8.342 0.369 RESID 90 (D): HA 4.062 4.062 4.443 -0.381 RESID 90 (D): H 6.317 6.317 7.942 -1.625 RESID 91 (R): HA 3.416 3.416 3.943 -0.527 RESID 91 (R): H 7.422 7.422 7.827 -0.405 RESID 92 (N): HA 3.838 3.838 4.647 -0.809 RESID 92 (N): H 8.486 8.486 8.722 -0.236 RESID 93 (D): HA 4.019 4.019 4.514 -0.495 RESID 93 (D): H 8.620 8.620 8.239 0.381 RESID 94 (L): HA 3.636 3.636 4.057 -0.421 RESID 94 (L): H 8.189 8.189 8.435 -0.246 RESID 95 (I): HA 2.826 2.826 3.647 -0.821 RESID 95 (I): H 8.672 8.672 7.964 0.708 RESID 96 (T): HA 3.825 3.825 4.199 -0.374 RESID 96 (T): H 7.928 7.928 8.010 -0.082 RESID 97 (Y): HA 3.981 3.981 4.314 -0.333 RESID 97 (Y): H 7.499 7.499 7.836 -0.337 RESID 98 (L): HA 2.939 2.939 3.403 -0.464 RESID 98 (L): H 8.853 8.853 8.861 -0.008 RESID 99 (K): HA 3.286 3.286 3.626 -0.340 RESID 99 (K): H 8.294 8.294 8.383 -0.089 RESID 100 (K): HA 4.117 4.117 3.937 0.180 RESID 100 (K): H 6.365 6.365 7.249 -0.884 RESID 101 (A): HA 3.883 3.883 3.998 -0.115 RESID 101 (A): H 8.188 8.188 7.460 0.728 RESID 102 (T): H 6.404 6.404 7.759 -1.355 N HA C CA CB H RESID -2 (K): ----- -0.525 ----- ----- ----- -2.027 RESID 2 (S): ----- -0.839 ----- ----- ----- 1.089 RESID 3 (A): ----- -0.076 ----- ----- ----- 0.060 RESID 4 (K): ----- 0.327 ----- ----- ----- -0.353 RESID 5 (K): ----- -0.140 ----- ----- ----- -0.075 RESID 6 (G): ----- ----- ----- ----- ----- 0.716 RESID 7 (A): ----- -0.867 ----- ----- ----- -0.466 RESID 8 (T): ----- 0.077 ----- ----- ----- -0.380 RESID 9 (L): ----- -0.398 ----- ----- ----- -0.414 RESID 10 (F): ----- -0.417 ----- ----- ----- 0.698 RESID 11 (K): ----- 0.102 ----- ----- ----- 0.523 RESID 12 (T): ----- -0.128 ----- ----- ----- -0.390 RESID 13 (R): ----- 0.060 ----- ----- ----- 0.645 RESID 14 (C): ----- -2.838 ----- ----- ----- 0.008 RESID 15 (L): ----- 1.898 ----- ----- ----- 0.358 RESID 16 (Q): ----- 0.712 ----- ----- ----- 2.099 RESID 17 (C): ----- 0.996 ----- ----- ----- 2.427 RESID 18 (H): ----- 3.605 ----- ----- ----- 1.912 RESID 19 (T): ----- 1.425 ----- ----- ----- 1.840 RESID 20 (V): ----- 1.182 ----- ----- ----- 0.610 RESID 21 (E): ----- 0.467 ----- ----- ----- 1.517 RESID 22 (K): ----- -0.573 ----- ----- ----- 1.049 RESID 23 (G): ----- ----- ----- ----- ----- 0.734 RESID 24 (G): ----- ----- ----- ----- ----- 0.898 RESID 25 (P): ----- 0.440 ----- ----- ----- ----- RESID 26 (H): ----- 0.469 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.103 RESID 28 (V): ----- -0.583 ----- ----- ----- -0.281 RESID 29 (G): ----- ----- ----- ----- ----- 0.200 RESID 30 (P): ----- -0.693 ----- ----- ----- ----- RESID 31 (N): ----- 0.973 ----- ----- ----- 1.305 RESID 32 (L): ----- 0.081 ----- ----- ----- 1.164 RESID 33 (H): ----- 0.112 ----- ----- ----- -1.299 RESID 34 (G): ----- ----- ----- ----- ----- 0.635 RESID 35 (I): ----- -0.455 ----- ----- ----- -0.998 RESID 36 (F): ----- -0.124 ----- ----- ----- -0.664 RESID 37 (G): ----- ----- ----- ----- ----- 1.243 RESID 38 (R): ----- ----- ----- ----- ----- -0.337 RESID 39 (H): ----- 0.462 ----- ----- ----- -0.704 RESID 40 (S): ----- 0.041 ----- ----- ----- 1.053 RESID 41 (G): ----- ----- ----- ----- ----- 0.659 RESID 42 (Q): ----- -0.371 ----- ----- ----- 0.234 RESID 43 (A): ----- -0.527 ----- ----- ----- -0.395 RESID 44 (E): ----- 0.119 ----- ----- ----- -0.095 RESID 45 (G): ----- ----- ----- ----- ----- -1.409 RESID 46 (Y): ----- -0.645 ----- ----- ----- -0.379 RESID 47 (S): ----- -0.089 ----- ----- ----- ----- RESID 48 (Y): ----- 0.084 ----- ----- ----- -0.753 RESID 49 (T): ----- -0.057 ----- ----- ----- -0.110 RESID 50 (D): ----- 0.083 ----- ----- ----- -0.315 RESID 51 (A): ----- 0.056 ----- ----- ----- -0.310 RESID 52 (N): ----- 0.148 ----- ----- ----- 0.047 RESID 53 (I): ----- -0.117 ----- ----- ----- -0.710 RESID 54 (K): ----- 0.054 ----- ----- ----- 1.136 RESID 55 (K): ----- -0.241 ----- ----- ----- -0.120 RESID 56 (N): ----- -0.436 ----- ----- ----- -0.993 RESID 57 (V): ----- -0.110 ----- ----- ----- -0.319 RESID 58 (L): ----- 0.593 ----- ----- ----- 0.539 RESID 59 (W): ----- ----- ----- ----- ----- -0.218 RESID 60 (D): ----- -0.045 ----- ----- ----- 1.631 RESID 61 (E): ----- -0.404 ----- ----- ----- 1.057 RESID 62 (N): ----- 0.122 ----- ----- ----- -0.310 RESID 63 (N): ----- 0.023 ----- ----- ----- 1.353 RESID 64 (M): ----- 0.402 ----- ----- ----- 0.208 RESID 65 (S): ----- -0.547 ----- ----- ----- -0.107 RESID 66 (E): ----- -0.149 ----- ----- ----- 0.070 RESID 67 (Y): ----- 0.202 ----- ----- ----- 1.649 RESID 68 (L): ----- -0.126 ----- ----- ----- -0.186 RESID 69 (T): ----- -0.140 ----- ----- ----- -0.131 RESID 70 (N): ----- 0.210 ----- ----- ----- -1.137 RESID 71 (H): ----- 5.936 ----- ----- ----- 2.651 RESID 72 (A): ----- 1.702 ----- ----- ----- 1.687 RESID 73 (K): ----- 0.492 ----- ----- ----- -0.214 RESID 74 (Y): ----- -0.155 ----- ----- ----- 0.160 RESID 75 (I): ----- 0.124 ----- ----- ----- 1.715 RESID 76 (P): ----- 1.085 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.886 RESID 78 (T): ----- 1.535 ----- ----- ----- 0.902 RESID 79 (K): ----- ----- ----- ----- ----- -0.375 RESID 80 (M): ----- -0.113 ----- ----- ----- 0.341 RESID 81 (A): ----- 0.769 ----- ----- ----- -0.592 RESID 82 (F): ----- -0.263 ----- ----- ----- 0.811 RESID 85 (L): ----- -0.596 ----- ----- ----- -0.574 RESID 86 (K): ----- -0.103 ----- ----- ----- -0.080 RESID 87 (K): ----- 0.100 ----- ----- ----- 0.464 RESID 88 (E): ----- -0.649 ----- ----- ----- -0.621 RESID 89 (K): ----- -0.158 ----- ----- ----- 0.369 RESID 90 (D): ----- -0.381 ----- ----- ----- -1.625 RESID 91 (R): ----- -0.527 ----- ----- ----- -0.405 RESID 92 (N): ----- -0.809 ----- ----- ----- -0.236 RESID 93 (D): ----- -0.495 ----- ----- ----- 0.381 RESID 94 (L): ----- -0.421 ----- ----- ----- -0.246 RESID 95 (I): ----- -0.821 ----- ----- ----- 0.708 RESID 96 (T): ----- -0.374 ----- ----- ----- -0.082 RESID 97 (Y): ----- -0.333 ----- ----- ----- -0.337 RESID 98 (L): ----- -0.464 ----- ----- ----- -0.008 RESID 99 (K): ----- -0.340 ----- ----- ----- -0.089 RESID 100 (K): ----- 0.180 ----- ----- ----- -0.884 RESID 101 (A): ----- -0.115 ----- ----- ----- 0.728 RESID 102 (T): ----- ----- ----- ----- ----- -1.355 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.239 ppm Count: 105 Average Difference: 0.063 +/- 1.244 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: 0.917 ppm Count: 96 Average Difference: -0.197 +/- 0.900 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.857 -0.579 RESID -3 (F): H 7.737 7.737 8.121 -0.384 RESID -2 (K): HA 3.792 3.792 4.278 -0.486 RESID -2 (K): H 6.597 6.597 8.584 -1.987 RESID 2 (S): HA 3.982 3.982 4.800 -0.818 RESID 2 (S): H 9.365 9.365 8.806 0.559 RESID 3 (A): HA 4.116 4.116 4.152 -0.036 RESID 3 (A): H 8.961 8.961 8.785 0.176 RESID 4 (K): HA 4.325 4.325 3.991 0.334 RESID 4 (K): H 8.198 8.198 8.405 -0.207 RESID 5 (K): HA 4.032 4.032 4.120 -0.088 RESID 5 (K): H 7.710 7.710 7.728 -0.018 RESID 6 (G): H 8.619 8.619 7.941 0.678 RESID 7 (A): HA 2.184 2.184 3.396 -1.212 RESID 7 (A): H 7.907 7.907 8.180 -0.273 RESID 8 (T): HA 4.095 4.095 4.010 0.085 RESID 8 (T): H 7.159 7.159 7.570 -0.411 RESID 9 (L): HA 3.744 3.744 4.099 -0.355 RESID 9 (L): H 7.867 7.867 7.866 0.001 RESID 10 (F): HA 3.778 3.778 4.186 -0.408 RESID 10 (F): H 8.400 8.400 7.831 0.569 RESID 11 (K): HA 4.240 4.240 4.184 0.056 RESID 11 (K): H 8.101 8.101 7.636 0.465 RESID 12 (T): HA 4.240 4.240 4.383 -0.143 RESID 12 (T): H 7.740 7.740 8.044 -0.304 RESID 13 (R): HA 4.557 4.557 4.485 0.072 RESID 13 (R): H 8.200 8.200 7.647 0.553 RESID 14 (C): HA 1.474 1.474 4.316 -2.842 RESID 14 (C): H 7.743 7.743 7.761 -0.018 RESID 15 (L): HA 6.244 6.244 4.345 1.899 RESID 15 (L): H 8.143 8.143 7.658 0.485 RESID 16 (Q): HA 4.832 4.832 4.085 0.747 RESID 16 (Q): H 9.961 9.961 7.762 2.199 RESID 17 (C): HA 5.661 5.661 4.679 0.982 RESID 17 (C): H 9.961 9.961 7.529 2.432 RESID 18 (H): HA 8.523 8.523 4.872 3.651 RESID 18 (H): H 10.592 10.592 8.623 1.969 RESID 19 (T): HA 6.076 6.076 4.693 1.383 RESID 19 (T): H 10.271 10.271 8.571 1.700 RESID 20 (V): HA 4.851 4.851 3.841 1.010 RESID 20 (V): H 9.167 9.167 8.384 0.783 RESID 21 (E): HA 4.468 4.468 4.028 0.440 RESID 21 (E): H 9.353 9.353 7.704 1.649 RESID 22 (K): HA 3.797 3.797 4.261 -0.464 RESID 22 (K): H 9.566 9.566 8.314 1.252 RESID 23 (G): H 9.546 9.546 8.759 0.787 RESID 24 (G): H 8.353 8.353 7.853 0.500 RESID 25 (P): HA 4.557 4.557 4.149 0.408 RESID 26 (H): HA 4.856 4.856 4.398 0.458 RESID 27 (K): H 8.395 8.395 8.324 0.071 RESID 28 (V): HA 3.315 3.315 4.081 -0.766 RESID 28 (V): H 7.759 7.759 8.025 -0.266 RESID 29 (G): H 7.665 7.665 7.806 -0.141 RESID 30 (P): HA 3.934 3.934 4.472 -0.538 RESID 31 (N): HA 6.160 6.160 5.041 1.119 RESID 31 (N): H 9.976 9.976 8.351 1.625 RESID 32 (L): HA 4.760 4.760 4.606 0.154 RESID 32 (L): H 9.635 9.635 7.960 1.675 RESID 33 (H): HA 4.285 4.285 4.328 -0.043 RESID 33 (H): H 7.334 7.334 8.687 -1.353 RESID 34 (G): H 9.079 9.079 8.301 0.778 RESID 35 (I): HA 3.604 3.604 4.492 -0.888 RESID 35 (I): H 7.151 7.151 7.352 -0.201 RESID 36 (F): HA 4.144 4.144 4.155 -0.011 RESID 36 (F): H 7.787 7.787 8.138 -0.351 RESID 37 (G): H 8.679 8.679 8.072 0.607 RESID 38 (R): H 7.793 7.793 7.803 -0.010 RESID 39 (H): HA 5.100 5.100 4.633 0.467 RESID 39 (H): H 8.030 8.030 8.529 -0.499 RESID 40 (S): HA 4.374 4.374 4.165 0.209 RESID 40 (S): H 8.708 8.708 7.839 0.869 RESID 41 (G): H 8.616 8.616 8.484 0.132 RESID 42 (Q): HA 4.251 4.251 4.625 -0.374 RESID 42 (Q): H 7.900 7.900 7.782 0.118 RESID 43 (A): HA 4.136 4.136 4.726 -0.590 RESID 43 (A): H 8.191 8.191 8.537 -0.346 RESID 44 (E): HA 4.145 4.145 4.169 -0.024 RESID 44 (E): H 8.663 8.663 9.002 -0.339 RESID 45 (G): H 7.154 7.154 8.688 -1.534 RESID 46 (Y): HA 3.699 3.699 4.456 -0.757 RESID 46 (Y): H 6.933 6.933 7.526 -0.593 RESID 47 (S): HA 4.100 4.100 4.105 -0.005 RESID 48 (Y): HA 4.111 4.111 4.024 0.087 RESID 48 (Y): H 7.563 7.563 8.058 -0.495 RESID 49 (T): HA 4.265 4.265 4.307 -0.042 RESID 49 (T): H 7.989 7.989 8.204 -0.215 RESID 50 (D): HA 4.316 4.316 4.217 0.099 RESID 50 (D): H 8.714 8.714 9.046 -0.332 RESID 51 (A): HA 4.120 4.120 4.083 0.037 RESID 51 (A): H 8.127 8.127 8.281 -0.154 RESID 52 (N): HA 4.659 4.659 4.533 0.126 RESID 52 (N): H 8.407 8.407 8.260 0.147 RESID 53 (I): HA 3.697 3.697 3.843 -0.146 RESID 53 (I): H 7.643 7.643 8.638 -0.995 RESID 54 (K): HA 4.106 4.106 4.067 0.039 RESID 54 (K): H 8.948 8.948 7.909 1.039 RESID 55 (K): HA 4.036 4.036 4.361 -0.325 RESID 55 (K): H 7.419 7.419 7.443 -0.024 RESID 56 (N): HA 4.301 4.301 4.977 -0.676 RESID 56 (N): H 7.414 7.414 8.494 -1.080 RESID 57 (V): HA 3.968 3.968 4.022 -0.054 RESID 57 (V): H 7.776 7.776 8.280 -0.504 RESID 58 (L): HA 3.782 3.782 3.503 0.279 RESID 58 (L): H 8.402 8.402 8.070 0.332 RESID 59 (W): H 7.766 7.766 7.856 -0.090 RESID 60 (D): HA 4.772 4.772 4.942 -0.170 RESID 60 (D): H 9.950 9.950 8.419 1.531 RESID 61 (E): HA 3.300 3.300 3.994 -0.694 RESID 61 (E): H 10.010 10.010 9.037 0.973 RESID 62 (N): HA 4.567 4.567 4.536 0.031 RESID 62 (N): H 8.207 8.207 8.424 -0.217 RESID 63 (N): HA 4.463 4.463 4.465 -0.002 RESID 63 (N): H 9.442 9.442 8.053 1.389 RESID 64 (M): HA 4.330 4.330 4.076 0.254 RESID 64 (M): H 8.891 8.891 8.777 0.114 RESID 65 (S): HA 3.572 3.572 4.143 -0.571 RESID 65 (S): H 7.660 7.660 7.873 -0.213 RESID 66 (E): HA 3.910 3.910 4.145 -0.235 RESID 66 (E): H 7.657 7.657 7.661 -0.004 RESID 67 (Y): HA 4.396 4.396 4.214 0.182 RESID 67 (Y): H 8.935 8.935 7.581 1.354 RESID 68 (L): HA 3.752 3.752 3.694 0.058 RESID 68 (L): H 8.189 8.189 7.900 0.289 RESID 69 (T): HA 3.851 3.851 3.976 -0.125 RESID 69 (T): H 7.421 7.421 7.462 -0.041 RESID 70 (N): HA 5.002 5.002 4.855 0.147 RESID 70 (N): H 6.632 6.632 7.585 -0.953 RESID 71 (H): HA 10.271 10.271 3.545 6.726 RESID 71 (H): H 11.262 11.262 8.280 2.982 RESID 72 (A): HA 6.225 6.225 4.229 1.996 RESID 72 (A): H 9.567 9.567 7.269 2.298 RESID 73 (K): HA 4.461 4.461 3.928 0.533 RESID 73 (K): H 8.017 8.017 7.598 0.419 RESID 74 (Y): HA 4.213 4.213 4.489 -0.276 RESID 74 (Y): H 8.270 8.270 8.203 0.067 RESID 75 (I): HA 4.755 4.755 4.548 0.207 RESID 75 (I): H 9.605 9.605 7.210 2.395 RESID 76 (P): HA 5.515 5.515 4.479 1.036 RESID 77 (G): H 9.364 9.364 8.764 0.600 RESID 78 (T): HA 5.970 5.970 4.454 1.516 RESID 78 (T): H 8.938 8.938 7.789 1.149 RESID 79 (K): H 8.058 8.058 8.557 -0.499 RESID 80 (M): HA 4.582 4.582 4.612 -0.030 RESID 80 (M): H 8.681 8.681 8.239 0.442 RESID 81 (A): HA 5.162 5.162 4.355 0.807 RESID 81 (A): H 8.014 8.014 8.692 -0.678 RESID 82 (F): HA 4.424 4.424 4.680 -0.256 RESID 82 (F): H 8.708 8.708 8.008 0.700 RESID 85 (L): HA 3.992 3.992 4.465 -0.473 RESID 85 (L): H 8.409 8.409 8.759 -0.350 RESID 86 (K): HA 3.970 3.970 3.936 0.034 RESID 86 (K): H 8.165 8.165 8.197 -0.032 RESID 87 (K): HA 4.325 4.325 4.127 0.198 RESID 87 (K): H 8.256 8.256 7.647 0.609 RESID 88 (E): HA 3.335 3.335 4.042 -0.707 RESID 88 (E): H 8.436 8.436 9.054 -0.618 RESID 89 (K): HA 3.840 3.840 4.029 -0.189 RESID 89 (K): H 8.711 8.711 8.396 0.315 RESID 90 (D): HA 4.062 4.062 4.543 -0.481 RESID 90 (D): H 6.317 6.317 7.789 -1.472 RESID 91 (R): HA 3.416 3.416 3.848 -0.432 RESID 91 (R): H 7.422 7.422 7.793 -0.371 RESID 92 (N): HA 3.838 3.838 4.715 -0.877 RESID 92 (N): H 8.486 8.486 8.696 -0.210 RESID 93 (D): HA 4.019 4.019 4.511 -0.492 RESID 93 (D): H 8.620 8.620 7.796 0.824 RESID 94 (L): HA 3.636 3.636 4.142 -0.506 RESID 94 (L): H 8.189 8.189 8.299 -0.110 RESID 95 (I): HA 2.826 2.826 3.683 -0.857 RESID 95 (I): H 8.672 8.672 7.890 0.782 RESID 96 (T): HA 3.825 3.825 4.083 -0.259 RESID 96 (T): H 7.928 7.928 8.175 -0.247 RESID 97 (Y): HA 3.981 3.981 4.227 -0.246 RESID 97 (Y): H 7.499 7.499 7.785 -0.286 RESID 98 (L): HA 2.939 2.939 3.472 -0.533 RESID 98 (L): H 8.853 8.853 7.713 1.140 RESID 99 (K): HA 3.286 3.286 3.327 -0.041 RESID 99 (K): H 8.294 8.294 8.550 -0.256 RESID 100 (K): HA 4.117 4.117 4.112 0.005 RESID 100 (K): H 6.365 6.365 7.297 -0.932 RESID 101 (A): HA 3.883 3.883 3.983 -0.100 RESID 101 (A): H 8.188 8.188 7.347 0.841 RESID 102 (T): H 6.404 6.404 7.745 -1.341 N HA C CA CB H RESID -2 (K): ----- -0.486 ----- ----- ----- -1.987 RESID 2 (S): ----- -0.818 ----- ----- ----- 0.559 RESID 3 (A): ----- -0.036 ----- ----- ----- 0.176 RESID 4 (K): ----- 0.334 ----- ----- ----- -0.207 RESID 5 (K): ----- -0.088 ----- ----- ----- -0.018 RESID 6 (G): ----- ----- ----- ----- ----- 0.678 RESID 7 (A): ----- -1.212 ----- ----- ----- -0.273 RESID 8 (T): ----- 0.085 ----- ----- ----- -0.411 RESID 9 (L): ----- -0.355 ----- ----- ----- 0.001 RESID 10 (F): ----- -0.408 ----- ----- ----- 0.569 RESID 11 (K): ----- 0.056 ----- ----- ----- 0.465 RESID 12 (T): ----- -0.143 ----- ----- ----- -0.304 RESID 13 (R): ----- 0.072 ----- ----- ----- 0.553 RESID 14 (C): ----- -2.842 ----- ----- ----- -0.018 RESID 15 (L): ----- 1.899 ----- ----- ----- 0.485 RESID 16 (Q): ----- 0.747 ----- ----- ----- 2.199 RESID 17 (C): ----- 0.982 ----- ----- ----- 2.432 RESID 18 (H): ----- 3.651 ----- ----- ----- 1.969 RESID 19 (T): ----- 1.383 ----- ----- ----- 1.700 RESID 20 (V): ----- 1.010 ----- ----- ----- 0.783 RESID 21 (E): ----- 0.440 ----- ----- ----- 1.649 RESID 22 (K): ----- -0.464 ----- ----- ----- 1.252 RESID 23 (G): ----- ----- ----- ----- ----- 0.787 RESID 24 (G): ----- ----- ----- ----- ----- 0.500 RESID 25 (P): ----- 0.408 ----- ----- ----- ----- RESID 26 (H): ----- 0.458 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.071 RESID 28 (V): ----- -0.766 ----- ----- ----- -0.266 RESID 29 (G): ----- ----- ----- ----- ----- -0.141 RESID 30 (P): ----- -0.538 ----- ----- ----- ----- RESID 31 (N): ----- 1.119 ----- ----- ----- 1.625 RESID 32 (L): ----- 0.154 ----- ----- ----- 1.675 RESID 33 (H): ----- -0.043 ----- ----- ----- -1.353 RESID 34 (G): ----- ----- ----- ----- ----- 0.778 RESID 35 (I): ----- -0.888 ----- ----- ----- -0.201 RESID 36 (F): ----- -0.011 ----- ----- ----- -0.351 RESID 37 (G): ----- ----- ----- ----- ----- 0.607 RESID 38 (R): ----- ----- ----- ----- ----- -0.010 RESID 39 (H): ----- 0.467 ----- ----- ----- -0.499 RESID 40 (S): ----- 0.209 ----- ----- ----- 0.869 RESID 41 (G): ----- ----- ----- ----- ----- 0.132 RESID 42 (Q): ----- -0.374 ----- ----- ----- 0.118 RESID 43 (A): ----- -0.590 ----- ----- ----- -0.346 RESID 44 (E): ----- -0.024 ----- ----- ----- -0.339 RESID 45 (G): ----- ----- ----- ----- ----- -1.534 RESID 46 (Y): ----- -0.757 ----- ----- ----- -0.593 RESID 47 (S): ----- -0.005 ----- ----- ----- ----- RESID 48 (Y): ----- 0.087 ----- ----- ----- -0.495 RESID 49 (T): ----- -0.042 ----- ----- ----- -0.215 RESID 50 (D): ----- 0.099 ----- ----- ----- -0.332 RESID 51 (A): ----- 0.037 ----- ----- ----- -0.154 RESID 52 (N): ----- 0.126 ----- ----- ----- 0.147 RESID 53 (I): ----- -0.146 ----- ----- ----- -0.995 RESID 54 (K): ----- 0.039 ----- ----- ----- 1.039 RESID 55 (K): ----- -0.325 ----- ----- ----- -0.024 RESID 56 (N): ----- -0.676 ----- ----- ----- -1.080 RESID 57 (V): ----- -0.054 ----- ----- ----- -0.504 RESID 58 (L): ----- 0.279 ----- ----- ----- 0.332 RESID 59 (W): ----- ----- ----- ----- ----- -0.090 RESID 60 (D): ----- -0.170 ----- ----- ----- 1.531 RESID 61 (E): ----- -0.694 ----- ----- ----- 0.973 RESID 62 (N): ----- 0.031 ----- ----- ----- -0.217 RESID 63 (N): ----- -0.002 ----- ----- ----- 1.389 RESID 64 (M): ----- 0.254 ----- ----- ----- 0.114 RESID 65 (S): ----- -0.571 ----- ----- ----- -0.213 RESID 66 (E): ----- -0.235 ----- ----- ----- -0.004 RESID 67 (Y): ----- 0.182 ----- ----- ----- 1.354 RESID 68 (L): ----- 0.058 ----- ----- ----- 0.289 RESID 69 (T): ----- -0.125 ----- ----- ----- -0.041 RESID 70 (N): ----- 0.147 ----- ----- ----- -0.953 RESID 71 (H): ----- 6.726 ----- ----- ----- 2.982 RESID 72 (A): ----- 1.996 ----- ----- ----- 2.298 RESID 73 (K): ----- 0.533 ----- ----- ----- 0.419 RESID 74 (Y): ----- -0.276 ----- ----- ----- 0.067 RESID 75 (I): ----- 0.207 ----- ----- ----- 2.395 RESID 76 (P): ----- 1.036 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.600 RESID 78 (T): ----- 1.516 ----- ----- ----- 1.149 RESID 79 (K): ----- ----- ----- ----- ----- -0.499 RESID 80 (M): ----- -0.030 ----- ----- ----- 0.442 RESID 81 (A): ----- 0.807 ----- ----- ----- -0.678 RESID 82 (F): ----- -0.256 ----- ----- ----- 0.700 RESID 85 (L): ----- -0.473 ----- ----- ----- -0.350 RESID 86 (K): ----- 0.034 ----- ----- ----- -0.032 RESID 87 (K): ----- 0.198 ----- ----- ----- 0.609 RESID 88 (E): ----- -0.707 ----- ----- ----- -0.618 RESID 89 (K): ----- -0.189 ----- ----- ----- 0.315 RESID 90 (D): ----- -0.481 ----- ----- ----- -1.472 RESID 91 (R): ----- -0.432 ----- ----- ----- -0.371 RESID 92 (N): ----- -0.877 ----- ----- ----- -0.210 RESID 93 (D): ----- -0.492 ----- ----- ----- 0.824 RESID 94 (L): ----- -0.506 ----- ----- ----- -0.110 RESID 95 (I): ----- -0.857 ----- ----- ----- 0.782 RESID 96 (T): ----- -0.259 ----- ----- ----- -0.247 RESID 97 (Y): ----- -0.246 ----- ----- ----- -0.286 RESID 98 (L): ----- -0.533 ----- ----- ----- 1.140 RESID 99 (K): ----- -0.041 ----- ----- ----- -0.256 RESID 100 (K): ----- 0.005 ----- ----- ----- -0.932 RESID 101 (A): ----- -0.100 ----- ----- ----- 0.841 RESID 102 (T): ----- ----- ----- ----- ----- -1.341 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.296 ppm Count: 105 Average Difference: 0.076 +/- 1.300 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: 96 Average Difference: -0.244 +/- 0.925 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.579 -0.301 RESID -3 (F): H 7.737 7.737 7.890 -0.153 RESID -2 (K): HA 3.792 3.792 4.532 -0.740 RESID -2 (K): H 6.597 6.597 7.778 -1.181 RESID 2 (S): HA 3.982 3.982 4.821 -0.839 RESID 2 (S): H 9.365 9.365 8.853 0.512 RESID 3 (A): HA 4.116 4.116 4.118 -0.002 RESID 3 (A): H 8.961 8.961 8.732 0.229 RESID 4 (K): HA 4.325 4.325 3.964 0.361 RESID 4 (K): H 8.198 8.198 8.354 -0.156 RESID 5 (K): HA 4.032 4.032 4.143 -0.111 RESID 5 (K): H 7.710 7.710 7.562 0.148 RESID 6 (G): H 8.619 8.619 7.758 0.861 RESID 7 (A): HA 2.184 2.184 2.983 -0.799 RESID 7 (A): H 7.907 7.907 8.339 -0.432 RESID 8 (T): HA 4.095 4.095 4.034 0.061 RESID 8 (T): H 7.159 7.159 7.493 -0.334 RESID 9 (L): HA 3.744 3.744 4.116 -0.372 RESID 9 (L): H 7.867 7.867 8.210 -0.343 RESID 10 (F): HA 3.778 3.778 4.143 -0.365 RESID 10 (F): H 8.400 8.400 8.139 0.261 RESID 11 (K): HA 4.240 4.240 4.089 0.151 RESID 11 (K): H 8.101 8.101 7.687 0.414 RESID 12 (T): HA 4.240 4.240 4.351 -0.111 RESID 12 (T): H 7.740 7.740 7.976 -0.236 RESID 13 (R): HA 4.557 4.557 4.313 0.244 RESID 13 (R): H 8.200 8.200 7.484 0.716 RESID 14 (C): HA 1.474 1.474 4.207 -2.733 RESID 14 (C): H 7.743 7.743 7.913 -0.170 RESID 15 (L): HA 6.244 6.244 4.148 2.096 RESID 15 (L): H 8.143 8.143 7.968 0.175 RESID 16 (Q): HA 4.832 4.832 4.014 0.818 RESID 16 (Q): H 9.961 9.961 7.825 2.136 RESID 17 (C): HA 5.661 5.661 4.639 1.022 RESID 17 (C): H 9.961 9.961 7.477 2.484 RESID 18 (H): HA 8.523 8.523 4.837 3.686 RESID 18 (H): H 10.592 10.592 8.631 1.961 RESID 19 (T): HA 6.076 6.076 4.756 1.320 RESID 19 (T): H 10.271 10.271 8.531 1.740 RESID 20 (V): HA 4.851 4.851 3.642 1.209 RESID 20 (V): H 9.167 9.167 8.627 0.540 RESID 21 (E): HA 4.468 4.468 4.054 0.414 RESID 21 (E): H 9.353 9.353 7.935 1.418 RESID 22 (K): HA 3.797 3.797 4.276 -0.479 RESID 22 (K): H 9.566 9.566 8.721 0.845 RESID 23 (G): H 9.546 9.546 7.574 1.972 RESID 24 (G): H 8.353 8.353 7.531 0.822 RESID 25 (P): HA 4.557 4.557 4.070 0.487 RESID 26 (H): HA 4.856 4.856 4.450 0.406 RESID 27 (K): H 8.395 8.395 8.168 0.227 RESID 28 (V): HA 3.315 3.315 4.147 -0.832 RESID 28 (V): H 7.759 7.759 8.304 -0.545 RESID 29 (G): H 7.665 7.665 7.784 -0.119 RESID 30 (P): HA 3.934 3.934 4.138 -0.204 RESID 31 (N): HA 6.160 6.160 4.496 1.664 RESID 31 (N): H 9.976 9.976 8.369 1.607 RESID 32 (L): HA 4.760 4.760 4.649 0.111 RESID 32 (L): H 9.635 9.635 8.606 1.029 RESID 33 (H): HA 4.285 4.285 4.225 0.060 RESID 33 (H): H 7.334 7.334 8.646 -1.312 RESID 34 (G): H 9.079 9.079 8.692 0.387 RESID 35 (I): HA 3.604 3.604 4.229 -0.625 RESID 35 (I): H 7.151 7.151 7.725 -0.574 RESID 36 (F): HA 4.144 4.144 4.204 -0.060 RESID 36 (F): H 7.787 7.787 8.004 -0.217 RESID 37 (G): H 8.679 8.679 8.141 0.538 RESID 38 (R): H 7.793 7.793 7.776 0.017 RESID 39 (H): HA 5.100 5.100 4.620 0.480 RESID 39 (H): H 8.030 8.030 8.517 -0.487 RESID 40 (S): HA 4.374 4.374 4.426 -0.052 RESID 40 (S): H 8.708 8.708 7.615 1.093 RESID 41 (G): H 8.616 8.616 8.163 0.453 RESID 42 (Q): HA 4.251 4.251 4.595 -0.344 RESID 42 (Q): H 7.900 7.900 7.511 0.389 RESID 43 (A): HA 4.136 4.136 4.781 -0.645 RESID 43 (A): H 8.191 8.191 8.557 -0.366 RESID 44 (E): HA 4.145 4.145 4.229 -0.084 RESID 44 (E): H 8.663 8.663 8.989 -0.326 RESID 45 (G): H 7.154 7.154 8.727 -1.573 RESID 46 (Y): HA 3.699 3.699 4.495 -0.796 RESID 46 (Y): H 6.933 6.933 7.423 -0.490 RESID 47 (S): HA 4.100 4.100 4.256 -0.156 RESID 48 (Y): HA 4.111 4.111 4.063 0.048 RESID 48 (Y): H 7.563 7.563 8.292 -0.729 RESID 49 (T): HA 4.265 4.265 4.320 -0.055 RESID 49 (T): H 7.989 7.989 8.080 -0.091 RESID 50 (D): HA 4.316 4.316 4.187 0.129 RESID 50 (D): H 8.714 8.714 9.077 -0.363 RESID 51 (A): HA 4.120 4.120 4.013 0.107 RESID 51 (A): H 8.127 8.127 8.473 -0.346 RESID 52 (N): HA 4.659 4.659 4.549 0.110 RESID 52 (N): H 8.407 8.407 8.420 -0.013 RESID 53 (I): HA 3.697 3.697 3.817 -0.120 RESID 53 (I): H 7.643 7.643 8.486 -0.843 RESID 54 (K): HA 4.106 4.106 4.030 0.076 RESID 54 (K): H 8.948 8.948 8.050 0.898 RESID 55 (K): HA 4.036 4.036 4.340 -0.304 RESID 55 (K): H 7.419 7.419 7.736 -0.317 RESID 56 (N): HA 4.301 4.301 4.725 -0.424 RESID 56 (N): H 7.414 7.414 8.352 -0.938 RESID 57 (V): HA 3.968 3.968 4.097 -0.129 RESID 57 (V): H 7.776 7.776 7.964 -0.188 RESID 58 (L): HA 3.782 3.782 3.139 0.643 RESID 58 (L): H 8.402 8.402 7.819 0.583 RESID 59 (W): H 7.766 7.766 8.177 -0.411 RESID 60 (D): HA 4.772 4.772 4.706 0.066 RESID 60 (D): H 9.950 9.950 8.202 1.748 RESID 61 (E): HA 3.300 3.300 4.098 -0.798 RESID 61 (E): H 10.010 10.010 8.930 1.080 RESID 62 (N): HA 4.567 4.567 4.626 -0.059 RESID 62 (N): H 8.207 8.207 8.614 -0.407 RESID 63 (N): HA 4.463 4.463 4.428 0.035 RESID 63 (N): H 9.442 9.442 8.243 1.199 RESID 64 (M): HA 4.330 4.330 4.058 0.272 RESID 64 (M): H 8.891 8.891 8.672 0.219 RESID 65 (S): HA 3.572 3.572 4.218 -0.646 RESID 65 (S): H 7.660 7.660 7.905 -0.245 RESID 66 (E): HA 3.910 3.910 4.128 -0.218 RESID 66 (E): H 7.657 7.657 7.648 0.009 RESID 67 (Y): HA 4.396 4.396 4.364 0.032 RESID 67 (Y): H 8.935 8.935 7.447 1.488 RESID 68 (L): HA 3.752 3.752 4.030 -0.278 RESID 68 (L): H 8.189 8.189 7.785 0.404 RESID 69 (T): HA 3.851 3.851 4.072 -0.221 RESID 69 (T): H 7.421 7.421 7.622 -0.201 RESID 70 (N): HA 5.002 5.002 4.798 0.204 RESID 70 (N): H 6.632 6.632 7.571 -0.939 RESID 71 (H): HA 10.271 10.271 3.624 6.647 RESID 71 (H): H 11.262 11.262 8.900 2.362 RESID 72 (A): HA 6.225 6.225 4.456 1.769 RESID 72 (A): H 9.567 9.567 7.514 2.053 RESID 73 (K): HA 4.461 4.461 3.998 0.463 RESID 73 (K): H 8.017 8.017 7.556 0.461 RESID 74 (Y): HA 4.213 4.213 4.614 -0.401 RESID 74 (Y): H 8.270 8.270 8.369 -0.099 RESID 75 (I): HA 4.755 4.755 4.612 0.143 RESID 75 (I): H 9.605 9.605 7.166 2.439 RESID 76 (P): HA 5.515 5.515 4.453 1.062 RESID 77 (G): H 9.364 9.364 8.708 0.656 RESID 78 (T): HA 5.970 5.970 4.463 1.507 RESID 78 (T): H 8.938 8.938 7.910 1.028 RESID 79 (K): H 8.058 8.058 8.520 -0.462 RESID 80 (M): HA 4.582 4.582 4.701 -0.119 RESID 80 (M): H 8.681 8.681 8.393 0.288 RESID 81 (A): HA 5.162 5.162 4.346 0.816 RESID 81 (A): H 8.014 8.014 8.686 -0.672 RESID 82 (F): HA 4.424 4.424 4.921 -0.497 RESID 82 (F): H 8.708 8.708 8.650 0.058 RESID 85 (L): HA 3.992 3.992 4.305 -0.313 RESID 85 (L): H 8.409 8.409 8.102 0.307 RESID 86 (K): HA 3.970 3.970 3.980 -0.010 RESID 86 (K): H 8.165 8.165 7.488 0.677 RESID 87 (K): HA 4.325 4.325 4.316 0.009 RESID 87 (K): H 8.256 8.256 7.901 0.355 RESID 88 (E): HA 3.335 3.335 3.944 -0.609 RESID 88 (E): H 8.436 8.436 9.059 -0.623 RESID 89 (K): HA 3.840 3.840 3.988 -0.148 RESID 89 (K): H 8.711 8.711 8.311 0.400 RESID 90 (D): HA 4.062 4.062 4.500 -0.438 RESID 90 (D): H 6.317 6.317 7.781 -1.464 RESID 91 (R): HA 3.416 3.416 4.062 -0.646 RESID 91 (R): H 7.422 7.422 7.524 -0.102 RESID 92 (N): HA 3.838 3.838 4.432 -0.594 RESID 92 (N): H 8.486 8.486 8.549 -0.063 RESID 93 (D): HA 4.019 4.019 4.511 -0.492 RESID 93 (D): H 8.620 8.620 8.290 0.330 RESID 94 (L): HA 3.636 3.636 4.078 -0.442 RESID 94 (L): H 8.189 8.189 8.135 0.054 RESID 95 (I): HA 2.826 2.826 3.717 -0.891 RESID 95 (I): H 8.672 8.672 7.780 0.892 RESID 96 (T): HA 3.825 3.825 3.982 -0.157 RESID 96 (T): H 7.928 7.928 8.198 -0.270 RESID 97 (Y): HA 3.981 3.981 4.264 -0.283 RESID 97 (Y): H 7.499 7.499 7.862 -0.363 RESID 98 (L): HA 2.939 2.939 3.445 -0.506 RESID 98 (L): H 8.853 8.853 9.040 -0.187 RESID 99 (K): HA 3.286 3.286 3.489 -0.203 RESID 99 (K): H 8.294 8.294 8.276 0.018 RESID 100 (K): HA 4.117 4.117 3.903 0.214 RESID 100 (K): H 6.365 6.365 7.235 -0.870 RESID 101 (A): HA 3.883 3.883 3.913 -0.030 RESID 101 (A): H 8.188 8.188 7.669 0.519 RESID 102 (T): H 6.404 6.404 7.976 -1.572 N HA C CA CB H RESID -2 (K): ----- -0.740 ----- ----- ----- -1.181 RESID 2 (S): ----- -0.839 ----- ----- ----- 0.512 RESID 3 (A): ----- -0.002 ----- ----- ----- 0.229 RESID 4 (K): ----- 0.361 ----- ----- ----- -0.156 RESID 5 (K): ----- -0.111 ----- ----- ----- 0.148 RESID 6 (G): ----- ----- ----- ----- ----- 0.861 RESID 7 (A): ----- -0.799 ----- ----- ----- -0.432 RESID 8 (T): ----- 0.061 ----- ----- ----- -0.334 RESID 9 (L): ----- -0.372 ----- ----- ----- -0.343 RESID 10 (F): ----- -0.365 ----- ----- ----- 0.261 RESID 11 (K): ----- 0.151 ----- ----- ----- 0.414 RESID 12 (T): ----- -0.111 ----- ----- ----- -0.236 RESID 13 (R): ----- 0.244 ----- ----- ----- 0.716 RESID 14 (C): ----- -2.733 ----- ----- ----- -0.170 RESID 15 (L): ----- 2.096 ----- ----- ----- 0.175 RESID 16 (Q): ----- 0.818 ----- ----- ----- 2.136 RESID 17 (C): ----- 1.022 ----- ----- ----- 2.484 RESID 18 (H): ----- 3.686 ----- ----- ----- 1.961 RESID 19 (T): ----- 1.320 ----- ----- ----- 1.740 RESID 20 (V): ----- 1.209 ----- ----- ----- 0.540 RESID 21 (E): ----- 0.414 ----- ----- ----- 1.418 RESID 22 (K): ----- -0.479 ----- ----- ----- 0.845 RESID 23 (G): ----- ----- ----- ----- ----- 1.972 RESID 24 (G): ----- ----- ----- ----- ----- 0.822 RESID 25 (P): ----- 0.487 ----- ----- ----- ----- RESID 26 (H): ----- 0.406 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.227 RESID 28 (V): ----- -0.832 ----- ----- ----- -0.545 RESID 29 (G): ----- ----- ----- ----- ----- -0.119 RESID 30 (P): ----- -0.204 ----- ----- ----- ----- RESID 31 (N): ----- 1.664 ----- ----- ----- 1.607 RESID 32 (L): ----- 0.111 ----- ----- ----- 1.029 RESID 33 (H): ----- 0.060 ----- ----- ----- -1.312 RESID 34 (G): ----- ----- ----- ----- ----- 0.387 RESID 35 (I): ----- -0.625 ----- ----- ----- -0.574 RESID 36 (F): ----- -0.060 ----- ----- ----- -0.217 RESID 37 (G): ----- ----- ----- ----- ----- 0.538 RESID 38 (R): ----- ----- ----- ----- ----- 0.017 RESID 39 (H): ----- 0.480 ----- ----- ----- -0.487 RESID 40 (S): ----- -0.052 ----- ----- ----- 1.093 RESID 41 (G): ----- ----- ----- ----- ----- 0.453 RESID 42 (Q): ----- -0.344 ----- ----- ----- 0.389 RESID 43 (A): ----- -0.645 ----- ----- ----- -0.366 RESID 44 (E): ----- -0.084 ----- ----- ----- -0.326 RESID 45 (G): ----- ----- ----- ----- ----- -1.573 RESID 46 (Y): ----- -0.796 ----- ----- ----- -0.490 RESID 47 (S): ----- -0.156 ----- ----- ----- ----- RESID 48 (Y): ----- 0.048 ----- ----- ----- -0.729 RESID 49 (T): ----- -0.055 ----- ----- ----- -0.091 RESID 50 (D): ----- 0.129 ----- ----- ----- -0.363 RESID 51 (A): ----- 0.107 ----- ----- ----- -0.346 RESID 52 (N): ----- 0.110 ----- ----- ----- -0.013 RESID 53 (I): ----- -0.120 ----- ----- ----- -0.843 RESID 54 (K): ----- 0.076 ----- ----- ----- 0.898 RESID 55 (K): ----- -0.304 ----- ----- ----- -0.317 RESID 56 (N): ----- -0.424 ----- ----- ----- -0.938 RESID 57 (V): ----- -0.129 ----- ----- ----- -0.188 RESID 58 (L): ----- 0.643 ----- ----- ----- 0.583 RESID 59 (W): ----- ----- ----- ----- ----- -0.411 RESID 60 (D): ----- 0.066 ----- ----- ----- 1.748 RESID 61 (E): ----- -0.798 ----- ----- ----- 1.080 RESID 62 (N): ----- -0.059 ----- ----- ----- -0.407 RESID 63 (N): ----- 0.035 ----- ----- ----- 1.199 RESID 64 (M): ----- 0.272 ----- ----- ----- 0.219 RESID 65 (S): ----- -0.646 ----- ----- ----- -0.245 RESID 66 (E): ----- -0.218 ----- ----- ----- 0.009 RESID 67 (Y): ----- 0.032 ----- ----- ----- 1.488 RESID 68 (L): ----- -0.278 ----- ----- ----- 0.404 RESID 69 (T): ----- -0.221 ----- ----- ----- -0.201 RESID 70 (N): ----- 0.204 ----- ----- ----- -0.939 RESID 71 (H): ----- 6.647 ----- ----- ----- 2.362 RESID 72 (A): ----- 1.769 ----- ----- ----- 2.053 RESID 73 (K): ----- 0.463 ----- ----- ----- 0.461 RESID 74 (Y): ----- -0.401 ----- ----- ----- -0.099 RESID 75 (I): ----- 0.143 ----- ----- ----- 2.439 RESID 76 (P): ----- 1.062 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.656 RESID 78 (T): ----- 1.507 ----- ----- ----- 1.028 RESID 79 (K): ----- ----- ----- ----- ----- -0.462 RESID 80 (M): ----- -0.119 ----- ----- ----- 0.288 RESID 81 (A): ----- 0.816 ----- ----- ----- -0.672 RESID 82 (F): ----- -0.497 ----- ----- ----- 0.058 RESID 85 (L): ----- -0.313 ----- ----- ----- 0.307 RESID 86 (K): ----- -0.010 ----- ----- ----- 0.677 RESID 87 (K): ----- 0.009 ----- ----- ----- 0.355 RESID 88 (E): ----- -0.609 ----- ----- ----- -0.623 RESID 89 (K): ----- -0.148 ----- ----- ----- 0.400 RESID 90 (D): ----- -0.438 ----- ----- ----- -1.464 RESID 91 (R): ----- -0.646 ----- ----- ----- -0.102 RESID 92 (N): ----- -0.594 ----- ----- ----- -0.063 RESID 93 (D): ----- -0.492 ----- ----- ----- 0.330 RESID 94 (L): ----- -0.442 ----- ----- ----- 0.054 RESID 95 (I): ----- -0.891 ----- ----- ----- 0.892 RESID 96 (T): ----- -0.157 ----- ----- ----- -0.270 RESID 97 (Y): ----- -0.283 ----- ----- ----- -0.363 RESID 98 (L): ----- -0.506 ----- ----- ----- -0.187 RESID 99 (K): ----- -0.203 ----- ----- ----- 0.018 RESID 100 (K): ----- 0.214 ----- ----- ----- -0.870 RESID 101 (A): ----- -0.030 ----- ----- ----- 0.519 RESID 102 (T): ----- ----- ----- ----- ----- -1.572 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.310 ppm Count: 105 Average Difference: 0.050 +/- 1.316 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: 0.910 ppm Count: 96 Average Difference: -0.226 +/- 0.887 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.513 -0.235 RESID -3 (F): H 7.737 7.737 8.801 -1.064 RESID -2 (K): HA 3.792 3.792 3.672 0.120 RESID -2 (K): H 6.597 6.597 7.127 -0.530 RESID 2 (S): HA 3.982 3.982 4.833 -0.851 RESID 2 (S): H 9.365 9.365 8.765 0.600 RESID 3 (A): HA 4.116 4.116 4.176 -0.060 RESID 3 (A): H 8.961 8.961 8.783 0.178 RESID 4 (K): HA 4.325 4.325 3.946 0.379 RESID 4 (K): H 8.198 8.198 8.357 -0.159 RESID 5 (K): HA 4.032 4.032 4.169 -0.137 RESID 5 (K): H 7.710 7.710 7.642 0.068 RESID 6 (G): H 8.619 8.619 7.828 0.791 RESID 7 (A): HA 2.184 2.184 2.992 -0.808 RESID 7 (A): H 7.907 7.907 8.586 -0.679 RESID 8 (T): HA 4.095 4.095 4.053 0.042 RESID 8 (T): H 7.159 7.159 7.486 -0.327 RESID 9 (L): HA 3.744 3.744 4.096 -0.352 RESID 9 (L): H 7.867 7.867 8.146 -0.279 RESID 10 (F): HA 3.778 3.778 4.227 -0.449 RESID 10 (F): H 8.400 8.400 7.853 0.547 RESID 11 (K): HA 4.240 4.240 4.137 0.103 RESID 11 (K): H 8.101 8.101 7.551 0.550 RESID 12 (T): HA 4.240 4.240 4.378 -0.138 RESID 12 (T): H 7.740 7.740 8.331 -0.591 RESID 13 (R): HA 4.557 4.557 4.557 -0.000 RESID 13 (R): H 8.200 8.200 7.549 0.651 RESID 14 (C): HA 1.474 1.474 4.356 -2.882 RESID 14 (C): H 7.743 7.743 7.723 0.020 RESID 15 (L): HA 6.244 6.244 4.260 1.984 RESID 15 (L): H 8.143 8.143 7.887 0.256 RESID 16 (Q): HA 4.832 4.832 4.025 0.807 RESID 16 (Q): H 9.961 9.961 7.747 2.214 RESID 17 (C): HA 5.661 5.661 4.664 0.997 RESID 17 (C): H 9.961 9.961 7.468 2.493 RESID 18 (H): HA 8.523 8.523 5.170 3.353 RESID 18 (H): H 10.592 10.592 8.530 2.062 RESID 19 (T): HA 6.076 6.076 4.699 1.377 RESID 19 (T): H 10.271 10.271 8.484 1.787 RESID 20 (V): HA 4.851 4.851 3.714 1.137 RESID 20 (V): H 9.167 9.167 8.575 0.592 RESID 21 (E): HA 4.468 4.468 4.023 0.445 RESID 21 (E): H 9.353 9.353 7.936 1.417 RESID 22 (K): HA 3.797 3.797 4.345 -0.548 RESID 22 (K): H 9.566 9.566 8.766 0.800 RESID 23 (G): H 9.546 9.546 7.773 1.773 RESID 24 (G): H 8.353 8.353 7.824 0.529 RESID 25 (P): HA 4.557 4.557 4.268 0.289 RESID 26 (H): HA 4.856 4.856 4.847 0.009 RESID 27 (K): H 8.395 8.395 7.480 0.915 RESID 28 (V): HA 3.315 3.315 3.863 -0.548 RESID 28 (V): H 7.759 7.759 8.200 -0.441 RESID 29 (G): H 7.665 7.665 7.473 0.192 RESID 30 (P): HA 3.934 3.934 4.511 -0.578 RESID 31 (N): HA 6.160 6.160 5.070 1.090 RESID 31 (N): H 9.976 9.976 8.878 1.098 RESID 32 (L): HA 4.760 4.760 4.603 0.157 RESID 32 (L): H 9.635 9.635 8.573 1.062 RESID 33 (H): HA 4.285 4.285 4.220 0.065 RESID 33 (H): H 7.334 7.334 8.644 -1.310 RESID 34 (G): H 9.079 9.079 8.642 0.437 RESID 35 (I): HA 3.604 3.604 4.215 -0.611 RESID 35 (I): H 7.151 7.151 7.755 -0.604 RESID 36 (F): HA 4.144 4.144 4.316 -0.172 RESID 36 (F): H 7.787 7.787 8.525 -0.738 RESID 37 (G): H 8.679 8.679 7.591 1.088 RESID 38 (R): H 7.793 7.793 7.980 -0.187 RESID 39 (H): HA 5.100 5.100 4.649 0.451 RESID 39 (H): H 8.030 8.030 8.798 -0.768 RESID 40 (S): HA 4.374 4.374 4.411 -0.037 RESID 40 (S): H 8.708 8.708 7.701 1.007 RESID 41 (G): H 8.616 8.616 8.235 0.381 RESID 42 (Q): HA 4.251 4.251 4.666 -0.415 RESID 42 (Q): H 7.900 7.900 7.557 0.343 RESID 43 (A): HA 4.136 4.136 4.712 -0.576 RESID 43 (A): H 8.191 8.191 8.541 -0.350 RESID 44 (E): HA 4.145 4.145 4.429 -0.284 RESID 44 (E): H 8.663 8.663 9.087 -0.424 RESID 45 (G): H 7.154 7.154 8.507 -1.353 RESID 46 (Y): HA 3.699 3.699 4.443 -0.744 RESID 46 (Y): H 6.933 6.933 7.599 -0.666 RESID 47 (S): HA 4.100 4.100 4.182 -0.082 RESID 48 (Y): HA 4.111 4.111 4.005 0.106 RESID 48 (Y): H 7.563 7.563 8.264 -0.701 RESID 49 (T): HA 4.265 4.265 4.336 -0.071 RESID 49 (T): H 7.989 7.989 8.122 -0.133 RESID 50 (D): HA 4.316 4.316 4.195 0.121 RESID 50 (D): H 8.714 8.714 9.041 -0.327 RESID 51 (A): HA 4.120 4.120 4.051 0.069 RESID 51 (A): H 8.127 8.127 8.477 -0.350 RESID 52 (N): HA 4.659 4.659 4.594 0.065 RESID 52 (N): H 8.407 8.407 8.390 0.017 RESID 53 (I): HA 3.697 3.697 3.814 -0.117 RESID 53 (I): H 7.643 7.643 8.475 -0.832 RESID 54 (K): HA 4.106 4.106 4.024 0.082 RESID 54 (K): H 8.948 8.948 7.925 1.023 RESID 55 (K): HA 4.036 4.036 4.311 -0.275 RESID 55 (K): H 7.419 7.419 7.642 -0.223 RESID 56 (N): HA 4.301 4.301 4.704 -0.403 RESID 56 (N): H 7.414 7.414 8.348 -0.934 RESID 57 (V): HA 3.968 3.968 4.097 -0.129 RESID 57 (V): H 7.776 7.776 8.037 -0.261 RESID 58 (L): HA 3.782 3.782 3.172 0.610 RESID 58 (L): H 8.402 8.402 7.897 0.505 RESID 59 (W): H 7.766 7.766 7.812 -0.046 RESID 60 (D): HA 4.772 4.772 4.834 -0.062 RESID 60 (D): H 9.950 9.950 8.292 1.658 RESID 61 (E): HA 3.300 3.300 3.694 -0.394 RESID 61 (E): H 10.010 10.010 8.894 1.116 RESID 62 (N): HA 4.567 4.567 4.703 -0.136 RESID 62 (N): H 8.207 8.207 8.578 -0.371 RESID 63 (N): HA 4.463 4.463 4.464 -0.001 RESID 63 (N): H 9.442 9.442 8.380 1.062 RESID 64 (M): HA 4.330 4.330 3.781 0.549 RESID 64 (M): H 8.891 8.891 8.720 0.171 RESID 65 (S): HA 3.572 3.572 4.004 -0.432 RESID 65 (S): H 7.660 7.660 7.733 -0.073 RESID 66 (E): HA 3.910 3.910 4.072 -0.162 RESID 66 (E): H 7.657 7.657 7.661 -0.004 RESID 67 (Y): HA 4.396 4.396 4.283 0.113 RESID 67 (Y): H 8.935 8.935 7.319 1.617 RESID 68 (L): HA 3.752 3.752 3.804 -0.052 RESID 68 (L): H 8.189 8.189 8.177 0.012 RESID 69 (T): HA 3.851 3.851 4.002 -0.151 RESID 69 (T): H 7.421 7.421 7.435 -0.014 RESID 70 (N): HA 5.002 5.002 4.902 0.100 RESID 70 (N): H 6.632 6.632 7.575 -0.943 RESID 71 (H): HA 10.271 10.271 3.644 6.627 RESID 71 (H): H 11.262 11.262 8.865 2.397 RESID 72 (A): HA 6.225 6.225 4.477 1.748 RESID 72 (A): H 9.567 9.567 7.446 2.121 RESID 73 (K): HA 4.461 4.461 4.015 0.446 RESID 73 (K): H 8.017 8.017 7.597 0.420 RESID 74 (Y): HA 4.213 4.213 4.581 -0.368 RESID 74 (Y): H 8.270 8.270 8.355 -0.085 RESID 75 (I): HA 4.755 4.755 4.641 0.114 RESID 75 (I): H 9.605 9.605 7.810 1.795 RESID 76 (P): HA 5.515 5.515 4.335 1.180 RESID 77 (G): H 9.364 9.364 8.481 0.883 RESID 78 (T): HA 5.970 5.970 4.363 1.607 RESID 78 (T): H 8.938 8.938 7.928 1.010 RESID 79 (K): H 8.058 8.058 8.414 -0.356 RESID 80 (M): HA 4.582 4.582 4.610 -0.028 RESID 80 (M): H 8.681 8.681 8.456 0.225 RESID 81 (A): HA 5.162 5.162 4.453 0.709 RESID 81 (A): H 8.014 8.014 8.480 -0.466 RESID 82 (F): HA 4.424 4.424 4.678 -0.254 RESID 82 (F): H 8.708 8.708 7.958 0.750 RESID 85 (L): HA 3.992 3.992 4.528 -0.536 RESID 85 (L): H 8.409 8.409 8.979 -0.570 RESID 86 (K): HA 3.970 3.970 4.066 -0.096 RESID 86 (K): H 8.165 8.165 7.873 0.292 RESID 87 (K): HA 4.325 4.325 4.398 -0.073 RESID 87 (K): H 8.256 8.256 8.223 0.033 RESID 88 (E): HA 3.335 3.335 3.992 -0.657 RESID 88 (E): H 8.436 8.436 9.094 -0.658 RESID 89 (K): HA 3.840 3.840 4.038 -0.198 RESID 89 (K): H 8.711 8.711 8.418 0.293 RESID 90 (D): HA 4.062 4.062 4.455 -0.393 RESID 90 (D): H 6.317 6.317 7.778 -1.461 RESID 91 (R): HA 3.416 3.416 3.946 -0.530 RESID 91 (R): H 7.422 7.422 7.600 -0.178 RESID 92 (N): HA 3.838 3.838 4.720 -0.882 RESID 92 (N): H 8.486 8.486 8.696 -0.210 RESID 93 (D): HA 4.019 4.019 4.486 -0.467 RESID 93 (D): H 8.620 8.620 8.397 0.223 RESID 94 (L): HA 3.636 3.636 4.024 -0.388 RESID 94 (L): H 8.189 8.189 8.100 0.089 RESID 95 (I): HA 2.826 2.826 3.483 -0.657 RESID 95 (I): H 8.672 8.672 7.752 0.920 RESID 96 (T): HA 3.825 3.825 4.061 -0.236 RESID 96 (T): H 7.928 7.928 8.134 -0.206 RESID 97 (Y): HA 3.981 3.981 4.279 -0.298 RESID 97 (Y): H 7.499 7.499 7.775 -0.276 RESID 98 (L): HA 2.939 2.939 3.370 -0.431 RESID 98 (L): H 8.853 8.853 8.765 0.088 RESID 99 (K): HA 3.286 3.286 3.609 -0.323 RESID 99 (K): H 8.294 8.294 8.538 -0.244 RESID 100 (K): HA 4.117 4.117 3.932 0.185 RESID 100 (K): H 6.365 6.365 7.228 -0.863 RESID 101 (A): HA 3.883 3.883 4.015 -0.132 RESID 101 (A): H 8.188 8.188 7.248 0.940 RESID 102 (T): H 6.404 6.404 7.730 -1.326 N HA C CA CB H RESID -2 (K): ----- 0.120 ----- ----- ----- -0.530 RESID 2 (S): ----- -0.851 ----- ----- ----- 0.600 RESID 3 (A): ----- -0.060 ----- ----- ----- 0.178 RESID 4 (K): ----- 0.379 ----- ----- ----- -0.159 RESID 5 (K): ----- -0.137 ----- ----- ----- 0.068 RESID 6 (G): ----- ----- ----- ----- ----- 0.791 RESID 7 (A): ----- -0.808 ----- ----- ----- -0.679 RESID 8 (T): ----- 0.042 ----- ----- ----- -0.327 RESID 9 (L): ----- -0.352 ----- ----- ----- -0.279 RESID 10 (F): ----- -0.449 ----- ----- ----- 0.547 RESID 11 (K): ----- 0.103 ----- ----- ----- 0.550 RESID 12 (T): ----- -0.138 ----- ----- ----- -0.591 RESID 13 (R): ----- -0.000 ----- ----- ----- 0.651 RESID 14 (C): ----- -2.882 ----- ----- ----- 0.020 RESID 15 (L): ----- 1.984 ----- ----- ----- 0.256 RESID 16 (Q): ----- 0.807 ----- ----- ----- 2.214 RESID 17 (C): ----- 0.997 ----- ----- ----- 2.493 RESID 18 (H): ----- 3.353 ----- ----- ----- 2.062 RESID 19 (T): ----- 1.377 ----- ----- ----- 1.787 RESID 20 (V): ----- 1.137 ----- ----- ----- 0.592 RESID 21 (E): ----- 0.445 ----- ----- ----- 1.417 RESID 22 (K): ----- -0.548 ----- ----- ----- 0.800 RESID 23 (G): ----- ----- ----- ----- ----- 1.773 RESID 24 (G): ----- ----- ----- ----- ----- 0.529 RESID 25 (P): ----- 0.289 ----- ----- ----- ----- RESID 26 (H): ----- 0.009 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.915 RESID 28 (V): ----- -0.548 ----- ----- ----- -0.441 RESID 29 (G): ----- ----- ----- ----- ----- 0.192 RESID 30 (P): ----- -0.578 ----- ----- ----- ----- RESID 31 (N): ----- 1.090 ----- ----- ----- 1.098 RESID 32 (L): ----- 0.157 ----- ----- ----- 1.062 RESID 33 (H): ----- 0.065 ----- ----- ----- -1.310 RESID 34 (G): ----- ----- ----- ----- ----- 0.437 RESID 35 (I): ----- -0.611 ----- ----- ----- -0.604 RESID 36 (F): ----- -0.172 ----- ----- ----- -0.738 RESID 37 (G): ----- ----- ----- ----- ----- 1.088 RESID 38 (R): ----- ----- ----- ----- ----- -0.187 RESID 39 (H): ----- 0.451 ----- ----- ----- -0.768 RESID 40 (S): ----- -0.037 ----- ----- ----- 1.007 RESID 41 (G): ----- ----- ----- ----- ----- 0.381 RESID 42 (Q): ----- -0.415 ----- ----- ----- 0.343 RESID 43 (A): ----- -0.576 ----- ----- ----- -0.350 RESID 44 (E): ----- -0.284 ----- ----- ----- -0.424 RESID 45 (G): ----- ----- ----- ----- ----- -1.353 RESID 46 (Y): ----- -0.744 ----- ----- ----- -0.666 RESID 47 (S): ----- -0.082 ----- ----- ----- ----- RESID 48 (Y): ----- 0.106 ----- ----- ----- -0.701 RESID 49 (T): ----- -0.071 ----- ----- ----- -0.133 RESID 50 (D): ----- 0.121 ----- ----- ----- -0.327 RESID 51 (A): ----- 0.069 ----- ----- ----- -0.350 RESID 52 (N): ----- 0.065 ----- ----- ----- 0.017 RESID 53 (I): ----- -0.117 ----- ----- ----- -0.832 RESID 54 (K): ----- 0.082 ----- ----- ----- 1.023 RESID 55 (K): ----- -0.275 ----- ----- ----- -0.223 RESID 56 (N): ----- -0.403 ----- ----- ----- -0.934 RESID 57 (V): ----- -0.129 ----- ----- ----- -0.261 RESID 58 (L): ----- 0.610 ----- ----- ----- 0.505 RESID 59 (W): ----- ----- ----- ----- ----- -0.046 RESID 60 (D): ----- -0.062 ----- ----- ----- 1.658 RESID 61 (E): ----- -0.394 ----- ----- ----- 1.116 RESID 62 (N): ----- -0.136 ----- ----- ----- -0.371 RESID 63 (N): ----- -0.001 ----- ----- ----- 1.062 RESID 64 (M): ----- 0.549 ----- ----- ----- 0.171 RESID 65 (S): ----- -0.432 ----- ----- ----- -0.073 RESID 66 (E): ----- -0.162 ----- ----- ----- -0.004 RESID 67 (Y): ----- 0.113 ----- ----- ----- 1.617 RESID 68 (L): ----- -0.052 ----- ----- ----- 0.012 RESID 69 (T): ----- -0.151 ----- ----- ----- -0.014 RESID 70 (N): ----- 0.100 ----- ----- ----- -0.943 RESID 71 (H): ----- 6.627 ----- ----- ----- 2.397 RESID 72 (A): ----- 1.748 ----- ----- ----- 2.121 RESID 73 (K): ----- 0.446 ----- ----- ----- 0.420 RESID 74 (Y): ----- -0.368 ----- ----- ----- -0.085 RESID 75 (I): ----- 0.114 ----- ----- ----- 1.795 RESID 76 (P): ----- 1.180 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.883 RESID 78 (T): ----- 1.607 ----- ----- ----- 1.010 RESID 79 (K): ----- ----- ----- ----- ----- -0.356 RESID 80 (M): ----- -0.028 ----- ----- ----- 0.225 RESID 81 (A): ----- 0.709 ----- ----- ----- -0.466 RESID 82 (F): ----- -0.254 ----- ----- ----- 0.750 RESID 85 (L): ----- -0.536 ----- ----- ----- -0.570 RESID 86 (K): ----- -0.096 ----- ----- ----- 0.292 RESID 87 (K): ----- -0.073 ----- ----- ----- 0.033 RESID 88 (E): ----- -0.657 ----- ----- ----- -0.658 RESID 89 (K): ----- -0.198 ----- ----- ----- 0.293 RESID 90 (D): ----- -0.393 ----- ----- ----- -1.461 RESID 91 (R): ----- -0.530 ----- ----- ----- -0.178 RESID 92 (N): ----- -0.882 ----- ----- ----- -0.210 RESID 93 (D): ----- -0.467 ----- ----- ----- 0.223 RESID 94 (L): ----- -0.388 ----- ----- ----- 0.089 RESID 95 (I): ----- -0.657 ----- ----- ----- 0.920 RESID 96 (T): ----- -0.236 ----- ----- ----- -0.206 RESID 97 (Y): ----- -0.298 ----- ----- ----- -0.276 RESID 98 (L): ----- -0.431 ----- ----- ----- 0.088 RESID 99 (K): ----- -0.323 ----- ----- ----- -0.244 RESID 100 (K): ----- 0.185 ----- ----- ----- -0.863 RESID 101 (A): ----- -0.132 ----- ----- ----- 0.940 RESID 102 (T): ----- ----- ----- ----- ----- -1.326 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.263 ppm Count: 105 Average Difference: 0.060 +/- 1.267 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: 0.901 ppm Count: 96 Average Difference: -0.218 +/- 0.879 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.790 -0.512 RESID -3 (F): H 7.737 7.737 7.942 -0.205 RESID -2 (K): HA 3.792 3.792 4.494 -0.702 RESID -2 (K): H 6.597 6.597 8.817 -2.220 RESID 2 (S): HA 3.982 3.982 4.742 -0.760 RESID 2 (S): H 9.365 9.365 8.589 0.776 RESID 3 (A): HA 4.116 4.116 4.249 -0.133 RESID 3 (A): H 8.961 8.961 8.936 0.025 RESID 4 (K): HA 4.325 4.325 4.037 0.288 RESID 4 (K): H 8.198 8.198 8.569 -0.371 RESID 5 (K): HA 4.032 4.032 4.154 -0.122 RESID 5 (K): H 7.710 7.710 7.511 0.199 RESID 6 (G): H 8.619 8.619 8.030 0.589 RESID 7 (A): HA 2.184 2.184 3.043 -0.859 RESID 7 (A): H 7.907 7.907 8.393 -0.486 RESID 8 (T): HA 4.095 4.095 4.009 0.086 RESID 8 (T): H 7.159 7.159 7.687 -0.528 RESID 9 (L): HA 3.744 3.744 4.048 -0.304 RESID 9 (L): H 7.867 7.867 8.489 -0.622 RESID 10 (F): HA 3.778 3.778 4.074 -0.296 RESID 10 (F): H 8.400 8.400 7.696 0.704 RESID 11 (K): HA 4.240 4.240 4.073 0.167 RESID 11 (K): H 8.101 8.101 7.476 0.625 RESID 12 (T): HA 4.240 4.240 4.221 0.019 RESID 12 (T): H 7.740 7.740 8.180 -0.440 RESID 13 (R): HA 4.557 4.557 4.440 0.117 RESID 13 (R): H 8.200 8.200 7.472 0.728 RESID 14 (C): HA 1.474 1.474 3.884 -2.410 RESID 14 (C): H 7.743 7.743 7.725 0.018 RESID 15 (L): HA 6.244 6.244 3.860 2.384 RESID 15 (L): H 8.143 8.143 7.768 0.375 RESID 16 (Q): HA 4.832 4.832 3.926 0.906 RESID 16 (Q): H 9.961 9.961 7.657 2.304 RESID 17 (C): HA 5.661 5.661 4.727 0.934 RESID 17 (C): H 9.961 9.961 7.576 2.385 RESID 18 (H): HA 8.523 8.523 4.924 3.599 RESID 18 (H): H 10.592 10.592 7.656 2.936 RESID 19 (T): HA 6.076 6.076 4.950 1.126 RESID 19 (T): H 10.271 10.271 8.732 1.539 RESID 20 (V): HA 4.851 4.851 4.881 -0.030 RESID 20 (V): H 9.167 9.167 8.435 0.732 RESID 21 (E): HA 4.468 4.468 4.081 0.387 RESID 21 (E): H 9.353 9.353 7.482 1.871 RESID 22 (K): HA 3.797 3.797 3.998 -0.201 RESID 22 (K): H 9.566 9.566 8.403 1.163 RESID 23 (G): H 9.546 9.546 8.596 0.950 RESID 24 (G): H 8.353 8.353 7.972 0.381 RESID 25 (P): HA 4.557 4.557 4.252 0.305 RESID 26 (H): HA 4.856 4.856 4.877 -0.021 RESID 27 (K): H 8.395 8.395 8.377 0.018 RESID 28 (V): HA 3.315 3.315 4.264 -0.949 RESID 28 (V): H 7.759 7.759 7.693 0.066 RESID 29 (G): H 7.665 7.665 7.663 0.002 RESID 30 (P): HA 3.934 3.934 4.314 -0.380 RESID 31 (N): HA 6.160 6.160 5.127 1.033 RESID 31 (N): H 9.976 9.976 8.863 1.113 RESID 32 (L): HA 4.760 4.760 4.972 -0.212 RESID 32 (L): H 9.635 9.635 8.438 1.197 RESID 33 (H): HA 4.285 4.285 4.681 -0.396 RESID 33 (H): H 7.334 7.334 8.639 -1.305 RESID 34 (G): H 9.079 9.079 8.638 0.441 RESID 35 (I): HA 3.604 3.604 3.987 -0.383 RESID 35 (I): H 7.151 7.151 7.868 -0.717 RESID 36 (F): HA 4.144 4.144 4.173 -0.029 RESID 36 (F): H 7.787 7.787 8.575 -0.788 RESID 37 (G): H 8.679 8.679 7.596 1.083 RESID 38 (R): H 7.793 7.793 8.335 -0.542 RESID 39 (H): HA 5.100 5.100 4.702 0.398 RESID 39 (H): H 8.030 8.030 8.712 -0.682 RESID 40 (S): HA 4.374 4.374 4.252 0.122 RESID 40 (S): H 8.708 8.708 7.949 0.759 RESID 41 (G): H 8.616 8.616 8.081 0.535 RESID 42 (Q): HA 4.251 4.251 4.602 -0.351 RESID 42 (Q): H 7.900 7.900 7.551 0.349 RESID 43 (A): HA 4.136 4.136 4.698 -0.562 RESID 43 (A): H 8.191 8.191 8.534 -0.343 RESID 44 (E): HA 4.145 4.145 4.054 0.091 RESID 44 (E): H 8.663 8.663 8.837 -0.174 RESID 45 (G): H 7.154 7.154 8.549 -1.395 RESID 46 (Y): HA 3.699 3.699 4.429 -0.730 RESID 46 (Y): H 6.933 6.933 7.655 -0.722 RESID 47 (S): HA 4.100 4.100 4.189 -0.089 RESID 48 (Y): HA 4.111 4.111 4.031 0.080 RESID 48 (Y): H 7.563 7.563 8.137 -0.574 RESID 49 (T): HA 4.265 4.265 4.369 -0.104 RESID 49 (T): H 7.989 7.989 8.106 -0.117 RESID 50 (D): HA 4.316 4.316 4.246 0.070 RESID 50 (D): H 8.714 8.714 8.983 -0.269 RESID 51 (A): HA 4.120 4.120 4.010 0.110 RESID 51 (A): H 8.127 8.127 8.424 -0.297 RESID 52 (N): HA 4.659 4.659 4.487 0.172 RESID 52 (N): H 8.407 8.407 8.273 0.134 RESID 53 (I): HA 3.697 3.697 3.795 -0.098 RESID 53 (I): H 7.643 7.643 8.383 -0.740 RESID 54 (K): HA 4.106 4.106 4.043 0.063 RESID 54 (K): H 8.948 8.948 7.836 1.112 RESID 55 (K): HA 4.036 4.036 4.289 -0.253 RESID 55 (K): H 7.419 7.419 7.514 -0.095 RESID 56 (N): HA 4.301 4.301 4.822 -0.521 RESID 56 (N): H 7.414 7.414 8.418 -1.004 RESID 57 (V): HA 3.968 3.968 4.036 -0.068 RESID 57 (V): H 7.776 7.776 8.169 -0.393 RESID 58 (L): HA 3.782 3.782 3.433 0.349 RESID 58 (L): H 8.402 8.402 8.061 0.341 RESID 59 (W): H 7.766 7.766 8.089 -0.323 RESID 60 (D): HA 4.772 4.772 5.068 -0.296 RESID 60 (D): H 9.950 9.950 8.365 1.585 RESID 61 (E): HA 3.300 3.300 4.033 -0.733 RESID 61 (E): H 10.010 10.010 8.826 1.184 RESID 62 (N): HA 4.567 4.567 4.558 0.009 RESID 62 (N): H 8.207 8.207 8.767 -0.560 RESID 63 (N): HA 4.463 4.463 4.520 -0.057 RESID 63 (N): H 9.442 9.442 8.045 1.397 RESID 64 (M): HA 4.330 4.330 3.835 0.495 RESID 64 (M): H 8.891 8.891 8.776 0.115 RESID 65 (S): HA 3.572 3.572 4.090 -0.518 RESID 65 (S): H 7.660 7.660 7.837 -0.177 RESID 66 (E): HA 3.910 3.910 4.109 -0.199 RESID 66 (E): H 7.657 7.657 7.850 -0.193 RESID 67 (Y): HA 4.396 4.396 4.222 0.174 RESID 67 (Y): H 8.935 8.935 7.426 1.509 RESID 68 (L): HA 3.752 3.752 3.890 -0.138 RESID 68 (L): H 8.189 8.189 8.333 -0.144 RESID 69 (T): HA 3.851 3.851 4.028 -0.177 RESID 69 (T): H 7.421 7.421 7.521 -0.100 RESID 70 (N): HA 5.002 5.002 4.518 0.484 RESID 70 (N): H 6.632 6.632 7.726 -1.094 RESID 71 (H): HA 10.271 10.271 2.948 7.323 RESID 71 (H): H 11.262 11.262 8.245 3.017 RESID 72 (A): HA 6.225 6.225 4.197 2.028 RESID 72 (A): H 9.567 9.567 7.709 1.858 RESID 73 (K): HA 4.461 4.461 4.025 0.436 RESID 73 (K): H 8.017 8.017 8.296 -0.279 RESID 74 (Y): HA 4.213 4.213 4.334 -0.121 RESID 74 (Y): H 8.270 8.270 8.000 0.270 RESID 75 (I): HA 4.755 4.755 4.610 0.145 RESID 75 (I): H 9.605 9.605 7.774 1.831 RESID 76 (P): HA 5.515 5.515 4.311 1.204 RESID 77 (G): H 9.364 9.364 8.497 0.867 RESID 78 (T): HA 5.970 5.970 4.241 1.729 RESID 78 (T): H 8.938 8.938 7.638 1.300 RESID 79 (K): H 8.058 8.058 8.786 -0.728 RESID 80 (M): HA 4.582 4.582 4.814 -0.232 RESID 80 (M): H 8.681 8.681 7.787 0.894 RESID 81 (A): HA 5.162 5.162 5.157 0.005 RESID 81 (A): H 8.014 8.014 8.312 -0.298 RESID 82 (F): HA 4.424 4.424 4.372 0.052 RESID 82 (F): H 8.708 8.708 8.542 0.166 RESID 85 (L): HA 3.992 3.992 4.285 -0.293 RESID 85 (L): H 8.409 8.409 8.633 -0.224 RESID 86 (K): HA 3.970 3.970 4.062 -0.092 RESID 86 (K): H 8.165 8.165 8.379 -0.214 RESID 87 (K): HA 4.325 4.325 4.415 -0.090 RESID 87 (K): H 8.256 8.256 8.082 0.174 RESID 88 (E): HA 3.335 3.335 3.986 -0.651 RESID 88 (E): H 8.436 8.436 9.049 -0.613 RESID 89 (K): HA 3.840 3.840 4.026 -0.186 RESID 89 (K): H 8.711 8.711 8.382 0.329 RESID 90 (D): HA 4.062 4.062 4.449 -0.387 RESID 90 (D): H 6.317 6.317 7.795 -1.478 RESID 91 (R): HA 3.416 3.416 3.985 -0.569 RESID 91 (R): H 7.422 7.422 7.482 -0.060 RESID 92 (N): HA 3.838 3.838 4.653 -0.815 RESID 92 (N): H 8.486 8.486 8.207 0.279 RESID 93 (D): HA 4.019 4.019 4.485 -0.466 RESID 93 (D): H 8.620 8.620 8.386 0.234 RESID 94 (L): HA 3.636 3.636 4.048 -0.412 RESID 94 (L): H 8.189 8.189 8.169 0.020 RESID 95 (I): HA 2.826 2.826 3.626 -0.800 RESID 95 (I): H 8.672 8.672 7.791 0.881 RESID 96 (T): HA 3.825 3.825 4.059 -0.234 RESID 96 (T): H 7.928 7.928 8.093 -0.165 RESID 97 (Y): HA 3.981 3.981 4.309 -0.328 RESID 97 (Y): H 7.499 7.499 7.756 -0.257 RESID 98 (L): HA 2.939 2.939 3.552 -0.613 RESID 98 (L): H 8.853 8.853 8.885 -0.032 RESID 99 (K): HA 3.286 3.286 3.231 0.055 RESID 99 (K): H 8.294 8.294 8.221 0.073 RESID 100 (K): HA 4.117 4.117 3.928 0.189 RESID 100 (K): H 6.365 6.365 7.226 -0.861 RESID 101 (A): HA 3.883 3.883 3.941 -0.058 RESID 101 (A): H 8.188 8.188 7.686 0.502 RESID 102 (T): H 6.404 6.404 7.899 -1.495 N HA C CA CB H RESID -2 (K): ----- -0.702 ----- ----- ----- -2.220 RESID 2 (S): ----- -0.760 ----- ----- ----- 0.776 RESID 3 (A): ----- -0.133 ----- ----- ----- 0.025 RESID 4 (K): ----- 0.288 ----- ----- ----- -0.371 RESID 5 (K): ----- -0.122 ----- ----- ----- 0.199 RESID 6 (G): ----- ----- ----- ----- ----- 0.589 RESID 7 (A): ----- -0.859 ----- ----- ----- -0.486 RESID 8 (T): ----- 0.086 ----- ----- ----- -0.528 RESID 9 (L): ----- -0.304 ----- ----- ----- -0.622 RESID 10 (F): ----- -0.296 ----- ----- ----- 0.704 RESID 11 (K): ----- 0.167 ----- ----- ----- 0.625 RESID 12 (T): ----- 0.019 ----- ----- ----- -0.440 RESID 13 (R): ----- 0.117 ----- ----- ----- 0.728 RESID 14 (C): ----- -2.410 ----- ----- ----- 0.018 RESID 15 (L): ----- 2.384 ----- ----- ----- 0.375 RESID 16 (Q): ----- 0.906 ----- ----- ----- 2.304 RESID 17 (C): ----- 0.934 ----- ----- ----- 2.385 RESID 18 (H): ----- 3.599 ----- ----- ----- 2.936 RESID 19 (T): ----- 1.126 ----- ----- ----- 1.539 RESID 20 (V): ----- -0.030 ----- ----- ----- 0.732 RESID 21 (E): ----- 0.387 ----- ----- ----- 1.871 RESID 22 (K): ----- -0.201 ----- ----- ----- 1.163 RESID 23 (G): ----- ----- ----- ----- ----- 0.950 RESID 24 (G): ----- ----- ----- ----- ----- 0.381 RESID 25 (P): ----- 0.305 ----- ----- ----- ----- RESID 26 (H): ----- -0.021 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.018 RESID 28 (V): ----- -0.949 ----- ----- ----- 0.066 RESID 29 (G): ----- ----- ----- ----- ----- 0.002 RESID 30 (P): ----- -0.380 ----- ----- ----- ----- RESID 31 (N): ----- 1.033 ----- ----- ----- 1.113 RESID 32 (L): ----- -0.212 ----- ----- ----- 1.197 RESID 33 (H): ----- -0.396 ----- ----- ----- -1.305 RESID 34 (G): ----- ----- ----- ----- ----- 0.441 RESID 35 (I): ----- -0.383 ----- ----- ----- -0.717 RESID 36 (F): ----- -0.029 ----- ----- ----- -0.788 RESID 37 (G): ----- ----- ----- ----- ----- 1.083 RESID 38 (R): ----- ----- ----- ----- ----- -0.542 RESID 39 (H): ----- 0.398 ----- ----- ----- -0.682 RESID 40 (S): ----- 0.122 ----- ----- ----- 0.759 RESID 41 (G): ----- ----- ----- ----- ----- 0.535 RESID 42 (Q): ----- -0.351 ----- ----- ----- 0.349 RESID 43 (A): ----- -0.562 ----- ----- ----- -0.343 RESID 44 (E): ----- 0.091 ----- ----- ----- -0.174 RESID 45 (G): ----- ----- ----- ----- ----- -1.395 RESID 46 (Y): ----- -0.730 ----- ----- ----- -0.722 RESID 47 (S): ----- -0.089 ----- ----- ----- ----- RESID 48 (Y): ----- 0.080 ----- ----- ----- -0.574 RESID 49 (T): ----- -0.104 ----- ----- ----- -0.117 RESID 50 (D): ----- 0.070 ----- ----- ----- -0.269 RESID 51 (A): ----- 0.110 ----- ----- ----- -0.297 RESID 52 (N): ----- 0.172 ----- ----- ----- 0.134 RESID 53 (I): ----- -0.098 ----- ----- ----- -0.740 RESID 54 (K): ----- 0.063 ----- ----- ----- 1.112 RESID 55 (K): ----- -0.253 ----- ----- ----- -0.095 RESID 56 (N): ----- -0.521 ----- ----- ----- -1.004 RESID 57 (V): ----- -0.068 ----- ----- ----- -0.393 RESID 58 (L): ----- 0.349 ----- ----- ----- 0.341 RESID 59 (W): ----- ----- ----- ----- ----- -0.323 RESID 60 (D): ----- -0.296 ----- ----- ----- 1.585 RESID 61 (E): ----- -0.733 ----- ----- ----- 1.184 RESID 62 (N): ----- 0.009 ----- ----- ----- -0.560 RESID 63 (N): ----- -0.057 ----- ----- ----- 1.397 RESID 64 (M): ----- 0.495 ----- ----- ----- 0.115 RESID 65 (S): ----- -0.518 ----- ----- ----- -0.177 RESID 66 (E): ----- -0.199 ----- ----- ----- -0.193 RESID 67 (Y): ----- 0.174 ----- ----- ----- 1.509 RESID 68 (L): ----- -0.138 ----- ----- ----- -0.144 RESID 69 (T): ----- -0.177 ----- ----- ----- -0.100 RESID 70 (N): ----- 0.484 ----- ----- ----- -1.094 RESID 71 (H): ----- 7.323 ----- ----- ----- 3.017 RESID 72 (A): ----- 2.028 ----- ----- ----- 1.858 RESID 73 (K): ----- 0.436 ----- ----- ----- -0.279 RESID 74 (Y): ----- -0.121 ----- ----- ----- 0.270 RESID 75 (I): ----- 0.145 ----- ----- ----- 1.831 RESID 76 (P): ----- 1.204 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.867 RESID 78 (T): ----- 1.729 ----- ----- ----- 1.300 RESID 79 (K): ----- ----- ----- ----- ----- -0.728 RESID 80 (M): ----- -0.232 ----- ----- ----- 0.894 RESID 81 (A): ----- 0.005 ----- ----- ----- -0.298 RESID 82 (F): ----- 0.052 ----- ----- ----- 0.166 RESID 85 (L): ----- -0.293 ----- ----- ----- -0.224 RESID 86 (K): ----- -0.092 ----- ----- ----- -0.214 RESID 87 (K): ----- -0.090 ----- ----- ----- 0.174 RESID 88 (E): ----- -0.651 ----- ----- ----- -0.613 RESID 89 (K): ----- -0.186 ----- ----- ----- 0.329 RESID 90 (D): ----- -0.387 ----- ----- ----- -1.478 RESID 91 (R): ----- -0.569 ----- ----- ----- -0.060 RESID 92 (N): ----- -0.815 ----- ----- ----- 0.279 RESID 93 (D): ----- -0.466 ----- ----- ----- 0.234 RESID 94 (L): ----- -0.412 ----- ----- ----- 0.020 RESID 95 (I): ----- -0.800 ----- ----- ----- 0.881 RESID 96 (T): ----- -0.234 ----- ----- ----- -0.165 RESID 97 (Y): ----- -0.328 ----- ----- ----- -0.257 RESID 98 (L): ----- -0.613 ----- ----- ----- -0.032 RESID 99 (K): ----- 0.055 ----- ----- ----- 0.073 RESID 100 (K): ----- 0.189 ----- ----- ----- -0.861 RESID 101 (A): ----- -0.058 ----- ----- ----- 0.502 RESID 102 (T): ----- ----- ----- ----- ----- -1.495 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.336 ppm Count: 105 Average Difference: 0.061 +/- 1.341 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: 96 Average Difference: -0.204 +/- 0.945 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.645 -0.367 RESID -3 (F): H 7.737 7.737 8.568 -0.831 RESID -2 (K): HA 3.792 3.792 4.520 -0.728 RESID -2 (K): H 6.597 6.597 7.922 -1.325 RESID 2 (S): HA 3.982 3.982 4.767 -0.785 RESID 2 (S): H 9.365 9.365 8.257 1.108 RESID 3 (A): HA 4.116 4.116 4.174 -0.058 RESID 3 (A): H 8.961 8.961 8.874 0.087 RESID 4 (K): HA 4.325 4.325 3.999 0.326 RESID 4 (K): H 8.198 8.198 8.543 -0.345 RESID 5 (K): HA 4.032 4.032 4.109 -0.077 RESID 5 (K): H 7.710 7.710 7.592 0.118 RESID 6 (G): H 8.619 8.619 7.657 0.962 RESID 7 (A): HA 2.184 2.184 3.115 -0.931 RESID 7 (A): H 7.907 7.907 7.490 0.417 RESID 8 (T): HA 4.095 4.095 3.929 0.166 RESID 8 (T): H 7.159 7.159 7.338 -0.179 RESID 9 (L): HA 3.744 3.744 4.098 -0.354 RESID 9 (L): H 7.867 7.867 8.222 -0.355 RESID 10 (F): HA 3.778 3.778 4.225 -0.447 RESID 10 (F): H 8.400 8.400 8.205 0.195 RESID 11 (K): HA 4.240 4.240 4.218 0.022 RESID 11 (K): H 8.101 8.101 8.595 -0.494 RESID 12 (T): HA 4.240 4.240 4.368 -0.128 RESID 12 (T): H 7.740 7.740 7.652 0.088 RESID 13 (R): HA 4.557 4.557 4.405 0.152 RESID 13 (R): H 8.200 8.200 7.599 0.601 RESID 14 (C): HA 1.474 1.474 4.231 -2.757 RESID 14 (C): H 7.743 7.743 7.699 0.044 RESID 15 (L): HA 6.244 6.244 4.327 1.917 RESID 15 (L): H 8.143 8.143 7.751 0.392 RESID 16 (Q): HA 4.832 4.832 4.115 0.717 RESID 16 (Q): H 9.961 9.961 7.738 2.223 RESID 17 (C): HA 5.661 5.661 4.697 0.964 RESID 17 (C): H 9.961 9.961 7.503 2.458 RESID 18 (H): HA 8.523 8.523 4.883 3.640 RESID 18 (H): H 10.592 10.592 8.734 1.858 RESID 19 (T): HA 6.076 6.076 4.747 1.329 RESID 19 (T): H 10.271 10.271 8.672 1.599 RESID 20 (V): HA 4.851 4.851 4.366 0.485 RESID 20 (V): H 9.167 9.167 8.505 0.662 RESID 21 (E): HA 4.468 4.468 3.927 0.541 RESID 21 (E): H 9.353 9.353 7.754 1.599 RESID 22 (K): HA 3.797 3.797 4.273 -0.476 RESID 22 (K): H 9.566 9.566 8.369 1.197 RESID 23 (G): H 9.546 9.546 8.655 0.891 RESID 24 (G): H 8.353 8.353 7.530 0.823 RESID 25 (P): HA 4.557 4.557 4.081 0.476 RESID 26 (H): HA 4.856 4.856 4.632 0.224 RESID 27 (K): H 8.395 8.395 8.610 -0.215 RESID 28 (V): HA 3.315 3.315 4.271 -0.956 RESID 28 (V): H 7.759 7.759 7.853 -0.094 RESID 29 (G): H 7.665 7.665 7.651 0.014 RESID 30 (P): HA 3.934 3.934 4.372 -0.438 RESID 31 (N): HA 6.160 6.160 4.647 1.513 RESID 31 (N): H 9.976 9.976 8.118 1.858 RESID 32 (L): HA 4.760 4.760 4.670 0.090 RESID 32 (L): H 9.635 9.635 7.890 1.745 RESID 33 (H): HA 4.285 4.285 4.640 -0.355 RESID 33 (H): H 7.334 7.334 8.598 -1.264 RESID 34 (G): H 9.079 9.079 8.627 0.452 RESID 35 (I): HA 3.604 3.604 3.919 -0.315 RESID 35 (I): H 7.151 7.151 7.939 -0.788 RESID 36 (F): HA 4.144 4.144 4.168 -0.024 RESID 36 (F): H 7.787 7.787 8.523 -0.736 RESID 37 (G): H 8.679 8.679 7.653 1.026 RESID 38 (R): H 7.793 7.793 8.176 -0.383 RESID 39 (H): HA 5.100 5.100 4.732 0.368 RESID 39 (H): H 8.030 8.030 8.531 -0.501 RESID 40 (S): HA 4.374 4.374 4.814 -0.440 RESID 40 (S): H 8.708 8.708 7.772 0.936 RESID 41 (G): H 8.616 8.616 8.511 0.105 RESID 42 (Q): HA 4.251 4.251 4.285 -0.034 RESID 42 (Q): H 7.900 7.900 7.197 0.703 RESID 43 (A): HA 4.136 4.136 4.598 -0.462 RESID 43 (A): H 8.191 8.191 8.214 -0.023 RESID 44 (E): HA 4.145 4.145 4.701 -0.556 RESID 44 (E): H 8.663 8.663 8.693 -0.030 RESID 45 (G): H 7.154 7.154 8.806 -1.652 RESID 46 (Y): HA 3.699 3.699 4.684 -0.985 RESID 46 (Y): H 6.933 6.933 7.674 -0.741 RESID 47 (S): HA 4.100 4.100 4.087 0.013 RESID 48 (Y): HA 4.111 4.111 4.167 -0.056 RESID 48 (Y): H 7.563 7.563 8.170 -0.607 RESID 49 (T): HA 4.265 4.265 4.426 -0.161 RESID 49 (T): H 7.989 7.989 8.067 -0.078 RESID 50 (D): HA 4.316 4.316 4.214 0.102 RESID 50 (D): H 8.714 8.714 9.135 -0.421 RESID 51 (A): HA 4.120 4.120 4.052 0.068 RESID 51 (A): H 8.127 8.127 8.480 -0.353 RESID 52 (N): HA 4.659 4.659 4.643 0.016 RESID 52 (N): H 8.407 8.407 8.165 0.242 RESID 53 (I): HA 3.697 3.697 3.857 -0.160 RESID 53 (I): H 7.643 7.643 8.665 -1.022 RESID 54 (K): HA 4.106 4.106 4.058 0.048 RESID 54 (K): H 8.948 8.948 7.755 1.193 RESID 55 (K): HA 4.036 4.036 4.341 -0.305 RESID 55 (K): H 7.419 7.419 7.529 -0.110 RESID 56 (N): HA 4.301 4.301 4.999 -0.698 RESID 56 (N): H 7.414 7.414 8.434 -1.020 RESID 57 (V): HA 3.968 3.968 4.171 -0.203 RESID 57 (V): H 7.776 7.776 8.334 -0.558 RESID 58 (L): HA 3.782 3.782 3.123 0.659 RESID 58 (L): H 8.402 8.402 7.962 0.440 RESID 59 (W): H 7.766 7.766 7.822 -0.056 RESID 60 (D): HA 4.772 4.772 4.854 -0.082 RESID 60 (D): H 9.950 9.950 8.283 1.667 RESID 61 (E): HA 3.300 3.300 4.026 -0.726 RESID 61 (E): H 10.010 10.010 8.794 1.216 RESID 62 (N): HA 4.567 4.567 4.561 0.006 RESID 62 (N): H 8.207 8.207 8.420 -0.213 RESID 63 (N): HA 4.463 4.463 4.486 -0.023 RESID 63 (N): H 9.442 9.442 8.280 1.162 RESID 64 (M): HA 4.330 4.330 3.914 0.416 RESID 64 (M): H 8.891 8.891 8.913 -0.022 RESID 65 (S): HA 3.572 3.572 4.187 -0.615 RESID 65 (S): H 7.660 7.660 8.105 -0.445 RESID 66 (E): HA 3.910 3.910 4.147 -0.237 RESID 66 (E): H 7.657 7.657 7.623 0.034 RESID 67 (Y): HA 4.396 4.396 4.288 0.108 RESID 67 (Y): H 8.935 8.935 7.484 1.451 RESID 68 (L): HA 3.752 3.752 3.855 -0.103 RESID 68 (L): H 8.189 8.189 8.661 -0.472 RESID 69 (T): HA 3.851 3.851 3.912 -0.061 RESID 69 (T): H 7.421 7.421 7.614 -0.193 RESID 70 (N): HA 5.002 5.002 4.862 0.140 RESID 70 (N): H 6.632 6.632 7.420 -0.788 RESID 71 (H): HA 10.271 10.271 3.933 6.338 RESID 71 (H): H 11.262 11.262 8.883 2.379 RESID 72 (A): HA 6.225 6.225 4.231 1.994 RESID 72 (A): H 9.567 9.567 8.437 1.130 RESID 73 (K): HA 4.461 4.461 3.958 0.503 RESID 73 (K): H 8.017 8.017 7.196 0.821 RESID 74 (Y): HA 4.213 4.213 4.384 -0.171 RESID 74 (Y): H 8.270 8.270 8.381 -0.111 RESID 75 (I): HA 4.755 4.755 4.580 0.175 RESID 75 (I): H 9.605 9.605 7.826 1.779 RESID 76 (P): HA 5.515 5.515 4.564 0.951 RESID 77 (G): H 9.364 9.364 8.691 0.673 RESID 78 (T): HA 5.970 5.970 4.557 1.413 RESID 78 (T): H 8.938 8.938 7.561 1.377 RESID 79 (K): H 8.058 8.058 8.699 -0.641 RESID 80 (M): HA 4.582 4.582 4.668 -0.086 RESID 80 (M): H 8.681 8.681 8.183 0.498 RESID 81 (A): HA 5.162 5.162 4.414 0.748 RESID 81 (A): H 8.014 8.014 8.550 -0.536 RESID 82 (F): HA 4.424 4.424 4.624 -0.200 RESID 82 (F): H 8.708 8.708 7.643 1.065 RESID 85 (L): HA 3.992 3.992 4.596 -0.604 RESID 85 (L): H 8.409 8.409 8.371 0.038 RESID 86 (K): HA 3.970 3.970 4.042 -0.072 RESID 86 (K): H 8.165 8.165 7.661 0.504 RESID 87 (K): HA 4.325 4.325 4.226 0.099 RESID 87 (K): H 8.256 8.256 8.001 0.255 RESID 88 (E): HA 3.335 3.335 3.966 -0.631 RESID 88 (E): H 8.436 8.436 9.055 -0.619 RESID 89 (K): HA 3.840 3.840 3.951 -0.111 RESID 89 (K): H 8.711 8.711 8.309 0.402 RESID 90 (D): HA 4.062 4.062 4.449 -0.387 RESID 90 (D): H 6.317 6.317 7.967 -1.650 RESID 91 (R): HA 3.416 3.416 3.981 -0.565 RESID 91 (R): H 7.422 7.422 7.844 -0.422 RESID 92 (N): HA 3.838 3.838 4.538 -0.700 RESID 92 (N): H 8.486 8.486 8.588 -0.102 RESID 93 (D): HA 4.019 4.019 4.475 -0.456 RESID 93 (D): H 8.620 8.620 8.346 0.274 RESID 94 (L): HA 3.636 3.636 4.150 -0.514 RESID 94 (L): H 8.189 8.189 8.491 -0.302 RESID 95 (I): HA 2.826 2.826 3.778 -0.952 RESID 95 (I): H 8.672 8.672 7.956 0.716 RESID 96 (T): HA 3.825 3.825 3.938 -0.113 RESID 96 (T): H 7.928 7.928 8.466 -0.538 RESID 97 (Y): HA 3.981 3.981 4.217 -0.236 RESID 97 (Y): H 7.499 7.499 7.903 -0.404 RESID 98 (L): HA 2.939 2.939 3.397 -0.458 RESID 98 (L): H 8.853 8.853 7.934 0.919 RESID 99 (K): HA 3.286 3.286 3.318 -0.032 RESID 99 (K): H 8.294 8.294 8.457 -0.163 RESID 100 (K): HA 4.117 4.117 3.884 0.233 RESID 100 (K): H 6.365 6.365 7.276 -0.911 RESID 101 (A): HA 3.883 3.883 3.929 -0.045 RESID 101 (A): H 8.188 8.188 7.296 0.892 RESID 102 (T): H 6.404 6.404 7.664 -1.260 N HA C CA CB H RESID -2 (K): ----- -0.728 ----- ----- ----- -1.325 RESID 2 (S): ----- -0.785 ----- ----- ----- 1.108 RESID 3 (A): ----- -0.058 ----- ----- ----- 0.087 RESID 4 (K): ----- 0.326 ----- ----- ----- -0.345 RESID 5 (K): ----- -0.077 ----- ----- ----- 0.118 RESID 6 (G): ----- ----- ----- ----- ----- 0.962 RESID 7 (A): ----- -0.931 ----- ----- ----- 0.417 RESID 8 (T): ----- 0.166 ----- ----- ----- -0.179 RESID 9 (L): ----- -0.354 ----- ----- ----- -0.355 RESID 10 (F): ----- -0.447 ----- ----- ----- 0.195 RESID 11 (K): ----- 0.022 ----- ----- ----- -0.494 RESID 12 (T): ----- -0.128 ----- ----- ----- 0.088 RESID 13 (R): ----- 0.152 ----- ----- ----- 0.601 RESID 14 (C): ----- -2.757 ----- ----- ----- 0.044 RESID 15 (L): ----- 1.917 ----- ----- ----- 0.392 RESID 16 (Q): ----- 0.717 ----- ----- ----- 2.223 RESID 17 (C): ----- 0.964 ----- ----- ----- 2.458 RESID 18 (H): ----- 3.640 ----- ----- ----- 1.858 RESID 19 (T): ----- 1.329 ----- ----- ----- 1.599 RESID 20 (V): ----- 0.485 ----- ----- ----- 0.662 RESID 21 (E): ----- 0.541 ----- ----- ----- 1.599 RESID 22 (K): ----- -0.476 ----- ----- ----- 1.197 RESID 23 (G): ----- ----- ----- ----- ----- 0.891 RESID 24 (G): ----- ----- ----- ----- ----- 0.823 RESID 25 (P): ----- 0.476 ----- ----- ----- ----- RESID 26 (H): ----- 0.224 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.215 RESID 28 (V): ----- -0.956 ----- ----- ----- -0.094 RESID 29 (G): ----- ----- ----- ----- ----- 0.014 RESID 30 (P): ----- -0.438 ----- ----- ----- ----- RESID 31 (N): ----- 1.513 ----- ----- ----- 1.858 RESID 32 (L): ----- 0.090 ----- ----- ----- 1.745 RESID 33 (H): ----- -0.355 ----- ----- ----- -1.264 RESID 34 (G): ----- ----- ----- ----- ----- 0.452 RESID 35 (I): ----- -0.315 ----- ----- ----- -0.788 RESID 36 (F): ----- -0.024 ----- ----- ----- -0.736 RESID 37 (G): ----- ----- ----- ----- ----- 1.026 RESID 38 (R): ----- ----- ----- ----- ----- -0.383 RESID 39 (H): ----- 0.368 ----- ----- ----- -0.501 RESID 40 (S): ----- -0.440 ----- ----- ----- 0.936 RESID 41 (G): ----- ----- ----- ----- ----- 0.105 RESID 42 (Q): ----- -0.034 ----- ----- ----- 0.703 RESID 43 (A): ----- -0.462 ----- ----- ----- -0.023 RESID 44 (E): ----- -0.556 ----- ----- ----- -0.030 RESID 45 (G): ----- ----- ----- ----- ----- -1.652 RESID 46 (Y): ----- -0.985 ----- ----- ----- -0.741 RESID 47 (S): ----- 0.013 ----- ----- ----- ----- RESID 48 (Y): ----- -0.056 ----- ----- ----- -0.607 RESID 49 (T): ----- -0.161 ----- ----- ----- -0.078 RESID 50 (D): ----- 0.102 ----- ----- ----- -0.421 RESID 51 (A): ----- 0.068 ----- ----- ----- -0.353 RESID 52 (N): ----- 0.016 ----- ----- ----- 0.242 RESID 53 (I): ----- -0.160 ----- ----- ----- -1.022 RESID 54 (K): ----- 0.048 ----- ----- ----- 1.193 RESID 55 (K): ----- -0.305 ----- ----- ----- -0.110 RESID 56 (N): ----- -0.698 ----- ----- ----- -1.020 RESID 57 (V): ----- -0.203 ----- ----- ----- -0.558 RESID 58 (L): ----- 0.659 ----- ----- ----- 0.440 RESID 59 (W): ----- ----- ----- ----- ----- -0.056 RESID 60 (D): ----- -0.082 ----- ----- ----- 1.667 RESID 61 (E): ----- -0.726 ----- ----- ----- 1.216 RESID 62 (N): ----- 0.006 ----- ----- ----- -0.213 RESID 63 (N): ----- -0.023 ----- ----- ----- 1.162 RESID 64 (M): ----- 0.416 ----- ----- ----- -0.022 RESID 65 (S): ----- -0.615 ----- ----- ----- -0.445 RESID 66 (E): ----- -0.237 ----- ----- ----- 0.034 RESID 67 (Y): ----- 0.108 ----- ----- ----- 1.451 RESID 68 (L): ----- -0.103 ----- ----- ----- -0.472 RESID 69 (T): ----- -0.061 ----- ----- ----- -0.193 RESID 70 (N): ----- 0.140 ----- ----- ----- -0.788 RESID 71 (H): ----- 6.338 ----- ----- ----- 2.379 RESID 72 (A): ----- 1.994 ----- ----- ----- 1.130 RESID 73 (K): ----- 0.503 ----- ----- ----- 0.821 RESID 74 (Y): ----- -0.171 ----- ----- ----- -0.111 RESID 75 (I): ----- 0.175 ----- ----- ----- 1.779 RESID 76 (P): ----- 0.951 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.673 RESID 78 (T): ----- 1.413 ----- ----- ----- 1.377 RESID 79 (K): ----- ----- ----- ----- ----- -0.641 RESID 80 (M): ----- -0.086 ----- ----- ----- 0.498 RESID 81 (A): ----- 0.748 ----- ----- ----- -0.536 RESID 82 (F): ----- -0.200 ----- ----- ----- 1.065 RESID 85 (L): ----- -0.604 ----- ----- ----- 0.038 RESID 86 (K): ----- -0.072 ----- ----- ----- 0.504 RESID 87 (K): ----- 0.099 ----- ----- ----- 0.255 RESID 88 (E): ----- -0.631 ----- ----- ----- -0.619 RESID 89 (K): ----- -0.111 ----- ----- ----- 0.402 RESID 90 (D): ----- -0.387 ----- ----- ----- -1.650 RESID 91 (R): ----- -0.565 ----- ----- ----- -0.422 RESID 92 (N): ----- -0.700 ----- ----- ----- -0.102 RESID 93 (D): ----- -0.456 ----- ----- ----- 0.274 RESID 94 (L): ----- -0.514 ----- ----- ----- -0.302 RESID 95 (I): ----- -0.952 ----- ----- ----- 0.716 RESID 96 (T): ----- -0.113 ----- ----- ----- -0.538 RESID 97 (Y): ----- -0.236 ----- ----- ----- -0.404 RESID 98 (L): ----- -0.458 ----- ----- ----- 0.919 RESID 99 (K): ----- -0.032 ----- ----- ----- -0.163 RESID 100 (K): ----- 0.233 ----- ----- ----- -0.911 RESID 101 (A): ----- -0.045 ----- ----- ----- 0.892 RESID 102 (T): ----- ----- ----- ----- ----- -1.260 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.266 ppm Count: 105 Average Difference: 0.069 +/- 1.271 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: 0.925 ppm Count: 96 Average Difference: -0.222 +/- 0.903 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.766 -0.488 RESID -3 (F): H 7.737 7.737 7.127 0.610 RESID -2 (K): HA 3.792 3.792 4.211 -0.419 RESID -2 (K): H 6.597 6.597 8.552 -1.955 RESID 2 (S): HA 3.982 3.982 4.837 -0.855 RESID 2 (S): H 9.365 9.365 8.375 0.990 RESID 3 (A): HA 4.116 4.116 4.254 -0.138 RESID 3 (A): H 8.961 8.961 8.963 -0.002 RESID 4 (K): HA 4.325 4.325 4.000 0.325 RESID 4 (K): H 8.198 8.198 8.533 -0.335 RESID 5 (K): HA 4.032 4.032 4.129 -0.097 RESID 5 (K): H 7.710 7.710 7.490 0.220 RESID 6 (G): H 8.619 8.619 7.898 0.721 RESID 7 (A): HA 2.184 2.184 3.367 -1.183 RESID 7 (A): H 7.907 7.907 8.514 -0.607 RESID 8 (T): HA 4.095 4.095 4.028 0.067 RESID 8 (T): H 7.159 7.159 7.636 -0.477 RESID 9 (L): HA 3.744 3.744 3.984 -0.240 RESID 9 (L): H 7.867 7.867 7.846 0.021 RESID 10 (F): HA 3.778 3.778 4.166 -0.388 RESID 10 (F): H 8.400 8.400 7.756 0.644 RESID 11 (K): HA 4.240 4.240 4.170 0.070 RESID 11 (K): H 8.101 8.101 7.605 0.496 RESID 12 (T): HA 4.240 4.240 4.378 -0.138 RESID 12 (T): H 7.740 7.740 8.134 -0.394 RESID 13 (R): HA 4.557 4.557 4.465 0.092 RESID 13 (R): H 8.200 8.200 7.689 0.511 RESID 14 (C): HA 1.474 1.474 4.246 -2.772 RESID 14 (C): H 7.743 7.743 7.697 0.046 RESID 15 (L): HA 6.244 6.244 4.354 1.890 RESID 15 (L): H 8.143 8.143 7.990 0.153 RESID 16 (Q): HA 4.832 4.832 4.030 0.802 RESID 16 (Q): H 9.961 9.961 7.755 2.206 RESID 17 (C): HA 5.661 5.661 4.727 0.934 RESID 17 (C): H 9.961 9.961 7.615 2.346 RESID 18 (H): HA 8.523 8.523 4.914 3.609 RESID 18 (H): H 10.592 10.592 8.702 1.890 RESID 19 (T): HA 6.076 6.076 4.737 1.339 RESID 19 (T): H 10.271 10.271 8.617 1.654 RESID 20 (V): HA 4.851 4.851 3.888 0.963 RESID 20 (V): H 9.167 9.167 8.484 0.683 RESID 21 (E): HA 4.468 4.468 4.022 0.446 RESID 21 (E): H 9.353 9.353 7.773 1.580 RESID 22 (K): HA 3.797 3.797 3.851 -0.054 RESID 22 (K): H 9.566 9.566 8.403 1.163 RESID 23 (G): H 9.546 9.546 9.397 0.149 RESID 24 (G): H 8.353 8.353 8.427 -0.074 RESID 25 (P): HA 4.557 4.557 4.281 0.276 RESID 26 (H): HA 4.856 4.856 5.132 -0.276 RESID 27 (K): H 8.395 8.395 8.006 0.389 RESID 28 (V): HA 3.315 3.315 4.219 -0.904 RESID 28 (V): H 7.759 7.759 7.981 -0.222 RESID 29 (G): H 7.665 7.665 7.576 0.089 RESID 30 (P): HA 3.934 3.934 4.441 -0.507 RESID 31 (N): HA 6.160 6.160 4.536 1.624 RESID 31 (N): H 9.976 9.976 7.999 1.977 RESID 32 (L): HA 4.760 4.760 4.333 0.427 RESID 32 (L): H 9.635 9.635 7.861 1.774 RESID 33 (H): HA 4.285 4.285 4.235 0.050 RESID 33 (H): H 7.334 7.334 8.486 -1.152 RESID 34 (G): H 9.079 9.079 8.761 0.318 RESID 35 (I): HA 3.604 3.604 4.013 -0.409 RESID 35 (I): H 7.151 7.151 7.827 -0.676 RESID 36 (F): HA 4.144 4.144 4.241 -0.097 RESID 36 (F): H 7.787 7.787 8.671 -0.884 RESID 37 (G): H 8.679 8.679 7.631 1.048 RESID 38 (R): H 7.793 7.793 8.105 -0.312 RESID 39 (H): HA 5.100 5.100 4.746 0.354 RESID 39 (H): H 8.030 8.030 8.738 -0.708 RESID 40 (S): HA 4.374 4.374 4.311 0.063 RESID 40 (S): H 8.708 8.708 7.745 0.963 RESID 41 (G): H 8.616 8.616 8.070 0.546 RESID 42 (Q): HA 4.251 4.251 4.518 -0.267 RESID 42 (Q): H 7.900 7.900 7.784 0.116 RESID 43 (A): HA 4.136 4.136 4.702 -0.566 RESID 43 (A): H 8.191 8.191 8.553 -0.362 RESID 44 (E): HA 4.145 4.145 4.241 -0.096 RESID 44 (E): H 8.663 8.663 9.143 -0.480 RESID 45 (G): H 7.154 7.154 8.229 -1.075 RESID 46 (Y): HA 3.699 3.699 4.570 -0.871 RESID 46 (Y): H 6.933 6.933 6.861 0.072 RESID 47 (S): HA 4.100 4.100 4.034 0.066 RESID 48 (Y): HA 4.111 4.111 3.978 0.133 RESID 48 (Y): H 7.563 7.563 8.328 -0.765 RESID 49 (T): HA 4.265 4.265 4.358 -0.093 RESID 49 (T): H 7.989 7.989 8.190 -0.201 RESID 50 (D): HA 4.316 4.316 4.225 0.091 RESID 50 (D): H 8.714 8.714 9.079 -0.365 RESID 51 (A): HA 4.120 4.120 4.071 0.049 RESID 51 (A): H 8.127 8.127 8.475 -0.348 RESID 52 (N): HA 4.659 4.659 4.552 0.107 RESID 52 (N): H 8.407 8.407 8.386 0.021 RESID 53 (I): HA 3.697 3.697 3.804 -0.107 RESID 53 (I): H 7.643 7.643 8.553 -0.910 RESID 54 (K): HA 4.106 4.106 4.085 0.021 RESID 54 (K): H 8.948 8.948 7.802 1.146 RESID 55 (K): HA 4.036 4.036 4.299 -0.263 RESID 55 (K): H 7.419 7.419 7.399 0.020 RESID 56 (N): HA 4.301 4.301 4.921 -0.620 RESID 56 (N): H 7.414 7.414 8.433 -1.019 RESID 57 (V): HA 3.968 3.968 3.999 -0.031 RESID 57 (V): H 7.776 7.776 8.144 -0.368 RESID 58 (L): HA 3.782 3.782 3.380 0.402 RESID 58 (L): H 8.402 8.402 8.040 0.362 RESID 59 (W): H 7.766 7.766 7.968 -0.202 RESID 60 (D): HA 4.772 4.772 4.892 -0.120 RESID 60 (D): H 9.950 9.950 8.242 1.708 RESID 61 (E): HA 3.300 3.300 3.905 -0.605 RESID 61 (E): H 10.010 10.010 8.831 1.179 RESID 62 (N): HA 4.567 4.567 4.529 0.038 RESID 62 (N): H 8.207 8.207 8.491 -0.284 RESID 63 (N): HA 4.463 4.463 4.352 0.111 RESID 63 (N): H 9.442 9.442 8.342 1.100 RESID 64 (M): HA 4.330 4.330 3.901 0.429 RESID 64 (M): H 8.891 8.891 8.677 0.214 RESID 65 (S): HA 3.572 3.572 3.949 -0.377 RESID 65 (S): H 7.660 7.660 7.614 0.046 RESID 66 (E): HA 3.910 3.910 4.130 -0.220 RESID 66 (E): H 7.657 7.657 7.562 0.095 RESID 67 (Y): HA 4.396 4.396 4.408 -0.012 RESID 67 (Y): H 8.935 8.935 7.314 1.621 RESID 68 (L): HA 3.752 3.752 3.720 0.032 RESID 68 (L): H 8.189 8.189 8.008 0.181 RESID 69 (T): HA 3.851 3.851 3.938 -0.087 RESID 69 (T): H 7.421 7.421 7.395 0.026 RESID 70 (N): HA 5.002 5.002 4.867 0.135 RESID 70 (N): H 6.632 6.632 7.466 -0.834 RESID 71 (H): HA 10.271 10.271 3.471 6.800 RESID 71 (H): H 11.262 11.262 8.942 2.320 RESID 72 (A): HA 6.225 6.225 4.571 1.654 RESID 72 (A): H 9.567 9.567 7.615 1.952 RESID 73 (K): HA 4.461 4.461 4.030 0.431 RESID 73 (K): H 8.017 8.017 7.671 0.346 RESID 74 (Y): HA 4.213 4.213 4.585 -0.372 RESID 74 (Y): H 8.270 8.270 8.530 -0.260 RESID 75 (I): HA 4.755 4.755 4.626 0.129 RESID 75 (I): H 9.605 9.605 7.817 1.788 RESID 76 (P): HA 5.515 5.515 4.359 1.156 RESID 77 (G): H 9.364 9.364 8.478 0.886 RESID 78 (T): HA 5.970 5.970 4.327 1.643 RESID 78 (T): H 8.938 8.938 7.948 0.990 RESID 79 (K): H 8.058 8.058 8.499 -0.441 RESID 80 (M): HA 4.582 4.582 4.673 -0.091 RESID 80 (M): H 8.681 8.681 8.458 0.223 RESID 81 (A): HA 5.162 5.162 4.374 0.788 RESID 81 (A): H 8.014 8.014 8.667 -0.653 RESID 82 (F): HA 4.424 4.424 4.208 0.216 RESID 82 (F): H 8.708 8.708 7.491 1.217 RESID 85 (L): HA 3.992 3.992 4.299 -0.307 RESID 85 (L): H 8.409 8.409 8.716 -0.307 RESID 86 (K): HA 3.970 3.970 4.066 -0.096 RESID 86 (K): H 8.165 8.165 8.300 -0.135 RESID 87 (K): HA 4.325 4.325 4.351 -0.026 RESID 87 (K): H 8.256 8.256 7.931 0.325 RESID 88 (E): HA 3.335 3.335 3.970 -0.635 RESID 88 (E): H 8.436 8.436 9.069 -0.633 RESID 89 (K): HA 3.840 3.840 3.999 -0.159 RESID 89 (K): H 8.711 8.711 8.361 0.350 RESID 90 (D): HA 4.062 4.062 4.417 -0.355 RESID 90 (D): H 6.317 6.317 7.945 -1.628 RESID 91 (R): HA 3.416 3.416 3.904 -0.488 RESID 91 (R): H 7.422 7.422 7.542 -0.120 RESID 92 (N): HA 3.838 3.838 4.632 -0.794 RESID 92 (N): H 8.486 8.486 8.523 -0.037 RESID 93 (D): HA 4.019 4.019 4.521 -0.502 RESID 93 (D): H 8.620 8.620 8.338 0.282 RESID 94 (L): HA 3.636 3.636 4.137 -0.501 RESID 94 (L): H 8.189 8.189 8.461 -0.272 RESID 95 (I): HA 2.826 2.826 3.728 -0.902 RESID 95 (I): H 8.672 8.672 7.672 1.000 RESID 96 (T): HA 3.825 3.825 4.079 -0.254 RESID 96 (T): H 7.928 7.928 8.200 -0.272 RESID 97 (Y): HA 3.981 3.981 4.256 -0.275 RESID 97 (Y): H 7.499 7.499 7.717 -0.218 RESID 98 (L): HA 2.939 2.939 3.438 -0.499 RESID 98 (L): H 8.853 8.853 7.754 1.099 RESID 99 (K): HA 3.286 3.286 3.511 -0.225 RESID 99 (K): H 8.294 8.294 8.673 -0.379 RESID 100 (K): HA 4.117 4.117 3.936 0.181 RESID 100 (K): H 6.365 6.365 7.261 -0.896 RESID 101 (A): HA 3.883 3.883 3.949 -0.066 RESID 101 (A): H 8.188 8.188 7.227 0.961 RESID 102 (T): H 6.404 6.404 7.776 -1.372 N HA C CA CB H RESID -2 (K): ----- -0.419 ----- ----- ----- -1.955 RESID 2 (S): ----- -0.855 ----- ----- ----- 0.990 RESID 3 (A): ----- -0.138 ----- ----- ----- -0.002 RESID 4 (K): ----- 0.325 ----- ----- ----- -0.335 RESID 5 (K): ----- -0.097 ----- ----- ----- 0.220 RESID 6 (G): ----- ----- ----- ----- ----- 0.721 RESID 7 (A): ----- -1.183 ----- ----- ----- -0.607 RESID 8 (T): ----- 0.067 ----- ----- ----- -0.477 RESID 9 (L): ----- -0.240 ----- ----- ----- 0.021 RESID 10 (F): ----- -0.388 ----- ----- ----- 0.644 RESID 11 (K): ----- 0.070 ----- ----- ----- 0.496 RESID 12 (T): ----- -0.138 ----- ----- ----- -0.394 RESID 13 (R): ----- 0.092 ----- ----- ----- 0.511 RESID 14 (C): ----- -2.772 ----- ----- ----- 0.046 RESID 15 (L): ----- 1.890 ----- ----- ----- 0.153 RESID 16 (Q): ----- 0.802 ----- ----- ----- 2.206 RESID 17 (C): ----- 0.934 ----- ----- ----- 2.346 RESID 18 (H): ----- 3.609 ----- ----- ----- 1.890 RESID 19 (T): ----- 1.339 ----- ----- ----- 1.654 RESID 20 (V): ----- 0.963 ----- ----- ----- 0.683 RESID 21 (E): ----- 0.446 ----- ----- ----- 1.580 RESID 22 (K): ----- -0.054 ----- ----- ----- 1.163 RESID 23 (G): ----- ----- ----- ----- ----- 0.149 RESID 24 (G): ----- ----- ----- ----- ----- -0.074 RESID 25 (P): ----- 0.276 ----- ----- ----- ----- RESID 26 (H): ----- -0.276 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.389 RESID 28 (V): ----- -0.904 ----- ----- ----- -0.222 RESID 29 (G): ----- ----- ----- ----- ----- 0.089 RESID 30 (P): ----- -0.507 ----- ----- ----- ----- RESID 31 (N): ----- 1.624 ----- ----- ----- 1.977 RESID 32 (L): ----- 0.427 ----- ----- ----- 1.774 RESID 33 (H): ----- 0.050 ----- ----- ----- -1.152 RESID 34 (G): ----- ----- ----- ----- ----- 0.318 RESID 35 (I): ----- -0.409 ----- ----- ----- -0.676 RESID 36 (F): ----- -0.097 ----- ----- ----- -0.884 RESID 37 (G): ----- ----- ----- ----- ----- 1.048 RESID 38 (R): ----- ----- ----- ----- ----- -0.312 RESID 39 (H): ----- 0.354 ----- ----- ----- -0.708 RESID 40 (S): ----- 0.063 ----- ----- ----- 0.963 RESID 41 (G): ----- ----- ----- ----- ----- 0.546 RESID 42 (Q): ----- -0.267 ----- ----- ----- 0.116 RESID 43 (A): ----- -0.566 ----- ----- ----- -0.362 RESID 44 (E): ----- -0.096 ----- ----- ----- -0.480 RESID 45 (G): ----- ----- ----- ----- ----- -1.075 RESID 46 (Y): ----- -0.871 ----- ----- ----- 0.072 RESID 47 (S): ----- 0.066 ----- ----- ----- ----- RESID 48 (Y): ----- 0.133 ----- ----- ----- -0.765 RESID 49 (T): ----- -0.093 ----- ----- ----- -0.201 RESID 50 (D): ----- 0.091 ----- ----- ----- -0.365 RESID 51 (A): ----- 0.049 ----- ----- ----- -0.348 RESID 52 (N): ----- 0.107 ----- ----- ----- 0.021 RESID 53 (I): ----- -0.107 ----- ----- ----- -0.910 RESID 54 (K): ----- 0.021 ----- ----- ----- 1.146 RESID 55 (K): ----- -0.263 ----- ----- ----- 0.020 RESID 56 (N): ----- -0.620 ----- ----- ----- -1.019 RESID 57 (V): ----- -0.031 ----- ----- ----- -0.368 RESID 58 (L): ----- 0.402 ----- ----- ----- 0.362 RESID 59 (W): ----- ----- ----- ----- ----- -0.202 RESID 60 (D): ----- -0.120 ----- ----- ----- 1.708 RESID 61 (E): ----- -0.605 ----- ----- ----- 1.179 RESID 62 (N): ----- 0.038 ----- ----- ----- -0.284 RESID 63 (N): ----- 0.111 ----- ----- ----- 1.100 RESID 64 (M): ----- 0.429 ----- ----- ----- 0.214 RESID 65 (S): ----- -0.377 ----- ----- ----- 0.046 RESID 66 (E): ----- -0.220 ----- ----- ----- 0.095 RESID 67 (Y): ----- -0.012 ----- ----- ----- 1.621 RESID 68 (L): ----- 0.032 ----- ----- ----- 0.181 RESID 69 (T): ----- -0.087 ----- ----- ----- 0.026 RESID 70 (N): ----- 0.135 ----- ----- ----- -0.834 RESID 71 (H): ----- 6.800 ----- ----- ----- 2.320 RESID 72 (A): ----- 1.654 ----- ----- ----- 1.952 RESID 73 (K): ----- 0.431 ----- ----- ----- 0.346 RESID 74 (Y): ----- -0.372 ----- ----- ----- -0.260 RESID 75 (I): ----- 0.129 ----- ----- ----- 1.788 RESID 76 (P): ----- 1.156 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.886 RESID 78 (T): ----- 1.643 ----- ----- ----- 0.990 RESID 79 (K): ----- ----- ----- ----- ----- -0.441 RESID 80 (M): ----- -0.091 ----- ----- ----- 0.223 RESID 81 (A): ----- 0.788 ----- ----- ----- -0.653 RESID 82 (F): ----- 0.216 ----- ----- ----- 1.217 RESID 85 (L): ----- -0.307 ----- ----- ----- -0.307 RESID 86 (K): ----- -0.096 ----- ----- ----- -0.135 RESID 87 (K): ----- -0.026 ----- ----- ----- 0.325 RESID 88 (E): ----- -0.635 ----- ----- ----- -0.633 RESID 89 (K): ----- -0.159 ----- ----- ----- 0.350 RESID 90 (D): ----- -0.355 ----- ----- ----- -1.628 RESID 91 (R): ----- -0.488 ----- ----- ----- -0.120 RESID 92 (N): ----- -0.794 ----- ----- ----- -0.037 RESID 93 (D): ----- -0.502 ----- ----- ----- 0.282 RESID 94 (L): ----- -0.501 ----- ----- ----- -0.272 RESID 95 (I): ----- -0.902 ----- ----- ----- 1.000 RESID 96 (T): ----- -0.254 ----- ----- ----- -0.272 RESID 97 (Y): ----- -0.275 ----- ----- ----- -0.218 RESID 98 (L): ----- -0.499 ----- ----- ----- 1.099 RESID 99 (K): ----- -0.225 ----- ----- ----- -0.379 RESID 100 (K): ----- 0.181 ----- ----- ----- -0.896 RESID 101 (A): ----- -0.066 ----- ----- ----- 0.961 RESID 102 (T): ----- ----- ----- ----- ----- -1.372 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.297 ppm Count: 105 Average Difference: 0.050 +/- 1.302 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: 0.927 ppm Count: 96 Average Difference: -0.231 +/- 0.902 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.817 -0.539 RESID -3 (F): H 7.737 7.737 7.986 -0.249 RESID -2 (K): HA 3.792 3.792 4.239 -0.447 RESID -2 (K): H 6.597 6.597 8.613 -2.016 RESID 2 (S): HA 3.982 3.982 4.869 -0.887 RESID 2 (S): H 9.365 9.365 8.337 1.028 RESID 3 (A): HA 4.116 4.116 4.782 -0.666 RESID 3 (A): H 8.961 8.961 8.701 0.260 RESID 4 (K): HA 4.325 4.325 4.075 0.250 RESID 4 (K): H 8.198 8.198 8.641 -0.443 RESID 5 (K): HA 4.032 4.032 4.137 -0.105 RESID 5 (K): H 7.710 7.710 8.276 -0.566 RESID 6 (G): H 8.619 8.619 8.347 0.272 RESID 7 (A): HA 2.184 2.184 3.239 -1.055 RESID 7 (A): H 7.907 7.907 8.292 -0.385 RESID 8 (T): HA 4.095 4.095 4.007 0.088 RESID 8 (T): H 7.159 7.159 7.531 -0.372 RESID 9 (L): HA 3.744 3.744 4.096 -0.352 RESID 9 (L): H 7.867 7.867 7.820 0.047 RESID 10 (F): HA 3.778 3.778 4.218 -0.440 RESID 10 (F): H 8.400 8.400 7.736 0.664 RESID 11 (K): HA 4.240 4.240 4.184 0.056 RESID 11 (K): H 8.101 8.101 7.668 0.433 RESID 12 (T): HA 4.240 4.240 4.414 -0.174 RESID 12 (T): H 7.740 7.740 8.297 -0.557 RESID 13 (R): HA 4.557 4.557 4.530 0.027 RESID 13 (R): H 8.200 8.200 7.600 0.600 RESID 14 (C): HA 1.474 1.474 4.280 -2.806 RESID 14 (C): H 7.743 7.743 7.660 0.083 RESID 15 (L): HA 6.244 6.244 4.300 1.944 RESID 15 (L): H 8.143 8.143 7.873 0.270 RESID 16 (Q): HA 4.832 4.832 4.054 0.778 RESID 16 (Q): H 9.961 9.961 7.711 2.250 RESID 17 (C): HA 5.661 5.661 4.655 1.006 RESID 17 (C): H 9.961 9.961 7.522 2.439 RESID 18 (H): HA 8.523 8.523 4.969 3.554 RESID 18 (H): H 10.592 10.592 8.627 1.965 RESID 19 (T): HA 6.076 6.076 4.741 1.335 RESID 19 (T): H 10.271 10.271 8.662 1.609 RESID 20 (V): HA 4.851 4.851 4.546 0.305 RESID 20 (V): H 9.167 9.167 8.553 0.614 RESID 21 (E): HA 4.468 4.468 4.057 0.411 RESID 21 (E): H 9.353 9.353 7.877 1.476 RESID 22 (K): HA 3.797 3.797 3.934 -0.137 RESID 22 (K): H 9.566 9.566 8.087 1.479 RESID 23 (G): H 9.546 9.546 8.785 0.761 RESID 24 (G): H 8.353 8.353 8.202 0.151 RESID 25 (P): HA 4.557 4.557 4.114 0.443 RESID 26 (H): HA 4.856 4.856 4.375 0.481 RESID 27 (K): H 8.395 8.395 8.441 -0.046 RESID 28 (V): HA 3.315 3.315 4.177 -0.862 RESID 28 (V): H 7.759 7.759 7.754 0.005 RESID 29 (G): H 7.665 7.665 7.525 0.140 RESID 30 (P): HA 3.934 3.934 4.193 -0.259 RESID 31 (N): HA 6.160 6.160 5.001 1.159 RESID 31 (N): H 9.976 9.976 8.714 1.262 RESID 32 (L): HA 4.760 4.760 4.753 0.007 RESID 32 (L): H 9.635 9.635 8.551 1.084 RESID 33 (H): HA 4.285 4.285 4.673 -0.388 RESID 33 (H): H 7.334 7.334 8.806 -1.472 RESID 34 (G): H 9.079 9.079 8.653 0.426 RESID 35 (I): HA 3.604 3.604 3.828 -0.224 RESID 35 (I): H 7.151 7.151 7.993 -0.842 RESID 36 (F): HA 4.144 4.144 4.160 -0.016 RESID 36 (F): H 7.787 7.787 8.348 -0.561 RESID 37 (G): H 8.679 8.679 7.781 0.898 RESID 38 (R): H 7.793 7.793 8.225 -0.432 RESID 39 (H): HA 5.100 5.100 4.750 0.350 RESID 39 (H): H 8.030 8.030 8.863 -0.833 RESID 40 (S): HA 4.374 4.374 4.188 0.186 RESID 40 (S): H 8.708 8.708 7.864 0.844 RESID 41 (G): H 8.616 8.616 7.886 0.730 RESID 42 (Q): HA 4.251 4.251 4.562 -0.311 RESID 42 (Q): H 7.900 7.900 7.734 0.166 RESID 43 (A): HA 4.136 4.136 4.795 -0.659 RESID 43 (A): H 8.191 8.191 8.556 -0.365 RESID 44 (E): HA 4.145 4.145 4.349 -0.204 RESID 44 (E): H 8.663 8.663 8.950 -0.287 RESID 45 (G): H 7.154 7.154 8.382 -1.228 RESID 46 (Y): HA 3.699 3.699 4.583 -0.884 RESID 46 (Y): H 6.933 6.933 7.952 -1.019 RESID 47 (S): HA 4.100 4.100 4.156 -0.056 RESID 48 (Y): HA 4.111 4.111 4.072 0.039 RESID 48 (Y): H 7.563 7.563 8.448 -0.885 RESID 49 (T): HA 4.265 4.265 4.328 -0.063 RESID 49 (T): H 7.989 7.989 8.133 -0.144 RESID 50 (D): HA 4.316 4.316 4.219 0.097 RESID 50 (D): H 8.714 8.714 9.122 -0.408 RESID 51 (A): HA 4.120 4.120 4.009 0.111 RESID 51 (A): H 8.127 8.127 8.413 -0.286 RESID 52 (N): HA 4.659 4.659 4.530 0.129 RESID 52 (N): H 8.407 8.407 8.305 0.102 RESID 53 (I): HA 3.697 3.697 3.804 -0.107 RESID 53 (I): H 7.643 7.643 8.641 -0.998 RESID 54 (K): HA 4.106 4.106 4.076 0.030 RESID 54 (K): H 8.948 8.948 7.821 1.127 RESID 55 (K): HA 4.036 4.036 4.265 -0.229 RESID 55 (K): H 7.419 7.419 7.548 -0.129 RESID 56 (N): HA 4.301 4.301 4.864 -0.563 RESID 56 (N): H 7.414 7.414 8.415 -1.001 RESID 57 (V): HA 3.968 3.968 3.936 0.032 RESID 57 (V): H 7.776 7.776 8.115 -0.339 RESID 58 (L): HA 3.782 3.782 3.389 0.393 RESID 58 (L): H 8.402 8.402 7.972 0.430 RESID 59 (W): H 7.766 7.766 8.074 -0.308 RESID 60 (D): HA 4.772 4.772 4.972 -0.200 RESID 60 (D): H 9.950 9.950 8.341 1.609 RESID 61 (E): HA 3.300 3.300 3.962 -0.662 RESID 61 (E): H 10.010 10.010 8.859 1.151 RESID 62 (N): HA 4.567 4.567 4.465 0.102 RESID 62 (N): H 8.207 8.207 8.491 -0.284 RESID 63 (N): HA 4.463 4.463 4.362 0.101 RESID 63 (N): H 9.442 9.442 8.290 1.152 RESID 64 (M): HA 4.330 4.330 3.848 0.482 RESID 64 (M): H 8.891 8.891 8.806 0.085 RESID 65 (S): HA 3.572 3.572 4.011 -0.439 RESID 65 (S): H 7.660 7.660 7.630 0.030 RESID 66 (E): HA 3.910 3.910 4.125 -0.215 RESID 66 (E): H 7.657 7.657 7.506 0.151 RESID 67 (Y): HA 4.396 4.396 4.312 0.084 RESID 67 (Y): H 8.935 8.935 7.342 1.593 RESID 68 (L): HA 3.752 3.752 3.781 -0.029 RESID 68 (L): H 8.189 8.189 8.191 -0.002 RESID 69 (T): HA 3.851 3.851 3.947 -0.096 RESID 69 (T): H 7.421 7.421 7.491 -0.070 RESID 70 (N): HA 5.002 5.002 4.968 0.033 RESID 70 (N): H 6.632 6.632 7.498 -0.866 RESID 71 (H): HA 10.271 10.271 3.585 6.686 RESID 71 (H): H 11.262 11.262 9.087 2.175 RESID 72 (A): HA 6.225 6.225 4.594 1.631 RESID 72 (A): H 9.567 9.567 6.973 2.594 RESID 73 (K): HA 4.461 4.461 4.012 0.449 RESID 73 (K): H 8.017 8.017 7.596 0.421 RESID 74 (Y): HA 4.213 4.213 4.667 -0.454 RESID 74 (Y): H 8.270 8.270 8.392 -0.122 RESID 75 (I): HA 4.755 4.755 4.616 0.139 RESID 75 (I): H 9.605 9.605 7.309 2.296 RESID 76 (P): HA 5.515 5.515 4.491 1.024 RESID 77 (G): H 9.364 9.364 8.673 0.691 RESID 78 (T): HA 5.970 5.970 4.433 1.537 RESID 78 (T): H 8.938 8.938 7.959 0.979 RESID 79 (K): H 8.058 8.058 8.477 -0.419 RESID 80 (M): HA 4.582 4.582 4.706 -0.124 RESID 80 (M): H 8.681 8.681 8.224 0.457 RESID 81 (A): HA 5.162 5.162 4.298 0.864 RESID 81 (A): H 8.014 8.014 8.581 -0.567 RESID 82 (F): HA 4.424 4.424 4.113 0.311 RESID 82 (F): H 8.708 8.708 7.935 0.773 RESID 85 (L): HA 3.992 3.992 4.726 -0.734 RESID 85 (L): H 8.409 8.409 8.318 0.091 RESID 86 (K): HA 3.970 3.970 4.097 -0.127 RESID 86 (K): H 8.165 8.165 8.153 0.012 RESID 87 (K): HA 4.325 4.325 4.262 0.063 RESID 87 (K): H 8.256 8.256 7.957 0.299 RESID 88 (E): HA 3.335 3.335 4.018 -0.683 RESID 88 (E): H 8.436 8.436 9.063 -0.627 RESID 89 (K): HA 3.840 3.840 4.078 -0.238 RESID 89 (K): H 8.711 8.711 8.344 0.367 RESID 90 (D): HA 4.062 4.062 4.446 -0.384 RESID 90 (D): H 6.317 6.317 7.773 -1.456 RESID 91 (R): HA 3.416 3.416 3.938 -0.522 RESID 91 (R): H 7.422 7.422 7.909 -0.487 RESID 92 (N): HA 3.838 3.838 4.751 -0.913 RESID 92 (N): H 8.486 8.486 8.614 -0.128 RESID 93 (D): HA 4.019 4.019 4.750 -0.731 RESID 93 (D): H 8.620 8.620 8.499 0.121 RESID 94 (L): HA 3.636 3.636 4.158 -0.522 RESID 94 (L): H 8.189 8.189 8.544 -0.355 RESID 95 (I): HA 2.826 2.826 3.713 -0.887 RESID 95 (I): H 8.672 8.672 7.689 0.983 RESID 96 (T): HA 3.825 3.825 4.085 -0.260 RESID 96 (T): H 7.928 7.928 8.118 -0.190 RESID 97 (Y): HA 3.981 3.981 4.255 -0.274 RESID 97 (Y): H 7.499 7.499 7.809 -0.310 RESID 98 (L): HA 2.939 2.939 3.432 -0.493 RESID 98 (L): H 8.853 8.853 8.008 0.845 RESID 99 (K): HA 3.286 3.286 3.519 -0.233 RESID 99 (K): H 8.294 8.294 8.549 -0.255 RESID 100 (K): HA 4.117 4.117 4.101 0.016 RESID 100 (K): H 6.365 6.365 7.454 -1.089 RESID 101 (A): HA 3.883 3.883 3.985 -0.102 RESID 101 (A): H 8.188 8.188 7.705 0.483 RESID 102 (T): H 6.404 6.404 7.829 -1.425 N HA C CA CB H RESID -2 (K): ----- -0.447 ----- ----- ----- -2.016 RESID 2 (S): ----- -0.887 ----- ----- ----- 1.028 RESID 3 (A): ----- -0.666 ----- ----- ----- 0.260 RESID 4 (K): ----- 0.250 ----- ----- ----- -0.443 RESID 5 (K): ----- -0.105 ----- ----- ----- -0.566 RESID 6 (G): ----- ----- ----- ----- ----- 0.272 RESID 7 (A): ----- -1.055 ----- ----- ----- -0.385 RESID 8 (T): ----- 0.088 ----- ----- ----- -0.372 RESID 9 (L): ----- -0.352 ----- ----- ----- 0.047 RESID 10 (F): ----- -0.440 ----- ----- ----- 0.664 RESID 11 (K): ----- 0.056 ----- ----- ----- 0.433 RESID 12 (T): ----- -0.174 ----- ----- ----- -0.557 RESID 13 (R): ----- 0.027 ----- ----- ----- 0.600 RESID 14 (C): ----- -2.806 ----- ----- ----- 0.083 RESID 15 (L): ----- 1.944 ----- ----- ----- 0.270 RESID 16 (Q): ----- 0.778 ----- ----- ----- 2.250 RESID 17 (C): ----- 1.006 ----- ----- ----- 2.439 RESID 18 (H): ----- 3.554 ----- ----- ----- 1.965 RESID 19 (T): ----- 1.335 ----- ----- ----- 1.609 RESID 20 (V): ----- 0.305 ----- ----- ----- 0.614 RESID 21 (E): ----- 0.411 ----- ----- ----- 1.476 RESID 22 (K): ----- -0.137 ----- ----- ----- 1.479 RESID 23 (G): ----- ----- ----- ----- ----- 0.761 RESID 24 (G): ----- ----- ----- ----- ----- 0.151 RESID 25 (P): ----- 0.443 ----- ----- ----- ----- RESID 26 (H): ----- 0.481 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.046 RESID 28 (V): ----- -0.862 ----- ----- ----- 0.005 RESID 29 (G): ----- ----- ----- ----- ----- 0.140 RESID 30 (P): ----- -0.259 ----- ----- ----- ----- RESID 31 (N): ----- 1.159 ----- ----- ----- 1.262 RESID 32 (L): ----- 0.007 ----- ----- ----- 1.084 RESID 33 (H): ----- -0.388 ----- ----- ----- -1.472 RESID 34 (G): ----- ----- ----- ----- ----- 0.426 RESID 35 (I): ----- -0.224 ----- ----- ----- -0.842 RESID 36 (F): ----- -0.016 ----- ----- ----- -0.561 RESID 37 (G): ----- ----- ----- ----- ----- 0.898 RESID 38 (R): ----- ----- ----- ----- ----- -0.432 RESID 39 (H): ----- 0.350 ----- ----- ----- -0.833 RESID 40 (S): ----- 0.186 ----- ----- ----- 0.844 RESID 41 (G): ----- ----- ----- ----- ----- 0.730 RESID 42 (Q): ----- -0.311 ----- ----- ----- 0.166 RESID 43 (A): ----- -0.659 ----- ----- ----- -0.365 RESID 44 (E): ----- -0.204 ----- ----- ----- -0.287 RESID 45 (G): ----- ----- ----- ----- ----- -1.228 RESID 46 (Y): ----- -0.884 ----- ----- ----- -1.019 RESID 47 (S): ----- -0.056 ----- ----- ----- ----- RESID 48 (Y): ----- 0.039 ----- ----- ----- -0.885 RESID 49 (T): ----- -0.063 ----- ----- ----- -0.144 RESID 50 (D): ----- 0.097 ----- ----- ----- -0.408 RESID 51 (A): ----- 0.111 ----- ----- ----- -0.286 RESID 52 (N): ----- 0.129 ----- ----- ----- 0.102 RESID 53 (I): ----- -0.107 ----- ----- ----- -0.998 RESID 54 (K): ----- 0.030 ----- ----- ----- 1.127 RESID 55 (K): ----- -0.229 ----- ----- ----- -0.129 RESID 56 (N): ----- -0.563 ----- ----- ----- -1.001 RESID 57 (V): ----- 0.032 ----- ----- ----- -0.339 RESID 58 (L): ----- 0.393 ----- ----- ----- 0.430 RESID 59 (W): ----- ----- ----- ----- ----- -0.308 RESID 60 (D): ----- -0.200 ----- ----- ----- 1.609 RESID 61 (E): ----- -0.662 ----- ----- ----- 1.151 RESID 62 (N): ----- 0.102 ----- ----- ----- -0.284 RESID 63 (N): ----- 0.101 ----- ----- ----- 1.152 RESID 64 (M): ----- 0.482 ----- ----- ----- 0.085 RESID 65 (S): ----- -0.439 ----- ----- ----- 0.030 RESID 66 (E): ----- -0.215 ----- ----- ----- 0.151 RESID 67 (Y): ----- 0.084 ----- ----- ----- 1.593 RESID 68 (L): ----- -0.029 ----- ----- ----- -0.002 RESID 69 (T): ----- -0.096 ----- ----- ----- -0.070 RESID 70 (N): ----- 0.033 ----- ----- ----- -0.866 RESID 71 (H): ----- 6.686 ----- ----- ----- 2.175 RESID 72 (A): ----- 1.631 ----- ----- ----- 2.594 RESID 73 (K): ----- 0.449 ----- ----- ----- 0.421 RESID 74 (Y): ----- -0.454 ----- ----- ----- -0.122 RESID 75 (I): ----- 0.139 ----- ----- ----- 2.296 RESID 76 (P): ----- 1.024 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.691 RESID 78 (T): ----- 1.537 ----- ----- ----- 0.979 RESID 79 (K): ----- ----- ----- ----- ----- -0.419 RESID 80 (M): ----- -0.124 ----- ----- ----- 0.457 RESID 81 (A): ----- 0.864 ----- ----- ----- -0.567 RESID 82 (F): ----- 0.311 ----- ----- ----- 0.773 RESID 85 (L): ----- -0.734 ----- ----- ----- 0.091 RESID 86 (K): ----- -0.127 ----- ----- ----- 0.012 RESID 87 (K): ----- 0.063 ----- ----- ----- 0.299 RESID 88 (E): ----- -0.683 ----- ----- ----- -0.627 RESID 89 (K): ----- -0.238 ----- ----- ----- 0.367 RESID 90 (D): ----- -0.384 ----- ----- ----- -1.456 RESID 91 (R): ----- -0.522 ----- ----- ----- -0.487 RESID 92 (N): ----- -0.913 ----- ----- ----- -0.128 RESID 93 (D): ----- -0.731 ----- ----- ----- 0.121 RESID 94 (L): ----- -0.522 ----- ----- ----- -0.355 RESID 95 (I): ----- -0.887 ----- ----- ----- 0.983 RESID 96 (T): ----- -0.260 ----- ----- ----- -0.190 RESID 97 (Y): ----- -0.274 ----- ----- ----- -0.310 RESID 98 (L): ----- -0.493 ----- ----- ----- 0.845 RESID 99 (K): ----- -0.233 ----- ----- ----- -0.255 RESID 100 (K): ----- 0.016 ----- ----- ----- -1.089 RESID 101 (A): ----- -0.102 ----- ----- ----- 0.483 RESID 102 (T): ----- ----- ----- ----- ----- -1.425 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.282 ppm Count: 105 Average Difference: 0.088 +/- 1.285 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: 0.934 ppm Count: 96 Average Difference: -0.189 +/- 0.919 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.865 -0.587 RESID -3 (F): H 7.737 7.737 7.774 -0.037 RESID -2 (K): HA 3.792 3.792 4.300 -0.508 RESID -2 (K): H 6.597 6.597 8.621 -2.024 RESID 2 (S): HA 3.982 3.982 4.810 -0.828 RESID 2 (S): H 9.365 9.365 8.546 0.819 RESID 3 (A): HA 4.116 4.116 4.295 -0.179 RESID 3 (A): H 8.961 8.961 8.960 0.001 RESID 4 (K): HA 4.325 4.325 4.054 0.271 RESID 4 (K): H 8.198 8.198 8.494 -0.296 RESID 5 (K): HA 4.032 4.032 4.119 -0.087 RESID 5 (K): H 7.710 7.710 7.754 -0.044 RESID 6 (G): H 8.619 8.619 7.934 0.685 RESID 7 (A): HA 2.184 2.184 2.912 -0.728 RESID 7 (A): H 7.907 7.907 7.974 -0.067 RESID 8 (T): HA 4.095 4.095 3.996 0.099 RESID 8 (T): H 7.159 7.159 7.461 -0.302 RESID 9 (L): HA 3.744 3.744 4.056 -0.312 RESID 9 (L): H 7.867 7.867 7.836 0.031 RESID 10 (F): HA 3.778 3.778 4.276 -0.498 RESID 10 (F): H 8.400 8.400 7.792 0.608 RESID 11 (K): HA 4.240 4.240 4.158 0.082 RESID 11 (K): H 8.101 8.101 7.611 0.490 RESID 12 (T): HA 4.240 4.240 4.406 -0.166 RESID 12 (T): H 7.740 7.740 8.307 -0.567 RESID 13 (R): HA 4.557 4.557 4.579 -0.022 RESID 13 (R): H 8.200 8.200 7.539 0.661 RESID 14 (C): HA 1.474 1.474 4.359 -2.885 RESID 14 (C): H 7.743 7.743 7.600 0.143 RESID 15 (L): HA 6.244 6.244 4.339 1.905 RESID 15 (L): H 8.143 8.143 8.101 0.042 RESID 16 (Q): HA 4.832 4.832 4.028 0.804 RESID 16 (Q): H 9.961 9.961 7.845 2.116 RESID 17 (C): HA 5.661 5.661 4.692 0.969 RESID 17 (C): H 9.961 9.961 7.555 2.406 RESID 18 (H): HA 8.523 8.523 5.148 3.375 RESID 18 (H): H 10.592 10.592 8.642 1.950 RESID 19 (T): HA 6.076 6.076 4.743 1.333 RESID 19 (T): H 10.271 10.271 8.591 1.680 RESID 20 (V): HA 4.851 4.851 4.388 0.463 RESID 20 (V): H 9.167 9.167 8.608 0.559 RESID 21 (E): HA 4.468 4.468 3.876 0.592 RESID 21 (E): H 9.353 9.353 7.787 1.566 RESID 22 (K): HA 3.797 3.797 4.176 -0.379 RESID 22 (K): H 9.566 9.566 8.428 1.138 RESID 23 (G): H 9.546 9.546 8.678 0.868 RESID 24 (G): H 8.353 8.353 7.588 0.765 RESID 25 (P): HA 4.557 4.557 4.099 0.458 RESID 26 (H): HA 4.856 4.856 4.416 0.440 RESID 27 (K): H 8.395 8.395 8.435 -0.040 RESID 28 (V): HA 3.315 3.315 4.182 -0.867 RESID 28 (V): H 7.759 7.759 7.883 -0.124 RESID 29 (G): H 7.665 7.665 7.443 0.222 RESID 30 (P): HA 3.934 3.934 4.183 -0.249 RESID 31 (N): HA 6.160 6.160 5.319 0.841 RESID 31 (N): H 9.976 9.976 8.868 1.108 RESID 32 (L): HA 4.760 4.760 4.740 0.020 RESID 32 (L): H 9.635 9.635 8.347 1.288 RESID 33 (H): HA 4.285 4.285 4.622 -0.337 RESID 33 (H): H 7.334 7.334 8.602 -1.268 RESID 34 (G): H 9.079 9.079 8.849 0.230 RESID 35 (I): HA 3.604 3.604 3.985 -0.381 RESID 35 (I): H 7.151 7.151 7.694 -0.543 RESID 36 (F): HA 4.144 4.144 4.149 -0.005 RESID 36 (F): H 7.787 7.787 8.196 -0.409 RESID 37 (G): H 8.679 8.679 8.155 0.524 RESID 38 (R): H 7.793 7.793 8.208 -0.415 RESID 39 (H): HA 5.100 5.100 4.693 0.407 RESID 39 (H): H 8.030 8.030 8.952 -0.922 RESID 40 (S): HA 4.374 4.374 4.153 0.221 RESID 40 (S): H 8.708 8.708 7.870 0.838 RESID 41 (G): H 8.616 8.616 7.949 0.667 RESID 42 (Q): HA 4.251 4.251 4.608 -0.357 RESID 42 (Q): H 7.900 7.900 7.541 0.359 RESID 43 (A): HA 4.136 4.136 4.665 -0.529 RESID 43 (A): H 8.191 8.191 8.505 -0.314 RESID 44 (E): HA 4.145 4.145 4.040 0.105 RESID 44 (E): H 8.663 8.663 8.747 -0.084 RESID 45 (G): H 7.154 7.154 8.668 -1.514 RESID 46 (Y): HA 3.699 3.699 4.462 -0.763 RESID 46 (Y): H 6.933 6.933 7.115 -0.182 RESID 47 (S): HA 4.100 4.100 4.242 -0.142 RESID 48 (Y): HA 4.111 4.111 4.071 0.040 RESID 48 (Y): H 7.563 7.563 8.459 -0.896 RESID 49 (T): HA 4.265 4.265 4.407 -0.142 RESID 49 (T): H 7.989 7.989 8.173 -0.184 RESID 50 (D): HA 4.316 4.316 4.219 0.097 RESID 50 (D): H 8.714 8.714 9.004 -0.290 RESID 51 (A): HA 4.120 4.120 4.010 0.110 RESID 51 (A): H 8.127 8.127 8.461 -0.334 RESID 52 (N): HA 4.659 4.659 4.494 0.165 RESID 52 (N): H 8.407 8.407 8.235 0.172 RESID 53 (I): HA 3.697 3.697 3.808 -0.111 RESID 53 (I): H 7.643 7.643 8.493 -0.850 RESID 54 (K): HA 4.106 4.106 4.065 0.041 RESID 54 (K): H 8.948 8.948 7.787 1.161 RESID 55 (K): HA 4.036 4.036 4.304 -0.268 RESID 55 (K): H 7.419 7.419 7.513 -0.094 RESID 56 (N): HA 4.301 4.301 4.852 -0.551 RESID 56 (N): H 7.414 7.414 8.446 -1.032 RESID 57 (V): HA 3.968 3.968 3.977 -0.009 RESID 57 (V): H 7.776 7.776 8.132 -0.356 RESID 58 (L): HA 3.782 3.782 3.362 0.420 RESID 58 (L): H 8.402 8.402 8.020 0.382 RESID 59 (W): H 7.766 7.766 8.684 -0.918 RESID 60 (D): HA 4.772 4.772 4.808 -0.036 RESID 60 (D): H 9.950 9.950 8.181 1.769 RESID 61 (E): HA 3.300 3.300 3.928 -0.628 RESID 61 (E): H 10.010 10.010 8.833 1.177 RESID 62 (N): HA 4.567 4.567 4.591 -0.024 RESID 62 (N): H 8.207 8.207 8.582 -0.375 RESID 63 (N): HA 4.463 4.463 4.473 -0.010 RESID 63 (N): H 9.442 9.442 8.108 1.334 RESID 64 (M): HA 4.330 4.330 3.777 0.553 RESID 64 (M): H 8.891 8.891 8.846 0.045 RESID 65 (S): HA 3.572 3.572 4.030 -0.458 RESID 65 (S): H 7.660 7.660 7.710 -0.050 RESID 66 (E): HA 3.910 3.910 4.079 -0.169 RESID 66 (E): H 7.657 7.657 7.658 -0.001 RESID 67 (Y): HA 4.396 4.396 4.231 0.165 RESID 67 (Y): H 8.935 8.935 7.360 1.575 RESID 68 (L): HA 3.752 3.752 3.773 -0.021 RESID 68 (L): H 8.189 8.189 8.031 0.158 RESID 69 (T): HA 3.851 3.851 3.897 -0.046 RESID 69 (T): H 7.421 7.421 7.585 -0.164 RESID 70 (N): HA 5.002 5.002 4.722 0.280 RESID 70 (N): H 6.632 6.632 7.717 -1.085 RESID 71 (H): HA 10.271 10.271 4.023 6.248 RESID 71 (H): H 11.262 11.262 8.511 2.751 RESID 72 (A): HA 6.225 6.225 4.519 1.706 RESID 72 (A): H 9.567 9.567 7.907 1.660 RESID 73 (K): HA 4.461 4.461 3.966 0.495 RESID 73 (K): H 8.017 8.017 8.155 -0.138 RESID 74 (Y): HA 4.213 4.213 4.371 -0.158 RESID 74 (Y): H 8.270 8.270 8.132 0.138 RESID 75 (I): HA 4.755 4.755 4.596 0.159 RESID 75 (I): H 9.605 9.605 7.802 1.803 RESID 76 (P): HA 5.515 5.515 4.509 1.006 RESID 77 (G): H 9.364 9.364 8.794 0.570 RESID 78 (T): HA 5.970 5.970 4.619 1.351 RESID 78 (T): H 8.938 8.938 7.557 1.381 RESID 79 (K): H 8.058 8.058 8.670 -0.612 RESID 80 (M): HA 4.582 4.582 4.677 -0.095 RESID 80 (M): H 8.681 8.681 8.208 0.473 RESID 81 (A): HA 5.162 5.162 4.322 0.840 RESID 81 (A): H 8.014 8.014 8.655 -0.641 RESID 82 (F): HA 4.424 4.424 4.624 -0.200 RESID 82 (F): H 8.708 8.708 7.909 0.799 RESID 85 (L): HA 3.992 3.992 4.457 -0.465 RESID 85 (L): H 8.409 8.409 8.695 -0.286 RESID 86 (K): HA 3.970 3.970 3.984 -0.014 RESID 86 (K): H 8.165 8.165 8.284 -0.119 RESID 87 (K): HA 4.325 4.325 4.186 0.139 RESID 87 (K): H 8.256 8.256 7.657 0.599 RESID 88 (E): HA 3.335 3.335 4.033 -0.698 RESID 88 (E): H 8.436 8.436 9.065 -0.629 RESID 89 (K): HA 3.840 3.840 4.054 -0.214 RESID 89 (K): H 8.711 8.711 8.336 0.375 RESID 90 (D): HA 4.062 4.062 4.504 -0.442 RESID 90 (D): H 6.317 6.317 7.889 -1.572 RESID 91 (R): HA 3.416 3.416 3.905 -0.489 RESID 91 (R): H 7.422 7.422 7.961 -0.539 RESID 92 (N): HA 3.838 3.838 4.674 -0.836 RESID 92 (N): H 8.486 8.486 8.608 -0.122 RESID 93 (D): HA 4.019 4.019 4.515 -0.496 RESID 93 (D): H 8.620 8.620 8.211 0.409 RESID 94 (L): HA 3.636 3.636 4.051 -0.415 RESID 94 (L): H 8.189 8.189 8.410 -0.221 RESID 95 (I): HA 2.826 2.826 3.610 -0.784 RESID 95 (I): H 8.672 8.672 7.630 1.042 RESID 96 (T): HA 3.825 3.825 4.102 -0.277 RESID 96 (T): H 7.928 7.928 8.039 -0.111 RESID 97 (Y): HA 3.981 3.981 4.308 -0.327 RESID 97 (Y): H 7.499 7.499 7.772 -0.273 RESID 98 (L): HA 2.939 2.939 3.484 -0.545 RESID 98 (L): H 8.853 8.853 8.889 -0.036 RESID 99 (K): HA 3.286 3.286 3.305 -0.019 RESID 99 (K): H 8.294 8.294 8.300 -0.006 RESID 100 (K): HA 4.117 4.117 3.903 0.214 RESID 100 (K): H 6.365 6.365 7.207 -0.842 RESID 101 (A): HA 3.883 3.883 3.952 -0.069 RESID 101 (A): H 8.188 8.188 7.432 0.756 RESID 102 (T): H 6.404 6.404 7.720 -1.316 N HA C CA CB H RESID -2 (K): ----- -0.508 ----- ----- ----- -2.024 RESID 2 (S): ----- -0.828 ----- ----- ----- 0.819 RESID 3 (A): ----- -0.179 ----- ----- ----- 0.001 RESID 4 (K): ----- 0.271 ----- ----- ----- -0.296 RESID 5 (K): ----- -0.087 ----- ----- ----- -0.044 RESID 6 (G): ----- ----- ----- ----- ----- 0.685 RESID 7 (A): ----- -0.728 ----- ----- ----- -0.067 RESID 8 (T): ----- 0.099 ----- ----- ----- -0.302 RESID 9 (L): ----- -0.312 ----- ----- ----- 0.031 RESID 10 (F): ----- -0.498 ----- ----- ----- 0.608 RESID 11 (K): ----- 0.082 ----- ----- ----- 0.490 RESID 12 (T): ----- -0.166 ----- ----- ----- -0.567 RESID 13 (R): ----- -0.022 ----- ----- ----- 0.661 RESID 14 (C): ----- -2.885 ----- ----- ----- 0.143 RESID 15 (L): ----- 1.905 ----- ----- ----- 0.042 RESID 16 (Q): ----- 0.804 ----- ----- ----- 2.116 RESID 17 (C): ----- 0.969 ----- ----- ----- 2.406 RESID 18 (H): ----- 3.375 ----- ----- ----- 1.950 RESID 19 (T): ----- 1.333 ----- ----- ----- 1.680 RESID 20 (V): ----- 0.463 ----- ----- ----- 0.559 RESID 21 (E): ----- 0.592 ----- ----- ----- 1.566 RESID 22 (K): ----- -0.379 ----- ----- ----- 1.138 RESID 23 (G): ----- ----- ----- ----- ----- 0.868 RESID 24 (G): ----- ----- ----- ----- ----- 0.765 RESID 25 (P): ----- 0.458 ----- ----- ----- ----- RESID 26 (H): ----- 0.440 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.040 RESID 28 (V): ----- -0.867 ----- ----- ----- -0.124 RESID 29 (G): ----- ----- ----- ----- ----- 0.222 RESID 30 (P): ----- -0.249 ----- ----- ----- ----- RESID 31 (N): ----- 0.841 ----- ----- ----- 1.108 RESID 32 (L): ----- 0.020 ----- ----- ----- 1.288 RESID 33 (H): ----- -0.337 ----- ----- ----- -1.268 RESID 34 (G): ----- ----- ----- ----- ----- 0.230 RESID 35 (I): ----- -0.381 ----- ----- ----- -0.543 RESID 36 (F): ----- -0.005 ----- ----- ----- -0.409 RESID 37 (G): ----- ----- ----- ----- ----- 0.524 RESID 38 (R): ----- ----- ----- ----- ----- -0.415 RESID 39 (H): ----- 0.407 ----- ----- ----- -0.922 RESID 40 (S): ----- 0.221 ----- ----- ----- 0.838 RESID 41 (G): ----- ----- ----- ----- ----- 0.667 RESID 42 (Q): ----- -0.357 ----- ----- ----- 0.359 RESID 43 (A): ----- -0.529 ----- ----- ----- -0.314 RESID 44 (E): ----- 0.105 ----- ----- ----- -0.084 RESID 45 (G): ----- ----- ----- ----- ----- -1.514 RESID 46 (Y): ----- -0.763 ----- ----- ----- -0.182 RESID 47 (S): ----- -0.142 ----- ----- ----- ----- RESID 48 (Y): ----- 0.040 ----- ----- ----- -0.896 RESID 49 (T): ----- -0.142 ----- ----- ----- -0.184 RESID 50 (D): ----- 0.097 ----- ----- ----- -0.290 RESID 51 (A): ----- 0.110 ----- ----- ----- -0.334 RESID 52 (N): ----- 0.165 ----- ----- ----- 0.172 RESID 53 (I): ----- -0.111 ----- ----- ----- -0.850 RESID 54 (K): ----- 0.041 ----- ----- ----- 1.161 RESID 55 (K): ----- -0.268 ----- ----- ----- -0.094 RESID 56 (N): ----- -0.551 ----- ----- ----- -1.032 RESID 57 (V): ----- -0.009 ----- ----- ----- -0.356 RESID 58 (L): ----- 0.420 ----- ----- ----- 0.382 RESID 59 (W): ----- ----- ----- ----- ----- -0.918 RESID 60 (D): ----- -0.036 ----- ----- ----- 1.769 RESID 61 (E): ----- -0.628 ----- ----- ----- 1.177 RESID 62 (N): ----- -0.024 ----- ----- ----- -0.375 RESID 63 (N): ----- -0.010 ----- ----- ----- 1.334 RESID 64 (M): ----- 0.553 ----- ----- ----- 0.045 RESID 65 (S): ----- -0.458 ----- ----- ----- -0.050 RESID 66 (E): ----- -0.169 ----- ----- ----- -0.001 RESID 67 (Y): ----- 0.165 ----- ----- ----- 1.575 RESID 68 (L): ----- -0.021 ----- ----- ----- 0.158 RESID 69 (T): ----- -0.046 ----- ----- ----- -0.164 RESID 70 (N): ----- 0.280 ----- ----- ----- -1.085 RESID 71 (H): ----- 6.248 ----- ----- ----- 2.751 RESID 72 (A): ----- 1.706 ----- ----- ----- 1.660 RESID 73 (K): ----- 0.495 ----- ----- ----- -0.138 RESID 74 (Y): ----- -0.158 ----- ----- ----- 0.138 RESID 75 (I): ----- 0.159 ----- ----- ----- 1.803 RESID 76 (P): ----- 1.006 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.570 RESID 78 (T): ----- 1.351 ----- ----- ----- 1.381 RESID 79 (K): ----- ----- ----- ----- ----- -0.612 RESID 80 (M): ----- -0.095 ----- ----- ----- 0.473 RESID 81 (A): ----- 0.840 ----- ----- ----- -0.641 RESID 82 (F): ----- -0.200 ----- ----- ----- 0.799 RESID 85 (L): ----- -0.465 ----- ----- ----- -0.286 RESID 86 (K): ----- -0.014 ----- ----- ----- -0.119 RESID 87 (K): ----- 0.139 ----- ----- ----- 0.599 RESID 88 (E): ----- -0.698 ----- ----- ----- -0.629 RESID 89 (K): ----- -0.214 ----- ----- ----- 0.375 RESID 90 (D): ----- -0.442 ----- ----- ----- -1.572 RESID 91 (R): ----- -0.489 ----- ----- ----- -0.539 RESID 92 (N): ----- -0.836 ----- ----- ----- -0.122 RESID 93 (D): ----- -0.496 ----- ----- ----- 0.409 RESID 94 (L): ----- -0.415 ----- ----- ----- -0.221 RESID 95 (I): ----- -0.784 ----- ----- ----- 1.042 RESID 96 (T): ----- -0.277 ----- ----- ----- -0.111 RESID 97 (Y): ----- -0.327 ----- ----- ----- -0.273 RESID 98 (L): ----- -0.545 ----- ----- ----- -0.036 RESID 99 (K): ----- -0.019 ----- ----- ----- -0.006 RESID 100 (K): ----- 0.214 ----- ----- ----- -0.842 RESID 101 (A): ----- -0.069 ----- ----- ----- 0.756 RESID 102 (T): ----- ----- ----- ----- ----- -1.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.247 ppm Count: 105 Average Difference: 0.058 +/- 1.252 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: 0.915 ppm Count: 96 Average Difference: -0.198 +/- 0.898 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.469 -0.191 RESID -3 (F): H 7.737 7.737 8.033 -0.296 RESID -2 (K): HA 3.792 3.792 3.618 0.174 RESID -2 (K): H 6.597 6.597 7.058 -0.461 RESID 2 (S): HA 3.982 3.982 4.788 -0.806 RESID 2 (S): H 9.365 9.365 8.935 0.430 RESID 3 (A): HA 4.116 4.116 4.310 -0.194 RESID 3 (A): H 8.961 8.961 8.967 -0.006 RESID 4 (K): HA 4.325 4.325 4.030 0.295 RESID 4 (K): H 8.198 8.198 8.411 -0.213 RESID 5 (K): HA 4.032 4.032 4.118 -0.086 RESID 5 (K): H 7.710 7.710 7.482 0.228 RESID 6 (G): H 8.619 8.619 8.158 0.461 RESID 7 (A): HA 2.184 2.184 2.990 -0.806 RESID 7 (A): H 7.907 7.907 8.249 -0.342 RESID 8 (T): HA 4.095 4.095 4.012 0.083 RESID 8 (T): H 7.159 7.159 7.611 -0.452 RESID 9 (L): HA 3.744 3.744 4.068 -0.324 RESID 9 (L): H 7.867 7.867 8.240 -0.373 RESID 10 (F): HA 3.778 3.778 4.116 -0.338 RESID 10 (F): H 8.400 8.400 7.792 0.608 RESID 11 (K): HA 4.240 4.240 4.127 0.113 RESID 11 (K): H 8.101 8.101 7.616 0.485 RESID 12 (T): HA 4.240 4.240 4.322 -0.082 RESID 12 (T): H 7.740 7.740 8.135 -0.395 RESID 13 (R): HA 4.557 4.557 4.436 0.121 RESID 13 (R): H 8.200 8.200 7.590 0.610 RESID 14 (C): HA 1.474 1.474 4.234 -2.760 RESID 14 (C): H 7.743 7.743 8.048 -0.305 RESID 15 (L): HA 6.244 6.244 4.337 1.907 RESID 15 (L): H 8.143 8.143 7.892 0.251 RESID 16 (Q): HA 4.832 4.832 4.003 0.829 RESID 16 (Q): H 9.961 9.961 7.756 2.205 RESID 17 (C): HA 5.661 5.661 4.681 0.980 RESID 17 (C): H 9.961 9.961 7.444 2.517 RESID 18 (H): HA 8.523 8.523 4.971 3.552 RESID 18 (H): H 10.592 10.592 8.540 2.052 RESID 19 (T): HA 6.076 6.076 4.639 1.437 RESID 19 (T): H 10.271 10.271 8.591 1.680 RESID 20 (V): HA 4.851 4.851 3.849 1.002 RESID 20 (V): H 9.167 9.167 8.540 0.627 RESID 21 (E): HA 4.468 4.468 4.080 0.389 RESID 21 (E): H 9.353 9.353 7.914 1.439 RESID 22 (K): HA 3.797 3.797 4.222 -0.425 RESID 22 (K): H 9.566 9.566 8.348 1.218 RESID 23 (G): H 9.546 9.546 8.774 0.772 RESID 24 (G): H 8.353 8.353 7.562 0.791 RESID 25 (P): HA 4.557 4.557 4.151 0.406 RESID 26 (H): HA 4.856 4.856 4.366 0.490 RESID 27 (K): H 8.395 8.395 8.306 0.089 RESID 28 (V): HA 3.315 3.315 4.108 -0.793 RESID 28 (V): H 7.759 7.759 8.203 -0.444 RESID 29 (G): H 7.665 7.665 7.738 -0.073 RESID 30 (P): HA 3.934 3.934 4.511 -0.577 RESID 31 (N): HA 6.160 6.160 4.856 1.304 RESID 31 (N): H 9.976 9.976 8.590 1.386 RESID 32 (L): HA 4.760 4.760 4.013 0.747 RESID 32 (L): H 9.635 9.635 7.886 1.749 RESID 33 (H): HA 4.285 4.285 4.284 0.001 RESID 33 (H): H 7.334 7.334 8.475 -1.141 RESID 34 (G): H 9.079 9.079 8.655 0.424 RESID 35 (I): HA 3.604 3.604 4.141 -0.537 RESID 35 (I): H 7.151 7.151 7.682 -0.531 RESID 36 (F): HA 4.144 4.144 4.116 0.028 RESID 36 (F): H 7.787 7.787 7.874 -0.087 RESID 37 (G): H 8.679 8.679 8.347 0.332 RESID 38 (R): H 7.793 7.793 8.004 -0.211 RESID 39 (H): HA 5.100 5.100 4.690 0.410 RESID 39 (H): H 8.030 8.030 8.502 -0.472 RESID 40 (S): HA 4.374 4.374 4.358 0.016 RESID 40 (S): H 8.708 8.708 7.647 1.061 RESID 41 (G): H 8.616 8.616 8.068 0.548 RESID 42 (Q): HA 4.251 4.251 4.637 -0.386 RESID 42 (Q): H 7.900 7.900 7.625 0.275 RESID 43 (A): HA 4.136 4.136 4.709 -0.573 RESID 43 (A): H 8.191 8.191 8.550 -0.359 RESID 44 (E): HA 4.145 4.145 4.060 0.085 RESID 44 (E): H 8.663 8.663 8.895 -0.232 RESID 45 (G): H 7.154 7.154 8.616 -1.462 RESID 46 (Y): HA 3.699 3.699 4.323 -0.624 RESID 46 (Y): H 6.933 6.933 7.452 -0.519 RESID 47 (S): HA 4.100 4.100 4.182 -0.082 RESID 48 (Y): HA 4.111 4.111 4.078 0.033 RESID 48 (Y): H 7.563 7.563 8.195 -0.632 RESID 49 (T): HA 4.265 4.265 4.372 -0.107 RESID 49 (T): H 7.989 7.989 8.245 -0.256 RESID 50 (D): HA 4.316 4.316 4.225 0.091 RESID 50 (D): H 8.714 8.714 9.029 -0.315 RESID 51 (A): HA 4.120 4.120 3.993 0.127 RESID 51 (A): H 8.127 8.127 8.466 -0.339 RESID 52 (N): HA 4.659 4.659 4.487 0.172 RESID 52 (N): H 8.407 8.407 8.234 0.173 RESID 53 (I): HA 3.697 3.697 3.830 -0.133 RESID 53 (I): H 7.643 7.643 8.374 -0.731 RESID 54 (K): HA 4.106 4.106 4.077 0.029 RESID 54 (K): H 8.948 8.948 8.053 0.895 RESID 55 (K): HA 4.036 4.036 4.321 -0.285 RESID 55 (K): H 7.419 7.419 8.091 -0.672 RESID 56 (N): HA 4.301 4.301 4.771 -0.470 RESID 56 (N): H 7.414 7.414 8.230 -0.816 RESID 57 (V): HA 3.968 3.968 4.112 -0.144 RESID 57 (V): H 7.776 7.776 8.076 -0.300 RESID 58 (L): HA 3.782 3.782 3.257 0.525 RESID 58 (L): H 8.402 8.402 7.964 0.438 RESID 59 (W): H 7.766 7.766 8.169 -0.403 RESID 60 (D): HA 4.772 4.772 4.758 0.014 RESID 60 (D): H 9.950 9.950 8.203 1.747 RESID 61 (E): HA 3.300 3.300 3.929 -0.629 RESID 61 (E): H 10.010 10.010 8.744 1.266 RESID 62 (N): HA 4.567 4.567 4.526 0.041 RESID 62 (N): H 8.207 8.207 8.354 -0.147 RESID 63 (N): HA 4.463 4.463 4.339 0.124 RESID 63 (N): H 9.442 9.442 8.196 1.246 RESID 64 (M): HA 4.330 4.330 3.779 0.551 RESID 64 (M): H 8.891 8.891 8.645 0.246 RESID 65 (S): HA 3.572 3.572 4.143 -0.571 RESID 65 (S): H 7.660 7.660 7.740 -0.080 RESID 66 (E): HA 3.910 3.910 4.085 -0.174 RESID 66 (E): H 7.657 7.657 7.574 0.083 RESID 67 (Y): HA 4.396 4.396 4.286 0.110 RESID 67 (Y): H 8.935 8.935 7.340 1.595 RESID 68 (L): HA 3.752 3.752 3.866 -0.114 RESID 68 (L): H 8.189 8.189 7.957 0.232 RESID 69 (T): HA 3.851 3.851 4.220 -0.369 RESID 69 (T): H 7.421 7.421 7.475 -0.054 RESID 70 (N): HA 5.002 5.002 4.825 0.177 RESID 70 (N): H 6.632 6.632 7.574 -0.942 RESID 71 (H): HA 10.271 10.271 3.917 6.354 RESID 71 (H): H 11.262 11.262 8.505 2.757 RESID 72 (A): HA 6.225 6.225 4.241 1.984 RESID 72 (A): H 9.567 9.567 8.550 1.017 RESID 73 (K): HA 4.461 4.461 3.998 0.463 RESID 73 (K): H 8.017 8.017 7.189 0.828 RESID 74 (Y): HA 4.213 4.213 4.512 -0.299 RESID 74 (Y): H 8.270 8.270 8.550 -0.280 RESID 75 (I): HA 4.755 4.755 4.602 0.153 RESID 75 (I): H 9.605 9.605 7.485 2.120 RESID 76 (P): HA 5.515 5.515 4.610 0.905 RESID 77 (G): H 9.364 9.364 8.778 0.586 RESID 78 (T): HA 5.970 5.970 4.549 1.421 RESID 78 (T): H 8.938 8.938 7.528 1.410 RESID 79 (K): H 8.058 8.058 8.630 -0.572 RESID 80 (M): HA 4.582 4.582 4.699 -0.117 RESID 80 (M): H 8.681 8.681 8.178 0.503 RESID 81 (A): HA 5.162 5.162 4.302 0.860 RESID 81 (A): H 8.014 8.014 8.710 -0.696 RESID 82 (F): HA 4.424 4.424 4.264 0.160 RESID 82 (F): H 8.708 8.708 7.517 1.191 RESID 85 (L): HA 3.992 3.992 4.329 -0.337 RESID 85 (L): H 8.409 8.409 8.729 -0.320 RESID 86 (K): HA 3.970 3.970 4.034 -0.064 RESID 86 (K): H 8.165 8.165 8.436 -0.271 RESID 87 (K): HA 4.325 4.325 4.336 -0.011 RESID 87 (K): H 8.256 8.256 7.896 0.360 RESID 88 (E): HA 3.335 3.335 3.984 -0.649 RESID 88 (E): H 8.436 8.436 9.058 -0.622 RESID 89 (K): HA 3.840 3.840 3.991 -0.151 RESID 89 (K): H 8.711 8.711 8.365 0.346 RESID 90 (D): HA 4.062 4.062 4.469 -0.407 RESID 90 (D): H 6.317 6.317 7.874 -1.557 RESID 91 (R): HA 3.416 3.416 3.987 -0.571 RESID 91 (R): H 7.422 7.422 7.491 -0.069 RESID 92 (N): HA 3.838 3.838 4.763 -0.925 RESID 92 (N): H 8.486 8.486 8.515 -0.029 RESID 93 (D): HA 4.019 4.019 4.487 -0.468 RESID 93 (D): H 8.620 8.620 8.227 0.393 RESID 94 (L): HA 3.636 3.636 4.052 -0.416 RESID 94 (L): H 8.189 8.189 8.424 -0.235 RESID 95 (I): HA 2.826 2.826 3.611 -0.785 RESID 95 (I): H 8.672 8.672 7.705 0.967 RESID 96 (T): HA 3.825 3.825 3.930 -0.105 RESID 96 (T): H 7.928 7.928 7.913 0.015 RESID 97 (Y): HA 3.981 3.981 4.273 -0.292 RESID 97 (Y): H 7.499 7.499 7.723 -0.224 RESID 98 (L): HA 2.939 2.939 3.485 -0.546 RESID 98 (L): H 8.853 8.853 8.954 -0.101 RESID 99 (K): HA 3.286 3.286 3.134 0.152 RESID 99 (K): H 8.294 8.294 7.968 0.326 RESID 100 (K): HA 4.117 4.117 3.890 0.227 RESID 100 (K): H 6.365 6.365 7.196 -0.831 RESID 101 (A): HA 3.883 3.883 3.971 -0.088 RESID 101 (A): H 8.188 8.188 7.678 0.510 RESID 102 (T): H 6.404 6.404 7.699 -1.295 N HA C CA CB H RESID -2 (K): ----- 0.174 ----- ----- ----- -0.461 RESID 2 (S): ----- -0.806 ----- ----- ----- 0.430 RESID 3 (A): ----- -0.194 ----- ----- ----- -0.006 RESID 4 (K): ----- 0.295 ----- ----- ----- -0.213 RESID 5 (K): ----- -0.086 ----- ----- ----- 0.228 RESID 6 (G): ----- ----- ----- ----- ----- 0.461 RESID 7 (A): ----- -0.806 ----- ----- ----- -0.342 RESID 8 (T): ----- 0.083 ----- ----- ----- -0.452 RESID 9 (L): ----- -0.324 ----- ----- ----- -0.373 RESID 10 (F): ----- -0.338 ----- ----- ----- 0.608 RESID 11 (K): ----- 0.113 ----- ----- ----- 0.485 RESID 12 (T): ----- -0.082 ----- ----- ----- -0.395 RESID 13 (R): ----- 0.121 ----- ----- ----- 0.610 RESID 14 (C): ----- -2.760 ----- ----- ----- -0.305 RESID 15 (L): ----- 1.907 ----- ----- ----- 0.251 RESID 16 (Q): ----- 0.829 ----- ----- ----- 2.205 RESID 17 (C): ----- 0.980 ----- ----- ----- 2.517 RESID 18 (H): ----- 3.552 ----- ----- ----- 2.052 RESID 19 (T): ----- 1.437 ----- ----- ----- 1.680 RESID 20 (V): ----- 1.002 ----- ----- ----- 0.627 RESID 21 (E): ----- 0.389 ----- ----- ----- 1.439 RESID 22 (K): ----- -0.425 ----- ----- ----- 1.218 RESID 23 (G): ----- ----- ----- ----- ----- 0.772 RESID 24 (G): ----- ----- ----- ----- ----- 0.791 RESID 25 (P): ----- 0.406 ----- ----- ----- ----- RESID 26 (H): ----- 0.490 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.089 RESID 28 (V): ----- -0.793 ----- ----- ----- -0.444 RESID 29 (G): ----- ----- ----- ----- ----- -0.073 RESID 30 (P): ----- -0.577 ----- ----- ----- ----- RESID 31 (N): ----- 1.304 ----- ----- ----- 1.386 RESID 32 (L): ----- 0.747 ----- ----- ----- 1.749 RESID 33 (H): ----- 0.001 ----- ----- ----- -1.141 RESID 34 (G): ----- ----- ----- ----- ----- 0.424 RESID 35 (I): ----- -0.537 ----- ----- ----- -0.531 RESID 36 (F): ----- 0.028 ----- ----- ----- -0.087 RESID 37 (G): ----- ----- ----- ----- ----- 0.332 RESID 38 (R): ----- ----- ----- ----- ----- -0.211 RESID 39 (H): ----- 0.410 ----- ----- ----- -0.472 RESID 40 (S): ----- 0.016 ----- ----- ----- 1.061 RESID 41 (G): ----- ----- ----- ----- ----- 0.548 RESID 42 (Q): ----- -0.386 ----- ----- ----- 0.275 RESID 43 (A): ----- -0.573 ----- ----- ----- -0.359 RESID 44 (E): ----- 0.085 ----- ----- ----- -0.232 RESID 45 (G): ----- ----- ----- ----- ----- -1.462 RESID 46 (Y): ----- -0.624 ----- ----- ----- -0.519 RESID 47 (S): ----- -0.082 ----- ----- ----- ----- RESID 48 (Y): ----- 0.033 ----- ----- ----- -0.632 RESID 49 (T): ----- -0.107 ----- ----- ----- -0.256 RESID 50 (D): ----- 0.091 ----- ----- ----- -0.315 RESID 51 (A): ----- 0.127 ----- ----- ----- -0.339 RESID 52 (N): ----- 0.172 ----- ----- ----- 0.173 RESID 53 (I): ----- -0.133 ----- ----- ----- -0.731 RESID 54 (K): ----- 0.029 ----- ----- ----- 0.895 RESID 55 (K): ----- -0.285 ----- ----- ----- -0.672 RESID 56 (N): ----- -0.470 ----- ----- ----- -0.816 RESID 57 (V): ----- -0.144 ----- ----- ----- -0.300 RESID 58 (L): ----- 0.525 ----- ----- ----- 0.438 RESID 59 (W): ----- ----- ----- ----- ----- -0.403 RESID 60 (D): ----- 0.014 ----- ----- ----- 1.747 RESID 61 (E): ----- -0.629 ----- ----- ----- 1.266 RESID 62 (N): ----- 0.041 ----- ----- ----- -0.147 RESID 63 (N): ----- 0.124 ----- ----- ----- 1.246 RESID 64 (M): ----- 0.551 ----- ----- ----- 0.246 RESID 65 (S): ----- -0.571 ----- ----- ----- -0.080 RESID 66 (E): ----- -0.174 ----- ----- ----- 0.083 RESID 67 (Y): ----- 0.110 ----- ----- ----- 1.595 RESID 68 (L): ----- -0.114 ----- ----- ----- 0.232 RESID 69 (T): ----- -0.369 ----- ----- ----- -0.054 RESID 70 (N): ----- 0.177 ----- ----- ----- -0.942 RESID 71 (H): ----- 6.354 ----- ----- ----- 2.757 RESID 72 (A): ----- 1.984 ----- ----- ----- 1.017 RESID 73 (K): ----- 0.463 ----- ----- ----- 0.828 RESID 74 (Y): ----- -0.299 ----- ----- ----- -0.280 RESID 75 (I): ----- 0.153 ----- ----- ----- 2.120 RESID 76 (P): ----- 0.905 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.586 RESID 78 (T): ----- 1.421 ----- ----- ----- 1.410 RESID 79 (K): ----- ----- ----- ----- ----- -0.572 RESID 80 (M): ----- -0.117 ----- ----- ----- 0.503 RESID 81 (A): ----- 0.860 ----- ----- ----- -0.696 RESID 82 (F): ----- 0.160 ----- ----- ----- 1.191 RESID 85 (L): ----- -0.337 ----- ----- ----- -0.320 RESID 86 (K): ----- -0.064 ----- ----- ----- -0.271 RESID 87 (K): ----- -0.011 ----- ----- ----- 0.360 RESID 88 (E): ----- -0.649 ----- ----- ----- -0.622 RESID 89 (K): ----- -0.151 ----- ----- ----- 0.346 RESID 90 (D): ----- -0.407 ----- ----- ----- -1.557 RESID 91 (R): ----- -0.571 ----- ----- ----- -0.069 RESID 92 (N): ----- -0.925 ----- ----- ----- -0.029 RESID 93 (D): ----- -0.468 ----- ----- ----- 0.393 RESID 94 (L): ----- -0.416 ----- ----- ----- -0.235 RESID 95 (I): ----- -0.785 ----- ----- ----- 0.967 RESID 96 (T): ----- -0.105 ----- ----- ----- 0.015 RESID 97 (Y): ----- -0.292 ----- ----- ----- -0.224 RESID 98 (L): ----- -0.546 ----- ----- ----- -0.101 RESID 99 (K): ----- 0.152 ----- ----- ----- 0.326 RESID 100 (K): ----- 0.227 ----- ----- ----- -0.831 RESID 101 (A): ----- -0.088 ----- ----- ----- 0.510 RESID 102 (T): ----- ----- ----- ----- ----- -1.295 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.276 ppm Count: 105 Average Difference: 0.024 +/- 1.282 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: 0.894 ppm Count: 96 Average Difference: -0.233 +/- 0.867 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.754 -0.476 RESID -3 (F): H 7.737 7.737 8.008 -0.271 RESID -2 (K): HA 3.792 3.792 4.536 -0.744 RESID -2 (K): H 6.597 6.597 8.762 -2.165 RESID 2 (S): HA 3.982 3.982 4.795 -0.813 RESID 2 (S): H 9.365 9.365 8.213 1.152 RESID 3 (A): HA 4.116 4.116 4.230 -0.114 RESID 3 (A): H 8.961 8.961 8.902 0.059 RESID 4 (K): HA 4.325 4.325 4.084 0.241 RESID 4 (K): H 8.198 8.198 8.660 -0.462 RESID 5 (K): HA 4.032 4.032 4.142 -0.110 RESID 5 (K): H 7.710 7.710 8.186 -0.476 RESID 6 (G): H 8.619 8.619 8.295 0.324 RESID 7 (A): HA 2.184 2.184 3.358 -1.174 RESID 7 (A): H 7.907 7.907 8.242 -0.335 RESID 8 (T): HA 4.095 4.095 4.010 0.085 RESID 8 (T): H 7.159 7.159 7.542 -0.383 RESID 9 (L): HA 3.744 3.744 4.045 -0.301 RESID 9 (L): H 7.867 7.867 8.246 -0.380 RESID 10 (F): HA 3.778 3.778 4.142 -0.364 RESID 10 (F): H 8.400 8.400 7.662 0.738 RESID 11 (K): HA 4.240 4.240 4.113 0.127 RESID 11 (K): H 8.101 8.101 7.466 0.635 RESID 12 (T): HA 4.240 4.240 4.373 -0.133 RESID 12 (T): H 7.740 7.740 8.106 -0.366 RESID 13 (R): HA 4.557 4.557 4.398 0.159 RESID 13 (R): H 8.200 8.200 7.508 0.692 RESID 14 (C): HA 1.474 1.474 3.948 -2.474 RESID 14 (C): H 7.743 7.743 7.721 0.022 RESID 15 (L): HA 6.244 6.244 3.942 2.302 RESID 15 (L): H 8.143 8.143 7.779 0.364 RESID 16 (Q): HA 4.832 4.832 3.959 0.873 RESID 16 (Q): H 9.961 9.961 7.508 2.453 RESID 17 (C): HA 5.661 5.661 4.753 0.908 RESID 17 (C): H 9.961 9.961 7.648 2.313 RESID 18 (H): HA 8.523 8.523 4.919 3.604 RESID 18 (H): H 10.592 10.592 7.517 3.075 RESID 19 (T): HA 6.076 6.076 4.947 1.129 RESID 19 (T): H 10.271 10.271 8.642 1.629 RESID 20 (V): HA 4.851 4.851 4.621 0.230 RESID 20 (V): H 9.167 9.167 8.808 0.359 RESID 21 (E): HA 4.468 4.468 3.974 0.494 RESID 21 (E): H 9.353 9.353 8.066 1.287 RESID 22 (K): HA 3.797 3.797 3.931 -0.134 RESID 22 (K): H 9.566 9.566 8.247 1.319 RESID 23 (G): H 9.546 9.546 8.591 0.955 RESID 24 (G): H 8.353 8.353 7.746 0.607 RESID 25 (P): HA 4.557 4.557 4.222 0.335 RESID 26 (H): HA 4.856 4.856 4.892 -0.036 RESID 27 (K): H 8.395 8.395 8.256 0.139 RESID 28 (V): HA 3.315 3.315 4.215 -0.900 RESID 28 (V): H 7.759 7.759 7.448 0.311 RESID 29 (G): H 7.665 7.665 7.851 -0.186 RESID 30 (P): HA 3.934 3.934 4.091 -0.157 RESID 31 (N): HA 6.160 6.160 5.117 1.043 RESID 31 (N): H 9.976 9.976 8.856 1.120 RESID 32 (L): HA 4.760 4.760 4.932 -0.172 RESID 32 (L): H 9.635 9.635 8.457 1.178 RESID 33 (H): HA 4.285 4.285 4.691 -0.406 RESID 33 (H): H 7.334 7.334 8.499 -1.165 RESID 34 (G): H 9.079 9.079 8.766 0.313 RESID 35 (I): HA 3.604 3.604 3.981 -0.377 RESID 35 (I): H 7.151 7.151 7.862 -0.711 RESID 36 (F): HA 4.144 4.144 4.196 -0.052 RESID 36 (F): H 7.787 7.787 8.549 -0.762 RESID 37 (G): H 8.679 8.679 7.574 1.105 RESID 38 (R): H 7.793 7.793 8.362 -0.569 RESID 39 (H): HA 5.100 5.100 4.642 0.458 RESID 39 (H): H 8.030 8.030 9.006 -0.976 RESID 40 (S): HA 4.374 4.374 4.308 0.066 RESID 40 (S): H 8.708 8.708 7.748 0.960 RESID 41 (G): H 8.616 8.616 8.246 0.370 RESID 42 (Q): HA 4.251 4.251 4.517 -0.266 RESID 42 (Q): H 7.900 7.900 7.511 0.389 RESID 43 (A): HA 4.136 4.136 4.751 -0.615 RESID 43 (A): H 8.191 8.191 8.535 -0.344 RESID 44 (E): HA 4.145 4.145 4.378 -0.233 RESID 44 (E): H 8.663 8.663 9.069 -0.406 RESID 45 (G): H 7.154 7.154 8.635 -1.481 RESID 46 (Y): HA 3.699 3.699 4.590 -0.891 RESID 46 (Y): H 6.933 6.933 7.824 -0.891 RESID 47 (S): HA 4.100 4.100 4.225 -0.125 RESID 48 (Y): HA 4.111 4.111 4.041 0.070 RESID 48 (Y): H 7.563 7.563 7.911 -0.348 RESID 49 (T): HA 4.265 4.265 4.354 -0.089 RESID 49 (T): H 7.989 7.989 8.406 -0.417 RESID 50 (D): HA 4.316 4.316 4.248 0.068 RESID 50 (D): H 8.714 8.714 8.957 -0.243 RESID 51 (A): HA 4.120 4.120 4.001 0.119 RESID 51 (A): H 8.127 8.127 8.435 -0.308 RESID 52 (N): HA 4.659 4.659 4.486 0.173 RESID 52 (N): H 8.407 8.407 8.347 0.060 RESID 53 (I): HA 3.697 3.697 3.799 -0.102 RESID 53 (I): H 7.643 7.643 8.391 -0.748 RESID 54 (K): HA 4.106 4.106 4.051 0.055 RESID 54 (K): H 8.948 8.948 7.901 1.047 RESID 55 (K): HA 4.036 4.036 4.332 -0.296 RESID 55 (K): H 7.419 7.419 7.463 -0.044 RESID 56 (N): HA 4.301 4.301 4.938 -0.637 RESID 56 (N): H 7.414 7.414 8.532 -1.118 RESID 57 (V): HA 3.968 3.968 4.045 -0.077 RESID 57 (V): H 7.776 7.776 8.219 -0.443 RESID 58 (L): HA 3.782 3.782 3.381 0.401 RESID 58 (L): H 8.402 8.402 8.034 0.368 RESID 59 (W): H 7.766 7.766 7.978 -0.212 RESID 60 (D): HA 4.772 4.772 5.109 -0.337 RESID 60 (D): H 9.950 9.950 8.294 1.656 RESID 61 (E): HA 3.300 3.300 4.007 -0.707 RESID 61 (E): H 10.010 10.010 8.886 1.124 RESID 62 (N): HA 4.567 4.567 4.620 -0.053 RESID 62 (N): H 8.207 8.207 8.521 -0.314 RESID 63 (N): HA 4.463 4.463 4.448 0.015 RESID 63 (N): H 9.442 9.442 8.133 1.309 RESID 64 (M): HA 4.330 4.330 3.948 0.382 RESID 64 (M): H 8.891 8.891 8.827 0.064 RESID 65 (S): HA 3.572 3.572 4.102 -0.530 RESID 65 (S): H 7.660 7.660 7.780 -0.120 RESID 66 (E): HA 3.910 3.910 4.153 -0.243 RESID 66 (E): H 7.657 7.657 7.689 -0.032 RESID 67 (Y): HA 4.396 4.396 4.356 0.040 RESID 67 (Y): H 8.935 8.935 7.377 1.558 RESID 68 (L): HA 3.752 3.752 3.780 -0.028 RESID 68 (L): H 8.189 8.189 8.000 0.189 RESID 69 (T): HA 3.851 3.851 4.010 -0.159 RESID 69 (T): H 7.421 7.421 7.524 -0.103 RESID 70 (N): HA 5.002 5.002 4.797 0.205 RESID 70 (N): H 6.632 6.632 7.594 -0.962 RESID 71 (H): HA 10.271 10.271 3.572 6.699 RESID 71 (H): H 11.262 11.262 8.302 2.960 RESID 72 (A): HA 6.225 6.225 4.075 2.150 RESID 72 (A): H 9.567 9.567 7.955 1.612 RESID 73 (K): HA 4.461 4.461 4.408 0.053 RESID 73 (K): H 8.017 8.017 7.621 0.396 RESID 74 (Y): HA 4.213 4.213 4.285 -0.072 RESID 74 (Y): H 8.270 8.270 7.624 0.646 RESID 75 (I): HA 4.755 4.755 4.522 0.233 RESID 75 (I): H 9.605 9.605 7.580 2.025 RESID 76 (P): HA 5.515 5.515 4.437 1.078 RESID 77 (G): H 9.364 9.364 8.671 0.693 RESID 78 (T): HA 5.970 5.970 4.452 1.518 RESID 78 (T): H 8.938 8.938 7.710 1.228 RESID 79 (K): H 8.058 8.058 8.472 -0.414 RESID 80 (M): HA 4.582 4.582 4.847 -0.265 RESID 80 (M): H 8.681 8.681 8.667 0.014 RESID 81 (A): HA 5.162 5.162 4.453 0.709 RESID 81 (A): H 8.014 8.014 8.626 -0.612 RESID 82 (F): HA 4.424 4.424 4.588 -0.164 RESID 82 (F): H 8.708 8.708 7.935 0.773 RESID 85 (L): HA 3.992 3.992 4.594 -0.602 RESID 85 (L): H 8.409 8.409 8.885 -0.476 RESID 86 (K): HA 3.970 3.970 4.003 -0.033 RESID 86 (K): H 8.165 8.165 8.221 -0.056 RESID 87 (K): HA 4.325 4.325 4.213 0.112 RESID 87 (K): H 8.256 8.256 7.714 0.542 RESID 88 (E): HA 3.335 3.335 3.982 -0.647 RESID 88 (E): H 8.436 8.436 9.068 -0.632 RESID 89 (K): HA 3.840 3.840 3.998 -0.158 RESID 89 (K): H 8.711 8.711 8.338 0.373 RESID 90 (D): HA 4.062 4.062 4.731 -0.669 RESID 90 (D): H 6.317 6.317 8.015 -1.698 RESID 91 (R): HA 3.416 3.416 3.954 -0.538 RESID 91 (R): H 7.422 7.422 7.843 -0.421 RESID 92 (N): HA 3.838 3.838 4.853 -1.015 RESID 92 (N): H 8.486 8.486 8.480 0.006 RESID 93 (D): HA 4.019 4.019 4.516 -0.497 RESID 93 (D): H 8.620 8.620 7.967 0.653 RESID 94 (L): HA 3.636 3.636 4.187 -0.551 RESID 94 (L): H 8.189 8.189 8.202 -0.013 RESID 95 (I): HA 2.826 2.826 3.601 -0.775 RESID 95 (I): H 8.672 8.672 7.567 1.105 RESID 96 (T): HA 3.825 3.825 4.012 -0.187 RESID 96 (T): H 7.928 7.928 7.952 -0.024 RESID 97 (Y): HA 3.981 3.981 4.271 -0.290 RESID 97 (Y): H 7.499 7.499 7.632 -0.133 RESID 98 (L): HA 2.939 2.939 3.475 -0.536 RESID 98 (L): H 8.853 8.853 7.971 0.882 RESID 99 (K): HA 3.286 3.286 3.377 -0.091 RESID 99 (K): H 8.294 8.294 8.490 -0.196 RESID 100 (K): HA 4.117 4.117 4.117 -0.000 RESID 100 (K): H 6.365 6.365 7.349 -0.984 RESID 101 (A): HA 3.883 3.883 4.045 -0.162 RESID 101 (A): H 8.188 8.188 7.425 0.763 RESID 102 (T): H 6.404 6.404 7.730 -1.326 N HA C CA CB H RESID -2 (K): ----- -0.744 ----- ----- ----- -2.165 RESID 2 (S): ----- -0.813 ----- ----- ----- 1.152 RESID 3 (A): ----- -0.114 ----- ----- ----- 0.059 RESID 4 (K): ----- 0.241 ----- ----- ----- -0.462 RESID 5 (K): ----- -0.110 ----- ----- ----- -0.476 RESID 6 (G): ----- ----- ----- ----- ----- 0.324 RESID 7 (A): ----- -1.174 ----- ----- ----- -0.335 RESID 8 (T): ----- 0.085 ----- ----- ----- -0.383 RESID 9 (L): ----- -0.301 ----- ----- ----- -0.380 RESID 10 (F): ----- -0.364 ----- ----- ----- 0.738 RESID 11 (K): ----- 0.127 ----- ----- ----- 0.635 RESID 12 (T): ----- -0.133 ----- ----- ----- -0.366 RESID 13 (R): ----- 0.159 ----- ----- ----- 0.692 RESID 14 (C): ----- -2.474 ----- ----- ----- 0.022 RESID 15 (L): ----- 2.302 ----- ----- ----- 0.364 RESID 16 (Q): ----- 0.873 ----- ----- ----- 2.453 RESID 17 (C): ----- 0.908 ----- ----- ----- 2.313 RESID 18 (H): ----- 3.604 ----- ----- ----- 3.075 RESID 19 (T): ----- 1.129 ----- ----- ----- 1.629 RESID 20 (V): ----- 0.230 ----- ----- ----- 0.359 RESID 21 (E): ----- 0.494 ----- ----- ----- 1.287 RESID 22 (K): ----- -0.134 ----- ----- ----- 1.319 RESID 23 (G): ----- ----- ----- ----- ----- 0.955 RESID 24 (G): ----- ----- ----- ----- ----- 0.607 RESID 25 (P): ----- 0.335 ----- ----- ----- ----- RESID 26 (H): ----- -0.036 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.139 RESID 28 (V): ----- -0.900 ----- ----- ----- 0.311 RESID 29 (G): ----- ----- ----- ----- ----- -0.186 RESID 30 (P): ----- -0.157 ----- ----- ----- ----- RESID 31 (N): ----- 1.043 ----- ----- ----- 1.120 RESID 32 (L): ----- -0.172 ----- ----- ----- 1.178 RESID 33 (H): ----- -0.406 ----- ----- ----- -1.165 RESID 34 (G): ----- ----- ----- ----- ----- 0.313 RESID 35 (I): ----- -0.377 ----- ----- ----- -0.711 RESID 36 (F): ----- -0.052 ----- ----- ----- -0.762 RESID 37 (G): ----- ----- ----- ----- ----- 1.105 RESID 38 (R): ----- ----- ----- ----- ----- -0.569 RESID 39 (H): ----- 0.458 ----- ----- ----- -0.976 RESID 40 (S): ----- 0.066 ----- ----- ----- 0.960 RESID 41 (G): ----- ----- ----- ----- ----- 0.370 RESID 42 (Q): ----- -0.266 ----- ----- ----- 0.389 RESID 43 (A): ----- -0.615 ----- ----- ----- -0.344 RESID 44 (E): ----- -0.233 ----- ----- ----- -0.406 RESID 45 (G): ----- ----- ----- ----- ----- -1.481 RESID 46 (Y): ----- -0.891 ----- ----- ----- -0.891 RESID 47 (S): ----- -0.125 ----- ----- ----- ----- RESID 48 (Y): ----- 0.070 ----- ----- ----- -0.348 RESID 49 (T): ----- -0.089 ----- ----- ----- -0.417 RESID 50 (D): ----- 0.068 ----- ----- ----- -0.243 RESID 51 (A): ----- 0.119 ----- ----- ----- -0.308 RESID 52 (N): ----- 0.173 ----- ----- ----- 0.060 RESID 53 (I): ----- -0.102 ----- ----- ----- -0.748 RESID 54 (K): ----- 0.055 ----- ----- ----- 1.047 RESID 55 (K): ----- -0.296 ----- ----- ----- -0.044 RESID 56 (N): ----- -0.637 ----- ----- ----- -1.118 RESID 57 (V): ----- -0.077 ----- ----- ----- -0.443 RESID 58 (L): ----- 0.401 ----- ----- ----- 0.368 RESID 59 (W): ----- ----- ----- ----- ----- -0.212 RESID 60 (D): ----- -0.337 ----- ----- ----- 1.656 RESID 61 (E): ----- -0.707 ----- ----- ----- 1.124 RESID 62 (N): ----- -0.053 ----- ----- ----- -0.314 RESID 63 (N): ----- 0.015 ----- ----- ----- 1.309 RESID 64 (M): ----- 0.382 ----- ----- ----- 0.064 RESID 65 (S): ----- -0.530 ----- ----- ----- -0.120 RESID 66 (E): ----- -0.243 ----- ----- ----- -0.032 RESID 67 (Y): ----- 0.040 ----- ----- ----- 1.558 RESID 68 (L): ----- -0.028 ----- ----- ----- 0.189 RESID 69 (T): ----- -0.159 ----- ----- ----- -0.103 RESID 70 (N): ----- 0.205 ----- ----- ----- -0.962 RESID 71 (H): ----- 6.699 ----- ----- ----- 2.960 RESID 72 (A): ----- 2.150 ----- ----- ----- 1.612 RESID 73 (K): ----- 0.053 ----- ----- ----- 0.396 RESID 74 (Y): ----- -0.072 ----- ----- ----- 0.646 RESID 75 (I): ----- 0.233 ----- ----- ----- 2.025 RESID 76 (P): ----- 1.078 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.693 RESID 78 (T): ----- 1.518 ----- ----- ----- 1.228 RESID 79 (K): ----- ----- ----- ----- ----- -0.414 RESID 80 (M): ----- -0.265 ----- ----- ----- 0.014 RESID 81 (A): ----- 0.709 ----- ----- ----- -0.612 RESID 82 (F): ----- -0.164 ----- ----- ----- 0.773 RESID 85 (L): ----- -0.602 ----- ----- ----- -0.476 RESID 86 (K): ----- -0.033 ----- ----- ----- -0.056 RESID 87 (K): ----- 0.112 ----- ----- ----- 0.542 RESID 88 (E): ----- -0.647 ----- ----- ----- -0.632 RESID 89 (K): ----- -0.158 ----- ----- ----- 0.373 RESID 90 (D): ----- -0.669 ----- ----- ----- -1.698 RESID 91 (R): ----- -0.538 ----- ----- ----- -0.421 RESID 92 (N): ----- -1.015 ----- ----- ----- 0.006 RESID 93 (D): ----- -0.497 ----- ----- ----- 0.653 RESID 94 (L): ----- -0.551 ----- ----- ----- -0.013 RESID 95 (I): ----- -0.775 ----- ----- ----- 1.105 RESID 96 (T): ----- -0.187 ----- ----- ----- -0.024 RESID 97 (Y): ----- -0.290 ----- ----- ----- -0.133 RESID 98 (L): ----- -0.536 ----- ----- ----- 0.882 RESID 99 (K): ----- -0.091 ----- ----- ----- -0.196 RESID 100 (K): ----- -0.000 ----- ----- ----- -0.984 RESID 101 (A): ----- -0.162 ----- ----- ----- 0.763 RESID 102 (T): ----- ----- ----- ----- ----- -1.326 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.307 ppm Count: 105 Average Difference: 0.085 +/- 1.311 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: 0.976 ppm Count: 96 Average Difference: -0.221 +/- 0.955 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.559 -0.281 RESID -3 (F): H 7.737 7.737 8.514 -0.777 RESID -2 (K): HA 3.792 3.792 4.553 -0.761 RESID -2 (K): H 6.597 6.597 7.917 -1.320 RESID 2 (S): HA 3.982 3.982 4.775 -0.793 RESID 2 (S): H 9.365 9.365 8.730 0.634 RESID 3 (A): HA 4.116 4.116 4.316 -0.200 RESID 3 (A): H 8.961 8.961 8.967 -0.006 RESID 4 (K): HA 4.325 4.325 4.042 0.283 RESID 4 (K): H 8.198 8.198 8.443 -0.245 RESID 5 (K): HA 4.032 4.032 4.104 -0.072 RESID 5 (K): H 7.710 7.710 7.490 0.220 RESID 6 (G): H 8.619 8.619 8.001 0.618 RESID 7 (A): HA 2.184 2.184 3.423 -1.239 RESID 7 (A): H 7.907 7.907 8.202 -0.295 RESID 8 (T): HA 4.095 4.095 3.983 0.112 RESID 8 (T): H 7.159 7.159 7.603 -0.444 RESID 9 (L): HA 3.744 3.744 4.119 -0.375 RESID 9 (L): H 7.867 7.867 7.626 0.241 RESID 10 (F): HA 3.778 3.778 4.181 -0.403 RESID 10 (F): H 8.400 8.400 7.777 0.623 RESID 11 (K): HA 4.240 4.240 4.151 0.089 RESID 11 (K): H 8.101 8.101 7.662 0.439 RESID 12 (T): HA 4.240 4.240 4.358 -0.118 RESID 12 (T): H 7.740 7.740 8.114 -0.374 RESID 13 (R): HA 4.557 4.557 4.515 0.042 RESID 13 (R): H 8.200 8.200 7.559 0.641 RESID 14 (C): HA 1.474 1.474 4.351 -2.877 RESID 14 (C): H 7.743 7.743 7.778 -0.035 RESID 15 (L): HA 6.244 6.244 4.298 1.946 RESID 15 (L): H 8.143 8.143 7.806 0.337 RESID 16 (Q): HA 4.832 4.832 4.054 0.778 RESID 16 (Q): H 9.961 9.961 7.830 2.131 RESID 17 (C): HA 5.661 5.661 4.696 0.965 RESID 17 (C): H 9.961 9.961 7.510 2.451 RESID 18 (H): HA 8.523 8.523 4.996 3.527 RESID 18 (H): H 10.592 10.592 8.561 2.031 RESID 19 (T): HA 6.076 6.076 4.717 1.359 RESID 19 (T): H 10.271 10.271 8.534 1.737 RESID 20 (V): HA 4.851 4.851 3.714 1.137 RESID 20 (V): H 9.167 9.167 8.650 0.517 RESID 21 (E): HA 4.468 4.468 4.087 0.381 RESID 21 (E): H 9.353 9.353 8.014 1.339 RESID 22 (K): HA 3.797 3.797 4.374 -0.577 RESID 22 (K): H 9.566 9.566 8.320 1.246 RESID 23 (G): H 9.546 9.546 8.804 0.742 RESID 24 (G): H 8.353 8.353 7.482 0.871 RESID 25 (P): HA 4.557 4.557 4.119 0.438 RESID 26 (H): HA 4.856 4.856 4.362 0.494 RESID 27 (K): H 8.395 8.395 8.351 0.044 RESID 28 (V): HA 3.315 3.315 4.145 -0.830 RESID 28 (V): H 7.759 7.759 8.018 -0.259 RESID 29 (G): H 7.665 7.665 7.495 0.170 RESID 30 (P): HA 3.934 3.934 4.364 -0.430 RESID 31 (N): HA 6.160 6.160 5.116 1.044 RESID 31 (N): H 9.976 9.976 9.029 0.947 RESID 32 (L): HA 4.760 4.760 4.448 0.312 RESID 32 (L): H 9.635 9.635 8.500 1.135 RESID 33 (H): HA 4.285 4.285 4.335 -0.050 RESID 33 (H): H 7.334 7.334 8.590 -1.256 RESID 34 (G): H 9.079 9.079 8.759 0.320 RESID 35 (I): HA 3.604 3.604 4.157 -0.553 RESID 35 (I): H 7.151 7.151 7.845 -0.694 RESID 36 (F): HA 4.144 4.144 4.255 -0.111 RESID 36 (F): H 7.787 7.787 8.657 -0.870 RESID 37 (G): H 8.679 8.679 7.734 0.945 RESID 38 (R): H 7.793 7.793 8.019 -0.226 RESID 39 (H): HA 5.100 5.100 4.611 0.489 RESID 39 (H): H 8.030 8.030 8.734 -0.704 RESID 40 (S): HA 4.374 4.374 4.442 -0.068 RESID 40 (S): H 8.708 8.708 7.796 0.912 RESID 41 (G): H 8.616 8.616 8.397 0.219 RESID 42 (Q): HA 4.251 4.251 4.656 -0.405 RESID 42 (Q): H 7.900 7.900 7.600 0.300 RESID 43 (A): HA 4.136 4.136 4.771 -0.635 RESID 43 (A): H 8.191 8.191 8.590 -0.399 RESID 44 (E): HA 4.145 4.145 4.155 -0.010 RESID 44 (E): H 8.663 8.663 8.850 -0.187 RESID 45 (G): H 7.154 7.154 8.524 -1.370 RESID 46 (Y): HA 3.699 3.699 4.447 -0.748 RESID 46 (Y): H 6.933 6.933 7.733 -0.800 RESID 47 (S): HA 4.100 4.100 4.153 -0.053 RESID 48 (Y): HA 4.111 4.111 4.050 0.061 RESID 48 (Y): H 7.563 7.563 8.202 -0.639 RESID 49 (T): HA 4.265 4.265 4.345 -0.080 RESID 49 (T): H 7.989 7.989 8.131 -0.142 RESID 50 (D): HA 4.316 4.316 4.218 0.098 RESID 50 (D): H 8.714 8.714 9.015 -0.301 RESID 51 (A): HA 4.120 4.120 3.988 0.132 RESID 51 (A): H 8.127 8.127 8.415 -0.288 RESID 52 (N): HA 4.659 4.659 4.526 0.133 RESID 52 (N): H 8.407 8.407 8.301 0.106 RESID 53 (I): HA 3.697 3.697 3.840 -0.143 RESID 53 (I): H 7.643 7.643 8.606 -0.963 RESID 54 (K): HA 4.106 4.106 4.052 0.054 RESID 54 (K): H 8.948 8.948 7.901 1.047 RESID 55 (K): HA 4.036 4.036 4.327 -0.291 RESID 55 (K): H 7.419 7.419 7.482 -0.063 RESID 56 (N): HA 4.301 4.301 5.040 -0.739 RESID 56 (N): H 7.414 7.414 8.466 -1.052 RESID 57 (V): HA 3.968 3.968 4.053 -0.085 RESID 57 (V): H 7.776 7.776 8.293 -0.517 RESID 58 (L): HA 3.782 3.782 3.344 0.438 RESID 58 (L): H 8.402 8.402 8.034 0.368 RESID 59 (W): H 7.766 7.766 7.738 0.028 RESID 60 (D): HA 4.772 4.772 4.895 -0.123 RESID 60 (D): H 9.950 9.950 8.379 1.571 RESID 61 (E): HA 3.300 3.300 4.119 -0.819 RESID 61 (E): H 10.010 10.010 8.834 1.176 RESID 62 (N): HA 4.567 4.567 4.639 -0.072 RESID 62 (N): H 8.207 8.207 8.309 -0.102 RESID 63 (N): HA 4.463 4.463 4.503 -0.040 RESID 63 (N): H 9.442 9.442 8.105 1.337 RESID 64 (M): HA 4.330 4.330 3.982 0.348 RESID 64 (M): H 8.891 8.891 8.923 -0.032 RESID 65 (S): HA 3.572 3.572 4.164 -0.592 RESID 65 (S): H 7.660 7.660 8.011 -0.351 RESID 66 (E): HA 3.910 3.910 4.134 -0.224 RESID 66 (E): H 7.657 7.657 7.822 -0.165 RESID 67 (Y): HA 4.396 4.396 4.311 0.085 RESID 67 (Y): H 8.935 8.935 7.300 1.635 RESID 68 (L): HA 3.752 3.752 3.833 -0.081 RESID 68 (L): H 8.189 8.189 8.576 -0.387 RESID 69 (T): HA 3.851 3.851 3.935 -0.084 RESID 69 (T): H 7.421 7.421 7.537 -0.116 RESID 70 (N): HA 5.002 5.002 4.802 0.200 RESID 70 (N): H 6.632 6.632 7.665 -1.033 RESID 71 (H): HA 10.271 10.271 4.249 6.022 RESID 71 (H): H 11.262 11.262 8.643 2.619 RESID 72 (A): HA 6.225 6.225 4.580 1.645 RESID 72 (A): H 9.567 9.567 8.093 1.474 RESID 73 (K): HA 4.461 4.461 3.986 0.475 RESID 73 (K): H 8.017 8.017 8.099 -0.082 RESID 74 (Y): HA 4.213 4.213 4.366 -0.153 RESID 74 (Y): H 8.270 8.270 8.114 0.156 RESID 75 (I): HA 4.755 4.755 4.562 0.193 RESID 75 (I): H 9.605 9.605 7.817 1.788 RESID 76 (P): HA 5.515 5.515 4.531 0.984 RESID 77 (G): H 9.364 9.364 8.634 0.730 RESID 78 (T): HA 5.970 5.970 4.555 1.415 RESID 78 (T): H 8.938 8.938 7.709 1.229 RESID 79 (K): H 8.058 8.058 8.593 -0.535 RESID 80 (M): HA 4.582 4.582 4.699 -0.117 RESID 80 (M): H 8.681 8.681 8.213 0.468 RESID 81 (A): HA 5.162 5.162 4.429 0.733 RESID 81 (A): H 8.014 8.014 8.576 -0.562 RESID 82 (F): HA 4.424 4.424 4.712 -0.288 RESID 82 (F): H 8.708 8.708 7.983 0.725 RESID 85 (L): HA 3.992 3.992 4.464 -0.472 RESID 85 (L): H 8.409 8.409 8.935 -0.526 RESID 86 (K): HA 3.970 3.970 4.023 -0.053 RESID 86 (K): H 8.165 8.165 7.844 0.321 RESID 87 (K): HA 4.325 4.325 4.303 0.022 RESID 87 (K): H 8.256 8.256 8.210 0.046 RESID 88 (E): HA 3.335 3.335 3.920 -0.585 RESID 88 (E): H 8.436 8.436 9.033 -0.597 RESID 89 (K): HA 3.840 3.840 3.988 -0.148 RESID 89 (K): H 8.711 8.711 8.373 0.338 RESID 90 (D): HA 4.062 4.062 4.420 -0.358 RESID 90 (D): H 6.317 6.317 7.747 -1.430 RESID 91 (R): HA 3.416 3.416 3.831 -0.415 RESID 91 (R): H 7.422 7.422 7.557 -0.135 RESID 92 (N): HA 3.838 3.838 4.386 -0.548 RESID 92 (N): H 8.486 8.486 8.433 0.053 RESID 93 (D): HA 4.019 4.019 4.478 -0.459 RESID 93 (D): H 8.620 8.620 8.465 0.155 RESID 94 (L): HA 3.636 3.636 4.172 -0.536 RESID 94 (L): H 8.189 8.189 8.298 -0.109 RESID 95 (I): HA 2.826 2.826 3.787 -0.961 RESID 95 (I): H 8.672 8.672 7.765 0.907 RESID 96 (T): HA 3.825 3.825 4.018 -0.193 RESID 96 (T): H 7.928 7.928 8.169 -0.241 RESID 97 (Y): HA 3.981 3.981 4.206 -0.225 RESID 97 (Y): H 7.499 7.499 7.779 -0.280 RESID 98 (L): HA 2.939 2.939 3.440 -0.501 RESID 98 (L): H 8.853 8.853 7.766 1.087 RESID 99 (K): HA 3.286 3.286 3.310 -0.024 RESID 99 (K): H 8.294 8.294 8.558 -0.264 RESID 100 (K): HA 4.117 4.117 4.066 0.051 RESID 100 (K): H 6.365 6.365 7.388 -1.023 RESID 101 (A): HA 3.883 3.883 3.916 -0.033 RESID 101 (A): H 8.188 8.188 7.337 0.851 RESID 102 (T): H 6.404 6.404 7.672 -1.268 N HA C CA CB H RESID -2 (K): ----- -0.761 ----- ----- ----- -1.320 RESID 2 (S): ----- -0.793 ----- ----- ----- 0.634 RESID 3 (A): ----- -0.200 ----- ----- ----- -0.006 RESID 4 (K): ----- 0.283 ----- ----- ----- -0.245 RESID 5 (K): ----- -0.072 ----- ----- ----- 0.220 RESID 6 (G): ----- ----- ----- ----- ----- 0.618 RESID 7 (A): ----- -1.239 ----- ----- ----- -0.295 RESID 8 (T): ----- 0.112 ----- ----- ----- -0.444 RESID 9 (L): ----- -0.375 ----- ----- ----- 0.241 RESID 10 (F): ----- -0.403 ----- ----- ----- 0.623 RESID 11 (K): ----- 0.089 ----- ----- ----- 0.439 RESID 12 (T): ----- -0.118 ----- ----- ----- -0.374 RESID 13 (R): ----- 0.042 ----- ----- ----- 0.641 RESID 14 (C): ----- -2.877 ----- ----- ----- -0.035 RESID 15 (L): ----- 1.946 ----- ----- ----- 0.337 RESID 16 (Q): ----- 0.778 ----- ----- ----- 2.131 RESID 17 (C): ----- 0.965 ----- ----- ----- 2.451 RESID 18 (H): ----- 3.527 ----- ----- ----- 2.031 RESID 19 (T): ----- 1.359 ----- ----- ----- 1.737 RESID 20 (V): ----- 1.137 ----- ----- ----- 0.517 RESID 21 (E): ----- 0.381 ----- ----- ----- 1.339 RESID 22 (K): ----- -0.577 ----- ----- ----- 1.246 RESID 23 (G): ----- ----- ----- ----- ----- 0.742 RESID 24 (G): ----- ----- ----- ----- ----- 0.871 RESID 25 (P): ----- 0.438 ----- ----- ----- ----- RESID 26 (H): ----- 0.494 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- 0.044 RESID 28 (V): ----- -0.830 ----- ----- ----- -0.259 RESID 29 (G): ----- ----- ----- ----- ----- 0.170 RESID 30 (P): ----- -0.430 ----- ----- ----- ----- RESID 31 (N): ----- 1.044 ----- ----- ----- 0.947 RESID 32 (L): ----- 0.312 ----- ----- ----- 1.135 RESID 33 (H): ----- -0.050 ----- ----- ----- -1.256 RESID 34 (G): ----- ----- ----- ----- ----- 0.320 RESID 35 (I): ----- -0.553 ----- ----- ----- -0.694 RESID 36 (F): ----- -0.111 ----- ----- ----- -0.870 RESID 37 (G): ----- ----- ----- ----- ----- 0.945 RESID 38 (R): ----- ----- ----- ----- ----- -0.226 RESID 39 (H): ----- 0.489 ----- ----- ----- -0.704 RESID 40 (S): ----- -0.068 ----- ----- ----- 0.912 RESID 41 (G): ----- ----- ----- ----- ----- 0.219 RESID 42 (Q): ----- -0.405 ----- ----- ----- 0.300 RESID 43 (A): ----- -0.635 ----- ----- ----- -0.399 RESID 44 (E): ----- -0.010 ----- ----- ----- -0.187 RESID 45 (G): ----- ----- ----- ----- ----- -1.370 RESID 46 (Y): ----- -0.748 ----- ----- ----- -0.800 RESID 47 (S): ----- -0.053 ----- ----- ----- ----- RESID 48 (Y): ----- 0.061 ----- ----- ----- -0.639 RESID 49 (T): ----- -0.080 ----- ----- ----- -0.142 RESID 50 (D): ----- 0.098 ----- ----- ----- -0.301 RESID 51 (A): ----- 0.132 ----- ----- ----- -0.288 RESID 52 (N): ----- 0.133 ----- ----- ----- 0.106 RESID 53 (I): ----- -0.143 ----- ----- ----- -0.963 RESID 54 (K): ----- 0.054 ----- ----- ----- 1.047 RESID 55 (K): ----- -0.291 ----- ----- ----- -0.063 RESID 56 (N): ----- -0.739 ----- ----- ----- -1.052 RESID 57 (V): ----- -0.085 ----- ----- ----- -0.517 RESID 58 (L): ----- 0.438 ----- ----- ----- 0.368 RESID 59 (W): ----- ----- ----- ----- ----- 0.028 RESID 60 (D): ----- -0.123 ----- ----- ----- 1.571 RESID 61 (E): ----- -0.819 ----- ----- ----- 1.176 RESID 62 (N): ----- -0.072 ----- ----- ----- -0.102 RESID 63 (N): ----- -0.040 ----- ----- ----- 1.337 RESID 64 (M): ----- 0.348 ----- ----- ----- -0.032 RESID 65 (S): ----- -0.592 ----- ----- ----- -0.351 RESID 66 (E): ----- -0.224 ----- ----- ----- -0.165 RESID 67 (Y): ----- 0.085 ----- ----- ----- 1.635 RESID 68 (L): ----- -0.081 ----- ----- ----- -0.387 RESID 69 (T): ----- -0.084 ----- ----- ----- -0.116 RESID 70 (N): ----- 0.200 ----- ----- ----- -1.033 RESID 71 (H): ----- 6.022 ----- ----- ----- 2.619 RESID 72 (A): ----- 1.645 ----- ----- ----- 1.474 RESID 73 (K): ----- 0.475 ----- ----- ----- -0.082 RESID 74 (Y): ----- -0.153 ----- ----- ----- 0.156 RESID 75 (I): ----- 0.193 ----- ----- ----- 1.788 RESID 76 (P): ----- 0.984 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.730 RESID 78 (T): ----- 1.415 ----- ----- ----- 1.229 RESID 79 (K): ----- ----- ----- ----- ----- -0.535 RESID 80 (M): ----- -0.117 ----- ----- ----- 0.468 RESID 81 (A): ----- 0.733 ----- ----- ----- -0.562 RESID 82 (F): ----- -0.288 ----- ----- ----- 0.725 RESID 85 (L): ----- -0.472 ----- ----- ----- -0.526 RESID 86 (K): ----- -0.053 ----- ----- ----- 0.321 RESID 87 (K): ----- 0.022 ----- ----- ----- 0.046 RESID 88 (E): ----- -0.585 ----- ----- ----- -0.597 RESID 89 (K): ----- -0.148 ----- ----- ----- 0.338 RESID 90 (D): ----- -0.358 ----- ----- ----- -1.430 RESID 91 (R): ----- -0.415 ----- ----- ----- -0.135 RESID 92 (N): ----- -0.548 ----- ----- ----- 0.053 RESID 93 (D): ----- -0.459 ----- ----- ----- 0.155 RESID 94 (L): ----- -0.536 ----- ----- ----- -0.109 RESID 95 (I): ----- -0.961 ----- ----- ----- 0.907 RESID 96 (T): ----- -0.193 ----- ----- ----- -0.241 RESID 97 (Y): ----- -0.225 ----- ----- ----- -0.280 RESID 98 (L): ----- -0.501 ----- ----- ----- 1.087 RESID 99 (K): ----- -0.024 ----- ----- ----- -0.264 RESID 100 (K): ----- 0.051 ----- ----- ----- -1.023 RESID 101 (A): ----- -0.033 ----- ----- ----- 0.851 RESID 102 (T): ----- ----- ----- ----- ----- -1.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.248 ppm Count: 105 Average Difference: 0.078 +/- 1.252 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: 0.889 ppm Count: 96 Average Difference: -0.193 +/- 0.872 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -3 (F): HA 4.278 4.278 4.778 -0.500 RESID -3 (F): H 7.737 7.737 7.070 0.667 RESID -2 (K): HA 3.792 3.792 4.263 -0.471 RESID -2 (K): H 6.597 6.597 8.468 -1.871 RESID 2 (S): HA 3.982 3.982 4.868 -0.886 RESID 2 (S): H 9.365 9.365 8.262 1.103 RESID 3 (A): HA 4.116 4.116 4.273 -0.157 RESID 3 (A): H 8.961 8.961 8.881 0.080 RESID 4 (K): HA 4.325 4.325 3.992 0.333 RESID 4 (K): H 8.198 8.198 8.628 -0.430 RESID 5 (K): HA 4.032 4.032 4.146 -0.114 RESID 5 (K): H 7.710 7.710 7.556 0.154 RESID 6 (G): H 8.619 8.619 7.701 0.918 RESID 7 (A): HA 2.184 2.184 2.976 -0.792 RESID 7 (A): H 7.907 7.907 8.334 -0.427 RESID 8 (T): HA 4.095 4.095 4.029 0.066 RESID 8 (T): H 7.159 7.159 7.568 -0.409 RESID 9 (L): HA 3.744 3.744 4.011 -0.267 RESID 9 (L): H 7.867 7.867 8.032 -0.165 RESID 10 (F): HA 3.778 3.778 4.234 -0.456 RESID 10 (F): H 8.400 8.400 7.877 0.523 RESID 11 (K): HA 4.240 4.240 4.171 0.069 RESID 11 (K): H 8.101 8.101 7.599 0.502 RESID 12 (T): HA 4.240 4.240 4.326 -0.086 RESID 12 (T): H 7.740 7.740 8.075 -0.335 RESID 13 (R): HA 4.557 4.557 4.435 0.122 RESID 13 (R): H 8.200 8.200 7.517 0.683 RESID 14 (C): HA 1.474 1.474 4.357 -2.883 RESID 14 (C): H 7.743 7.743 7.649 0.094 RESID 15 (L): HA 6.244 6.244 4.336 1.908 RESID 15 (L): H 8.143 8.143 7.996 0.147 RESID 16 (Q): HA 4.832 4.832 4.073 0.759 RESID 16 (Q): H 9.961 9.961 7.864 2.097 RESID 17 (C): HA 5.661 5.661 4.655 1.006 RESID 17 (C): H 9.961 9.961 7.564 2.397 RESID 18 (H): HA 8.523 8.523 5.125 3.398 RESID 18 (H): H 10.592 10.592 8.716 1.876 RESID 19 (T): HA 6.076 6.076 4.774 1.302 RESID 19 (T): H 10.271 10.271 8.657 1.614 RESID 20 (V): HA 4.851 4.851 4.359 0.492 RESID 20 (V): H 9.167 9.167 8.571 0.596 RESID 21 (E): HA 4.468 4.468 4.069 0.399 RESID 21 (E): H 9.353 9.353 8.114 1.239 RESID 22 (K): HA 3.797 3.797 3.853 -0.056 RESID 22 (K): H 9.566 9.566 8.396 1.170 RESID 23 (G): H 9.546 9.546 8.987 0.559 RESID 24 (G): H 8.353 8.353 7.606 0.747 RESID 25 (P): HA 4.557 4.557 4.006 0.551 RESID 26 (H): HA 4.856 4.856 4.427 0.429 RESID 27 (K): H 8.395 8.395 8.505 -0.110 RESID 28 (V): HA 3.315 3.315 4.181 -0.866 RESID 28 (V): H 7.759 7.759 7.677 0.082 RESID 29 (G): H 7.665 7.665 7.432 0.233 RESID 30 (P): HA 3.934 3.934 4.056 -0.122 RESID 31 (N): HA 6.160 6.160 5.452 0.708 RESID 31 (N): H 9.976 9.976 8.913 1.063 RESID 32 (L): HA 4.760 4.760 4.728 0.032 RESID 32 (L): H 9.635 9.635 8.442 1.193 RESID 33 (H): HA 4.285 4.285 4.602 -0.317 RESID 33 (H): H 7.334 7.334 8.579 -1.245 RESID 34 (G): H 9.079 9.079 8.706 0.373 RESID 35 (I): HA 3.604 3.604 3.959 -0.355 RESID 35 (I): H 7.151 7.151 7.936 -0.785 RESID 36 (F): HA 4.144 4.144 4.196 -0.052 RESID 36 (F): H 7.787 7.787 8.461 -0.674 RESID 37 (G): H 8.679 8.679 7.684 0.995 RESID 38 (R): H 7.793 7.793 8.176 -0.383 RESID 39 (H): HA 5.100 5.100 4.758 0.342 RESID 39 (H): H 8.030 8.030 8.584 -0.554 RESID 40 (S): HA 4.374 4.374 4.223 0.151 RESID 40 (S): H 8.708 8.708 7.858 0.850 RESID 41 (G): H 8.616 8.616 8.144 0.472 RESID 42 (Q): HA 4.251 4.251 4.629 -0.378 RESID 42 (Q): H 7.900 7.900 7.780 0.120 RESID 43 (A): HA 4.136 4.136 4.747 -0.611 RESID 43 (A): H 8.191 8.191 8.538 -0.347 RESID 44 (E): HA 4.145 4.145 4.305 -0.160 RESID 44 (E): H 8.663 8.663 9.171 -0.508 RESID 45 (G): H 7.154 7.154 8.365 -1.211 RESID 46 (Y): HA 3.699 3.699 4.631 -0.932 RESID 46 (Y): H 6.933 6.933 8.105 -1.172 RESID 47 (S): HA 4.100 4.100 4.133 -0.033 RESID 48 (Y): HA 4.111 4.111 4.015 0.096 RESID 48 (Y): H 7.563 7.563 8.320 -0.757 RESID 49 (T): HA 4.265 4.265 4.417 -0.152 RESID 49 (T): H 7.989 7.989 8.152 -0.163 RESID 50 (D): HA 4.316 4.316 4.238 0.078 RESID 50 (D): H 8.714 8.714 9.153 -0.439 RESID 51 (A): HA 4.120 4.120 4.072 0.048 RESID 51 (A): H 8.127 8.127 8.436 -0.309 RESID 52 (N): HA 4.659 4.659 4.548 0.111 RESID 52 (N): H 8.407 8.407 8.190 0.217 RESID 53 (I): HA 3.697 3.697 3.752 -0.055 RESID 53 (I): H 7.643 7.643 8.640 -0.997 RESID 54 (K): HA 4.106 4.106 4.066 0.040 RESID 54 (K): H 8.948 8.948 7.848 1.100 RESID 55 (K): HA 4.036 4.036 4.289 -0.253 RESID 55 (K): H 7.419 7.419 7.582 -0.163 RESID 56 (N): HA 4.301 4.301 4.855 -0.554 RESID 56 (N): H 7.414 7.414 8.378 -0.964 RESID 57 (V): HA 3.968 3.968 3.904 0.064 RESID 57 (V): H 7.776 7.776 8.064 -0.288 RESID 58 (L): HA 3.782 3.782 3.412 0.370 RESID 58 (L): H 8.402 8.402 7.957 0.445 RESID 59 (W): H 7.766 7.766 8.008 -0.242 RESID 60 (D): HA 4.772 4.772 4.910 -0.138 RESID 60 (D): H 9.950 9.950 8.313 1.637 RESID 61 (E): HA 3.300 3.300 4.112 -0.812 RESID 61 (E): H 10.010 10.010 8.879 1.131 RESID 62 (N): HA 4.567 4.567 4.426 0.141 RESID 62 (N): H 8.207 8.207 8.656 -0.449 RESID 63 (N): HA 4.463 4.463 4.448 0.015 RESID 63 (N): H 9.442 9.442 8.099 1.343 RESID 64 (M): HA 4.330 4.330 4.010 0.320 RESID 64 (M): H 8.891 8.891 8.716 0.175 RESID 65 (S): HA 3.572 3.572 4.050 -0.478 RESID 65 (S): H 7.660 7.660 7.767 -0.107 RESID 66 (E): HA 3.910 3.910 4.084 -0.174 RESID 66 (E): H 7.657 7.657 7.681 -0.024 RESID 67 (Y): HA 4.396 4.396 4.277 0.119 RESID 67 (Y): H 8.935 8.935 7.357 1.578 RESID 68 (L): HA 3.752 3.752 3.759 -0.007 RESID 68 (L): H 8.189 8.189 8.218 -0.029 RESID 69 (T): HA 3.851 3.851 3.973 -0.122 RESID 69 (T): H 7.421 7.421 7.397 0.024 RESID 70 (N): HA 5.002 5.002 4.834 0.168 RESID 70 (N): H 6.632 6.632 7.482 -0.850 RESID 71 (H): HA 10.271 10.271 3.807 6.464 RESID 71 (H): H 11.262 11.262 8.718 2.544 RESID 72 (A): HA 6.225 6.225 4.390 1.835 RESID 72 (A): H 9.567 9.567 7.775 1.792 RESID 73 (K): HA 4.461 4.461 3.988 0.473 RESID 73 (K): H 8.017 8.017 8.104 -0.087 RESID 74 (Y): HA 4.213 4.213 4.386 -0.173 RESID 74 (Y): H 8.270 8.270 8.271 -0.001 RESID 75 (I): HA 4.755 4.755 4.644 0.111 RESID 75 (I): H 9.605 9.605 7.862 1.743 RESID 76 (P): HA 5.515 5.515 4.463 1.052 RESID 77 (G): H 9.364 9.364 8.563 0.801 RESID 78 (T): HA 5.970 5.970 4.390 1.580 RESID 78 (T): H 8.938 8.938 7.994 0.944 RESID 79 (K): H 8.058 8.058 8.413 -0.355 RESID 80 (M): HA 4.582 4.582 4.713 -0.131 RESID 80 (M): H 8.681 8.681 8.225 0.456 RESID 81 (A): HA 5.162 5.162 4.397 0.765 RESID 81 (A): H 8.014 8.014 8.664 -0.650 RESID 82 (F): HA 4.424 4.424 4.704 -0.280 RESID 82 (F): H 8.708 8.708 7.922 0.786 RESID 85 (L): HA 3.992 3.992 4.571 -0.579 RESID 85 (L): H 8.409 8.409 8.887 -0.478 RESID 86 (K): HA 3.970 3.970 4.046 -0.076 RESID 86 (K): H 8.165 8.165 8.115 0.050 RESID 87 (K): HA 4.325 4.325 4.203 0.122 RESID 87 (K): H 8.256 8.256 7.909 0.347 RESID 88 (E): HA 3.335 3.335 4.002 -0.667 RESID 88 (E): H 8.436 8.436 9.063 -0.627 RESID 89 (K): HA 3.840 3.840 4.065 -0.225 RESID 89 (K): H 8.711 8.711 8.333 0.378 RESID 90 (D): HA 4.062 4.062 4.481 -0.419 RESID 90 (D): H 6.317 6.317 7.879 -1.562 RESID 91 (R): HA 3.416 3.416 3.955 -0.539 RESID 91 (R): H 7.422 7.422 7.800 -0.378 RESID 92 (N): HA 3.838 3.838 4.620 -0.782 RESID 92 (N): H 8.486 8.486 8.581 -0.095 RESID 93 (D): HA 4.019 4.019 4.530 -0.511 RESID 93 (D): H 8.620 8.620 8.284 0.336 RESID 94 (L): HA 3.636 3.636 4.053 -0.417 RESID 94 (L): H 8.189 8.189 8.388 -0.199 RESID 95 (I): HA 2.826 2.826 3.641 -0.815 RESID 95 (I): H 8.672 8.672 7.783 0.889 RESID 96 (T): HA 3.825 3.825 4.172 -0.347 RESID 96 (T): H 7.928 7.928 8.085 -0.157 RESID 97 (Y): HA 3.981 3.981 4.330 -0.349 RESID 97 (Y): H 7.499 7.499 7.845 -0.346 RESID 98 (L): HA 2.939 2.939 3.477 -0.538 RESID 98 (L): H 8.853 8.853 8.949 -0.096 RESID 99 (K): HA 3.286 3.286 3.454 -0.168 RESID 99 (K): H 8.294 8.294 8.397 -0.103 RESID 100 (K): HA 4.117 4.117 3.953 0.164 RESID 100 (K): H 6.365 6.365 7.273 -0.908 RESID 101 (A): HA 3.883 3.883 3.968 -0.085 RESID 101 (A): H 8.188 8.188 7.692 0.496 RESID 102 (T): H 6.404 6.404 7.904 -1.500 N HA C CA CB H RESID -2 (K): ----- -0.471 ----- ----- ----- -1.871 RESID 2 (S): ----- -0.886 ----- ----- ----- 1.103 RESID 3 (A): ----- -0.157 ----- ----- ----- 0.080 RESID 4 (K): ----- 0.333 ----- ----- ----- -0.430 RESID 5 (K): ----- -0.114 ----- ----- ----- 0.154 RESID 6 (G): ----- ----- ----- ----- ----- 0.918 RESID 7 (A): ----- -0.792 ----- ----- ----- -0.427 RESID 8 (T): ----- 0.066 ----- ----- ----- -0.409 RESID 9 (L): ----- -0.267 ----- ----- ----- -0.165 RESID 10 (F): ----- -0.456 ----- ----- ----- 0.523 RESID 11 (K): ----- 0.069 ----- ----- ----- 0.502 RESID 12 (T): ----- -0.086 ----- ----- ----- -0.335 RESID 13 (R): ----- 0.122 ----- ----- ----- 0.683 RESID 14 (C): ----- -2.883 ----- ----- ----- 0.094 RESID 15 (L): ----- 1.908 ----- ----- ----- 0.147 RESID 16 (Q): ----- 0.759 ----- ----- ----- 2.097 RESID 17 (C): ----- 1.006 ----- ----- ----- 2.397 RESID 18 (H): ----- 3.398 ----- ----- ----- 1.876 RESID 19 (T): ----- 1.302 ----- ----- ----- 1.614 RESID 20 (V): ----- 0.492 ----- ----- ----- 0.596 RESID 21 (E): ----- 0.399 ----- ----- ----- 1.239 RESID 22 (K): ----- -0.056 ----- ----- ----- 1.170 RESID 23 (G): ----- ----- ----- ----- ----- 0.559 RESID 24 (G): ----- ----- ----- ----- ----- 0.747 RESID 25 (P): ----- 0.551 ----- ----- ----- ----- RESID 26 (H): ----- 0.429 ----- ----- ----- ----- RESID 27 (K): ----- ----- ----- ----- ----- -0.110 RESID 28 (V): ----- -0.866 ----- ----- ----- 0.082 RESID 29 (G): ----- ----- ----- ----- ----- 0.233 RESID 30 (P): ----- -0.122 ----- ----- ----- ----- RESID 31 (N): ----- 0.708 ----- ----- ----- 1.063 RESID 32 (L): ----- 0.032 ----- ----- ----- 1.193 RESID 33 (H): ----- -0.317 ----- ----- ----- -1.245 RESID 34 (G): ----- ----- ----- ----- ----- 0.373 RESID 35 (I): ----- -0.355 ----- ----- ----- -0.785 RESID 36 (F): ----- -0.052 ----- ----- ----- -0.674 RESID 37 (G): ----- ----- ----- ----- ----- 0.995 RESID 38 (R): ----- ----- ----- ----- ----- -0.383 RESID 39 (H): ----- 0.342 ----- ----- ----- -0.554 RESID 40 (S): ----- 0.151 ----- ----- ----- 0.850 RESID 41 (G): ----- ----- ----- ----- ----- 0.472 RESID 42 (Q): ----- -0.378 ----- ----- ----- 0.120 RESID 43 (A): ----- -0.611 ----- ----- ----- -0.347 RESID 44 (E): ----- -0.160 ----- ----- ----- -0.508 RESID 45 (G): ----- ----- ----- ----- ----- -1.211 RESID 46 (Y): ----- -0.932 ----- ----- ----- -1.172 RESID 47 (S): ----- -0.033 ----- ----- ----- ----- RESID 48 (Y): ----- 0.096 ----- ----- ----- -0.757 RESID 49 (T): ----- -0.152 ----- ----- ----- -0.163 RESID 50 (D): ----- 0.078 ----- ----- ----- -0.439 RESID 51 (A): ----- 0.048 ----- ----- ----- -0.309 RESID 52 (N): ----- 0.111 ----- ----- ----- 0.217 RESID 53 (I): ----- -0.055 ----- ----- ----- -0.997 RESID 54 (K): ----- 0.040 ----- ----- ----- 1.100 RESID 55 (K): ----- -0.253 ----- ----- ----- -0.163 RESID 56 (N): ----- -0.554 ----- ----- ----- -0.964 RESID 57 (V): ----- 0.064 ----- ----- ----- -0.288 RESID 58 (L): ----- 0.370 ----- ----- ----- 0.445 RESID 59 (W): ----- ----- ----- ----- ----- -0.242 RESID 60 (D): ----- -0.138 ----- ----- ----- 1.637 RESID 61 (E): ----- -0.812 ----- ----- ----- 1.131 RESID 62 (N): ----- 0.141 ----- ----- ----- -0.449 RESID 63 (N): ----- 0.015 ----- ----- ----- 1.343 RESID 64 (M): ----- 0.320 ----- ----- ----- 0.175 RESID 65 (S): ----- -0.478 ----- ----- ----- -0.107 RESID 66 (E): ----- -0.174 ----- ----- ----- -0.024 RESID 67 (Y): ----- 0.119 ----- ----- ----- 1.578 RESID 68 (L): ----- -0.007 ----- ----- ----- -0.029 RESID 69 (T): ----- -0.122 ----- ----- ----- 0.024 RESID 70 (N): ----- 0.168 ----- ----- ----- -0.850 RESID 71 (H): ----- 6.464 ----- ----- ----- 2.544 RESID 72 (A): ----- 1.835 ----- ----- ----- 1.792 RESID 73 (K): ----- 0.473 ----- ----- ----- -0.087 RESID 74 (Y): ----- -0.173 ----- ----- ----- -0.001 RESID 75 (I): ----- 0.111 ----- ----- ----- 1.743 RESID 76 (P): ----- 1.052 ----- ----- ----- ----- RESID 77 (G): ----- ----- ----- ----- ----- 0.801 RESID 78 (T): ----- 1.580 ----- ----- ----- 0.944 RESID 79 (K): ----- ----- ----- ----- ----- -0.355 RESID 80 (M): ----- -0.131 ----- ----- ----- 0.456 RESID 81 (A): ----- 0.765 ----- ----- ----- -0.650 RESID 82 (F): ----- -0.280 ----- ----- ----- 0.786 RESID 85 (L): ----- -0.579 ----- ----- ----- -0.478 RESID 86 (K): ----- -0.076 ----- ----- ----- 0.050 RESID 87 (K): ----- 0.122 ----- ----- ----- 0.347 RESID 88 (E): ----- -0.667 ----- ----- ----- -0.627 RESID 89 (K): ----- -0.225 ----- ----- ----- 0.378 RESID 90 (D): ----- -0.419 ----- ----- ----- -1.562 RESID 91 (R): ----- -0.539 ----- ----- ----- -0.378 RESID 92 (N): ----- -0.782 ----- ----- ----- -0.095 RESID 93 (D): ----- -0.511 ----- ----- ----- 0.336 RESID 94 (L): ----- -0.417 ----- ----- ----- -0.199 RESID 95 (I): ----- -0.815 ----- ----- ----- 0.889 RESID 96 (T): ----- -0.347 ----- ----- ----- -0.157 RESID 97 (Y): ----- -0.349 ----- ----- ----- -0.346 RESID 98 (L): ----- -0.538 ----- ----- ----- -0.096 RESID 99 (K): ----- -0.168 ----- ----- ----- -0.103 RESID 100 (K): ----- 0.164 ----- ----- ----- -0.908 RESID 101 (A): ----- -0.085 ----- ----- ----- 0.496 RESID 102 (T): ----- ----- ----- ----- ----- -1.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 1.264 ppm Count: 105 Average Difference: 0.068 +/- 1.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.892 ppm Count: 96 Average Difference: -0.186 +/- 0.877 ppm