For BMRB entry 19211: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.770 -0.619 RESID 2 (K): H 8.253 8.253 8.570 -0.317 RESID 3 (E): N 121.214 121.214 116.429 4.785 RESID 3 (E): HA 4.322 4.322 4.407 -0.085 RESID 3 (E): H 8.581 8.581 8.632 -0.051 RESID 4 (C): N 119.597 119.597 120.603 -1.006 RESID 4 (C): HA 4.975 4.975 4.739 0.236 RESID 4 (C): H 8.028 8.028 8.132 -0.104 RESID 5 (D): N 119.597 119.597 124.551 -4.954 RESID 5 (D): HA 4.817 4.817 4.673 0.144 RESID 5 (D): H 8.690 8.690 9.017 -0.327 RESID 6 (C): N 112.573 112.573 113.495 -0.922 RESID 6 (C): HA 4.931 4.931 4.856 0.075 RESID 6 (C): H 6.888 6.888 7.849 -0.961 RESID 7 (S): N 119.349 119.349 114.677 4.672 RESID 7 (S): HA 4.226 4.226 4.475 -0.249 RESID 7 (S): H 9.584 9.584 9.004 0.580 RESID 8 (S): N 115.557 115.557 119.332 -3.775 RESID 8 (S): HA 5.137 5.137 4.866 0.271 RESID 8 (S): H 7.776 7.776 7.947 -0.171 RESID 9 (P): HA 4.559 4.559 4.529 0.030 RESID 10 (E): N 116.738 116.738 116.804 -0.066 RESID 10 (E): HA 4.294 4.294 4.394 -0.100 RESID 10 (E): H 8.165 8.165 8.033 0.132 RESID 11 (N): N 120.592 120.592 119.528 1.064 RESID 11 (N): HA 4.794 4.794 4.895 -0.101 RESID 11 (N): H 7.175 7.175 7.528 -0.353 RESID 12 (P): HA 4.704 4.704 4.461 0.243 RESID 13 (C): N 117.795 117.795 115.685 2.110 RESID 13 (C): HA 4.648 4.648 4.487 0.161 RESID 13 (C): H 8.847 8.847 8.361 0.486 RESID 14 (C): N 112.262 112.262 116.878 -4.616 RESID 14 (C): HA 5.056 5.056 5.010 0.046 RESID 14 (C): H 7.448 7.448 7.296 0.152 RESID 15 (D): N 121.027 121.027 124.764 -3.737 RESID 15 (D): HA 4.570 4.570 4.507 0.063 RESID 15 (D): H 8.130 8.130 8.861 -0.731 RESID 16 (A): N 130.920 130.920 129.287 1.633 RESID 16 (A): HA 4.148 4.148 4.050 0.098 RESID 16 (A): H 8.915 8.915 8.637 0.278 RESID 17 (A): N 117.732 117.732 121.890 -4.158 RESID 17 (A): HA 4.361 4.361 4.051 0.310 RESID 17 (A): H 8.588 8.588 7.955 0.633 RESID 18 (T): N 105.299 105.299 112.473 -7.174 RESID 18 (T): HA 4.445 4.445 4.322 0.123 RESID 18 (T): H 7.660 7.660 7.925 -0.265 RESID 19 (C): N 119.038 119.038 116.134 2.904 RESID 19 (C): HA 4.642 4.642 4.203 0.439 RESID 19 (C): H 8.520 8.520 7.682 0.838 RESID 20 (K): N 118.354 118.354 118.326 0.028 RESID 20 (K): HA 4.945 4.945 4.699 0.246 RESID 20 (K): H 7.878 7.878 7.401 0.477 RESID 21 (L): N 120.405 120.405 121.630 -1.225 RESID 21 (L): HA 4.285 4.285 4.583 -0.298 RESID 21 (L): H 9.127 9.127 8.589 0.538 RESID 22 (R): N 122.457 122.457 127.300 -4.843 RESID 22 (R): HA 4.448 4.448 4.298 0.150 RESID 22 (R): H 8.403 8.403 8.118 0.285 RESID 23 (P): HA 4.389 4.389 4.484 -0.095 RESID 24 (G): N 113.629 113.629 105.952 7.677 RESID 24 (G): H 8.752 8.752 8.244 0.508 RESID 25 (A): N 123.389 123.389 121.841 1.548 RESID 25 (A): HA 4.540 4.540 4.268 0.272 RESID 25 (A): H 7.857 7.857 7.348 0.509 RESID 26 (Q): N 117.396 117.396 120.685 -3.289 RESID 26 (Q): HA 4.113 4.113 3.871 0.242 RESID 26 (Q): H 8.745 8.745 8.450 0.295 RESID 27 (C): N 113.256 113.256 111.281 1.975 RESID 27 (C): HA 4.555 4.555 5.080 -0.525 RESID 27 (C): H 7.721 7.721 7.203 0.518 RESID 28 (G): N 104.864 104.864 108.770 -3.906 RESID 28 (G): H 9.086 9.086 8.769 0.317 RESID 29 (E): N 118.034 118.034 119.729 -1.695 RESID 29 (E): HA 4.782 4.782 4.583 0.199 RESID 29 (E): H 7.762 7.762 8.119 -0.357 RESID 30 (G): N 108.470 108.470 109.865 -1.395 RESID 30 (G): H 8.315 8.315 8.299 0.016 RESID 31 (L): N 120.903 120.903 120.400 0.503 RESID 31 (L): HA 4.354 4.354 4.412 -0.058 RESID 31 (L): H 8.895 8.895 8.167 0.728 RESID 32 (C): N 114.873 114.873 114.968 -0.095 RESID 32 (C): HA 5.108 5.108 4.363 0.745 RESID 32 (C): H 8.376 8.376 8.232 0.144 RESID 33 (C): N 121.151 121.151 121.507 -0.356 RESID 33 (C): HA 5.291 5.291 5.162 0.129 RESID 33 (C): H 7.291 7.291 8.099 -0.808 RESID 34 (E): N 128.487 128.487 129.381 -0.894 RESID 34 (E): HA 4.682 4.682 4.641 0.041 RESID 34 (E): H 9.652 9.652 8.515 1.137 RESID 35 (Q): N 125.441 125.441 122.902 2.539 RESID 35 (Q): HA 3.999 3.999 3.993 0.006 RESID 35 (Q): H 9.373 9.373 9.114 0.259 RESID 36 (C): N 105.424 105.424 113.881 -8.457 RESID 36 (C): HA 4.801 4.801 4.242 0.559 RESID 36 (C): H 8.410 8.410 8.499 -0.089 RESID 37 (K): N 120.965 120.965 117.054 3.911 RESID 37 (K): HA 4.703 4.703 4.563 0.140 RESID 37 (K): H 7.939 7.939 7.601 0.338 RESID 38 (F): N 119.722 119.722 120.112 -0.390 RESID 38 (F): HA 5.141 5.141 4.785 0.356 RESID 38 (F): H 8.192 8.192 8.607 -0.415 RESID 39 (S): N 121.524 121.524 121.441 0.083 RESID 39 (S): HA 4.274 4.274 4.302 -0.028 RESID 39 (S): H 8.963 8.963 8.655 0.308 RESID 40 (R): N 121.711 121.711 120.271 1.440 RESID 40 (R): HA 4.101 4.101 4.458 -0.357 RESID 40 (R): H 8.485 8.485 8.249 0.236 RESID 41 (A): N 123.576 123.576 121.854 1.722 RESID 41 (A): HA 3.724 3.724 4.457 -0.733 RESID 41 (A): H 8.417 8.417 8.370 0.047 RESID 42 (G): N 110.397 110.397 108.871 1.526 RESID 42 (G): H 8.520 8.520 8.969 -0.449 RESID 43 (K): N 122.643 122.643 120.141 2.502 RESID 43 (K): HA 4.149 4.149 4.364 -0.215 RESID 43 (K): H 7.441 7.441 7.320 0.121 RESID 44 (I): N 128.798 128.798 126.796 2.002 RESID 44 (I): HA 4.122 4.122 4.414 -0.292 RESID 44 (I): H 8.793 8.793 8.645 0.148 RESID 45 (C): N 123.700 123.700 123.588 0.112 RESID 45 (C): HA 5.172 5.172 4.677 0.495 RESID 45 (C): H 9.325 9.325 8.180 1.145 RESID 46 (R): N 123.265 123.265 118.617 4.648 RESID 46 (R): HA 4.442 4.442 4.598 -0.156 RESID 46 (R): H 7.475 7.475 7.531 -0.056 RESID 47 (I): N 127.244 127.244 116.766 10.478 RESID 47 (I): HA 4.254 4.254 4.464 -0.210 RESID 47 (I): H 8.417 8.417 8.289 0.128 RESID 48 (A): N 130.660 130.660 123.867 6.793 RESID 48 (A): HA 4.245 4.245 4.708 -0.463 RESID 48 (A): H 9.322 9.322 8.288 1.034 RESID 49 (R): N 120.778 120.778 127.248 -6.470 RESID 49 (R): HA 4.407 4.407 4.252 0.155 RESID 49 (R): H 8.042 8.042 9.226 -1.185 RESID 50 (G): N 109.278 109.278 110.917 -1.639 RESID 50 (G): H 7.380 7.380 8.153 -0.773 RESID 51 (D): N 121.835 121.835 118.887 2.948 RESID 51 (D): HA 4.601 4.601 4.454 0.147 RESID 51 (D): H 8.103 8.103 5.996 2.107 RESID 52 (W): N 119.659 119.659 121.979 -2.320 RESID 52 (W): HA 4.773 4.773 4.849 -0.076 RESID 52 (W): H 7.803 7.803 7.235 0.568 RESID 53 (N): N 117.297 117.297 120.596 -3.299 RESID 53 (N): HA 4.773 4.773 4.985 -0.212 RESID 53 (N): H 8.212 8.212 8.501 -0.289 RESID 54 (D): N 119.908 119.908 122.094 -2.186 RESID 54 (D): HA 4.819 4.819 4.657 0.162 RESID 54 (D): H 8.090 8.090 8.600 -0.510 RESID 55 (D): N 121.524 121.524 120.774 0.750 RESID 55 (D): HA 5.023 5.023 4.752 0.271 RESID 55 (D): H 8.520 8.520 8.159 0.361 RESID 56 (R): N 119.970 119.970 122.682 -2.712 RESID 56 (R): HA 5.291 5.291 5.062 0.229 RESID 56 (R): H 8.533 8.533 8.382 0.151 RESID 57 (C): N 119.286 119.286 123.861 -4.575 RESID 57 (C): HA 4.856 4.856 4.560 0.296 RESID 57 (C): H 9.222 9.222 8.995 0.227 RESID 58 (T): N 113.194 113.194 115.371 -2.177 RESID 58 (T): HA 4.442 4.442 4.165 0.277 RESID 58 (T): H 10.048 10.048 8.939 1.109 RESID 59 (G): N 111.765 111.765 107.984 3.781 RESID 59 (G): H 8.458 8.458 8.349 0.109 RESID 60 (Q): N 114.377 114.377 118.444 -4.067 RESID 60 (Q): HA 4.298 4.298 4.467 -0.169 RESID 60 (Q): H 7.857 7.857 7.710 0.147 RESID 61 (S): N 110.770 110.770 113.029 -2.259 RESID 61 (S): HA 3.880 3.880 3.970 -0.090 RESID 61 (S): H 6.540 6.540 7.252 -0.712 RESID 62 (A): N 125.565 125.565 122.847 2.718 RESID 62 (A): HA 4.435 4.435 4.299 0.136 RESID 62 (A): H 8.936 8.936 8.314 0.622 RESID 63 (D): N 117.546 117.546 118.660 -1.114 RESID 63 (D): HA 4.895 4.895 4.676 0.219 RESID 63 (D): H 8.117 8.117 7.947 0.170 RESID 64 (C): N 121.338 121.338 125.109 -3.771 RESID 64 (C): HA 5.441 5.441 4.774 0.667 RESID 64 (C): H 8.868 8.868 8.352 0.516 RESID 65 (P): HA 4.361 4.361 4.506 -0.145 RESID 66 (R): N 119.722 119.722 121.439 -1.717 RESID 66 (R): HA 4.532 4.532 4.272 0.260 RESID 66 (R): H 8.192 8.192 8.482 -0.290 RESID 67 (N): N 122.270 122.270 123.518 -1.248 RESID 67 (N): HA 4.656 4.656 4.861 -0.205 RESID 67 (N): H 8.656 8.656 8.359 0.297 RESID 68 (G): N 110.024 110.024 107.721 2.303 RESID 68 (G): H 8.758 8.758 7.935 0.823 RESID 69 (L): N 120.841 120.841 119.894 0.947 RESID 69 (L): HA 4.207 4.207 4.283 -0.076 RESID 69 (L): H 7.632 7.632 8.121 -0.489 RESID 70 (Y): N 119.224 119.224 118.510 0.714 RESID 70 (Y): HA 4.608 4.608 4.682 -0.074 RESID 70 (Y): H 7.871 7.871 7.706 0.165 N HA C CA CB H RESID 3 (E): 4.785 -0.085 ----- ----- ----- -0.051 RESID 4 (C): -1.006 0.236 ----- ----- ----- -0.104 RESID 5 (D): -4.954 0.144 ----- ----- ----- -0.327 RESID 6 (C): -0.922 0.075 ----- ----- ----- -0.961 RESID 7 (S): 4.672 -0.249 ----- ----- ----- 0.580 RESID 8 (S): -3.775 0.271 ----- ----- ----- -0.171 RESID 9 (P): ----- 0.030 ----- ----- ----- ----- RESID 10 (E): -0.066 -0.100 ----- ----- ----- 0.132 RESID 11 (N): 1.064 -0.101 ----- ----- ----- -0.353 RESID 12 (P): ----- 0.243 ----- ----- ----- ----- RESID 13 (C): 2.110 0.161 ----- ----- ----- 0.486 RESID 14 (C): -4.616 0.046 ----- ----- ----- 0.152 RESID 15 (D): -3.737 0.063 ----- ----- ----- -0.731 RESID 16 (A): 1.633 0.098 ----- ----- ----- 0.278 RESID 17 (A): -4.158 0.310 ----- ----- ----- 0.633 RESID 18 (T): -7.174 0.123 ----- ----- ----- -0.265 RESID 19 (C): 2.904 0.439 ----- ----- ----- 0.838 RESID 20 (K): 0.028 0.246 ----- ----- ----- 0.477 RESID 21 (L): -1.225 -0.298 ----- ----- ----- 0.538 RESID 22 (R): -4.843 0.150 ----- ----- ----- 0.285 RESID 23 (P): ----- -0.095 ----- ----- ----- ----- RESID 24 (G): 7.677 ----- ----- ----- ----- 0.508 RESID 25 (A): 1.548 0.272 ----- ----- ----- 0.509 RESID 26 (Q): -3.289 0.242 ----- ----- ----- 0.295 RESID 27 (C): 1.975 -0.525 ----- ----- ----- 0.518 RESID 28 (G): -3.906 ----- ----- ----- ----- 0.317 RESID 29 (E): -1.695 0.199 ----- ----- ----- -0.357 RESID 30 (G): -1.395 ----- ----- ----- ----- 0.016 RESID 31 (L): 0.503 -0.058 ----- ----- ----- 0.728 RESID 32 (C): -0.095 0.745 ----- ----- ----- 0.144 RESID 33 (C): -0.356 0.129 ----- ----- ----- -0.808 RESID 34 (E): -0.894 0.041 ----- ----- ----- 1.137 RESID 35 (Q): 2.539 0.006 ----- ----- ----- 0.259 RESID 36 (C): -8.457 0.559 ----- ----- ----- -0.089 RESID 37 (K): 3.911 0.140 ----- ----- ----- 0.338 RESID 38 (F): -0.390 0.356 ----- ----- ----- -0.415 RESID 39 (S): 0.083 -0.028 ----- ----- ----- 0.308 RESID 40 (R): 1.440 -0.357 ----- ----- ----- 0.236 RESID 41 (A): 1.722 -0.733 ----- ----- ----- 0.047 RESID 42 (G): 1.526 ----- ----- ----- ----- -0.449 RESID 43 (K): 2.502 -0.215 ----- ----- ----- 0.121 RESID 44 (I): 2.002 -0.292 ----- ----- ----- 0.148 RESID 45 (C): 0.112 0.495 ----- ----- ----- 1.145 RESID 46 (R): 4.648 -0.156 ----- ----- ----- -0.056 RESID 47 (I): 10.478 -0.210 ----- ----- ----- 0.128 RESID 48 (A): 6.793 -0.463 ----- ----- ----- 1.034 RESID 49 (R): -6.470 0.155 ----- ----- ----- -1.185 RESID 50 (G): -1.639 ----- ----- ----- ----- -0.773 RESID 51 (D): 2.948 0.147 ----- ----- ----- 2.107 RESID 52 (W): -2.320 -0.076 ----- ----- ----- 0.568 RESID 53 (N): -3.299 -0.212 ----- ----- ----- -0.289 RESID 54 (D): -2.186 0.162 ----- ----- ----- -0.510 RESID 55 (D): 0.750 0.271 ----- ----- ----- 0.361 RESID 56 (R): -2.712 0.229 ----- ----- ----- 0.151 RESID 57 (C): -4.575 0.296 ----- ----- ----- 0.227 RESID 58 (T): -2.177 0.277 ----- ----- ----- 1.109 RESID 59 (G): 3.781 ----- ----- ----- ----- 0.109 RESID 60 (Q): -4.067 -0.169 ----- ----- ----- 0.147 RESID 61 (S): -2.259 -0.090 ----- ----- ----- -0.712 RESID 62 (A): 2.718 0.136 ----- ----- ----- 0.622 RESID 63 (D): -1.114 0.219 ----- ----- ----- 0.170 RESID 64 (C): -3.771 0.667 ----- ----- ----- 0.516 RESID 65 (P): ----- -0.145 ----- ----- ----- ----- RESID 66 (R): -1.717 0.260 ----- ----- ----- -0.290 RESID 67 (N): -1.248 -0.205 ----- ----- ----- 0.297 RESID 68 (G): 2.303 ----- ----- ----- ----- 0.823 RESID 69 (L): 0.947 -0.076 ----- ----- ----- -0.489 RESID 70 (Y): 0.714 -0.074 ----- ----- ----- 0.165 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 65 Average Difference: 0.251 +/- 3.516 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 75 Average Difference: -0.085 +/- 0.318 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: 0.581 ppm Count: 65 Average Difference: -0.154 +/- 0.564 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.253 -0.102 RESID 2 (K): H 8.253 8.253 8.344 -0.091 RESID 3 (E): N 121.214 121.214 116.801 4.413 RESID 3 (E): HA 4.322 4.322 4.384 -0.062 RESID 3 (E): H 8.581 8.581 8.491 0.090 RESID 4 (C): N 119.597 119.597 120.057 -0.460 RESID 4 (C): HA 4.975 4.975 4.757 0.218 RESID 4 (C): H 8.028 8.028 8.287 -0.259 RESID 5 (D): N 119.597 119.597 123.896 -4.299 RESID 5 (D): HA 4.817 4.817 4.621 0.196 RESID 5 (D): H 8.690 8.690 8.864 -0.174 RESID 6 (C): N 112.573 112.573 113.310 -0.737 RESID 6 (C): HA 4.931 4.931 4.749 0.182 RESID 6 (C): H 6.888 6.888 7.774 -0.886 RESID 7 (S): N 119.349 119.349 114.985 4.364 RESID 7 (S): HA 4.226 4.226 4.447 -0.221 RESID 7 (S): H 9.584 9.584 9.069 0.515 RESID 8 (S): N 115.557 115.557 117.587 -2.030 RESID 8 (S): HA 5.137 5.137 4.890 0.247 RESID 8 (S): H 7.776 7.776 7.582 0.194 RESID 9 (P): HA 4.559 4.559 4.414 0.145 RESID 10 (E): N 116.738 116.738 116.188 0.550 RESID 10 (E): HA 4.294 4.294 4.287 0.007 RESID 10 (E): H 8.165 8.165 8.396 -0.231 RESID 11 (N): N 120.592 120.592 120.877 -0.285 RESID 11 (N): HA 4.794 4.794 4.685 0.109 RESID 11 (N): H 7.175 7.175 7.443 -0.268 RESID 12 (P): HA 4.704 4.704 4.416 0.288 RESID 13 (C): N 117.795 117.795 116.785 1.010 RESID 13 (C): HA 4.648 4.648 4.194 0.454 RESID 13 (C): H 8.847 8.847 8.433 0.414 RESID 14 (C): N 112.262 112.262 116.201 -3.939 RESID 14 (C): HA 5.056 5.056 4.837 0.219 RESID 14 (C): H 7.448 7.448 7.754 -0.306 RESID 15 (D): N 121.027 121.027 125.438 -4.411 RESID 15 (D): HA 4.570 4.570 4.453 0.117 RESID 15 (D): H 8.130 8.130 8.733 -0.603 RESID 16 (A): N 130.920 130.920 128.846 2.074 RESID 16 (A): HA 4.148 4.148 4.092 0.056 RESID 16 (A): H 8.915 8.915 8.492 0.423 RESID 17 (A): N 117.732 117.732 122.314 -4.582 RESID 17 (A): HA 4.361 4.361 4.133 0.228 RESID 17 (A): H 8.588 8.588 8.583 0.005 RESID 18 (T): N 105.299 105.299 108.500 -3.201 RESID 18 (T): HA 4.445 4.445 4.539 -0.094 RESID 18 (T): H 7.660 7.660 7.981 -0.321 RESID 19 (C): N 119.038 119.038 116.601 2.437 RESID 19 (C): HA 4.642 4.642 4.173 0.469 RESID 19 (C): H 8.520 8.520 7.771 0.749 RESID 20 (K): N 118.354 118.354 117.760 0.594 RESID 20 (K): HA 4.945 4.945 4.676 0.269 RESID 20 (K): H 7.878 7.878 7.207 0.671 RESID 21 (L): N 120.405 120.405 121.234 -0.829 RESID 21 (L): HA 4.285 4.285 4.302 -0.017 RESID 21 (L): H 9.127 9.127 8.678 0.449 RESID 22 (R): N 122.457 122.457 126.306 -3.849 RESID 22 (R): HA 4.448 4.448 4.356 0.092 RESID 22 (R): H 8.403 8.403 8.000 0.403 RESID 23 (P): HA 4.389 4.389 4.498 -0.109 RESID 24 (G): N 113.629 113.629 106.634 6.995 RESID 24 (G): H 8.752 8.752 8.375 0.377 RESID 25 (A): N 123.389 123.389 121.531 1.858 RESID 25 (A): HA 4.540 4.540 4.121 0.419 RESID 25 (A): H 7.857 7.857 7.408 0.449 RESID 26 (Q): N 117.396 117.396 119.865 -2.469 RESID 26 (Q): HA 4.113 4.113 4.103 0.010 RESID 26 (Q): H 8.745 8.745 8.588 0.157 RESID 27 (C): N 113.256 113.256 116.900 -3.644 RESID 27 (C): HA 4.555 4.555 5.010 -0.455 RESID 27 (C): H 7.721 7.721 7.838 -0.117 RESID 28 (G): N 104.864 104.864 110.292 -5.428 RESID 28 (G): H 9.086 9.086 8.796 0.290 RESID 29 (E): N 118.034 118.034 118.975 -0.941 RESID 29 (E): HA 4.782 4.782 4.504 0.278 RESID 29 (E): H 7.762 7.762 7.911 -0.149 RESID 30 (G): N 108.470 108.470 109.037 -0.567 RESID 30 (G): H 8.315 8.315 8.258 0.057 RESID 31 (L): N 120.903 120.903 120.735 0.168 RESID 31 (L): HA 4.354 4.354 4.236 0.118 RESID 31 (L): H 8.895 8.895 8.532 0.363 RESID 32 (C): N 114.873 114.873 117.742 -2.869 RESID 32 (C): HA 5.108 5.108 4.558 0.550 RESID 32 (C): H 8.376 8.376 7.738 0.638 RESID 33 (C): N 121.151 121.151 121.773 -0.622 RESID 33 (C): HA 5.291 5.291 5.316 -0.025 RESID 33 (C): H 7.291 7.291 8.651 -1.360 RESID 34 (E): N 128.487 128.487 123.955 4.532 RESID 34 (E): HA 4.682 4.682 4.592 0.090 RESID 34 (E): H 9.652 9.652 8.343 1.309 RESID 35 (Q): N 125.441 125.441 123.491 1.950 RESID 35 (Q): HA 3.999 3.999 3.970 0.029 RESID 35 (Q): H 9.373 9.373 9.164 0.209 RESID 36 (C): N 105.424 105.424 112.929 -7.505 RESID 36 (C): HA 4.801 4.801 4.246 0.555 RESID 36 (C): H 8.410 8.410 8.632 -0.222 RESID 37 (K): N 120.965 120.965 118.553 2.412 RESID 37 (K): HA 4.703 4.703 4.672 0.031 RESID 37 (K): H 7.939 7.939 7.995 -0.056 RESID 38 (F): N 119.722 119.722 119.673 0.049 RESID 38 (F): HA 5.141 5.141 4.687 0.454 RESID 38 (F): H 8.192 8.192 8.685 -0.493 RESID 39 (S): N 121.524 121.524 122.237 -0.713 RESID 39 (S): HA 4.274 4.274 4.376 -0.102 RESID 39 (S): H 8.963 8.963 8.422 0.541 RESID 40 (R): N 121.711 121.711 119.452 2.259 RESID 40 (R): HA 4.101 4.101 4.442 -0.341 RESID 40 (R): H 8.485 8.485 8.236 0.249 RESID 41 (A): N 123.576 123.576 122.306 1.270 RESID 41 (A): HA 3.724 3.724 4.488 -0.764 RESID 41 (A): H 8.417 8.417 8.166 0.251 RESID 42 (G): N 110.397 110.397 108.850 1.547 RESID 42 (G): H 8.520 8.520 8.787 -0.267 RESID 43 (K): N 122.643 122.643 120.025 2.618 RESID 43 (K): HA 4.149 4.149 4.609 -0.460 RESID 43 (K): H 7.441 7.441 7.314 0.127 RESID 44 (I): N 128.798 128.798 128.404 0.394 RESID 44 (I): HA 4.122 4.122 4.175 -0.053 RESID 44 (I): H 8.793 8.793 8.751 0.042 RESID 45 (C): N 123.700 123.700 126.272 -2.572 RESID 45 (C): HA 5.172 5.172 4.624 0.548 RESID 45 (C): H 9.325 9.325 9.151 0.174 RESID 46 (R): N 123.265 123.265 118.940 4.325 RESID 46 (R): HA 4.442 4.442 4.558 -0.116 RESID 46 (R): H 7.475 7.475 7.476 -0.001 RESID 47 (I): N 127.244 127.244 117.450 9.794 RESID 47 (I): HA 4.254 4.254 4.377 -0.123 RESID 47 (I): H 8.417 8.417 8.291 0.126 RESID 48 (A): N 130.660 130.660 123.766 6.894 RESID 48 (A): HA 4.245 4.245 4.880 -0.635 RESID 48 (A): H 9.322 9.322 8.292 1.030 RESID 49 (R): N 120.778 120.778 126.578 -5.800 RESID 49 (R): HA 4.407 4.407 4.369 0.038 RESID 49 (R): H 8.042 8.042 9.186 -1.144 RESID 50 (G): N 109.278 109.278 113.545 -4.267 RESID 50 (G): H 7.380 7.380 7.957 -0.577 RESID 51 (D): N 121.835 121.835 118.974 2.861 RESID 51 (D): HA 4.601 4.601 4.576 0.025 RESID 51 (D): H 8.103 8.103 6.184 1.919 RESID 52 (W): N 119.659 119.659 118.615 1.044 RESID 52 (W): HA 4.773 4.773 4.909 -0.136 RESID 52 (W): H 7.803 7.803 6.782 1.021 RESID 53 (N): N 117.297 117.297 120.540 -3.243 RESID 53 (N): HA 4.773 4.773 4.457 0.316 RESID 53 (N): H 8.212 8.212 8.532 -0.320 RESID 54 (D): N 119.908 119.908 121.599 -1.691 RESID 54 (D): HA 4.819 4.819 4.609 0.210 RESID 54 (D): H 8.090 8.090 8.433 -0.343 RESID 55 (D): N 121.524 121.524 120.360 1.164 RESID 55 (D): HA 5.023 5.023 4.948 0.075 RESID 55 (D): H 8.520 8.520 8.320 0.200 RESID 56 (R): N 119.970 119.970 122.432 -2.462 RESID 56 (R): HA 5.291 5.291 4.835 0.456 RESID 56 (R): H 8.533 8.533 8.539 -0.006 RESID 57 (C): N 119.286 119.286 122.457 -3.171 RESID 57 (C): HA 4.856 4.856 4.344 0.512 RESID 57 (C): H 9.222 9.222 9.048 0.174 RESID 58 (T): N 113.194 113.194 114.687 -1.493 RESID 58 (T): HA 4.442 4.442 4.343 0.099 RESID 58 (T): H 10.048 10.048 9.005 1.043 RESID 59 (G): N 111.765 111.765 110.048 1.717 RESID 59 (G): H 8.458 8.458 8.124 0.334 RESID 60 (Q): N 114.377 114.377 120.518 -6.141 RESID 60 (Q): HA 4.298 4.298 4.683 -0.385 RESID 60 (Q): H 7.857 7.857 8.055 -0.198 RESID 61 (S): N 110.770 110.770 113.568 -2.798 RESID 61 (S): HA 3.880 3.880 4.410 -0.530 RESID 61 (S): H 6.540 6.540 7.719 -1.179 RESID 62 (A): N 125.565 125.565 128.378 -2.813 RESID 62 (A): HA 4.435 4.435 3.871 0.564 RESID 62 (A): H 8.936 8.936 7.526 1.410 RESID 63 (D): N 117.546 117.546 118.834 -1.288 RESID 63 (D): HA 4.895 4.895 4.654 0.241 RESID 63 (D): H 8.117 8.117 7.968 0.149 RESID 64 (C): N 121.338 121.338 125.320 -3.982 RESID 64 (C): HA 5.441 5.441 4.341 1.100 RESID 64 (C): H 8.868 8.868 8.240 0.628 RESID 65 (P): HA 4.361 4.361 4.483 -0.122 RESID 66 (R): N 119.722 119.722 117.615 2.107 RESID 66 (R): HA 4.532 4.532 4.556 -0.024 RESID 66 (R): H 8.192 8.192 8.298 -0.106 RESID 67 (N): N 122.270 122.270 120.732 1.538 RESID 67 (N): HA 4.656 4.656 4.830 -0.174 RESID 67 (N): H 8.656 8.656 9.059 -0.403 RESID 68 (G): N 110.024 110.024 108.519 1.505 RESID 68 (G): H 8.758 8.758 7.848 0.910 RESID 69 (L): N 120.841 120.841 117.432 3.409 RESID 69 (L): HA 4.207 4.207 4.511 -0.304 RESID 69 (L): H 7.632 7.632 7.398 0.234 RESID 70 (Y): N 119.224 119.224 121.950 -2.726 RESID 70 (Y): HA 4.608 4.608 4.320 0.288 RESID 70 (Y): H 7.871 7.871 8.405 -0.534 N HA C CA CB H RESID 3 (E): 4.413 -0.062 ----- ----- ----- 0.090 RESID 4 (C): -0.460 0.218 ----- ----- ----- -0.259 RESID 5 (D): -4.299 0.196 ----- ----- ----- -0.174 RESID 6 (C): -0.737 0.182 ----- ----- ----- -0.886 RESID 7 (S): 4.364 -0.221 ----- ----- ----- 0.515 RESID 8 (S): -2.030 0.247 ----- ----- ----- 0.194 RESID 9 (P): ----- 0.145 ----- ----- ----- ----- RESID 10 (E): 0.550 0.007 ----- ----- ----- -0.231 RESID 11 (N): -0.285 0.109 ----- ----- ----- -0.268 RESID 12 (P): ----- 0.288 ----- ----- ----- ----- RESID 13 (C): 1.010 0.454 ----- ----- ----- 0.414 RESID 14 (C): -3.939 0.219 ----- ----- ----- -0.306 RESID 15 (D): -4.411 0.117 ----- ----- ----- -0.603 RESID 16 (A): 2.074 0.056 ----- ----- ----- 0.423 RESID 17 (A): -4.582 0.228 ----- ----- ----- 0.005 RESID 18 (T): -3.201 -0.094 ----- ----- ----- -0.321 RESID 19 (C): 2.437 0.469 ----- ----- ----- 0.749 RESID 20 (K): 0.594 0.269 ----- ----- ----- 0.671 RESID 21 (L): -0.829 -0.017 ----- ----- ----- 0.449 RESID 22 (R): -3.849 0.092 ----- ----- ----- 0.403 RESID 23 (P): ----- -0.109 ----- ----- ----- ----- RESID 24 (G): 6.995 ----- ----- ----- ----- 0.377 RESID 25 (A): 1.858 0.419 ----- ----- ----- 0.449 RESID 26 (Q): -2.469 0.010 ----- ----- ----- 0.157 RESID 27 (C): -3.644 -0.455 ----- ----- ----- -0.117 RESID 28 (G): -5.428 ----- ----- ----- ----- 0.290 RESID 29 (E): -0.941 0.278 ----- ----- ----- -0.149 RESID 30 (G): -0.567 ----- ----- ----- ----- 0.057 RESID 31 (L): 0.168 0.118 ----- ----- ----- 0.363 RESID 32 (C): -2.869 0.550 ----- ----- ----- 0.638 RESID 33 (C): -0.622 -0.025 ----- ----- ----- -1.360 RESID 34 (E): 4.532 0.090 ----- ----- ----- 1.309 RESID 35 (Q): 1.950 0.029 ----- ----- ----- 0.209 RESID 36 (C): -7.505 0.555 ----- ----- ----- -0.222 RESID 37 (K): 2.412 0.031 ----- ----- ----- -0.056 RESID 38 (F): 0.049 0.454 ----- ----- ----- -0.493 RESID 39 (S): -0.713 -0.102 ----- ----- ----- 0.541 RESID 40 (R): 2.259 -0.341 ----- ----- ----- 0.249 RESID 41 (A): 1.270 -0.764 ----- ----- ----- 0.251 RESID 42 (G): 1.547 ----- ----- ----- ----- -0.267 RESID 43 (K): 2.618 -0.460 ----- ----- ----- 0.127 RESID 44 (I): 0.394 -0.053 ----- ----- ----- 0.042 RESID 45 (C): -2.572 0.548 ----- ----- ----- 0.174 RESID 46 (R): 4.325 -0.116 ----- ----- ----- -0.001 RESID 47 (I): 9.794 -0.123 ----- ----- ----- 0.126 RESID 48 (A): 6.894 -0.635 ----- ----- ----- 1.030 RESID 49 (R): -5.800 0.038 ----- ----- ----- -1.144 RESID 50 (G): -4.267 ----- ----- ----- ----- -0.577 RESID 51 (D): 2.861 0.025 ----- ----- ----- 1.919 RESID 52 (W): 1.044 -0.136 ----- ----- ----- 1.021 RESID 53 (N): -3.243 0.316 ----- ----- ----- -0.320 RESID 54 (D): -1.691 0.210 ----- ----- ----- -0.343 RESID 55 (D): 1.164 0.075 ----- ----- ----- 0.200 RESID 56 (R): -2.462 0.456 ----- ----- ----- -0.006 RESID 57 (C): -3.171 0.512 ----- ----- ----- 0.174 RESID 58 (T): -1.493 0.099 ----- ----- ----- 1.043 RESID 59 (G): 1.717 ----- ----- ----- ----- 0.334 RESID 60 (Q): -6.141 -0.385 ----- ----- ----- -0.198 RESID 61 (S): -2.798 -0.530 ----- ----- ----- -1.179 RESID 62 (A): -2.813 0.564 ----- ----- ----- 1.410 RESID 63 (D): -1.288 0.241 ----- ----- ----- 0.149 RESID 64 (C): -3.982 1.100 ----- ----- ----- 0.628 RESID 65 (P): ----- -0.122 ----- ----- ----- ----- RESID 66 (R): 2.107 -0.024 ----- ----- ----- -0.106 RESID 67 (N): 1.538 -0.174 ----- ----- ----- -0.403 RESID 68 (G): 1.505 ----- ----- ----- ----- 0.910 RESID 69 (L): 3.409 -0.304 ----- ----- ----- 0.234 RESID 70 (Y): -2.726 0.288 ----- ----- ----- -0.534 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 65 Average Difference: 0.309 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 75 Average Difference: -0.118 +/- 0.363 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: 0.597 ppm Count: 65 Average Difference: -0.119 +/- 0.590 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.275 0.876 RESID 2 (K): H 8.253 8.253 8.376 -0.123 RESID 3 (E): N 121.214 121.214 119.419 1.795 RESID 3 (E): HA 4.322 4.322 4.462 -0.140 RESID 3 (E): H 8.581 8.581 8.082 0.499 RESID 4 (C): N 119.597 119.597 118.495 1.102 RESID 4 (C): HA 4.975 4.975 5.023 -0.048 RESID 4 (C): H 8.028 8.028 8.213 -0.185 RESID 5 (D): N 119.597 119.597 126.126 -6.529 RESID 5 (D): HA 4.817 4.817 4.784 0.033 RESID 5 (D): H 8.690 8.690 8.858 -0.168 RESID 6 (C): N 112.573 112.573 112.984 -0.411 RESID 6 (C): HA 4.931 4.931 4.913 0.018 RESID 6 (C): H 6.888 6.888 7.289 -0.401 RESID 7 (S): N 119.349 119.349 115.330 4.019 RESID 7 (S): HA 4.226 4.226 4.447 -0.221 RESID 7 (S): H 9.584 9.584 8.426 1.158 RESID 8 (S): N 115.557 115.557 119.375 -3.818 RESID 8 (S): HA 5.137 5.137 4.722 0.415 RESID 8 (S): H 7.776 7.776 7.884 -0.108 RESID 9 (P): HA 4.559 4.559 4.406 0.153 RESID 10 (E): N 116.738 116.738 117.339 -0.601 RESID 10 (E): HA 4.294 4.294 4.371 -0.077 RESID 10 (E): H 8.165 8.165 8.096 0.069 RESID 11 (N): N 120.592 120.592 120.358 0.234 RESID 11 (N): HA 4.794 4.794 4.778 0.016 RESID 11 (N): H 7.175 7.175 7.472 -0.297 RESID 12 (P): HA 4.704 4.704 4.475 0.229 RESID 13 (C): N 117.795 117.795 116.710 1.085 RESID 13 (C): HA 4.648 4.648 4.289 0.359 RESID 13 (C): H 8.847 8.847 8.152 0.695 RESID 14 (C): N 112.262 112.262 116.474 -4.212 RESID 14 (C): HA 5.056 5.056 5.005 0.051 RESID 14 (C): H 7.448 7.448 7.626 -0.178 RESID 15 (D): N 121.027 121.027 125.628 -4.601 RESID 15 (D): HA 4.570 4.570 4.429 0.141 RESID 15 (D): H 8.130 8.130 8.817 -0.687 RESID 16 (A): N 130.920 130.920 129.134 1.786 RESID 16 (A): HA 4.148 4.148 4.185 -0.037 RESID 16 (A): H 8.915 8.915 8.628 0.287 RESID 17 (A): N 117.732 117.732 122.298 -4.566 RESID 17 (A): HA 4.361 4.361 4.040 0.321 RESID 17 (A): H 8.588 8.588 8.481 0.107 RESID 18 (T): N 105.299 105.299 106.576 -1.277 RESID 18 (T): HA 4.445 4.445 4.296 0.149 RESID 18 (T): H 7.660 7.660 7.695 -0.035 RESID 19 (C): N 119.038 119.038 121.346 -2.308 RESID 19 (C): HA 4.642 4.642 4.138 0.504 RESID 19 (C): H 8.520 8.520 8.204 0.316 RESID 20 (K): N 118.354 118.354 117.559 0.795 RESID 20 (K): HA 4.945 4.945 4.628 0.317 RESID 20 (K): H 7.878 7.878 7.335 0.543 RESID 21 (L): N 120.405 120.405 121.387 -0.982 RESID 21 (L): HA 4.285 4.285 4.448 -0.163 RESID 21 (L): H 9.127 9.127 8.580 0.547 RESID 22 (R): N 122.457 122.457 126.128 -3.671 RESID 22 (R): HA 4.448 4.448 4.293 0.155 RESID 22 (R): H 8.403 8.403 7.973 0.430 RESID 23 (P): HA 4.389 4.389 4.503 -0.114 RESID 24 (G): N 113.629 113.629 106.467 7.162 RESID 24 (G): H 8.752 8.752 8.424 0.328 RESID 25 (A): N 123.389 123.389 121.460 1.929 RESID 25 (A): HA 4.540 4.540 4.374 0.166 RESID 25 (A): H 7.857 7.857 7.083 0.774 RESID 26 (Q): N 117.396 117.396 120.539 -3.143 RESID 26 (Q): HA 4.113 4.113 4.097 0.016 RESID 26 (Q): H 8.745 8.745 8.659 0.086 RESID 27 (C): N 113.256 113.256 115.463 -2.207 RESID 27 (C): HA 4.555 4.555 4.870 -0.315 RESID 27 (C): H 7.721 7.721 7.913 -0.192 RESID 28 (G): N 104.864 104.864 108.188 -3.324 RESID 28 (G): H 9.086 9.086 8.919 0.167 RESID 29 (E): N 118.034 118.034 118.891 -0.857 RESID 29 (E): HA 4.782 4.782 4.527 0.255 RESID 29 (E): H 7.762 7.762 7.616 0.146 RESID 30 (G): N 108.470 108.470 109.524 -1.054 RESID 30 (G): H 8.315 8.315 7.908 0.407 RESID 31 (L): N 120.903 120.903 121.932 -1.029 RESID 31 (L): HA 4.354 4.354 4.268 0.086 RESID 31 (L): H 8.895 8.895 8.534 0.361 RESID 32 (C): N 114.873 114.873 120.012 -5.139 RESID 32 (C): HA 5.108 5.108 4.497 0.611 RESID 32 (C): H 8.376 8.376 8.139 0.237 RESID 33 (C): N 121.151 121.151 122.902 -1.751 RESID 33 (C): HA 5.291 5.291 5.453 -0.162 RESID 33 (C): H 7.291 7.291 7.544 -0.253 RESID 34 (E): N 128.487 128.487 125.468 3.019 RESID 34 (E): HA 4.682 4.682 4.535 0.147 RESID 34 (E): H 9.652 9.652 8.460 1.192 RESID 35 (Q): N 125.441 125.441 120.906 4.535 RESID 35 (Q): HA 3.999 3.999 3.955 0.044 RESID 35 (Q): H 9.373 9.373 9.218 0.155 RESID 36 (C): N 105.424 105.424 112.239 -6.815 RESID 36 (C): HA 4.801 4.801 4.170 0.631 RESID 36 (C): H 8.410 8.410 8.425 -0.015 RESID 37 (K): N 120.965 120.965 118.352 2.613 RESID 37 (K): HA 4.703 4.703 4.736 -0.033 RESID 37 (K): H 7.939 7.939 7.625 0.314 RESID 38 (F): N 119.722 119.722 121.095 -1.373 RESID 38 (F): HA 5.141 5.141 5.085 0.056 RESID 38 (F): H 8.192 8.192 8.658 -0.466 RESID 39 (S): N 121.524 121.524 121.289 0.235 RESID 39 (S): HA 4.274 4.274 4.341 -0.067 RESID 39 (S): H 8.963 8.963 9.175 -0.212 RESID 40 (R): N 121.711 121.711 119.217 2.494 RESID 40 (R): HA 4.101 4.101 4.379 -0.278 RESID 40 (R): H 8.485 8.485 8.360 0.125 RESID 41 (A): N 123.576 123.576 121.794 1.782 RESID 41 (A): HA 3.724 3.724 4.240 -0.516 RESID 41 (A): H 8.417 8.417 8.182 0.235 RESID 42 (G): N 110.397 110.397 107.960 2.437 RESID 42 (G): H 8.520 8.520 8.902 -0.382 RESID 43 (K): N 122.643 122.643 120.431 2.212 RESID 43 (K): HA 4.149 4.149 4.508 -0.359 RESID 43 (K): H 7.441 7.441 7.364 0.077 RESID 44 (I): N 128.798 128.798 128.808 -0.010 RESID 44 (I): HA 4.122 4.122 4.037 0.085 RESID 44 (I): H 8.793 8.793 8.760 0.033 RESID 45 (C): N 123.700 123.700 127.622 -3.922 RESID 45 (C): HA 5.172 5.172 4.571 0.601 RESID 45 (C): H 9.325 9.325 9.273 0.052 RESID 46 (R): N 123.265 123.265 118.854 4.411 RESID 46 (R): HA 4.442 4.442 4.619 -0.177 RESID 46 (R): H 7.475 7.475 7.474 0.001 RESID 47 (I): N 127.244 127.244 123.046 4.198 RESID 47 (I): HA 4.254 4.254 3.827 0.427 RESID 47 (I): H 8.417 8.417 8.446 -0.029 RESID 48 (A): N 130.660 130.660 131.067 -0.407 RESID 48 (A): HA 4.245 4.245 4.528 -0.283 RESID 48 (A): H 9.322 9.322 9.128 0.194 RESID 49 (R): N 120.778 120.778 125.672 -4.894 RESID 49 (R): HA 4.407 4.407 4.245 0.162 RESID 49 (R): H 8.042 8.042 9.156 -1.114 RESID 50 (G): N 109.278 109.278 110.666 -1.388 RESID 50 (G): H 7.380 7.380 8.228 -0.848 RESID 51 (D): N 121.835 121.835 120.036 1.799 RESID 51 (D): HA 4.601 4.601 4.468 0.133 RESID 51 (D): H 8.103 8.103 7.138 0.965 RESID 52 (W): N 119.659 119.659 118.821 0.838 RESID 52 (W): HA 4.773 4.773 4.427 0.346 RESID 52 (W): H 7.803 7.803 6.971 0.832 RESID 53 (N): N 117.297 117.297 120.172 -2.875 RESID 53 (N): HA 4.773 4.773 4.418 0.355 RESID 53 (N): H 8.212 8.212 8.533 -0.321 RESID 54 (D): N 119.908 119.908 119.781 0.127 RESID 54 (D): HA 4.819 4.819 4.823 -0.004 RESID 54 (D): H 8.090 8.090 8.421 -0.331 RESID 55 (D): N 121.524 121.524 120.921 0.603 RESID 55 (D): HA 5.023 5.023 5.123 -0.100 RESID 55 (D): H 8.520 8.520 8.101 0.419 RESID 56 (R): N 119.970 119.970 122.750 -2.780 RESID 56 (R): HA 5.291 5.291 4.894 0.397 RESID 56 (R): H 8.533 8.533 8.585 -0.052 RESID 57 (C): N 119.286 119.286 124.182 -4.896 RESID 57 (C): HA 4.856 4.856 4.267 0.589 RESID 57 (C): H 9.222 9.222 8.774 0.448 RESID 58 (T): N 113.194 113.194 120.556 -7.362 RESID 58 (T): HA 4.442 4.442 4.171 0.271 RESID 58 (T): H 10.048 10.048 8.980 1.068 RESID 59 (G): N 111.765 111.765 108.893 2.872 RESID 59 (G): H 8.458 8.458 7.561 0.897 RESID 60 (Q): N 114.377 114.377 117.541 -3.164 RESID 60 (Q): HA 4.298 4.298 4.674 -0.376 RESID 60 (Q): H 7.857 7.857 8.080 -0.223 RESID 61 (S): N 110.770 110.770 116.056 -5.286 RESID 61 (S): HA 3.880 3.880 4.337 -0.457 RESID 61 (S): H 6.540 6.540 7.785 -1.245 RESID 62 (A): N 125.565 125.565 129.158 -3.593 RESID 62 (A): HA 4.435 4.435 3.640 0.795 RESID 62 (A): H 8.936 8.936 7.688 1.248 RESID 63 (D): N 117.546 117.546 118.567 -1.021 RESID 63 (D): HA 4.895 4.895 4.681 0.214 RESID 63 (D): H 8.117 8.117 8.077 0.040 RESID 64 (C): N 121.338 121.338 124.388 -3.050 RESID 64 (C): HA 5.441 5.441 4.305 1.136 RESID 64 (C): H 8.868 8.868 8.146 0.722 RESID 65 (P): HA 4.361 4.361 4.534 -0.173 RESID 66 (R): N 119.722 119.722 121.752 -2.030 RESID 66 (R): HA 4.532 4.532 4.544 -0.012 RESID 66 (R): H 8.192 8.192 8.442 -0.250 RESID 67 (N): N 122.270 122.270 123.102 -0.832 RESID 67 (N): HA 4.656 4.656 4.784 -0.128 RESID 67 (N): H 8.656 8.656 8.287 0.369 RESID 68 (G): N 110.024 110.024 106.722 3.302 RESID 68 (G): H 8.758 8.758 7.466 1.292 RESID 69 (L): N 120.841 120.841 121.334 -0.493 RESID 69 (L): HA 4.207 4.207 4.087 0.120 RESID 69 (L): H 7.632 7.632 8.000 -0.368 RESID 70 (Y): N 119.224 119.224 119.822 -0.598 RESID 70 (Y): HA 4.608 4.608 4.519 0.089 RESID 70 (Y): H 7.871 7.871 7.256 0.615 N HA C CA CB H RESID 3 (E): 1.795 -0.140 ----- ----- ----- 0.499 RESID 4 (C): 1.102 -0.048 ----- ----- ----- -0.185 RESID 5 (D): -6.529 0.033 ----- ----- ----- -0.168 RESID 6 (C): -0.411 0.018 ----- ----- ----- -0.401 RESID 7 (S): 4.019 -0.221 ----- ----- ----- 1.158 RESID 8 (S): -3.818 0.415 ----- ----- ----- -0.108 RESID 9 (P): ----- 0.153 ----- ----- ----- ----- RESID 10 (E): -0.601 -0.077 ----- ----- ----- 0.069 RESID 11 (N): 0.234 0.016 ----- ----- ----- -0.297 RESID 12 (P): ----- 0.229 ----- ----- ----- ----- RESID 13 (C): 1.085 0.359 ----- ----- ----- 0.695 RESID 14 (C): -4.212 0.051 ----- ----- ----- -0.178 RESID 15 (D): -4.601 0.141 ----- ----- ----- -0.687 RESID 16 (A): 1.786 -0.037 ----- ----- ----- 0.287 RESID 17 (A): -4.566 0.321 ----- ----- ----- 0.107 RESID 18 (T): -1.277 0.149 ----- ----- ----- -0.035 RESID 19 (C): -2.308 0.504 ----- ----- ----- 0.316 RESID 20 (K): 0.795 0.317 ----- ----- ----- 0.543 RESID 21 (L): -0.982 -0.163 ----- ----- ----- 0.547 RESID 22 (R): -3.671 0.155 ----- ----- ----- 0.430 RESID 23 (P): ----- -0.114 ----- ----- ----- ----- RESID 24 (G): 7.162 ----- ----- ----- ----- 0.328 RESID 25 (A): 1.929 0.166 ----- ----- ----- 0.774 RESID 26 (Q): -3.143 0.016 ----- ----- ----- 0.086 RESID 27 (C): -2.207 -0.315 ----- ----- ----- -0.192 RESID 28 (G): -3.324 ----- ----- ----- ----- 0.167 RESID 29 (E): -0.857 0.255 ----- ----- ----- 0.146 RESID 30 (G): -1.054 ----- ----- ----- ----- 0.407 RESID 31 (L): -1.029 0.086 ----- ----- ----- 0.361 RESID 32 (C): -5.139 0.611 ----- ----- ----- 0.237 RESID 33 (C): -1.751 -0.162 ----- ----- ----- -0.253 RESID 34 (E): 3.019 0.147 ----- ----- ----- 1.192 RESID 35 (Q): 4.535 0.044 ----- ----- ----- 0.155 RESID 36 (C): -6.815 0.631 ----- ----- ----- -0.015 RESID 37 (K): 2.613 -0.033 ----- ----- ----- 0.314 RESID 38 (F): -1.373 0.056 ----- ----- ----- -0.466 RESID 39 (S): 0.235 -0.067 ----- ----- ----- -0.212 RESID 40 (R): 2.494 -0.278 ----- ----- ----- 0.125 RESID 41 (A): 1.782 -0.516 ----- ----- ----- 0.235 RESID 42 (G): 2.437 ----- ----- ----- ----- -0.382 RESID 43 (K): 2.212 -0.359 ----- ----- ----- 0.077 RESID 44 (I): -0.010 0.085 ----- ----- ----- 0.033 RESID 45 (C): -3.922 0.601 ----- ----- ----- 0.052 RESID 46 (R): 4.411 -0.177 ----- ----- ----- 0.001 RESID 47 (I): 4.198 0.427 ----- ----- ----- -0.029 RESID 48 (A): -0.407 -0.283 ----- ----- ----- 0.194 RESID 49 (R): -4.894 0.162 ----- ----- ----- -1.114 RESID 50 (G): -1.388 ----- ----- ----- ----- -0.848 RESID 51 (D): 1.799 0.133 ----- ----- ----- 0.965 RESID 52 (W): 0.838 0.346 ----- ----- ----- 0.832 RESID 53 (N): -2.875 0.355 ----- ----- ----- -0.321 RESID 54 (D): 0.127 -0.004 ----- ----- ----- -0.331 RESID 55 (D): 0.603 -0.100 ----- ----- ----- 0.419 RESID 56 (R): -2.780 0.397 ----- ----- ----- -0.052 RESID 57 (C): -4.896 0.589 ----- ----- ----- 0.448 RESID 58 (T): -7.362 0.271 ----- ----- ----- 1.068 RESID 59 (G): 2.872 ----- ----- ----- ----- 0.897 RESID 60 (Q): -3.164 -0.376 ----- ----- ----- -0.223 RESID 61 (S): -5.286 -0.457 ----- ----- ----- -1.245 RESID 62 (A): -3.593 0.795 ----- ----- ----- 1.248 RESID 63 (D): -1.021 0.214 ----- ----- ----- 0.040 RESID 64 (C): -3.050 1.136 ----- ----- ----- 0.722 RESID 65 (P): ----- -0.173 ----- ----- ----- ----- RESID 66 (R): -2.030 -0.012 ----- ----- ----- -0.250 RESID 67 (N): -0.832 -0.128 ----- ----- ----- 0.369 RESID 68 (G): 3.302 ----- ----- ----- ----- 1.292 RESID 69 (L): -0.493 0.120 ----- ----- ----- -0.368 RESID 70 (Y): -0.598 0.089 ----- ----- ----- 0.615 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 65 Average Difference: 0.769 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 75 Average Difference: -0.116 +/- 0.359 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: 0.546 ppm Count: 65 Average Difference: -0.153 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.940 -1.789 RESID 2 (K): H 8.253 8.253 8.533 -0.280 RESID 3 (E): N 121.214 121.214 122.160 -0.946 RESID 3 (E): HA 4.322 4.322 4.444 -0.122 RESID 3 (E): H 8.581 8.581 8.376 0.205 RESID 4 (C): N 119.597 119.597 119.003 0.594 RESID 4 (C): HA 4.975 4.975 4.868 0.107 RESID 4 (C): H 8.028 8.028 8.178 -0.150 RESID 5 (D): N 119.597 119.597 124.327 -4.730 RESID 5 (D): HA 4.817 4.817 4.809 0.008 RESID 5 (D): H 8.690 8.690 8.933 -0.243 RESID 6 (C): N 112.573 112.573 116.173 -3.600 RESID 6 (C): HA 4.931 4.931 4.718 0.213 RESID 6 (C): H 6.888 6.888 7.494 -0.606 RESID 7 (S): N 119.349 119.349 120.103 -0.754 RESID 7 (S): HA 4.226 4.226 4.551 -0.325 RESID 7 (S): H 9.584 9.584 8.832 0.752 RESID 8 (S): N 115.557 115.557 117.882 -2.325 RESID 8 (S): HA 5.137 5.137 4.877 0.260 RESID 8 (S): H 7.776 7.776 7.470 0.306 RESID 9 (P): HA 4.559 4.559 4.387 0.172 RESID 10 (E): N 116.738 116.738 117.539 -0.801 RESID 10 (E): HA 4.294 4.294 4.147 0.147 RESID 10 (E): H 8.165 8.165 8.401 -0.236 RESID 11 (N): N 120.592 120.592 118.289 2.303 RESID 11 (N): HA 4.794 4.794 4.837 -0.043 RESID 11 (N): H 7.175 7.175 8.063 -0.888 RESID 12 (P): HA 4.704 4.704 4.452 0.252 RESID 13 (C): N 117.795 117.795 117.037 0.758 RESID 13 (C): HA 4.648 4.648 4.452 0.196 RESID 13 (C): H 8.847 8.847 8.007 0.840 RESID 14 (C): N 112.262 112.262 115.945 -3.683 RESID 14 (C): HA 5.056 5.056 5.124 -0.068 RESID 14 (C): H 7.448 7.448 7.431 0.017 RESID 15 (D): N 121.027 121.027 122.907 -1.880 RESID 15 (D): HA 4.570 4.570 4.729 -0.159 RESID 15 (D): H 8.130 8.130 8.895 -0.765 RESID 16 (A): N 130.920 130.920 128.787 2.133 RESID 16 (A): HA 4.148 4.148 4.054 0.094 RESID 16 (A): H 8.915 8.915 8.646 0.269 RESID 17 (A): N 117.732 117.732 121.640 -3.908 RESID 17 (A): HA 4.361 4.361 4.094 0.267 RESID 17 (A): H 8.588 8.588 8.164 0.424 RESID 18 (T): N 105.299 105.299 106.863 -1.564 RESID 18 (T): HA 4.445 4.445 4.417 0.028 RESID 18 (T): H 7.660 7.660 7.816 -0.156 RESID 19 (C): N 119.038 119.038 116.112 2.926 RESID 19 (C): HA 4.642 4.642 4.202 0.440 RESID 19 (C): H 8.520 8.520 7.536 0.984 RESID 20 (K): N 118.354 118.354 117.742 0.612 RESID 20 (K): HA 4.945 4.945 4.608 0.337 RESID 20 (K): H 7.878 7.878 7.275 0.603 RESID 21 (L): N 120.405 120.405 121.555 -1.150 RESID 21 (L): HA 4.285 4.285 4.660 -0.375 RESID 21 (L): H 9.127 9.127 8.683 0.444 RESID 22 (R): N 122.457 122.457 125.830 -3.373 RESID 22 (R): HA 4.448 4.448 4.302 0.146 RESID 22 (R): H 8.403 8.403 8.075 0.328 RESID 23 (P): HA 4.389 4.389 4.492 -0.103 RESID 24 (G): N 113.629 113.629 106.149 7.480 RESID 24 (G): H 8.752 8.752 8.390 0.362 RESID 25 (A): N 123.389 123.389 122.016 1.373 RESID 25 (A): HA 4.540 4.540 4.266 0.274 RESID 25 (A): H 7.857 7.857 7.374 0.483 RESID 26 (Q): N 117.396 117.396 119.330 -1.934 RESID 26 (Q): HA 4.113 4.113 4.180 -0.067 RESID 26 (Q): H 8.745 8.745 8.559 0.186 RESID 27 (C): N 113.256 113.256 118.207 -4.951 RESID 27 (C): HA 4.555 4.555 4.969 -0.414 RESID 27 (C): H 7.721 7.721 7.911 -0.190 RESID 28 (G): N 104.864 104.864 111.613 -6.749 RESID 28 (G): H 9.086 9.086 8.994 0.092 RESID 29 (E): N 118.034 118.034 119.059 -1.025 RESID 29 (E): HA 4.782 4.782 4.473 0.309 RESID 29 (E): H 7.762 7.762 7.628 0.134 RESID 30 (G): N 108.470 108.470 109.625 -1.155 RESID 30 (G): H 8.315 8.315 8.170 0.145 RESID 31 (L): N 120.903 120.903 120.681 0.222 RESID 31 (L): HA 4.354 4.354 4.462 -0.108 RESID 31 (L): H 8.895 8.895 8.065 0.830 RESID 32 (C): N 114.873 114.873 116.336 -1.463 RESID 32 (C): HA 5.108 5.108 4.367 0.741 RESID 32 (C): H 8.376 8.376 8.099 0.277 RESID 33 (C): N 121.151 121.151 121.617 -0.466 RESID 33 (C): HA 5.291 5.291 4.930 0.361 RESID 33 (C): H 7.291 7.291 8.120 -0.829 RESID 34 (E): N 128.487 128.487 125.228 3.259 RESID 34 (E): HA 4.682 4.682 4.446 0.236 RESID 34 (E): H 9.652 9.652 8.472 1.180 RESID 35 (Q): N 125.441 125.441 124.251 1.190 RESID 35 (Q): HA 3.999 3.999 4.007 -0.008 RESID 35 (Q): H 9.373 9.373 9.188 0.185 RESID 36 (C): N 105.424 105.424 113.359 -7.935 RESID 36 (C): HA 4.801 4.801 4.316 0.485 RESID 36 (C): H 8.410 8.410 8.427 -0.017 RESID 37 (K): N 120.965 120.965 118.467 2.498 RESID 37 (K): HA 4.703 4.703 4.769 -0.066 RESID 37 (K): H 7.939 7.939 7.683 0.256 RESID 38 (F): N 119.722 119.722 120.795 -1.073 RESID 38 (F): HA 5.141 5.141 4.497 0.644 RESID 38 (F): H 8.192 8.192 8.859 -0.667 RESID 39 (S): N 121.524 121.524 120.561 0.963 RESID 39 (S): HA 4.274 4.274 4.379 -0.105 RESID 39 (S): H 8.963 8.963 8.989 -0.026 RESID 40 (R): N 121.711 121.711 120.565 1.146 RESID 40 (R): HA 4.101 4.101 4.280 -0.179 RESID 40 (R): H 8.485 8.485 8.456 0.029 RESID 41 (A): N 123.576 123.576 120.999 2.577 RESID 41 (A): HA 3.724 3.724 4.597 -0.873 RESID 41 (A): H 8.417 8.417 8.051 0.366 RESID 42 (G): N 110.397 110.397 108.125 2.272 RESID 42 (G): H 8.520 8.520 8.550 -0.030 RESID 43 (K): N 122.643 122.643 120.473 2.170 RESID 43 (K): HA 4.149 4.149 4.489 -0.340 RESID 43 (K): H 7.441 7.441 7.312 0.129 RESID 44 (I): N 128.798 128.798 129.182 -0.384 RESID 44 (I): HA 4.122 4.122 4.239 -0.117 RESID 44 (I): H 8.793 8.793 8.780 0.013 RESID 45 (C): N 123.700 123.700 124.548 -0.848 RESID 45 (C): HA 5.172 5.172 4.501 0.671 RESID 45 (C): H 9.325 9.325 8.406 0.919 RESID 46 (R): N 123.265 123.265 118.410 4.855 RESID 46 (R): HA 4.442 4.442 4.554 -0.112 RESID 46 (R): H 7.475 7.475 7.359 0.116 RESID 47 (I): N 127.244 127.244 121.382 5.862 RESID 47 (I): HA 4.254 4.254 4.368 -0.114 RESID 47 (I): H 8.417 8.417 8.414 0.003 RESID 48 (A): N 130.660 130.660 131.593 -0.933 RESID 48 (A): HA 4.245 4.245 4.362 -0.117 RESID 48 (A): H 9.322 9.322 8.371 0.951 RESID 49 (R): N 120.778 120.778 126.089 -5.311 RESID 49 (R): HA 4.407 4.407 4.144 0.263 RESID 49 (R): H 8.042 8.042 9.042 -1.000 RESID 50 (G): N 109.278 109.278 114.400 -5.122 RESID 50 (G): H 7.380 7.380 8.215 -0.835 RESID 51 (D): N 121.835 121.835 119.169 2.666 RESID 51 (D): HA 4.601 4.601 4.405 0.196 RESID 51 (D): H 8.103 8.103 6.668 1.435 RESID 52 (W): N 119.659 119.659 120.870 -1.211 RESID 52 (W): HA 4.773 4.773 5.042 -0.269 RESID 52 (W): H 7.803 7.803 6.769 1.034 RESID 53 (N): N 117.297 117.297 120.296 -2.999 RESID 53 (N): HA 4.773 4.773 4.473 0.300 RESID 53 (N): H 8.212 8.212 8.464 -0.253 RESID 54 (D): N 119.908 119.908 122.842 -2.934 RESID 54 (D): HA 4.819 4.819 4.631 0.188 RESID 54 (D): H 8.090 8.090 8.455 -0.365 RESID 55 (D): N 121.524 121.524 119.896 1.628 RESID 55 (D): HA 5.023 5.023 4.638 0.385 RESID 55 (D): H 8.520 8.520 8.318 0.202 RESID 56 (R): N 119.970 119.970 121.329 -1.359 RESID 56 (R): HA 5.291 5.291 5.051 0.240 RESID 56 (R): H 8.533 8.533 8.514 0.019 RESID 57 (C): N 119.286 119.286 122.676 -3.390 RESID 57 (C): HA 4.856 4.856 4.386 0.470 RESID 57 (C): H 9.222 9.222 8.969 0.253 RESID 58 (T): N 113.194 113.194 116.536 -3.342 RESID 58 (T): HA 4.442 4.442 4.215 0.227 RESID 58 (T): H 10.048 10.048 9.001 1.047 RESID 59 (G): N 111.765 111.765 108.345 3.420 RESID 59 (G): H 8.458 8.458 8.394 0.064 RESID 60 (Q): N 114.377 114.377 119.544 -5.167 RESID 60 (Q): HA 4.298 4.298 4.861 -0.563 RESID 60 (Q): H 7.857 7.857 8.265 -0.408 RESID 61 (S): N 110.770 110.770 114.907 -4.137 RESID 61 (S): HA 3.880 3.880 4.634 -0.754 RESID 61 (S): H 6.540 6.540 7.906 -1.366 RESID 62 (A): N 125.565 125.565 128.264 -2.699 RESID 62 (A): HA 4.435 4.435 3.563 0.872 RESID 62 (A): H 8.936 8.936 8.106 0.830 RESID 63 (D): N 117.546 117.546 118.141 -0.595 RESID 63 (D): HA 4.895 4.895 4.644 0.251 RESID 63 (D): H 8.117 8.117 8.132 -0.015 RESID 64 (C): N 121.338 121.338 125.947 -4.609 RESID 64 (C): HA 5.441 5.441 4.549 0.892 RESID 64 (C): H 8.868 8.868 8.482 0.386 RESID 65 (P): HA 4.361 4.361 4.494 -0.133 RESID 66 (R): N 119.722 119.722 122.566 -2.844 RESID 66 (R): HA 4.532 4.532 4.275 0.257 RESID 66 (R): H 8.192 8.192 8.502 -0.310 RESID 67 (N): N 122.270 122.270 124.043 -1.773 RESID 67 (N): HA 4.656 4.656 4.808 -0.152 RESID 67 (N): H 8.656 8.656 8.331 0.325 RESID 68 (G): N 110.024 110.024 108.703 1.321 RESID 68 (G): H 8.758 8.758 7.706 1.052 RESID 69 (L): N 120.841 120.841 117.185 3.656 RESID 69 (L): HA 4.207 4.207 4.558 -0.351 RESID 69 (L): H 7.632 7.632 7.416 0.216 RESID 70 (Y): N 119.224 119.224 120.886 -1.662 RESID 70 (Y): HA 4.608 4.608 5.006 -0.398 RESID 70 (Y): H 7.871 7.871 8.611 -0.740 N HA C CA CB H RESID 3 (E): -0.946 -0.122 ----- ----- ----- 0.205 RESID 4 (C): 0.594 0.107 ----- ----- ----- -0.150 RESID 5 (D): -4.730 0.008 ----- ----- ----- -0.243 RESID 6 (C): -3.600 0.213 ----- ----- ----- -0.606 RESID 7 (S): -0.754 -0.325 ----- ----- ----- 0.752 RESID 8 (S): -2.325 0.260 ----- ----- ----- 0.306 RESID 9 (P): ----- 0.172 ----- ----- ----- ----- RESID 10 (E): -0.801 0.147 ----- ----- ----- -0.236 RESID 11 (N): 2.303 -0.043 ----- ----- ----- -0.888 RESID 12 (P): ----- 0.252 ----- ----- ----- ----- RESID 13 (C): 0.758 0.196 ----- ----- ----- 0.840 RESID 14 (C): -3.683 -0.068 ----- ----- ----- 0.017 RESID 15 (D): -1.880 -0.159 ----- ----- ----- -0.765 RESID 16 (A): 2.133 0.094 ----- ----- ----- 0.269 RESID 17 (A): -3.908 0.267 ----- ----- ----- 0.424 RESID 18 (T): -1.564 0.028 ----- ----- ----- -0.156 RESID 19 (C): 2.926 0.440 ----- ----- ----- 0.984 RESID 20 (K): 0.612 0.337 ----- ----- ----- 0.603 RESID 21 (L): -1.150 -0.375 ----- ----- ----- 0.444 RESID 22 (R): -3.373 0.146 ----- ----- ----- 0.328 RESID 23 (P): ----- -0.103 ----- ----- ----- ----- RESID 24 (G): 7.480 ----- ----- ----- ----- 0.362 RESID 25 (A): 1.373 0.274 ----- ----- ----- 0.483 RESID 26 (Q): -1.934 -0.067 ----- ----- ----- 0.186 RESID 27 (C): -4.951 -0.414 ----- ----- ----- -0.190 RESID 28 (G): -6.749 ----- ----- ----- ----- 0.092 RESID 29 (E): -1.025 0.309 ----- ----- ----- 0.134 RESID 30 (G): -1.155 ----- ----- ----- ----- 0.145 RESID 31 (L): 0.222 -0.108 ----- ----- ----- 0.830 RESID 32 (C): -1.463 0.741 ----- ----- ----- 0.277 RESID 33 (C): -0.466 0.361 ----- ----- ----- -0.829 RESID 34 (E): 3.259 0.236 ----- ----- ----- 1.180 RESID 35 (Q): 1.190 -0.008 ----- ----- ----- 0.185 RESID 36 (C): -7.935 0.485 ----- ----- ----- -0.017 RESID 37 (K): 2.498 -0.066 ----- ----- ----- 0.256 RESID 38 (F): -1.073 0.644 ----- ----- ----- -0.667 RESID 39 (S): 0.963 -0.105 ----- ----- ----- -0.026 RESID 40 (R): 1.146 -0.179 ----- ----- ----- 0.029 RESID 41 (A): 2.577 -0.873 ----- ----- ----- 0.366 RESID 42 (G): 2.272 ----- ----- ----- ----- -0.030 RESID 43 (K): 2.170 -0.340 ----- ----- ----- 0.129 RESID 44 (I): -0.384 -0.117 ----- ----- ----- 0.013 RESID 45 (C): -0.848 0.671 ----- ----- ----- 0.919 RESID 46 (R): 4.855 -0.112 ----- ----- ----- 0.116 RESID 47 (I): 5.862 -0.114 ----- ----- ----- 0.003 RESID 48 (A): -0.933 -0.117 ----- ----- ----- 0.951 RESID 49 (R): -5.311 0.263 ----- ----- ----- -1.000 RESID 50 (G): -5.122 ----- ----- ----- ----- -0.835 RESID 51 (D): 2.666 0.196 ----- ----- ----- 1.435 RESID 52 (W): -1.211 -0.269 ----- ----- ----- 1.034 RESID 53 (N): -2.999 0.300 ----- ----- ----- -0.253 RESID 54 (D): -2.934 0.188 ----- ----- ----- -0.365 RESID 55 (D): 1.628 0.385 ----- ----- ----- 0.202 RESID 56 (R): -1.359 0.240 ----- ----- ----- 0.019 RESID 57 (C): -3.390 0.470 ----- ----- ----- 0.253 RESID 58 (T): -3.342 0.227 ----- ----- ----- 1.047 RESID 59 (G): 3.420 ----- ----- ----- ----- 0.064 RESID 60 (Q): -5.167 -0.563 ----- ----- ----- -0.408 RESID 61 (S): -4.137 -0.754 ----- ----- ----- -1.366 RESID 62 (A): -2.699 0.872 ----- ----- ----- 0.830 RESID 63 (D): -0.595 0.251 ----- ----- ----- -0.015 RESID 64 (C): -4.609 0.892 ----- ----- ----- 0.386 RESID 65 (P): ----- -0.133 ----- ----- ----- ----- RESID 66 (R): -2.844 0.257 ----- ----- ----- -0.310 RESID 67 (N): -1.773 -0.152 ----- ----- ----- 0.325 RESID 68 (G): 1.321 ----- ----- ----- ----- 1.052 RESID 69 (L): 3.656 -0.351 ----- ----- ----- 0.216 RESID 70 (Y): -1.662 -0.398 ----- ----- ----- -0.740 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 65 Average Difference: 0.780 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 75 Average Difference: -0.104 +/- 0.367 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: 0.583 ppm Count: 65 Average Difference: -0.128 +/- 0.573 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.336 -0.185 RESID 2 (K): H 8.253 8.253 7.979 0.274 RESID 3 (E): N 121.214 121.214 118.888 2.326 RESID 3 (E): HA 4.322 4.322 4.333 -0.011 RESID 3 (E): H 8.581 8.581 8.596 -0.015 RESID 4 (C): N 119.597 119.597 118.351 1.246 RESID 4 (C): HA 4.975 4.975 4.689 0.286 RESID 4 (C): H 8.028 8.028 7.699 0.329 RESID 5 (D): N 119.597 119.597 124.813 -5.216 RESID 5 (D): HA 4.817 4.817 4.959 -0.142 RESID 5 (D): H 8.690 8.690 9.301 -0.611 RESID 6 (C): N 112.573 112.573 114.599 -2.026 RESID 6 (C): HA 4.931 4.931 4.905 0.026 RESID 6 (C): H 6.888 6.888 7.428 -0.540 RESID 7 (S): N 119.349 119.349 117.923 1.426 RESID 7 (S): HA 4.226 4.226 4.430 -0.204 RESID 7 (S): H 9.584 9.584 8.689 0.895 RESID 8 (S): N 115.557 115.557 116.619 -1.062 RESID 8 (S): HA 5.137 5.137 4.873 0.264 RESID 8 (S): H 7.776 7.776 7.775 0.001 RESID 9 (P): HA 4.559 4.559 4.490 0.069 RESID 10 (E): N 116.738 116.738 116.727 0.011 RESID 10 (E): HA 4.294 4.294 4.162 0.132 RESID 10 (E): H 8.165 8.165 8.270 -0.105 RESID 11 (N): N 120.592 120.592 120.056 0.536 RESID 11 (N): HA 4.794 4.794 4.785 0.009 RESID 11 (N): H 7.175 7.175 7.599 -0.424 RESID 12 (P): HA 4.704 4.704 4.398 0.306 RESID 13 (C): N 117.795 117.795 116.597 1.198 RESID 13 (C): HA 4.648 4.648 4.302 0.346 RESID 13 (C): H 8.847 8.847 8.139 0.708 RESID 14 (C): N 112.262 112.262 116.829 -4.567 RESID 14 (C): HA 5.056 5.056 5.010 0.046 RESID 14 (C): H 7.448 7.448 7.389 0.059 RESID 15 (D): N 121.027 121.027 124.571 -3.544 RESID 15 (D): HA 4.570 4.570 4.488 0.082 RESID 15 (D): H 8.130 8.130 8.513 -0.383 RESID 16 (A): N 130.920 130.920 130.830 0.090 RESID 16 (A): HA 4.148 4.148 4.042 0.106 RESID 16 (A): H 8.915 8.915 8.540 0.375 RESID 17 (A): N 117.732 117.732 122.372 -4.640 RESID 17 (A): HA 4.361 4.361 4.037 0.324 RESID 17 (A): H 8.588 8.588 8.185 0.403 RESID 18 (T): N 105.299 105.299 111.156 -5.857 RESID 18 (T): HA 4.445 4.445 4.343 0.102 RESID 18 (T): H 7.660 7.660 7.909 -0.249 RESID 19 (C): N 119.038 119.038 119.845 -0.807 RESID 19 (C): HA 4.642 4.642 4.134 0.508 RESID 19 (C): H 8.520 8.520 8.589 -0.069 RESID 20 (K): N 118.354 118.354 117.310 1.044 RESID 20 (K): HA 4.945 4.945 4.749 0.196 RESID 20 (K): H 7.878 7.878 7.545 0.333 RESID 21 (L): N 120.405 120.405 120.520 -0.115 RESID 21 (L): HA 4.285 4.285 4.375 -0.090 RESID 21 (L): H 9.127 9.127 8.596 0.531 RESID 22 (R): N 122.457 122.457 126.469 -4.012 RESID 22 (R): HA 4.448 4.448 4.474 -0.026 RESID 22 (R): H 8.403 8.403 8.254 0.149 RESID 23 (P): HA 4.389 4.389 4.581 -0.192 RESID 24 (G): N 113.629 113.629 105.890 7.739 RESID 24 (G): H 8.752 8.752 8.285 0.467 RESID 25 (A): N 123.389 123.389 120.990 2.399 RESID 25 (A): HA 4.540 4.540 4.030 0.510 RESID 25 (A): H 7.857 7.857 7.354 0.503 RESID 26 (Q): N 117.396 117.396 116.659 0.737 RESID 26 (Q): HA 4.113 4.113 4.384 -0.271 RESID 26 (Q): H 8.745 8.745 8.199 0.546 RESID 27 (C): N 113.256 113.256 112.678 0.578 RESID 27 (C): HA 4.555 4.555 5.108 -0.553 RESID 27 (C): H 7.721 7.721 7.886 -0.165 RESID 28 (G): N 104.864 104.864 109.005 -4.141 RESID 28 (G): H 9.086 9.086 8.938 0.148 RESID 29 (E): N 118.034 118.034 118.185 -0.151 RESID 29 (E): HA 4.782 4.782 4.599 0.183 RESID 29 (E): H 7.762 7.762 7.792 -0.030 RESID 30 (G): N 108.470 108.470 108.076 0.394 RESID 30 (G): H 8.315 8.315 8.118 0.197 RESID 31 (L): N 120.903 120.903 121.246 -0.343 RESID 31 (L): HA 4.354 4.354 4.694 -0.340 RESID 31 (L): H 8.895 8.895 8.223 0.672 RESID 32 (C): N 114.873 114.873 113.351 1.522 RESID 32 (C): HA 5.108 5.108 4.865 0.243 RESID 32 (C): H 8.376 8.376 7.521 0.855 RESID 33 (C): N 121.151 121.151 122.213 -1.062 RESID 33 (C): HA 5.291 5.291 4.941 0.350 RESID 33 (C): H 7.291 7.291 8.073 -0.782 RESID 34 (E): N 128.487 128.487 127.402 1.085 RESID 34 (E): HA 4.682 4.682 4.613 0.069 RESID 34 (E): H 9.652 9.652 8.900 0.752 RESID 35 (Q): N 125.441 125.441 121.580 3.861 RESID 35 (Q): HA 3.999 3.999 3.944 0.055 RESID 35 (Q): H 9.373 9.373 8.961 0.412 RESID 36 (C): N 105.424 105.424 110.013 -4.589 RESID 36 (C): HA 4.801 4.801 4.160 0.641 RESID 36 (C): H 8.410 8.410 8.576 -0.166 RESID 37 (K): N 120.965 120.965 120.324 0.641 RESID 37 (K): HA 4.703 4.703 4.448 0.255 RESID 37 (K): H 7.939 7.939 7.545 0.394 RESID 38 (F): N 119.722 119.722 122.184 -2.462 RESID 38 (F): HA 5.141 5.141 5.145 -0.004 RESID 38 (F): H 8.192 8.192 7.945 0.247 RESID 39 (S): N 121.524 121.524 118.480 3.044 RESID 39 (S): HA 4.274 4.274 4.487 -0.213 RESID 39 (S): H 8.963 8.963 9.084 -0.121 RESID 40 (R): N 121.711 121.711 117.992 3.719 RESID 40 (R): HA 4.101 4.101 4.502 -0.401 RESID 40 (R): H 8.485 8.485 8.182 0.303 RESID 41 (A): N 123.576 123.576 122.274 1.302 RESID 41 (A): HA 3.724 3.724 4.476 -0.752 RESID 41 (A): H 8.417 8.417 8.372 0.045 RESID 42 (G): N 110.397 110.397 107.345 3.052 RESID 42 (G): H 8.520 8.520 8.279 0.241 RESID 43 (K): N 122.643 122.643 120.262 2.381 RESID 43 (K): HA 4.149 4.149 4.604 -0.455 RESID 43 (K): H 7.441 7.441 7.287 0.154 RESID 44 (I): N 128.798 128.798 128.218 0.580 RESID 44 (I): HA 4.122 4.122 4.305 -0.183 RESID 44 (I): H 8.793 8.793 8.724 0.069 RESID 45 (C): N 123.700 123.700 126.345 -2.645 RESID 45 (C): HA 5.172 5.172 4.675 0.497 RESID 45 (C): H 9.325 9.325 9.096 0.229 RESID 46 (R): N 123.265 123.265 118.993 4.272 RESID 46 (R): HA 4.442 4.442 4.556 -0.114 RESID 46 (R): H 7.475 7.475 7.387 0.088 RESID 47 (I): N 127.244 127.244 121.668 5.576 RESID 47 (I): HA 4.254 4.254 4.257 -0.003 RESID 47 (I): H 8.417 8.417 8.338 0.079 RESID 48 (A): N 130.660 130.660 130.085 0.575 RESID 48 (A): HA 4.245 4.245 4.584 -0.339 RESID 48 (A): H 9.322 9.322 8.418 0.904 RESID 49 (R): N 120.778 120.778 124.010 -3.232 RESID 49 (R): HA 4.407 4.407 4.409 -0.002 RESID 49 (R): H 8.042 8.042 9.249 -1.207 RESID 50 (G): N 109.278 109.278 112.834 -3.556 RESID 50 (G): H 7.380 7.380 7.775 -0.395 RESID 51 (D): N 121.835 121.835 119.842 1.993 RESID 51 (D): HA 4.601 4.601 4.568 0.033 RESID 51 (D): H 8.103 8.103 7.051 1.052 RESID 52 (W): N 119.659 119.659 118.728 0.931 RESID 52 (W): HA 4.773 4.773 4.989 -0.216 RESID 52 (W): H 7.803 7.803 6.978 0.825 RESID 53 (N): N 117.297 117.297 120.379 -3.082 RESID 53 (N): HA 4.773 4.773 4.609 0.164 RESID 53 (N): H 8.212 8.212 8.518 -0.306 RESID 54 (D): N 119.908 119.908 122.193 -2.285 RESID 54 (D): HA 4.819 4.819 4.708 0.111 RESID 54 (D): H 8.090 8.090 8.393 -0.303 RESID 55 (D): N 121.524 121.524 121.361 0.163 RESID 55 (D): HA 5.023 5.023 4.883 0.140 RESID 55 (D): H 8.520 8.520 8.281 0.239 RESID 56 (R): N 119.970 119.970 125.329 -5.359 RESID 56 (R): HA 5.291 5.291 4.839 0.452 RESID 56 (R): H 8.533 8.533 8.423 0.110 RESID 57 (C): N 119.286 119.286 124.469 -5.183 RESID 57 (C): HA 4.856 4.856 4.436 0.420 RESID 57 (C): H 9.222 9.222 9.105 0.117 RESID 58 (T): N 113.194 113.194 114.990 -1.796 RESID 58 (T): HA 4.442 4.442 4.120 0.322 RESID 58 (T): H 10.048 10.048 8.891 1.157 RESID 59 (G): N 111.765 111.765 107.996 3.769 RESID 59 (G): H 8.458 8.458 8.215 0.243 RESID 60 (Q): N 114.377 114.377 114.750 -0.373 RESID 60 (Q): HA 4.298 4.298 2.384 1.914 RESID 60 (Q): H 7.857 7.857 8.112 -0.255 RESID 61 (S): N 110.770 110.770 115.600 -4.830 RESID 61 (S): HA 3.880 3.880 4.471 -0.591 RESID 61 (S): H 6.540 6.540 7.123 -0.583 RESID 62 (A): N 125.565 125.565 128.945 -3.380 RESID 62 (A): HA 4.435 4.435 4.020 0.415 RESID 62 (A): H 8.936 8.936 8.568 0.368 RESID 63 (D): N 117.546 117.546 118.426 -0.880 RESID 63 (D): HA 4.895 4.895 4.645 0.250 RESID 63 (D): H 8.117 8.117 7.827 0.290 RESID 64 (C): N 121.338 121.338 124.784 -3.446 RESID 64 (C): HA 5.441 5.441 4.279 1.162 RESID 64 (C): H 8.868 8.868 8.164 0.704 RESID 65 (P): HA 4.361 4.361 4.473 -0.112 RESID 66 (R): N 119.722 119.722 119.468 0.254 RESID 66 (R): HA 4.532 4.532 4.429 0.103 RESID 66 (R): H 8.192 8.192 8.328 -0.136 RESID 67 (N): N 122.270 122.270 125.664 -3.394 RESID 67 (N): HA 4.656 4.656 4.727 -0.071 RESID 67 (N): H 8.656 8.656 8.198 0.458 RESID 68 (G): N 110.024 110.024 106.823 3.201 RESID 68 (G): H 8.758 8.758 7.690 1.068 RESID 69 (L): N 120.841 120.841 115.806 5.035 RESID 69 (L): HA 4.207 4.207 4.350 -0.143 RESID 69 (L): H 7.632 7.632 7.128 0.504 RESID 70 (Y): N 119.224 119.224 119.893 -0.669 RESID 70 (Y): HA 4.608 4.608 4.710 -0.102 RESID 70 (Y): H 7.871 7.871 7.249 0.622 N HA C CA CB H RESID 3 (E): 2.326 -0.011 ----- ----- ----- -0.015 RESID 4 (C): 1.246 0.286 ----- ----- ----- 0.329 RESID 5 (D): -5.216 -0.142 ----- ----- ----- -0.611 RESID 6 (C): -2.026 0.026 ----- ----- ----- -0.540 RESID 7 (S): 1.426 -0.204 ----- ----- ----- 0.895 RESID 8 (S): -1.062 0.264 ----- ----- ----- 0.001 RESID 9 (P): ----- 0.069 ----- ----- ----- ----- RESID 10 (E): 0.011 0.132 ----- ----- ----- -0.105 RESID 11 (N): 0.536 0.009 ----- ----- ----- -0.424 RESID 12 (P): ----- 0.306 ----- ----- ----- ----- RESID 13 (C): 1.198 0.346 ----- ----- ----- 0.708 RESID 14 (C): -4.567 0.046 ----- ----- ----- 0.059 RESID 15 (D): -3.544 0.082 ----- ----- ----- -0.383 RESID 16 (A): 0.090 0.106 ----- ----- ----- 0.375 RESID 17 (A): -4.640 0.324 ----- ----- ----- 0.403 RESID 18 (T): -5.857 0.102 ----- ----- ----- -0.249 RESID 19 (C): -0.807 0.508 ----- ----- ----- -0.069 RESID 20 (K): 1.044 0.196 ----- ----- ----- 0.333 RESID 21 (L): -0.115 -0.090 ----- ----- ----- 0.531 RESID 22 (R): -4.012 -0.026 ----- ----- ----- 0.149 RESID 23 (P): ----- -0.192 ----- ----- ----- ----- RESID 24 (G): 7.739 ----- ----- ----- ----- 0.467 RESID 25 (A): 2.399 0.510 ----- ----- ----- 0.503 RESID 26 (Q): 0.737 -0.271 ----- ----- ----- 0.546 RESID 27 (C): 0.578 -0.553 ----- ----- ----- -0.165 RESID 28 (G): -4.141 ----- ----- ----- ----- 0.148 RESID 29 (E): -0.151 0.183 ----- ----- ----- -0.030 RESID 30 (G): 0.394 ----- ----- ----- ----- 0.197 RESID 31 (L): -0.343 -0.340 ----- ----- ----- 0.672 RESID 32 (C): 1.522 0.243 ----- ----- ----- 0.855 RESID 33 (C): -1.062 0.350 ----- ----- ----- -0.782 RESID 34 (E): 1.085 0.069 ----- ----- ----- 0.752 RESID 35 (Q): 3.861 0.055 ----- ----- ----- 0.412 RESID 36 (C): -4.589 0.641 ----- ----- ----- -0.166 RESID 37 (K): 0.641 0.255 ----- ----- ----- 0.394 RESID 38 (F): -2.462 -0.004 ----- ----- ----- 0.247 RESID 39 (S): 3.044 -0.213 ----- ----- ----- -0.121 RESID 40 (R): 3.719 -0.401 ----- ----- ----- 0.303 RESID 41 (A): 1.302 -0.752 ----- ----- ----- 0.045 RESID 42 (G): 3.052 ----- ----- ----- ----- 0.241 RESID 43 (K): 2.381 -0.455 ----- ----- ----- 0.154 RESID 44 (I): 0.580 -0.183 ----- ----- ----- 0.069 RESID 45 (C): -2.645 0.497 ----- ----- ----- 0.229 RESID 46 (R): 4.272 -0.114 ----- ----- ----- 0.088 RESID 47 (I): 5.576 -0.003 ----- ----- ----- 0.079 RESID 48 (A): 0.575 -0.339 ----- ----- ----- 0.904 RESID 49 (R): -3.232 -0.002 ----- ----- ----- -1.207 RESID 50 (G): -3.556 ----- ----- ----- ----- -0.395 RESID 51 (D): 1.993 0.033 ----- ----- ----- 1.052 RESID 52 (W): 0.931 -0.216 ----- ----- ----- 0.825 RESID 53 (N): -3.082 0.164 ----- ----- ----- -0.306 RESID 54 (D): -2.285 0.111 ----- ----- ----- -0.303 RESID 55 (D): 0.163 0.140 ----- ----- ----- 0.239 RESID 56 (R): -5.359 0.452 ----- ----- ----- 0.110 RESID 57 (C): -5.183 0.420 ----- ----- ----- 0.117 RESID 58 (T): -1.796 0.322 ----- ----- ----- 1.157 RESID 59 (G): 3.769 ----- ----- ----- ----- 0.243 RESID 60 (Q): -0.373 1.914 ----- ----- ----- -0.255 RESID 61 (S): -4.830 -0.591 ----- ----- ----- -0.583 RESID 62 (A): -3.380 0.415 ----- ----- ----- 0.368 RESID 63 (D): -0.880 0.250 ----- ----- ----- 0.290 RESID 64 (C): -3.446 1.162 ----- ----- ----- 0.704 RESID 65 (P): ----- -0.112 ----- ----- ----- ----- RESID 66 (R): 0.254 0.103 ----- ----- ----- -0.136 RESID 67 (N): -3.394 -0.071 ----- ----- ----- 0.458 RESID 68 (G): 3.201 ----- ----- ----- ----- 1.068 RESID 69 (L): 5.035 -0.143 ----- ----- ----- 0.504 RESID 70 (Y): -0.669 -0.102 ----- ----- ----- 0.622 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 65 Average Difference: 0.342 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 75 Average Difference: -0.126 +/- 0.408 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: 0.499 ppm Count: 65 Average Difference: -0.189 +/- 0.465 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.832 -1.681 RESID 2 (K): H 8.253 8.253 8.328 -0.075 RESID 3 (E): N 121.214 121.214 118.981 2.233 RESID 3 (E): HA 4.322 4.322 4.371 -0.049 RESID 3 (E): H 8.581 8.581 8.498 0.083 RESID 4 (C): N 119.597 119.597 120.061 -0.464 RESID 4 (C): HA 4.975 4.975 4.748 0.227 RESID 4 (C): H 8.028 8.028 7.965 0.063 RESID 5 (D): N 119.597 119.597 123.553 -3.956 RESID 5 (D): HA 4.817 4.817 4.562 0.255 RESID 5 (D): H 8.690 8.690 8.939 -0.249 RESID 6 (C): N 112.573 112.573 112.823 -0.250 RESID 6 (C): HA 4.931 4.931 4.958 -0.027 RESID 6 (C): H 6.888 6.888 7.837 -0.949 RESID 7 (S): N 119.349 119.349 113.871 5.478 RESID 7 (S): HA 4.226 4.226 4.504 -0.278 RESID 7 (S): H 9.584 9.584 8.384 1.200 RESID 8 (S): N 115.557 115.557 119.272 -3.715 RESID 8 (S): HA 5.137 5.137 4.844 0.293 RESID 8 (S): H 7.776 7.776 7.719 0.057 RESID 9 (P): HA 4.559 4.559 4.496 0.063 RESID 10 (E): N 116.738 116.738 117.597 -0.859 RESID 10 (E): HA 4.294 4.294 4.485 -0.191 RESID 10 (E): H 8.165 8.165 8.101 0.064 RESID 11 (N): N 120.592 120.592 119.609 0.983 RESID 11 (N): HA 4.794 4.794 5.127 -0.333 RESID 11 (N): H 7.175 7.175 7.609 -0.434 RESID 12 (P): HA 4.704 4.704 4.506 0.198 RESID 13 (C): N 117.795 117.795 115.671 2.124 RESID 13 (C): HA 4.648 4.648 4.301 0.347 RESID 13 (C): H 8.847 8.847 8.344 0.503 RESID 14 (C): N 112.262 112.262 116.980 -4.718 RESID 14 (C): HA 5.056 5.056 4.876 0.180 RESID 14 (C): H 7.448 7.448 7.577 -0.129 RESID 15 (D): N 121.027 121.027 122.111 -1.084 RESID 15 (D): HA 4.570 4.570 4.787 -0.217 RESID 15 (D): H 8.130 8.130 8.917 -0.787 RESID 16 (A): N 130.920 130.920 129.436 1.484 RESID 16 (A): HA 4.148 4.148 4.046 0.102 RESID 16 (A): H 8.915 8.915 8.731 0.184 RESID 17 (A): N 117.732 117.732 122.040 -4.308 RESID 17 (A): HA 4.361 4.361 4.099 0.262 RESID 17 (A): H 8.588 8.588 7.945 0.643 RESID 18 (T): N 105.299 105.299 113.666 -8.367 RESID 18 (T): HA 4.445 4.445 4.417 0.028 RESID 18 (T): H 7.660 7.660 8.134 -0.474 RESID 19 (C): N 119.038 119.038 116.983 2.055 RESID 19 (C): HA 4.642 4.642 4.157 0.485 RESID 19 (C): H 8.520 8.520 8.009 0.511 RESID 20 (K): N 118.354 118.354 118.019 0.335 RESID 20 (K): HA 4.945 4.945 4.589 0.356 RESID 20 (K): H 7.878 7.878 7.353 0.525 RESID 21 (L): N 120.405 120.405 121.577 -1.172 RESID 21 (L): HA 4.285 4.285 4.387 -0.102 RESID 21 (L): H 9.127 9.127 8.653 0.474 RESID 22 (R): N 122.457 122.457 126.251 -3.794 RESID 22 (R): HA 4.448 4.448 4.418 0.030 RESID 22 (R): H 8.403 8.403 8.164 0.239 RESID 23 (P): HA 4.389 4.389 4.523 -0.134 RESID 24 (G): N 113.629 113.629 107.353 6.276 RESID 24 (G): H 8.752 8.752 8.431 0.321 RESID 25 (A): N 123.389 123.389 122.541 0.848 RESID 25 (A): HA 4.540 4.540 4.394 0.146 RESID 25 (A): H 7.857 7.857 7.826 0.031 RESID 26 (Q): N 117.396 117.396 118.580 -1.184 RESID 26 (Q): HA 4.113 4.113 4.021 0.092 RESID 26 (Q): H 8.745 8.745 8.546 0.199 RESID 27 (C): N 113.256 113.256 115.494 -2.238 RESID 27 (C): HA 4.555 4.555 4.719 -0.164 RESID 27 (C): H 7.721 7.721 7.294 0.427 RESID 28 (G): N 104.864 104.864 108.664 -3.800 RESID 28 (G): H 9.086 9.086 8.752 0.334 RESID 29 (E): N 118.034 118.034 118.316 -0.282 RESID 29 (E): HA 4.782 4.782 4.583 0.199 RESID 29 (E): H 7.762 7.762 7.577 0.185 RESID 30 (G): N 108.470 108.470 109.552 -1.082 RESID 30 (G): H 8.315 8.315 8.240 0.075 RESID 31 (L): N 120.903 120.903 121.322 -0.419 RESID 31 (L): HA 4.354 4.354 4.211 0.143 RESID 31 (L): H 8.895 8.895 8.922 -0.027 RESID 32 (C): N 114.873 114.873 118.399 -3.526 RESID 32 (C): HA 5.108 5.108 4.648 0.460 RESID 32 (C): H 8.376 8.376 8.479 -0.103 RESID 33 (C): N 121.151 121.151 121.655 -0.504 RESID 33 (C): HA 5.291 5.291 5.398 -0.107 RESID 33 (C): H 7.291 7.291 7.948 -0.657 RESID 34 (E): N 128.487 128.487 125.115 3.372 RESID 34 (E): HA 4.682 4.682 4.556 0.126 RESID 34 (E): H 9.652 9.652 9.170 0.482 RESID 35 (Q): N 125.441 125.441 123.941 1.500 RESID 35 (Q): HA 3.999 3.999 3.969 0.030 RESID 35 (Q): H 9.373 9.373 9.114 0.259 RESID 36 (C): N 105.424 105.424 110.318 -4.894 RESID 36 (C): HA 4.801 4.801 4.207 0.594 RESID 36 (C): H 8.410 8.410 8.583 -0.173 RESID 37 (K): N 120.965 120.965 117.928 3.037 RESID 37 (K): HA 4.703 4.703 4.455 0.248 RESID 37 (K): H 7.939 7.939 7.683 0.256 RESID 38 (F): N 119.722 119.722 119.629 0.093 RESID 38 (F): HA 5.141 5.141 5.323 -0.182 RESID 38 (F): H 8.192 8.192 8.345 -0.153 RESID 39 (S): N 121.524 121.524 119.971 1.553 RESID 39 (S): HA 4.274 4.274 4.282 -0.008 RESID 39 (S): H 8.963 8.963 8.958 0.005 RESID 40 (R): N 121.711 121.711 120.163 1.548 RESID 40 (R): HA 4.101 4.101 4.496 -0.395 RESID 40 (R): H 8.485 8.485 8.264 0.221 RESID 41 (A): N 123.576 123.576 122.384 1.192 RESID 41 (A): HA 3.724 3.724 4.352 -0.628 RESID 41 (A): H 8.417 8.417 8.309 0.108 RESID 42 (G): N 110.397 110.397 108.371 2.026 RESID 42 (G): H 8.520 8.520 8.879 -0.359 RESID 43 (K): N 122.643 122.643 120.164 2.479 RESID 43 (K): HA 4.149 4.149 4.553 -0.404 RESID 43 (K): H 7.441 7.441 7.302 0.139 RESID 44 (I): N 128.798 128.798 129.119 -0.321 RESID 44 (I): HA 4.122 4.122 4.319 -0.197 RESID 44 (I): H 8.793 8.793 8.690 0.103 RESID 45 (C): N 123.700 123.700 123.191 0.509 RESID 45 (C): HA 5.172 5.172 4.289 0.883 RESID 45 (C): H 9.325 9.325 8.532 0.793 RESID 46 (R): N 123.265 123.265 120.233 3.032 RESID 46 (R): HA 4.442 4.442 4.535 -0.093 RESID 46 (R): H 7.475 7.475 7.508 -0.033 RESID 47 (I): N 127.244 127.244 122.399 4.845 RESID 47 (I): HA 4.254 4.254 3.920 0.334 RESID 47 (I): H 8.417 8.417 8.436 -0.019 RESID 48 (A): N 130.660 130.660 129.067 1.593 RESID 48 (A): HA 4.245 4.245 4.541 -0.296 RESID 48 (A): H 9.322 9.322 8.065 1.257 RESID 49 (R): N 120.778 120.778 123.644 -2.866 RESID 49 (R): HA 4.407 4.407 4.278 0.129 RESID 49 (R): H 8.042 8.042 9.131 -1.089 RESID 50 (G): N 109.278 109.278 112.278 -3.000 RESID 50 (G): H 7.380 7.380 8.235 -0.855 RESID 51 (D): N 121.835 121.835 119.502 2.333 RESID 51 (D): HA 4.601 4.601 4.501 0.100 RESID 51 (D): H 8.103 8.103 7.041 1.062 RESID 52 (W): N 119.659 119.659 121.263 -1.604 RESID 52 (W): HA 4.773 4.773 4.983 -0.210 RESID 52 (W): H 7.803 7.803 7.017 0.786 RESID 53 (N): N 117.297 117.297 122.296 -4.999 RESID 53 (N): HA 4.773 4.773 4.901 -0.128 RESID 53 (N): H 8.212 8.212 8.545 -0.333 RESID 54 (D): N 119.908 119.908 125.852 -5.944 RESID 54 (D): HA 4.819 4.819 4.692 0.127 RESID 54 (D): H 8.090 8.090 8.682 -0.592 RESID 55 (D): N 121.524 121.524 119.325 2.199 RESID 55 (D): HA 5.023 5.023 4.909 0.114 RESID 55 (D): H 8.520 8.520 8.118 0.402 RESID 56 (R): N 119.970 119.970 122.512 -2.542 RESID 56 (R): HA 5.291 5.291 4.494 0.797 RESID 56 (R): H 8.533 8.533 8.493 0.040 RESID 57 (C): N 119.286 119.286 122.702 -3.416 RESID 57 (C): HA 4.856 4.856 4.455 0.401 RESID 57 (C): H 9.222 9.222 8.882 0.340 RESID 58 (T): N 113.194 113.194 118.143 -4.949 RESID 58 (T): HA 4.442 4.442 4.259 0.183 RESID 58 (T): H 10.048 10.048 8.969 1.079 RESID 59 (G): N 111.765 111.765 109.812 1.953 RESID 59 (G): H 8.458 8.458 7.813 0.645 RESID 60 (Q): N 114.377 114.377 116.147 -1.770 RESID 60 (Q): HA 4.298 4.298 4.253 0.045 RESID 60 (Q): H 7.857 7.857 8.206 -0.349 RESID 61 (S): N 110.770 110.770 116.533 -5.763 RESID 61 (S): HA 3.880 3.880 3.972 -0.092 RESID 61 (S): H 6.540 6.540 7.877 -1.337 RESID 62 (A): N 125.565 125.565 127.891 -2.326 RESID 62 (A): HA 4.435 4.435 4.108 0.327 RESID 62 (A): H 8.936 8.936 8.372 0.564 RESID 63 (D): N 117.546 117.546 116.218 1.328 RESID 63 (D): HA 4.895 4.895 4.563 0.332 RESID 63 (D): H 8.117 8.117 8.031 0.086 RESID 64 (C): N 121.338 121.338 125.418 -4.080 RESID 64 (C): HA 5.441 5.441 4.620 0.821 RESID 64 (C): H 8.868 8.868 8.411 0.457 RESID 65 (P): HA 4.361 4.361 4.460 -0.099 RESID 66 (R): N 119.722 119.722 122.476 -2.754 RESID 66 (R): HA 4.532 4.532 4.207 0.325 RESID 66 (R): H 8.192 8.192 8.391 -0.199 RESID 67 (N): N 122.270 122.270 123.234 -0.964 RESID 67 (N): HA 4.656 4.656 4.966 -0.310 RESID 67 (N): H 8.656 8.656 8.401 0.255 RESID 68 (G): N 110.024 110.024 108.203 1.821 RESID 68 (G): H 8.758 8.758 7.763 0.995 RESID 69 (L): N 120.841 120.841 118.972 1.869 RESID 69 (L): HA 4.207 4.207 4.204 0.003 RESID 69 (L): H 7.632 7.632 7.849 -0.217 RESID 70 (Y): N 119.224 119.224 119.161 0.063 RESID 70 (Y): HA 4.608 4.608 4.657 -0.049 RESID 70 (Y): H 7.871 7.871 7.285 0.586 N HA C CA CB H RESID 3 (E): 2.233 -0.049 ----- ----- ----- 0.083 RESID 4 (C): -0.464 0.227 ----- ----- ----- 0.063 RESID 5 (D): -3.956 0.255 ----- ----- ----- -0.249 RESID 6 (C): -0.250 -0.027 ----- ----- ----- -0.949 RESID 7 (S): 5.478 -0.278 ----- ----- ----- 1.200 RESID 8 (S): -3.715 0.293 ----- ----- ----- 0.057 RESID 9 (P): ----- 0.063 ----- ----- ----- ----- RESID 10 (E): -0.859 -0.191 ----- ----- ----- 0.064 RESID 11 (N): 0.983 -0.333 ----- ----- ----- -0.434 RESID 12 (P): ----- 0.198 ----- ----- ----- ----- RESID 13 (C): 2.124 0.347 ----- ----- ----- 0.503 RESID 14 (C): -4.718 0.180 ----- ----- ----- -0.129 RESID 15 (D): -1.084 -0.217 ----- ----- ----- -0.787 RESID 16 (A): 1.484 0.102 ----- ----- ----- 0.184 RESID 17 (A): -4.308 0.262 ----- ----- ----- 0.643 RESID 18 (T): -8.367 0.028 ----- ----- ----- -0.474 RESID 19 (C): 2.055 0.485 ----- ----- ----- 0.511 RESID 20 (K): 0.335 0.356 ----- ----- ----- 0.525 RESID 21 (L): -1.172 -0.102 ----- ----- ----- 0.474 RESID 22 (R): -3.794 0.030 ----- ----- ----- 0.239 RESID 23 (P): ----- -0.134 ----- ----- ----- ----- RESID 24 (G): 6.276 ----- ----- ----- ----- 0.321 RESID 25 (A): 0.848 0.146 ----- ----- ----- 0.031 RESID 26 (Q): -1.184 0.092 ----- ----- ----- 0.199 RESID 27 (C): -2.238 -0.164 ----- ----- ----- 0.427 RESID 28 (G): -3.800 ----- ----- ----- ----- 0.334 RESID 29 (E): -0.282 0.199 ----- ----- ----- 0.185 RESID 30 (G): -1.082 ----- ----- ----- ----- 0.075 RESID 31 (L): -0.419 0.143 ----- ----- ----- -0.027 RESID 32 (C): -3.526 0.460 ----- ----- ----- -0.103 RESID 33 (C): -0.504 -0.107 ----- ----- ----- -0.657 RESID 34 (E): 3.372 0.126 ----- ----- ----- 0.482 RESID 35 (Q): 1.500 0.030 ----- ----- ----- 0.259 RESID 36 (C): -4.894 0.594 ----- ----- ----- -0.173 RESID 37 (K): 3.037 0.248 ----- ----- ----- 0.256 RESID 38 (F): 0.093 -0.182 ----- ----- ----- -0.153 RESID 39 (S): 1.553 -0.008 ----- ----- ----- 0.005 RESID 40 (R): 1.548 -0.395 ----- ----- ----- 0.221 RESID 41 (A): 1.192 -0.628 ----- ----- ----- 0.108 RESID 42 (G): 2.026 ----- ----- ----- ----- -0.359 RESID 43 (K): 2.479 -0.404 ----- ----- ----- 0.139 RESID 44 (I): -0.321 -0.197 ----- ----- ----- 0.103 RESID 45 (C): 0.509 0.883 ----- ----- ----- 0.793 RESID 46 (R): 3.032 -0.093 ----- ----- ----- -0.033 RESID 47 (I): 4.845 0.334 ----- ----- ----- -0.019 RESID 48 (A): 1.593 -0.296 ----- ----- ----- 1.257 RESID 49 (R): -2.866 0.129 ----- ----- ----- -1.089 RESID 50 (G): -3.000 ----- ----- ----- ----- -0.855 RESID 51 (D): 2.333 0.100 ----- ----- ----- 1.062 RESID 52 (W): -1.604 -0.210 ----- ----- ----- 0.786 RESID 53 (N): -4.999 -0.128 ----- ----- ----- -0.333 RESID 54 (D): -5.944 0.127 ----- ----- ----- -0.592 RESID 55 (D): 2.199 0.114 ----- ----- ----- 0.402 RESID 56 (R): -2.542 0.797 ----- ----- ----- 0.040 RESID 57 (C): -3.416 0.401 ----- ----- ----- 0.340 RESID 58 (T): -4.949 0.183 ----- ----- ----- 1.079 RESID 59 (G): 1.953 ----- ----- ----- ----- 0.645 RESID 60 (Q): -1.770 0.045 ----- ----- ----- -0.349 RESID 61 (S): -5.763 -0.092 ----- ----- ----- -1.337 RESID 62 (A): -2.326 0.327 ----- ----- ----- 0.564 RESID 63 (D): 1.328 0.332 ----- ----- ----- 0.086 RESID 64 (C): -4.080 0.821 ----- ----- ----- 0.457 RESID 65 (P): ----- -0.099 ----- ----- ----- ----- RESID 66 (R): -2.754 0.325 ----- ----- ----- -0.199 RESID 67 (N): -0.964 -0.310 ----- ----- ----- 0.255 RESID 68 (G): 1.821 ----- ----- ----- ----- 0.995 RESID 69 (L): 1.869 0.003 ----- ----- ----- -0.217 RESID 70 (Y): 0.063 -0.049 ----- ----- ----- 0.586 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 65 Average Difference: 0.607 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 75 Average Difference: -0.098 +/- 0.332 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: 0.536 ppm Count: 65 Average Difference: -0.115 +/- 0.528 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.373 -1.222 RESID 2 (K): H 8.253 8.253 8.363 -0.110 RESID 3 (E): N 121.214 121.214 118.759 2.455 RESID 3 (E): HA 4.322 4.322 4.335 -0.013 RESID 3 (E): H 8.581 8.581 8.318 0.263 RESID 4 (C): N 119.597 119.597 118.161 1.436 RESID 4 (C): HA 4.975 4.975 4.771 0.204 RESID 4 (C): H 8.028 8.028 8.041 -0.013 RESID 5 (D): N 119.597 119.597 125.449 -5.852 RESID 5 (D): HA 4.817 4.817 4.673 0.144 RESID 5 (D): H 8.690 8.690 9.074 -0.384 RESID 6 (C): N 112.573 112.573 113.663 -1.090 RESID 6 (C): HA 4.931 4.931 4.901 0.030 RESID 6 (C): H 6.888 6.888 7.603 -0.715 RESID 7 (S): N 119.349 119.349 115.007 4.342 RESID 7 (S): HA 4.226 4.226 4.522 -0.296 RESID 7 (S): H 9.584 9.584 8.838 0.746 RESID 8 (S): N 115.557 115.557 118.121 -2.564 RESID 8 (S): HA 5.137 5.137 4.920 0.217 RESID 8 (S): H 7.776 7.776 7.752 0.024 RESID 9 (P): HA 4.559 4.559 4.519 0.040 RESID 10 (E): N 116.738 116.738 116.930 -0.192 RESID 10 (E): HA 4.294 4.294 4.423 -0.129 RESID 10 (E): H 8.165 8.165 8.014 0.151 RESID 11 (N): N 120.592 120.592 119.334 1.258 RESID 11 (N): HA 4.794 4.794 4.934 -0.140 RESID 11 (N): H 7.175 7.175 7.599 -0.424 RESID 12 (P): HA 4.704 4.704 4.581 0.123 RESID 13 (C): N 117.795 117.795 114.215 3.580 RESID 13 (C): HA 4.648 4.648 4.604 0.044 RESID 13 (C): H 8.847 8.847 8.447 0.400 RESID 14 (C): N 112.262 112.262 117.004 -4.742 RESID 14 (C): HA 5.056 5.056 5.017 0.039 RESID 14 (C): H 7.448 7.448 7.297 0.151 RESID 15 (D): N 121.027 121.027 123.605 -2.578 RESID 15 (D): HA 4.570 4.570 4.567 0.003 RESID 15 (D): H 8.130 8.130 8.824 -0.694 RESID 16 (A): N 130.920 130.920 128.905 2.015 RESID 16 (A): HA 4.148 4.148 4.087 0.061 RESID 16 (A): H 8.915 8.915 8.667 0.248 RESID 17 (A): N 117.732 117.732 121.878 -4.146 RESID 17 (A): HA 4.361 4.361 4.034 0.327 RESID 17 (A): H 8.588 8.588 8.419 0.169 RESID 18 (T): N 105.299 105.299 106.668 -1.369 RESID 18 (T): HA 4.445 4.445 4.354 0.091 RESID 18 (T): H 7.660 7.660 7.839 -0.179 RESID 19 (C): N 119.038 119.038 115.920 3.118 RESID 19 (C): HA 4.642 4.642 4.218 0.424 RESID 19 (C): H 8.520 8.520 7.761 0.759 RESID 20 (K): N 118.354 118.354 117.804 0.550 RESID 20 (K): HA 4.945 4.945 4.552 0.393 RESID 20 (K): H 7.878 7.878 7.312 0.566 RESID 21 (L): N 120.405 120.405 121.442 -1.037 RESID 21 (L): HA 4.285 4.285 4.543 -0.258 RESID 21 (L): H 9.127 9.127 8.577 0.550 RESID 22 (R): N 122.457 122.457 126.323 -3.866 RESID 22 (R): HA 4.448 4.448 4.413 0.035 RESID 22 (R): H 8.403 8.403 8.071 0.332 RESID 23 (P): HA 4.389 4.389 4.493 -0.104 RESID 24 (G): N 113.629 113.629 106.473 7.156 RESID 24 (G): H 8.752 8.752 8.374 0.378 RESID 25 (A): N 123.389 123.389 121.270 2.119 RESID 25 (A): HA 4.540 4.540 4.114 0.426 RESID 25 (A): H 7.857 7.857 7.427 0.430 RESID 26 (Q): N 117.396 117.396 117.433 -0.037 RESID 26 (Q): HA 4.113 4.113 4.287 -0.174 RESID 26 (Q): H 8.745 8.745 8.454 0.291 RESID 27 (C): N 113.256 113.256 112.321 0.935 RESID 27 (C): HA 4.555 4.555 4.680 -0.125 RESID 27 (C): H 7.721 7.721 7.409 0.312 RESID 28 (G): N 104.864 104.864 107.893 -3.029 RESID 28 (G): H 9.086 9.086 8.702 0.384 RESID 29 (E): N 118.034 118.034 117.936 0.098 RESID 29 (E): HA 4.782 4.782 4.633 0.149 RESID 29 (E): H 7.762 7.762 7.913 -0.151 RESID 30 (G): N 108.470 108.470 108.046 0.424 RESID 30 (G): H 8.315 8.315 8.140 0.175 RESID 31 (L): N 120.903 120.903 121.344 -0.441 RESID 31 (L): HA 4.354 4.354 4.593 -0.239 RESID 31 (L): H 8.895 8.895 8.146 0.749 RESID 32 (C): N 114.873 114.873 118.564 -3.691 RESID 32 (C): HA 5.108 5.108 4.633 0.475 RESID 32 (C): H 8.376 8.376 7.705 0.671 RESID 33 (C): N 121.151 121.151 120.274 0.877 RESID 33 (C): HA 5.291 5.291 5.338 -0.047 RESID 33 (C): H 7.291 7.291 7.827 -0.536 RESID 34 (E): N 128.487 128.487 125.638 2.849 RESID 34 (E): HA 4.682 4.682 4.623 0.059 RESID 34 (E): H 9.652 9.652 8.271 1.381 RESID 35 (Q): N 125.441 125.441 119.126 6.315 RESID 35 (Q): HA 3.999 3.999 3.965 0.034 RESID 35 (Q): H 9.373 9.373 8.942 0.431 RESID 36 (C): N 105.424 105.424 111.220 -5.796 RESID 36 (C): HA 4.801 4.801 4.100 0.701 RESID 36 (C): H 8.410 8.410 8.479 -0.069 RESID 37 (K): N 120.965 120.965 118.377 2.588 RESID 37 (K): HA 4.703 4.703 4.400 0.303 RESID 37 (K): H 7.939 7.939 7.848 0.091 RESID 38 (F): N 119.722 119.722 119.171 0.551 RESID 38 (F): HA 5.141 5.141 4.641 0.500 RESID 38 (F): H 8.192 8.192 8.362 -0.170 RESID 39 (S): N 121.524 121.524 121.081 0.443 RESID 39 (S): HA 4.274 4.274 4.389 -0.115 RESID 39 (S): H 8.963 8.963 8.984 -0.021 RESID 40 (R): N 121.711 121.711 118.348 3.363 RESID 40 (R): HA 4.101 4.101 4.580 -0.479 RESID 40 (R): H 8.485 8.485 8.154 0.331 RESID 41 (A): N 123.576 123.576 122.759 0.817 RESID 41 (A): HA 3.724 3.724 4.416 -0.692 RESID 41 (A): H 8.417 8.417 8.407 0.010 RESID 42 (G): N 110.397 110.397 107.602 2.795 RESID 42 (G): H 8.520 8.520 8.767 -0.247 RESID 43 (K): N 122.643 122.643 120.383 2.260 RESID 43 (K): HA 4.149 4.149 4.478 -0.329 RESID 43 (K): H 7.441 7.441 7.316 0.125 RESID 44 (I): N 128.798 128.798 128.745 0.053 RESID 44 (I): HA 4.122 4.122 4.376 -0.254 RESID 44 (I): H 8.793 8.793 8.723 0.070 RESID 45 (C): N 123.700 123.700 124.200 -0.500 RESID 45 (C): HA 5.172 5.172 4.577 0.595 RESID 45 (C): H 9.325 9.325 8.301 1.024 RESID 46 (R): N 123.265 123.265 117.742 5.523 RESID 46 (R): HA 4.442 4.442 4.579 -0.137 RESID 46 (R): H 7.475 7.475 7.513 -0.038 RESID 47 (I): N 127.244 127.244 119.737 7.507 RESID 47 (I): HA 4.254 4.254 4.597 -0.343 RESID 47 (I): H 8.417 8.417 8.384 0.033 RESID 48 (A): N 130.660 130.660 130.013 0.647 RESID 48 (A): HA 4.245 4.245 4.485 -0.240 RESID 48 (A): H 9.322 9.322 9.223 0.099 RESID 49 (R): N 120.778 120.778 125.323 -4.545 RESID 49 (R): HA 4.407 4.407 4.346 0.061 RESID 49 (R): H 8.042 8.042 9.007 -0.965 RESID 50 (G): N 109.278 109.278 109.280 -0.002 RESID 50 (G): H 7.380 7.380 7.787 -0.407 RESID 51 (D): N 121.835 121.835 117.206 4.629 RESID 51 (D): HA 4.601 4.601 4.370 0.231 RESID 51 (D): H 8.103 8.103 7.026 1.077 RESID 52 (W): N 119.659 119.659 120.240 -0.581 RESID 52 (W): HA 4.773 4.773 4.455 0.318 RESID 52 (W): H 7.803 7.803 7.562 0.241 RESID 53 (N): N 117.297 117.297 119.054 -1.757 RESID 53 (N): HA 4.773 4.773 4.621 0.152 RESID 53 (N): H 8.212 8.212 8.531 -0.319 RESID 54 (D): N 119.908 119.908 121.234 -1.326 RESID 54 (D): HA 4.819 4.819 4.667 0.152 RESID 54 (D): H 8.090 8.090 8.451 -0.361 RESID 55 (D): N 121.524 121.524 119.406 2.118 RESID 55 (D): HA 5.023 5.023 4.935 0.088 RESID 55 (D): H 8.520 8.520 8.118 0.402 RESID 56 (R): N 119.970 119.970 119.899 0.071 RESID 56 (R): HA 5.291 5.291 5.130 0.161 RESID 56 (R): H 8.533 8.533 8.453 0.080 RESID 57 (C): N 119.286 119.286 122.676 -3.390 RESID 57 (C): HA 4.856 4.856 4.562 0.294 RESID 57 (C): H 9.222 9.222 8.942 0.280 RESID 58 (T): N 113.194 113.194 114.597 -1.403 RESID 58 (T): HA 4.442 4.442 4.190 0.252 RESID 58 (T): H 10.048 10.048 8.857 1.191 RESID 59 (G): N 111.765 111.765 108.600 3.165 RESID 59 (G): H 8.458 8.458 8.257 0.201 RESID 60 (Q): N 114.377 114.377 117.171 -2.794 RESID 60 (Q): HA 4.298 4.298 4.105 0.193 RESID 60 (Q): H 7.857 7.857 8.047 -0.190 RESID 61 (S): N 110.770 110.770 114.899 -4.129 RESID 61 (S): HA 3.880 3.880 4.264 -0.384 RESID 61 (S): H 6.540 6.540 7.508 -0.969 RESID 62 (A): N 125.565 125.565 128.929 -3.364 RESID 62 (A): HA 4.435 4.435 4.322 0.113 RESID 62 (A): H 8.936 8.936 8.836 0.100 RESID 63 (D): N 117.546 117.546 119.282 -1.736 RESID 63 (D): HA 4.895 4.895 4.715 0.180 RESID 63 (D): H 8.117 8.117 8.131 -0.014 RESID 64 (C): N 121.338 121.338 125.374 -4.036 RESID 64 (C): HA 5.441 5.441 4.432 1.009 RESID 64 (C): H 8.868 8.868 8.372 0.496 RESID 65 (P): HA 4.361 4.361 4.560 -0.199 RESID 66 (R): N 119.722 119.722 117.870 1.852 RESID 66 (R): HA 4.532 4.532 4.510 0.022 RESID 66 (R): H 8.192 8.192 8.342 -0.150 RESID 67 (N): N 122.270 122.270 123.136 -0.866 RESID 67 (N): HA 4.656 4.656 4.870 -0.214 RESID 67 (N): H 8.656 8.656 8.590 0.066 RESID 68 (G): N 110.024 110.024 107.619 2.405 RESID 68 (G): H 8.758 8.758 7.957 0.801 RESID 69 (L): N 120.841 120.841 119.878 0.963 RESID 69 (L): HA 4.207 4.207 4.160 0.047 RESID 69 (L): H 7.632 7.632 7.370 0.262 RESID 70 (Y): N 119.224 119.224 120.666 -1.442 RESID 70 (Y): HA 4.608 4.608 4.648 -0.040 RESID 70 (Y): H 7.871 7.871 7.609 0.262 N HA C CA CB H RESID 3 (E): 2.455 -0.013 ----- ----- ----- 0.263 RESID 4 (C): 1.436 0.204 ----- ----- ----- -0.013 RESID 5 (D): -5.852 0.144 ----- ----- ----- -0.384 RESID 6 (C): -1.090 0.030 ----- ----- ----- -0.715 RESID 7 (S): 4.342 -0.296 ----- ----- ----- 0.746 RESID 8 (S): -2.564 0.217 ----- ----- ----- 0.024 RESID 9 (P): ----- 0.040 ----- ----- ----- ----- RESID 10 (E): -0.192 -0.129 ----- ----- ----- 0.151 RESID 11 (N): 1.258 -0.140 ----- ----- ----- -0.424 RESID 12 (P): ----- 0.123 ----- ----- ----- ----- RESID 13 (C): 3.580 0.044 ----- ----- ----- 0.400 RESID 14 (C): -4.742 0.039 ----- ----- ----- 0.151 RESID 15 (D): -2.578 0.003 ----- ----- ----- -0.694 RESID 16 (A): 2.015 0.061 ----- ----- ----- 0.248 RESID 17 (A): -4.146 0.327 ----- ----- ----- 0.169 RESID 18 (T): -1.369 0.091 ----- ----- ----- -0.179 RESID 19 (C): 3.118 0.424 ----- ----- ----- 0.759 RESID 20 (K): 0.550 0.393 ----- ----- ----- 0.566 RESID 21 (L): -1.037 -0.258 ----- ----- ----- 0.550 RESID 22 (R): -3.866 0.035 ----- ----- ----- 0.332 RESID 23 (P): ----- -0.104 ----- ----- ----- ----- RESID 24 (G): 7.156 ----- ----- ----- ----- 0.378 RESID 25 (A): 2.119 0.426 ----- ----- ----- 0.430 RESID 26 (Q): -0.037 -0.174 ----- ----- ----- 0.291 RESID 27 (C): 0.935 -0.125 ----- ----- ----- 0.312 RESID 28 (G): -3.029 ----- ----- ----- ----- 0.384 RESID 29 (E): 0.098 0.149 ----- ----- ----- -0.151 RESID 30 (G): 0.424 ----- ----- ----- ----- 0.175 RESID 31 (L): -0.441 -0.239 ----- ----- ----- 0.749 RESID 32 (C): -3.691 0.475 ----- ----- ----- 0.671 RESID 33 (C): 0.877 -0.047 ----- ----- ----- -0.536 RESID 34 (E): 2.849 0.059 ----- ----- ----- 1.381 RESID 35 (Q): 6.315 0.034 ----- ----- ----- 0.431 RESID 36 (C): -5.796 0.701 ----- ----- ----- -0.069 RESID 37 (K): 2.588 0.303 ----- ----- ----- 0.091 RESID 38 (F): 0.551 0.500 ----- ----- ----- -0.170 RESID 39 (S): 0.443 -0.115 ----- ----- ----- -0.021 RESID 40 (R): 3.363 -0.479 ----- ----- ----- 0.331 RESID 41 (A): 0.817 -0.692 ----- ----- ----- 0.010 RESID 42 (G): 2.795 ----- ----- ----- ----- -0.247 RESID 43 (K): 2.260 -0.329 ----- ----- ----- 0.125 RESID 44 (I): 0.053 -0.254 ----- ----- ----- 0.070 RESID 45 (C): -0.500 0.595 ----- ----- ----- 1.024 RESID 46 (R): 5.523 -0.137 ----- ----- ----- -0.038 RESID 47 (I): 7.507 -0.343 ----- ----- ----- 0.033 RESID 48 (A): 0.647 -0.240 ----- ----- ----- 0.099 RESID 49 (R): -4.545 0.061 ----- ----- ----- -0.965 RESID 50 (G): -0.002 ----- ----- ----- ----- -0.407 RESID 51 (D): 4.629 0.231 ----- ----- ----- 1.077 RESID 52 (W): -0.581 0.318 ----- ----- ----- 0.241 RESID 53 (N): -1.757 0.152 ----- ----- ----- -0.319 RESID 54 (D): -1.326 0.152 ----- ----- ----- -0.361 RESID 55 (D): 2.118 0.088 ----- ----- ----- 0.402 RESID 56 (R): 0.071 0.161 ----- ----- ----- 0.080 RESID 57 (C): -3.390 0.294 ----- ----- ----- 0.280 RESID 58 (T): -1.403 0.252 ----- ----- ----- 1.191 RESID 59 (G): 3.165 ----- ----- ----- ----- 0.201 RESID 60 (Q): -2.794 0.193 ----- ----- ----- -0.190 RESID 61 (S): -4.129 -0.384 ----- ----- ----- -0.969 RESID 62 (A): -3.364 0.113 ----- ----- ----- 0.100 RESID 63 (D): -1.736 0.180 ----- ----- ----- -0.014 RESID 64 (C): -4.036 1.009 ----- ----- ----- 0.496 RESID 65 (P): ----- -0.199 ----- ----- ----- ----- RESID 66 (R): 1.852 0.022 ----- ----- ----- -0.150 RESID 67 (N): -0.866 -0.214 ----- ----- ----- 0.066 RESID 68 (G): 2.405 ----- ----- ----- ----- 0.801 RESID 69 (L): 0.963 0.047 ----- ----- ----- 0.262 RESID 70 (Y): -1.442 -0.040 ----- ----- ----- 0.262 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 65 Average Difference: -0.119 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 75 Average Difference: -0.086 +/- 0.333 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: 0.485 ppm Count: 65 Average Difference: -0.149 +/- 0.465 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.853 -1.702 RESID 2 (K): H 8.253 8.253 8.148 0.105 RESID 3 (E): N 121.214 121.214 118.505 2.709 RESID 3 (E): HA 4.322 4.322 4.382 -0.060 RESID 3 (E): H 8.581 8.581 8.609 -0.028 RESID 4 (C): N 119.597 119.597 119.354 0.243 RESID 4 (C): HA 4.975 4.975 4.750 0.225 RESID 4 (C): H 8.028 8.028 7.796 0.232 RESID 5 (D): N 119.597 119.597 125.158 -5.561 RESID 5 (D): HA 4.817 4.817 4.724 0.093 RESID 5 (D): H 8.690 8.690 8.416 0.274 RESID 6 (C): N 112.573 112.573 115.700 -3.127 RESID 6 (C): HA 4.931 4.931 4.803 0.128 RESID 6 (C): H 6.888 6.888 7.899 -1.011 RESID 7 (S): N 119.349 119.349 117.407 1.942 RESID 7 (S): HA 4.226 4.226 4.593 -0.367 RESID 7 (S): H 9.584 9.584 8.529 1.055 RESID 8 (S): N 115.557 115.557 119.212 -3.655 RESID 8 (S): HA 5.137 5.137 4.889 0.248 RESID 8 (S): H 7.776 7.776 7.731 0.045 RESID 9 (P): HA 4.559 4.559 4.465 0.094 RESID 10 (E): N 116.738 116.738 118.513 -1.775 RESID 10 (E): HA 4.294 4.294 4.427 -0.133 RESID 10 (E): H 8.165 8.165 8.130 0.035 RESID 11 (N): N 120.592 120.592 119.574 1.018 RESID 11 (N): HA 4.794 4.794 5.073 -0.279 RESID 11 (N): H 7.175 7.175 7.497 -0.322 RESID 12 (P): HA 4.704 4.704 4.517 0.187 RESID 13 (C): N 117.795 117.795 117.792 0.003 RESID 13 (C): HA 4.648 4.648 4.377 0.271 RESID 13 (C): H 8.847 8.847 7.800 1.047 RESID 14 (C): N 112.262 112.262 118.857 -6.595 RESID 14 (C): HA 5.056 5.056 4.983 0.073 RESID 14 (C): H 7.448 7.448 7.791 -0.343 RESID 15 (D): N 121.027 121.027 123.895 -2.868 RESID 15 (D): HA 4.570 4.570 4.596 -0.026 RESID 15 (D): H 8.130 8.130 8.702 -0.572 RESID 16 (A): N 130.920 130.920 129.204 1.716 RESID 16 (A): HA 4.148 4.148 4.113 0.035 RESID 16 (A): H 8.915 8.915 8.474 0.441 RESID 17 (A): N 117.732 117.732 120.586 -2.854 RESID 17 (A): HA 4.361 4.361 4.085 0.276 RESID 17 (A): H 8.588 8.588 8.540 0.048 RESID 18 (T): N 105.299 105.299 109.439 -4.140 RESID 18 (T): HA 4.445 4.445 4.110 0.335 RESID 18 (T): H 7.660 7.660 7.803 -0.143 RESID 19 (C): N 119.038 119.038 120.471 -1.433 RESID 19 (C): HA 4.642 4.642 4.091 0.551 RESID 19 (C): H 8.520 8.520 8.463 0.057 RESID 20 (K): N 118.354 118.354 117.320 1.034 RESID 20 (K): HA 4.945 4.945 4.726 0.219 RESID 20 (K): H 7.878 7.878 7.958 -0.080 RESID 21 (L): N 120.405 120.405 120.570 -0.165 RESID 21 (L): HA 4.285 4.285 4.458 -0.173 RESID 21 (L): H 9.127 9.127 8.498 0.629 RESID 22 (R): N 122.457 122.457 126.136 -3.679 RESID 22 (R): HA 4.448 4.448 4.503 -0.055 RESID 22 (R): H 8.403 8.403 8.173 0.230 RESID 23 (P): HA 4.389 4.389 4.537 -0.148 RESID 24 (G): N 113.629 113.629 106.317 7.312 RESID 24 (G): H 8.752 8.752 8.582 0.170 RESID 25 (A): N 123.389 123.389 125.331 -1.942 RESID 25 (A): HA 4.540 4.540 4.454 0.086 RESID 25 (A): H 7.857 7.857 7.678 0.179 RESID 26 (Q): N 117.396 117.396 116.761 0.635 RESID 26 (Q): HA 4.113 4.113 4.285 -0.172 RESID 26 (Q): H 8.745 8.745 8.847 -0.102 RESID 27 (C): N 113.256 113.256 116.352 -3.096 RESID 27 (C): HA 4.555 4.555 4.629 -0.074 RESID 27 (C): H 7.721 7.721 8.017 -0.296 RESID 28 (G): N 104.864 104.864 109.546 -4.682 RESID 28 (G): H 9.086 9.086 8.783 0.303 RESID 29 (E): N 118.034 118.034 119.075 -1.041 RESID 29 (E): HA 4.782 4.782 4.579 0.203 RESID 29 (E): H 7.762 7.762 7.608 0.154 RESID 30 (G): N 108.470 108.470 109.728 -1.258 RESID 30 (G): H 8.315 8.315 7.934 0.381 RESID 31 (L): N 120.903 120.903 120.566 0.337 RESID 31 (L): HA 4.354 4.354 4.254 0.100 RESID 31 (L): H 8.895 8.895 8.538 0.357 RESID 32 (C): N 114.873 114.873 117.900 -3.027 RESID 32 (C): HA 5.108 5.108 4.641 0.467 RESID 32 (C): H 8.376 8.376 8.027 0.349 RESID 33 (C): N 121.151 121.151 122.016 -0.865 RESID 33 (C): HA 5.291 5.291 5.554 -0.263 RESID 33 (C): H 7.291 7.291 7.965 -0.674 RESID 34 (E): N 128.487 128.487 124.355 4.132 RESID 34 (E): HA 4.682 4.682 4.635 0.047 RESID 34 (E): H 9.652 9.652 8.889 0.763 RESID 35 (Q): N 125.441 125.441 124.171 1.270 RESID 35 (Q): HA 3.999 3.999 3.971 0.028 RESID 35 (Q): H 9.373 9.373 9.162 0.211 RESID 36 (C): N 105.424 105.424 112.288 -6.864 RESID 36 (C): HA 4.801 4.801 4.224 0.577 RESID 36 (C): H 8.410 8.410 8.611 -0.201 RESID 37 (K): N 120.965 120.965 118.489 2.476 RESID 37 (K): HA 4.703 4.703 4.509 0.194 RESID 37 (K): H 7.939 7.939 7.816 0.123 RESID 38 (F): N 119.722 119.722 120.056 -0.334 RESID 38 (F): HA 5.141 5.141 5.194 -0.053 RESID 38 (F): H 8.192 8.192 8.189 0.003 RESID 39 (S): N 121.524 121.524 120.024 1.500 RESID 39 (S): HA 4.274 4.274 4.402 -0.128 RESID 39 (S): H 8.963 8.963 8.985 -0.022 RESID 40 (R): N 121.711 121.711 119.424 2.287 RESID 40 (R): HA 4.101 4.101 4.284 -0.183 RESID 40 (R): H 8.485 8.485 8.469 0.016 RESID 41 (A): N 123.576 123.576 122.055 1.521 RESID 41 (A): HA 3.724 3.724 4.423 -0.699 RESID 41 (A): H 8.417 8.417 8.210 0.207 RESID 42 (G): N 110.397 110.397 107.889 2.508 RESID 42 (G): H 8.520 8.520 8.698 -0.178 RESID 43 (K): N 122.643 122.643 120.174 2.469 RESID 43 (K): HA 4.149 4.149 4.493 -0.344 RESID 43 (K): H 7.441 7.441 7.312 0.129 RESID 44 (I): N 128.798 128.798 128.838 -0.040 RESID 44 (I): HA 4.122 4.122 4.227 -0.105 RESID 44 (I): H 8.793 8.793 8.706 0.087 RESID 45 (C): N 123.700 123.700 124.827 -1.127 RESID 45 (C): HA 5.172 5.172 4.371 0.801 RESID 45 (C): H 9.325 9.325 8.629 0.696 RESID 46 (R): N 123.265 123.265 118.299 4.966 RESID 46 (R): HA 4.442 4.442 4.594 -0.152 RESID 46 (R): H 7.475 7.475 7.359 0.116 RESID 47 (I): N 127.244 127.244 119.835 7.409 RESID 47 (I): HA 4.254 4.254 4.190 0.064 RESID 47 (I): H 8.417 8.417 8.343 0.074 RESID 48 (A): N 130.660 130.660 130.143 0.517 RESID 48 (A): HA 4.245 4.245 4.579 -0.334 RESID 48 (A): H 9.322 9.322 8.360 0.962 RESID 49 (R): N 120.778 120.778 122.226 -1.448 RESID 49 (R): HA 4.407 4.407 4.327 0.080 RESID 49 (R): H 8.042 8.042 9.186 -1.144 RESID 50 (G): N 109.278 109.278 112.130 -2.852 RESID 50 (G): H 7.380 7.380 7.902 -0.522 RESID 51 (D): N 121.835 121.835 119.282 2.553 RESID 51 (D): HA 4.601 4.601 4.575 0.026 RESID 51 (D): H 8.103 8.103 6.817 1.286 RESID 52 (W): N 119.659 119.659 121.051 -1.392 RESID 52 (W): HA 4.773 4.773 4.937 -0.164 RESID 52 (W): H 7.803 7.803 7.201 0.602 RESID 53 (N): N 117.297 117.297 122.284 -4.987 RESID 53 (N): HA 4.773 4.773 4.928 -0.155 RESID 53 (N): H 8.212 8.212 8.645 -0.433 RESID 54 (D): N 119.908 119.908 124.925 -5.017 RESID 54 (D): HA 4.819 4.819 4.841 -0.022 RESID 54 (D): H 8.090 8.090 8.673 -0.583 RESID 55 (D): N 121.524 121.524 120.416 1.108 RESID 55 (D): HA 5.023 5.023 4.918 0.105 RESID 55 (D): H 8.520 8.520 8.219 0.301 RESID 56 (R): N 119.970 119.970 122.315 -2.345 RESID 56 (R): HA 5.291 5.291 4.543 0.748 RESID 56 (R): H 8.533 8.533 8.524 0.009 RESID 57 (C): N 119.286 119.286 123.307 -4.021 RESID 57 (C): HA 4.856 4.856 4.430 0.426 RESID 57 (C): H 9.222 9.222 8.846 0.376 RESID 58 (T): N 113.194 113.194 119.278 -6.084 RESID 58 (T): HA 4.442 4.442 4.037 0.405 RESID 58 (T): H 10.048 10.048 8.982 1.066 RESID 59 (G): N 111.765 111.765 109.385 2.380 RESID 59 (G): H 8.458 8.458 8.053 0.405 RESID 60 (Q): N 114.377 114.377 116.088 -1.711 RESID 60 (Q): HA 4.298 4.298 4.224 0.074 RESID 60 (Q): H 7.857 7.857 8.300 -0.443 RESID 61 (S): N 110.770 110.770 115.533 -4.763 RESID 61 (S): HA 3.880 3.880 4.090 -0.210 RESID 61 (S): H 6.540 6.540 7.543 -1.003 RESID 62 (A): N 125.565 125.565 128.057 -2.492 RESID 62 (A): HA 4.435 4.435 4.336 0.099 RESID 62 (A): H 8.936 8.936 8.165 0.771 RESID 63 (D): N 117.546 117.546 117.932 -0.386 RESID 63 (D): HA 4.895 4.895 4.758 0.137 RESID 63 (D): H 8.117 8.117 8.084 0.033 RESID 64 (C): N 121.338 121.338 125.732 -4.394 RESID 64 (C): HA 5.441 5.441 4.300 1.141 RESID 64 (C): H 8.868 8.868 8.278 0.590 RESID 65 (P): HA 4.361 4.361 4.476 -0.115 RESID 66 (R): N 119.722 119.722 119.500 0.222 RESID 66 (R): HA 4.532 4.532 4.468 0.064 RESID 66 (R): H 8.192 8.192 8.339 -0.147 RESID 67 (N): N 122.270 122.270 124.913 -2.643 RESID 67 (N): HA 4.656 4.656 4.815 -0.159 RESID 67 (N): H 8.656 8.656 8.714 -0.058 RESID 68 (G): N 110.024 110.024 108.562 1.462 RESID 68 (G): H 8.758 8.758 7.715 1.043 RESID 69 (L): N 120.841 120.841 121.735 -0.894 RESID 69 (L): HA 4.207 4.207 4.171 0.036 RESID 69 (L): H 7.632 7.632 7.953 -0.321 RESID 70 (Y): N 119.224 119.224 123.816 -4.592 RESID 70 (Y): HA 4.608 4.608 4.656 -0.048 RESID 70 (Y): H 7.871 7.871 8.205 -0.334 N HA C CA CB H RESID 3 (E): 2.709 -0.060 ----- ----- ----- -0.028 RESID 4 (C): 0.243 0.225 ----- ----- ----- 0.232 RESID 5 (D): -5.561 0.093 ----- ----- ----- 0.274 RESID 6 (C): -3.127 0.128 ----- ----- ----- -1.011 RESID 7 (S): 1.942 -0.367 ----- ----- ----- 1.055 RESID 8 (S): -3.655 0.248 ----- ----- ----- 0.045 RESID 9 (P): ----- 0.094 ----- ----- ----- ----- RESID 10 (E): -1.775 -0.133 ----- ----- ----- 0.035 RESID 11 (N): 1.018 -0.279 ----- ----- ----- -0.322 RESID 12 (P): ----- 0.187 ----- ----- ----- ----- RESID 13 (C): 0.003 0.271 ----- ----- ----- 1.047 RESID 14 (C): -6.595 0.073 ----- ----- ----- -0.343 RESID 15 (D): -2.868 -0.026 ----- ----- ----- -0.572 RESID 16 (A): 1.716 0.035 ----- ----- ----- 0.441 RESID 17 (A): -2.854 0.276 ----- ----- ----- 0.048 RESID 18 (T): -4.140 0.335 ----- ----- ----- -0.143 RESID 19 (C): -1.433 0.551 ----- ----- ----- 0.057 RESID 20 (K): 1.034 0.219 ----- ----- ----- -0.080 RESID 21 (L): -0.165 -0.173 ----- ----- ----- 0.629 RESID 22 (R): -3.679 -0.055 ----- ----- ----- 0.230 RESID 23 (P): ----- -0.148 ----- ----- ----- ----- RESID 24 (G): 7.312 ----- ----- ----- ----- 0.170 RESID 25 (A): -1.942 0.086 ----- ----- ----- 0.179 RESID 26 (Q): 0.635 -0.172 ----- ----- ----- -0.102 RESID 27 (C): -3.096 -0.074 ----- ----- ----- -0.296 RESID 28 (G): -4.682 ----- ----- ----- ----- 0.303 RESID 29 (E): -1.041 0.203 ----- ----- ----- 0.154 RESID 30 (G): -1.258 ----- ----- ----- ----- 0.381 RESID 31 (L): 0.337 0.100 ----- ----- ----- 0.357 RESID 32 (C): -3.027 0.467 ----- ----- ----- 0.349 RESID 33 (C): -0.865 -0.263 ----- ----- ----- -0.674 RESID 34 (E): 4.132 0.047 ----- ----- ----- 0.763 RESID 35 (Q): 1.270 0.028 ----- ----- ----- 0.211 RESID 36 (C): -6.864 0.577 ----- ----- ----- -0.201 RESID 37 (K): 2.476 0.194 ----- ----- ----- 0.123 RESID 38 (F): -0.334 -0.053 ----- ----- ----- 0.003 RESID 39 (S): 1.500 -0.128 ----- ----- ----- -0.022 RESID 40 (R): 2.287 -0.183 ----- ----- ----- 0.016 RESID 41 (A): 1.521 -0.699 ----- ----- ----- 0.207 RESID 42 (G): 2.508 ----- ----- ----- ----- -0.178 RESID 43 (K): 2.469 -0.344 ----- ----- ----- 0.129 RESID 44 (I): -0.040 -0.105 ----- ----- ----- 0.087 RESID 45 (C): -1.127 0.801 ----- ----- ----- 0.696 RESID 46 (R): 4.966 -0.152 ----- ----- ----- 0.116 RESID 47 (I): 7.409 0.064 ----- ----- ----- 0.074 RESID 48 (A): 0.517 -0.334 ----- ----- ----- 0.962 RESID 49 (R): -1.448 0.080 ----- ----- ----- -1.144 RESID 50 (G): -2.852 ----- ----- ----- ----- -0.522 RESID 51 (D): 2.553 0.026 ----- ----- ----- 1.286 RESID 52 (W): -1.392 -0.164 ----- ----- ----- 0.602 RESID 53 (N): -4.987 -0.155 ----- ----- ----- -0.433 RESID 54 (D): -5.017 -0.022 ----- ----- ----- -0.583 RESID 55 (D): 1.108 0.105 ----- ----- ----- 0.301 RESID 56 (R): -2.345 0.748 ----- ----- ----- 0.009 RESID 57 (C): -4.021 0.426 ----- ----- ----- 0.376 RESID 58 (T): -6.084 0.405 ----- ----- ----- 1.066 RESID 59 (G): 2.380 ----- ----- ----- ----- 0.405 RESID 60 (Q): -1.711 0.074 ----- ----- ----- -0.443 RESID 61 (S): -4.763 -0.210 ----- ----- ----- -1.003 RESID 62 (A): -2.492 0.099 ----- ----- ----- 0.771 RESID 63 (D): -0.386 0.137 ----- ----- ----- 0.033 RESID 64 (C): -4.394 1.141 ----- ----- ----- 0.590 RESID 65 (P): ----- -0.115 ----- ----- ----- ----- RESID 66 (R): 0.222 0.064 ----- ----- ----- -0.147 RESID 67 (N): -2.643 -0.159 ----- ----- ----- -0.058 RESID 68 (G): 1.462 ----- ----- ----- ----- 1.043 RESID 69 (L): -0.894 0.036 ----- ----- ----- -0.321 RESID 70 (Y): -4.592 -0.048 ----- ----- ----- -0.334 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 65 Average Difference: 0.863 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 75 Average Difference: -0.087 +/- 0.331 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: 0.512 ppm Count: 65 Average Difference: -0.108 +/- 0.505 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 121.039 0.112 RESID 2 (K): H 8.253 8.253 7.894 0.359 RESID 3 (E): N 121.214 121.214 119.327 1.887 RESID 3 (E): HA 4.322 4.322 4.496 -0.174 RESID 3 (E): H 8.581 8.581 8.575 0.006 RESID 4 (C): N 119.597 119.597 118.687 0.910 RESID 4 (C): HA 4.975 4.975 4.669 0.306 RESID 4 (C): H 8.028 8.028 8.002 0.026 RESID 5 (D): N 119.597 119.597 123.749 -4.152 RESID 5 (D): HA 4.817 4.817 4.580 0.237 RESID 5 (D): H 8.690 8.690 8.835 -0.145 RESID 6 (C): N 112.573 112.573 115.881 -3.308 RESID 6 (C): HA 4.931 4.931 4.807 0.124 RESID 6 (C): H 6.888 6.888 7.873 -0.985 RESID 7 (S): N 119.349 119.349 117.162 2.187 RESID 7 (S): HA 4.226 4.226 4.538 -0.312 RESID 7 (S): H 9.584 9.584 8.823 0.761 RESID 8 (S): N 115.557 115.557 118.029 -2.472 RESID 8 (S): HA 5.137 5.137 4.918 0.219 RESID 8 (S): H 7.776 7.776 7.602 0.174 RESID 9 (P): HA 4.559 4.559 4.464 0.095 RESID 10 (E): N 116.738 116.738 117.029 -0.291 RESID 10 (E): HA 4.294 4.294 4.272 0.022 RESID 10 (E): H 8.165 8.165 8.225 -0.060 RESID 11 (N): N 120.592 120.592 119.087 1.505 RESID 11 (N): HA 4.794 4.794 4.788 0.006 RESID 11 (N): H 7.175 7.175 7.509 -0.334 RESID 12 (P): HA 4.704 4.704 4.480 0.224 RESID 13 (C): N 117.795 117.795 116.820 0.975 RESID 13 (C): HA 4.648 4.648 4.252 0.396 RESID 13 (C): H 8.847 8.847 8.146 0.701 RESID 14 (C): N 112.262 112.262 115.501 -3.239 RESID 14 (C): HA 5.056 5.056 5.047 0.009 RESID 14 (C): H 7.448 7.448 7.304 0.144 RESID 15 (D): N 121.027 121.027 123.656 -2.629 RESID 15 (D): HA 4.570 4.570 4.580 -0.010 RESID 15 (D): H 8.130 8.130 8.955 -0.825 RESID 16 (A): N 130.920 130.920 128.751 2.169 RESID 16 (A): HA 4.148 4.148 4.079 0.069 RESID 16 (A): H 8.915 8.915 8.486 0.429 RESID 17 (A): N 117.732 117.732 122.180 -4.448 RESID 17 (A): HA 4.361 4.361 4.167 0.194 RESID 17 (A): H 8.588 8.588 8.495 0.093 RESID 18 (T): N 105.299 105.299 109.871 -4.572 RESID 18 (T): HA 4.445 4.445 4.478 -0.033 RESID 18 (T): H 7.660 7.660 7.946 -0.286 RESID 19 (C): N 119.038 119.038 116.037 3.001 RESID 19 (C): HA 4.642 4.642 4.126 0.516 RESID 19 (C): H 8.520 8.520 7.535 0.985 RESID 20 (K): N 118.354 118.354 117.804 0.550 RESID 20 (K): HA 4.945 4.945 4.740 0.205 RESID 20 (K): H 7.878 7.878 7.311 0.567 RESID 21 (L): N 120.405 120.405 121.741 -1.336 RESID 21 (L): HA 4.285 4.285 4.304 -0.019 RESID 21 (L): H 9.127 9.127 8.839 0.288 RESID 22 (R): N 122.457 122.457 126.390 -3.933 RESID 22 (R): HA 4.448 4.448 4.389 0.059 RESID 22 (R): H 8.403 8.403 7.992 0.411 RESID 23 (P): HA 4.389 4.389 4.553 -0.164 RESID 24 (G): N 113.629 113.629 106.538 7.091 RESID 24 (G): H 8.752 8.752 8.310 0.442 RESID 25 (A): N 123.389 123.389 120.877 2.512 RESID 25 (A): HA 4.540 4.540 4.155 0.385 RESID 25 (A): H 7.857 7.857 7.285 0.572 RESID 26 (Q): N 117.396 117.396 119.319 -1.923 RESID 26 (Q): HA 4.113 4.113 4.164 -0.051 RESID 26 (Q): H 8.745 8.745 8.728 0.017 RESID 27 (C): N 113.256 113.256 116.505 -3.249 RESID 27 (C): HA 4.555 4.555 4.903 -0.348 RESID 27 (C): H 7.721 7.721 8.075 -0.354 RESID 28 (G): N 104.864 104.864 110.428 -5.564 RESID 28 (G): H 9.086 9.086 8.829 0.257 RESID 29 (E): N 118.034 118.034 118.519 -0.485 RESID 29 (E): HA 4.782 4.782 4.504 0.278 RESID 29 (E): H 7.762 7.762 7.494 0.268 RESID 30 (G): N 108.470 108.470 108.981 -0.511 RESID 30 (G): H 8.315 8.315 8.004 0.311 RESID 31 (L): N 120.903 120.903 121.235 -0.332 RESID 31 (L): HA 4.354 4.354 4.210 0.144 RESID 31 (L): H 8.895 8.895 8.390 0.505 RESID 32 (C): N 114.873 114.873 114.954 -0.081 RESID 32 (C): HA 5.108 5.108 4.484 0.624 RESID 32 (C): H 8.376 8.376 8.303 0.073 RESID 33 (C): N 121.151 121.151 120.632 0.519 RESID 33 (C): HA 5.291 5.291 5.442 -0.151 RESID 33 (C): H 7.291 7.291 7.931 -0.640 RESID 34 (E): N 128.487 128.487 124.079 4.408 RESID 34 (E): HA 4.682 4.682 4.509 0.173 RESID 34 (E): H 9.652 9.652 8.364 1.288 RESID 35 (Q): N 125.441 125.441 124.036 1.405 RESID 35 (Q): HA 3.999 3.999 3.990 0.009 RESID 35 (Q): H 9.373 9.373 9.189 0.184 RESID 36 (C): N 105.424 105.424 114.017 -8.593 RESID 36 (C): HA 4.801 4.801 4.264 0.537 RESID 36 (C): H 8.410 8.410 8.444 -0.034 RESID 37 (K): N 120.965 120.965 117.900 3.065 RESID 37 (K): HA 4.703 4.703 4.626 0.077 RESID 37 (K): H 7.939 7.939 8.003 -0.064 RESID 38 (F): N 119.722 119.722 120.873 -1.151 RESID 38 (F): HA 5.141 5.141 4.961 0.180 RESID 38 (F): H 8.192 8.192 8.567 -0.375 RESID 39 (S): N 121.524 121.524 121.083 0.441 RESID 39 (S): HA 4.274 4.274 4.370 -0.096 RESID 39 (S): H 8.963 8.963 8.820 0.143 RESID 40 (R): N 121.711 121.711 118.844 2.867 RESID 40 (R): HA 4.101 4.101 4.407 -0.306 RESID 40 (R): H 8.485 8.485 8.479 0.006 RESID 41 (A): N 123.576 123.576 121.221 2.355 RESID 41 (A): HA 3.724 3.724 4.470 -0.746 RESID 41 (A): H 8.417 8.417 8.370 0.047 RESID 42 (G): N 110.397 110.397 107.327 3.070 RESID 42 (G): H 8.520 8.520 8.536 -0.016 RESID 43 (K): N 122.643 122.643 120.459 2.184 RESID 43 (K): HA 4.149 4.149 4.641 -0.492 RESID 43 (K): H 7.441 7.441 7.332 0.109 RESID 44 (I): N 128.798 128.798 127.926 0.872 RESID 44 (I): HA 4.122 4.122 4.235 -0.113 RESID 44 (I): H 8.793 8.793 8.751 0.042 RESID 45 (C): N 123.700 123.700 123.342 0.358 RESID 45 (C): HA 5.172 5.172 4.625 0.547 RESID 45 (C): H 9.325 9.325 8.281 1.044 RESID 46 (R): N 123.265 123.265 119.288 3.977 RESID 46 (R): HA 4.442 4.442 4.605 -0.163 RESID 46 (R): H 7.475 7.475 7.386 0.089 RESID 47 (I): N 127.244 127.244 122.526 4.718 RESID 47 (I): HA 4.254 4.254 4.613 -0.359 RESID 47 (I): H 8.417 8.417 8.387 0.030 RESID 48 (A): N 130.660 130.660 130.047 0.613 RESID 48 (A): HA 4.245 4.245 4.596 -0.351 RESID 48 (A): H 9.322 9.322 9.522 -0.200 RESID 49 (R): N 120.778 120.778 123.856 -3.078 RESID 49 (R): HA 4.407 4.407 4.306 0.101 RESID 49 (R): H 8.042 8.042 9.129 -1.087 RESID 50 (G): N 109.278 109.278 110.973 -1.695 RESID 50 (G): H 7.380 7.380 7.784 -0.404 RESID 51 (D): N 121.835 121.835 118.722 3.113 RESID 51 (D): HA 4.601 4.601 4.683 -0.082 RESID 51 (D): H 8.103 8.103 6.958 1.145 RESID 52 (W): N 119.659 119.659 119.634 0.025 RESID 52 (W): HA 4.773 4.773 5.090 -0.317 RESID 52 (W): H 7.803 7.803 6.907 0.896 RESID 53 (N): N 117.297 117.297 120.348 -3.051 RESID 53 (N): HA 4.773 4.773 4.546 0.227 RESID 53 (N): H 8.212 8.212 8.497 -0.285 RESID 54 (D): N 119.908 119.908 122.549 -2.641 RESID 54 (D): HA 4.819 4.819 4.692 0.127 RESID 54 (D): H 8.090 8.090 8.408 -0.318 RESID 55 (D): N 121.524 121.524 120.218 1.306 RESID 55 (D): HA 5.023 5.023 4.548 0.475 RESID 55 (D): H 8.520 8.520 8.320 0.200 RESID 56 (R): N 119.970 119.970 122.688 -2.718 RESID 56 (R): HA 5.291 5.291 4.999 0.292 RESID 56 (R): H 8.533 8.533 8.389 0.144 RESID 57 (C): N 119.286 119.286 122.627 -3.341 RESID 57 (C): HA 4.856 4.856 4.285 0.571 RESID 57 (C): H 9.222 9.222 8.962 0.260 RESID 58 (T): N 113.194 113.194 114.797 -1.603 RESID 58 (T): HA 4.442 4.442 4.214 0.228 RESID 58 (T): H 10.048 10.048 8.922 1.126 RESID 59 (G): N 111.765 111.765 110.306 1.459 RESID 59 (G): H 8.458 8.458 8.479 -0.021 RESID 60 (Q): N 114.377 114.377 120.453 -6.076 RESID 60 (Q): HA 4.298 4.298 4.613 -0.315 RESID 60 (Q): H 7.857 7.857 7.739 0.118 RESID 61 (S): N 110.770 110.770 114.215 -3.445 RESID 61 (S): HA 3.880 3.880 4.385 -0.505 RESID 61 (S): H 6.540 6.540 7.441 -0.901 RESID 62 (A): N 125.565 125.565 126.950 -1.385 RESID 62 (A): HA 4.435 4.435 3.859 0.576 RESID 62 (A): H 8.936 8.936 8.166 0.770 RESID 63 (D): N 117.546 117.546 117.490 0.056 RESID 63 (D): HA 4.895 4.895 4.538 0.357 RESID 63 (D): H 8.117 8.117 7.910 0.207 RESID 64 (C): N 121.338 121.338 125.247 -3.909 RESID 64 (C): HA 5.441 5.441 4.684 0.757 RESID 64 (C): H 8.868 8.868 8.487 0.381 RESID 65 (P): HA 4.361 4.361 4.605 -0.244 RESID 66 (R): N 119.722 119.722 119.797 -0.075 RESID 66 (R): HA 4.532 4.532 4.327 0.205 RESID 66 (R): H 8.192 8.192 8.299 -0.107 RESID 67 (N): N 122.270 122.270 123.191 -0.921 RESID 67 (N): HA 4.656 4.656 4.802 -0.146 RESID 67 (N): H 8.656 8.656 8.766 -0.110 RESID 68 (G): N 110.024 110.024 107.837 2.187 RESID 68 (G): H 8.758 8.758 7.859 0.899 RESID 69 (L): N 120.841 120.841 118.780 2.061 RESID 69 (L): HA 4.207 4.207 4.320 -0.113 RESID 69 (L): H 7.632 7.632 7.658 -0.026 RESID 70 (Y): N 119.224 119.224 117.461 1.763 RESID 70 (Y): HA 4.608 4.608 4.820 -0.212 RESID 70 (Y): H 7.871 7.871 6.832 1.039 N HA C CA CB H RESID 3 (E): 1.887 -0.174 ----- ----- ----- 0.006 RESID 4 (C): 0.910 0.306 ----- ----- ----- 0.026 RESID 5 (D): -4.152 0.237 ----- ----- ----- -0.145 RESID 6 (C): -3.308 0.124 ----- ----- ----- -0.985 RESID 7 (S): 2.187 -0.312 ----- ----- ----- 0.761 RESID 8 (S): -2.472 0.219 ----- ----- ----- 0.174 RESID 9 (P): ----- 0.095 ----- ----- ----- ----- RESID 10 (E): -0.291 0.022 ----- ----- ----- -0.060 RESID 11 (N): 1.505 0.006 ----- ----- ----- -0.334 RESID 12 (P): ----- 0.224 ----- ----- ----- ----- RESID 13 (C): 0.975 0.396 ----- ----- ----- 0.701 RESID 14 (C): -3.239 0.009 ----- ----- ----- 0.144 RESID 15 (D): -2.629 -0.010 ----- ----- ----- -0.825 RESID 16 (A): 2.169 0.069 ----- ----- ----- 0.429 RESID 17 (A): -4.448 0.194 ----- ----- ----- 0.093 RESID 18 (T): -4.572 -0.033 ----- ----- ----- -0.286 RESID 19 (C): 3.001 0.516 ----- ----- ----- 0.985 RESID 20 (K): 0.550 0.205 ----- ----- ----- 0.567 RESID 21 (L): -1.336 -0.019 ----- ----- ----- 0.288 RESID 22 (R): -3.933 0.059 ----- ----- ----- 0.411 RESID 23 (P): ----- -0.164 ----- ----- ----- ----- RESID 24 (G): 7.091 ----- ----- ----- ----- 0.442 RESID 25 (A): 2.512 0.385 ----- ----- ----- 0.572 RESID 26 (Q): -1.923 -0.051 ----- ----- ----- 0.017 RESID 27 (C): -3.249 -0.348 ----- ----- ----- -0.354 RESID 28 (G): -5.564 ----- ----- ----- ----- 0.257 RESID 29 (E): -0.485 0.278 ----- ----- ----- 0.268 RESID 30 (G): -0.511 ----- ----- ----- ----- 0.311 RESID 31 (L): -0.332 0.144 ----- ----- ----- 0.505 RESID 32 (C): -0.081 0.624 ----- ----- ----- 0.073 RESID 33 (C): 0.519 -0.151 ----- ----- ----- -0.640 RESID 34 (E): 4.408 0.173 ----- ----- ----- 1.288 RESID 35 (Q): 1.405 0.009 ----- ----- ----- 0.184 RESID 36 (C): -8.593 0.537 ----- ----- ----- -0.034 RESID 37 (K): 3.065 0.077 ----- ----- ----- -0.064 RESID 38 (F): -1.151 0.180 ----- ----- ----- -0.375 RESID 39 (S): 0.441 -0.096 ----- ----- ----- 0.143 RESID 40 (R): 2.867 -0.306 ----- ----- ----- 0.006 RESID 41 (A): 2.355 -0.746 ----- ----- ----- 0.047 RESID 42 (G): 3.070 ----- ----- ----- ----- -0.016 RESID 43 (K): 2.184 -0.492 ----- ----- ----- 0.109 RESID 44 (I): 0.872 -0.113 ----- ----- ----- 0.042 RESID 45 (C): 0.358 0.547 ----- ----- ----- 1.044 RESID 46 (R): 3.977 -0.163 ----- ----- ----- 0.089 RESID 47 (I): 4.718 -0.359 ----- ----- ----- 0.030 RESID 48 (A): 0.613 -0.351 ----- ----- ----- -0.200 RESID 49 (R): -3.078 0.101 ----- ----- ----- -1.087 RESID 50 (G): -1.695 ----- ----- ----- ----- -0.404 RESID 51 (D): 3.113 -0.082 ----- ----- ----- 1.145 RESID 52 (W): 0.025 -0.317 ----- ----- ----- 0.896 RESID 53 (N): -3.051 0.227 ----- ----- ----- -0.285 RESID 54 (D): -2.641 0.127 ----- ----- ----- -0.318 RESID 55 (D): 1.306 0.475 ----- ----- ----- 0.200 RESID 56 (R): -2.718 0.292 ----- ----- ----- 0.144 RESID 57 (C): -3.341 0.571 ----- ----- ----- 0.260 RESID 58 (T): -1.603 0.228 ----- ----- ----- 1.126 RESID 59 (G): 1.459 ----- ----- ----- ----- -0.021 RESID 60 (Q): -6.076 -0.315 ----- ----- ----- 0.118 RESID 61 (S): -3.445 -0.505 ----- ----- ----- -0.901 RESID 62 (A): -1.385 0.576 ----- ----- ----- 0.770 RESID 63 (D): 0.056 0.357 ----- ----- ----- 0.207 RESID 64 (C): -3.909 0.757 ----- ----- ----- 0.381 RESID 65 (P): ----- -0.244 ----- ----- ----- ----- RESID 66 (R): -0.075 0.205 ----- ----- ----- -0.107 RESID 67 (N): -0.921 -0.146 ----- ----- ----- -0.110 RESID 68 (G): 2.187 ----- ----- ----- ----- 0.899 RESID 69 (L): 2.061 -0.113 ----- ----- ----- -0.026 RESID 70 (Y): 1.763 -0.212 ----- ----- ----- 1.039 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 65 Average Difference: 0.315 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 75 Average Difference: -0.103 +/- 0.346 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: 0.526 ppm Count: 65 Average Difference: -0.153 +/- 0.507 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.864 0.287 RESID 2 (K): H 8.253 8.253 8.458 -0.205 RESID 3 (E): N 121.214 121.214 117.826 3.388 RESID 3 (E): HA 4.322 4.322 4.443 -0.121 RESID 3 (E): H 8.581 8.581 7.886 0.695 RESID 4 (C): N 119.597 119.597 118.729 0.868 RESID 4 (C): HA 4.975 4.975 4.861 0.114 RESID 4 (C): H 8.028 8.028 7.848 0.180 RESID 5 (D): N 119.597 119.597 125.255 -5.658 RESID 5 (D): HA 4.817 4.817 4.569 0.248 RESID 5 (D): H 8.690 8.690 8.910 -0.220 RESID 6 (C): N 112.573 112.573 113.169 -0.596 RESID 6 (C): HA 4.931 4.931 5.047 -0.116 RESID 6 (C): H 6.888 6.888 7.676 -0.788 RESID 7 (S): N 119.349 119.349 114.353 4.996 RESID 7 (S): HA 4.226 4.226 4.546 -0.320 RESID 7 (S): H 9.584 9.584 8.900 0.684 RESID 8 (S): N 115.557 115.557 119.212 -3.655 RESID 8 (S): HA 5.137 5.137 4.860 0.277 RESID 8 (S): H 7.776 7.776 7.827 -0.051 RESID 9 (P): HA 4.559 4.559 4.491 0.068 RESID 10 (E): N 116.738 116.738 118.063 -1.325 RESID 10 (E): HA 4.294 4.294 4.143 0.151 RESID 10 (E): H 8.165 8.165 8.420 -0.255 RESID 11 (N): N 120.592 120.592 118.114 2.478 RESID 11 (N): HA 4.794 4.794 4.729 0.065 RESID 11 (N): H 7.175 7.175 8.055 -0.880 RESID 12 (P): HA 4.704 4.704 4.565 0.139 RESID 13 (C): N 117.795 117.795 115.689 2.106 RESID 13 (C): HA 4.648 4.648 4.255 0.393 RESID 13 (C): H 8.847 8.847 8.739 0.108 RESID 14 (C): N 112.262 112.262 114.380 -2.118 RESID 14 (C): HA 5.056 5.056 5.111 -0.055 RESID 14 (C): H 7.448 7.448 7.461 -0.013 RESID 15 (D): N 121.027 121.027 120.798 0.229 RESID 15 (D): HA 4.570 4.570 4.752 -0.182 RESID 15 (D): H 8.130 8.130 8.864 -0.734 RESID 16 (A): N 130.920 130.920 128.809 2.111 RESID 16 (A): HA 4.148 4.148 4.083 0.065 RESID 16 (A): H 8.915 8.915 8.718 0.197 RESID 17 (A): N 117.732 117.732 122.153 -4.421 RESID 17 (A): HA 4.361 4.361 4.143 0.218 RESID 17 (A): H 8.588 8.588 8.176 0.412 RESID 18 (T): N 105.299 105.299 109.295 -3.996 RESID 18 (T): HA 4.445 4.445 4.445 0.000 RESID 18 (T): H 7.660 7.660 7.834 -0.174 RESID 19 (C): N 119.038 119.038 116.910 2.128 RESID 19 (C): HA 4.642 4.642 4.169 0.473 RESID 19 (C): H 8.520 8.520 8.254 0.266 RESID 20 (K): N 118.354 118.354 118.004 0.350 RESID 20 (K): HA 4.945 4.945 4.552 0.393 RESID 20 (K): H 7.878 7.878 7.302 0.576 RESID 21 (L): N 120.405 120.405 121.664 -1.259 RESID 21 (L): HA 4.285 4.285 4.441 -0.156 RESID 21 (L): H 9.127 9.127 8.596 0.531 RESID 22 (R): N 122.457 122.457 126.124 -3.667 RESID 22 (R): HA 4.448 4.448 4.456 -0.008 RESID 22 (R): H 8.403 8.403 7.985 0.418 RESID 23 (P): HA 4.389 4.389 4.548 -0.159 RESID 24 (G): N 113.629 113.629 107.063 6.566 RESID 24 (G): H 8.752 8.752 8.536 0.216 RESID 25 (A): N 123.389 123.389 124.384 -0.995 RESID 25 (A): HA 4.540 4.540 4.444 0.096 RESID 25 (A): H 7.857 7.857 8.506 -0.649 RESID 26 (Q): N 117.396 117.396 117.057 0.339 RESID 26 (Q): HA 4.113 4.113 4.356 -0.243 RESID 26 (Q): H 8.745 8.745 8.318 0.427 RESID 27 (C): N 113.256 113.256 111.273 1.983 RESID 27 (C): HA 4.555 4.555 4.651 -0.096 RESID 27 (C): H 7.721 7.721 7.551 0.170 RESID 28 (G): N 104.864 104.864 108.131 -3.267 RESID 28 (G): H 9.086 9.086 8.576 0.510 RESID 29 (E): N 118.034 118.034 118.070 -0.036 RESID 29 (E): HA 4.782 4.782 4.561 0.221 RESID 29 (E): H 7.762 7.762 7.746 0.016 RESID 30 (G): N 108.470 108.470 108.260 0.210 RESID 30 (G): H 8.315 8.315 8.129 0.186 RESID 31 (L): N 120.903 120.903 119.572 1.331 RESID 31 (L): HA 4.354 4.354 4.467 -0.113 RESID 31 (L): H 8.895 8.895 8.261 0.634 RESID 32 (C): N 114.873 114.873 117.690 -2.817 RESID 32 (C): HA 5.108 5.108 4.534 0.574 RESID 32 (C): H 8.376 8.376 8.643 -0.267 RESID 33 (C): N 121.151 121.151 121.852 -0.701 RESID 33 (C): HA 5.291 5.291 5.228 0.063 RESID 33 (C): H 7.291 7.291 8.048 -0.757 RESID 34 (E): N 128.487 128.487 128.246 0.241 RESID 34 (E): HA 4.682 4.682 4.649 0.033 RESID 34 (E): H 9.652 9.652 8.991 0.661 RESID 35 (Q): N 125.441 125.441 124.004 1.437 RESID 35 (Q): HA 3.999 3.999 3.890 0.109 RESID 35 (Q): H 9.373 9.373 9.107 0.266 RESID 36 (C): N 105.424 105.424 109.638 -4.214 RESID 36 (C): HA 4.801 4.801 4.095 0.706 RESID 36 (C): H 8.410 8.410 8.504 -0.094 RESID 37 (K): N 120.965 120.965 117.599 3.366 RESID 37 (K): HA 4.703 4.703 4.454 0.249 RESID 37 (K): H 7.939 7.939 7.412 0.527 RESID 38 (F): N 119.722 119.722 119.453 0.269 RESID 38 (F): HA 5.141 5.141 4.708 0.433 RESID 38 (F): H 8.192 8.192 8.560 -0.368 RESID 39 (S): N 121.524 121.524 120.945 0.579 RESID 39 (S): HA 4.274 4.274 4.322 -0.048 RESID 39 (S): H 8.963 8.963 9.056 -0.093 RESID 40 (R): N 121.711 121.711 120.347 1.364 RESID 40 (R): HA 4.101 4.101 4.508 -0.407 RESID 40 (R): H 8.485 8.485 8.406 0.079 RESID 41 (A): N 123.576 123.576 122.620 0.956 RESID 41 (A): HA 3.724 3.724 4.353 -0.629 RESID 41 (A): H 8.417 8.417 8.315 0.102 RESID 42 (G): N 110.397 110.397 108.674 1.723 RESID 42 (G): H 8.520 8.520 8.889 -0.369 RESID 43 (K): N 122.643 122.643 120.104 2.539 RESID 43 (K): HA 4.149 4.149 4.544 -0.395 RESID 43 (K): H 7.441 7.441 7.366 0.075 RESID 44 (I): N 128.798 128.798 129.095 -0.297 RESID 44 (I): HA 4.122 4.122 4.379 -0.257 RESID 44 (I): H 8.793 8.793 8.761 0.032 RESID 45 (C): N 123.700 123.700 124.937 -1.237 RESID 45 (C): HA 5.172 5.172 4.737 0.435 RESID 45 (C): H 9.325 9.325 8.545 0.780 RESID 46 (R): N 123.265 123.265 118.474 4.791 RESID 46 (R): HA 4.442 4.442 4.507 -0.065 RESID 46 (R): H 7.475 7.475 7.468 0.007 RESID 47 (I): N 127.244 127.244 122.617 4.627 RESID 47 (I): HA 4.254 4.254 4.168 0.086 RESID 47 (I): H 8.417 8.417 8.329 0.088 RESID 48 (A): N 130.660 130.660 129.786 0.874 RESID 48 (A): HA 4.245 4.245 4.485 -0.240 RESID 48 (A): H 9.322 9.322 8.291 1.031 RESID 49 (R): N 120.778 120.778 124.313 -3.535 RESID 49 (R): HA 4.407 4.407 4.167 0.240 RESID 49 (R): H 8.042 8.042 9.078 -1.036 RESID 50 (G): N 109.278 109.278 112.207 -2.929 RESID 50 (G): H 7.380 7.380 8.390 -1.010 RESID 51 (D): N 121.835 121.835 118.691 3.144 RESID 51 (D): HA 4.601 4.601 4.578 0.023 RESID 51 (D): H 8.103 8.103 6.656 1.447 RESID 52 (W): N 119.659 119.659 119.094 0.565 RESID 52 (W): HA 4.773 4.773 5.060 -0.287 RESID 52 (W): H 7.803 7.803 7.269 0.534 RESID 53 (N): N 117.297 117.297 120.036 -2.739 RESID 53 (N): HA 4.773 4.773 4.913 -0.140 RESID 53 (N): H 8.212 8.212 8.951 -0.739 RESID 54 (D): N 119.908 119.908 118.200 1.708 RESID 54 (D): HA 4.819 4.819 4.778 0.041 RESID 54 (D): H 8.090 8.090 8.469 -0.379 RESID 55 (D): N 121.524 121.524 118.651 2.873 RESID 55 (D): HA 5.023 5.023 4.942 0.081 RESID 55 (D): H 8.520 8.520 8.142 0.378 RESID 56 (R): N 119.970 119.970 122.245 -2.275 RESID 56 (R): HA 5.291 5.291 4.770 0.521 RESID 56 (R): H 8.533 8.533 8.516 0.017 RESID 57 (C): N 119.286 119.286 123.396 -4.110 RESID 57 (C): HA 4.856 4.856 4.337 0.519 RESID 57 (C): H 9.222 9.222 8.832 0.390 RESID 58 (T): N 113.194 113.194 120.341 -7.147 RESID 58 (T): HA 4.442 4.442 4.157 0.285 RESID 58 (T): H 10.048 10.048 8.817 1.231 RESID 59 (G): N 111.765 111.765 109.207 2.558 RESID 59 (G): H 8.458 8.458 7.550 0.908 RESID 60 (Q): N 114.377 114.377 117.001 -2.624 RESID 60 (Q): HA 4.298 4.298 4.144 0.154 RESID 60 (Q): H 7.857 7.857 8.150 -0.293 RESID 61 (S): N 110.770 110.770 114.291 -3.521 RESID 61 (S): HA 3.880 3.880 4.130 -0.250 RESID 61 (S): H 6.540 6.540 7.264 -0.724 RESID 62 (A): N 125.565 125.565 127.560 -1.995 RESID 62 (A): HA 4.435 4.435 4.476 -0.041 RESID 62 (A): H 8.936 8.936 8.583 0.353 RESID 63 (D): N 117.546 117.546 119.366 -1.820 RESID 63 (D): HA 4.895 4.895 4.698 0.197 RESID 63 (D): H 8.117 8.117 8.025 0.092 RESID 64 (C): N 121.338 121.338 124.427 -3.089 RESID 64 (C): HA 5.441 5.441 4.319 1.122 RESID 64 (C): H 8.868 8.868 8.526 0.342 RESID 65 (P): HA 4.361 4.361 4.435 -0.074 RESID 66 (R): N 119.722 119.722 124.288 -4.566 RESID 66 (R): HA 4.532 4.532 4.324 0.208 RESID 66 (R): H 8.192 8.192 8.479 -0.287 RESID 67 (N): N 122.270 122.270 124.803 -2.533 RESID 67 (N): HA 4.656 4.656 4.840 -0.184 RESID 67 (N): H 8.656 8.656 8.533 0.123 RESID 68 (G): N 110.024 110.024 108.139 1.885 RESID 68 (G): H 8.758 8.758 7.951 0.807 RESID 69 (L): N 120.841 120.841 119.814 1.027 RESID 69 (L): HA 4.207 4.207 4.414 -0.207 RESID 69 (L): H 7.632 7.632 7.655 -0.023 RESID 70 (Y): N 119.224 119.224 117.262 1.962 RESID 70 (Y): HA 4.608 4.608 4.709 -0.101 RESID 70 (Y): H 7.871 7.871 7.288 0.583 N HA C CA CB H RESID 3 (E): 3.388 -0.121 ----- ----- ----- 0.695 RESID 4 (C): 0.868 0.114 ----- ----- ----- 0.180 RESID 5 (D): -5.658 0.248 ----- ----- ----- -0.220 RESID 6 (C): -0.596 -0.116 ----- ----- ----- -0.788 RESID 7 (S): 4.996 -0.320 ----- ----- ----- 0.684 RESID 8 (S): -3.655 0.277 ----- ----- ----- -0.051 RESID 9 (P): ----- 0.068 ----- ----- ----- ----- RESID 10 (E): -1.325 0.151 ----- ----- ----- -0.255 RESID 11 (N): 2.478 0.065 ----- ----- ----- -0.880 RESID 12 (P): ----- 0.139 ----- ----- ----- ----- RESID 13 (C): 2.106 0.393 ----- ----- ----- 0.108 RESID 14 (C): -2.118 -0.055 ----- ----- ----- -0.013 RESID 15 (D): 0.229 -0.182 ----- ----- ----- -0.734 RESID 16 (A): 2.111 0.065 ----- ----- ----- 0.197 RESID 17 (A): -4.421 0.218 ----- ----- ----- 0.412 RESID 18 (T): -3.996 0.000 ----- ----- ----- -0.174 RESID 19 (C): 2.128 0.473 ----- ----- ----- 0.266 RESID 20 (K): 0.350 0.393 ----- ----- ----- 0.576 RESID 21 (L): -1.259 -0.156 ----- ----- ----- 0.531 RESID 22 (R): -3.667 -0.008 ----- ----- ----- 0.418 RESID 23 (P): ----- -0.159 ----- ----- ----- ----- RESID 24 (G): 6.566 ----- ----- ----- ----- 0.216 RESID 25 (A): -0.995 0.096 ----- ----- ----- -0.649 RESID 26 (Q): 0.339 -0.243 ----- ----- ----- 0.427 RESID 27 (C): 1.983 -0.096 ----- ----- ----- 0.170 RESID 28 (G): -3.267 ----- ----- ----- ----- 0.510 RESID 29 (E): -0.036 0.221 ----- ----- ----- 0.016 RESID 30 (G): 0.210 ----- ----- ----- ----- 0.186 RESID 31 (L): 1.331 -0.113 ----- ----- ----- 0.634 RESID 32 (C): -2.817 0.574 ----- ----- ----- -0.267 RESID 33 (C): -0.701 0.063 ----- ----- ----- -0.757 RESID 34 (E): 0.241 0.033 ----- ----- ----- 0.661 RESID 35 (Q): 1.437 0.109 ----- ----- ----- 0.266 RESID 36 (C): -4.214 0.706 ----- ----- ----- -0.094 RESID 37 (K): 3.366 0.249 ----- ----- ----- 0.527 RESID 38 (F): 0.269 0.433 ----- ----- ----- -0.368 RESID 39 (S): 0.579 -0.048 ----- ----- ----- -0.093 RESID 40 (R): 1.364 -0.407 ----- ----- ----- 0.079 RESID 41 (A): 0.956 -0.629 ----- ----- ----- 0.102 RESID 42 (G): 1.723 ----- ----- ----- ----- -0.369 RESID 43 (K): 2.539 -0.395 ----- ----- ----- 0.075 RESID 44 (I): -0.297 -0.257 ----- ----- ----- 0.032 RESID 45 (C): -1.237 0.435 ----- ----- ----- 0.780 RESID 46 (R): 4.791 -0.065 ----- ----- ----- 0.007 RESID 47 (I): 4.627 0.086 ----- ----- ----- 0.088 RESID 48 (A): 0.874 -0.240 ----- ----- ----- 1.031 RESID 49 (R): -3.535 0.240 ----- ----- ----- -1.036 RESID 50 (G): -2.929 ----- ----- ----- ----- -1.010 RESID 51 (D): 3.144 0.023 ----- ----- ----- 1.447 RESID 52 (W): 0.565 -0.287 ----- ----- ----- 0.534 RESID 53 (N): -2.739 -0.140 ----- ----- ----- -0.739 RESID 54 (D): 1.708 0.041 ----- ----- ----- -0.379 RESID 55 (D): 2.873 0.081 ----- ----- ----- 0.378 RESID 56 (R): -2.275 0.521 ----- ----- ----- 0.017 RESID 57 (C): -4.110 0.519 ----- ----- ----- 0.390 RESID 58 (T): -7.147 0.285 ----- ----- ----- 1.231 RESID 59 (G): 2.558 ----- ----- ----- ----- 0.908 RESID 60 (Q): -2.624 0.154 ----- ----- ----- -0.293 RESID 61 (S): -3.521 -0.250 ----- ----- ----- -0.724 RESID 62 (A): -1.995 -0.041 ----- ----- ----- 0.353 RESID 63 (D): -1.820 0.197 ----- ----- ----- 0.092 RESID 64 (C): -3.089 1.122 ----- ----- ----- 0.342 RESID 65 (P): ----- -0.074 ----- ----- ----- ----- RESID 66 (R): -4.566 0.208 ----- ----- ----- -0.287 RESID 67 (N): -2.533 -0.184 ----- ----- ----- 0.123 RESID 68 (G): 1.885 ----- ----- ----- ----- 0.807 RESID 69 (L): 1.027 -0.207 ----- ----- ----- -0.023 RESID 70 (Y): 1.962 -0.101 ----- ----- ----- 0.583 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 65 Average Difference: 0.235 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 75 Average Difference: -0.090 +/- 0.348 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: 0.537 ppm Count: 65 Average Difference: -0.103 +/- 0.531 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 119.725 1.426 RESID 2 (K): H 8.253 8.253 8.361 -0.108 RESID 3 (E): N 121.214 121.214 116.261 4.953 RESID 3 (E): HA 4.322 4.322 4.382 -0.060 RESID 3 (E): H 8.581 8.581 8.116 0.465 RESID 4 (C): N 119.597 119.597 118.652 0.945 RESID 4 (C): HA 4.975 4.975 4.761 0.214 RESID 4 (C): H 8.028 8.028 7.703 0.325 RESID 5 (D): N 119.597 119.597 125.440 -5.843 RESID 5 (D): HA 4.817 4.817 5.080 -0.263 RESID 5 (D): H 8.690 8.690 9.156 -0.466 RESID 6 (C): N 112.573 112.573 116.429 -3.856 RESID 6 (C): HA 4.931 4.931 4.835 0.096 RESID 6 (C): H 6.888 6.888 7.648 -0.760 RESID 7 (S): N 119.349 119.349 116.750 2.599 RESID 7 (S): HA 4.226 4.226 4.462 -0.236 RESID 7 (S): H 9.584 9.584 8.526 1.058 RESID 8 (S): N 115.557 115.557 118.287 -2.730 RESID 8 (S): HA 5.137 5.137 4.899 0.238 RESID 8 (S): H 7.776 7.776 7.795 -0.019 RESID 9 (P): HA 4.559 4.559 4.397 0.162 RESID 10 (E): N 116.738 116.738 117.937 -1.199 RESID 10 (E): HA 4.294 4.294 4.306 -0.012 RESID 10 (E): H 8.165 8.165 8.204 -0.039 RESID 11 (N): N 120.592 120.592 119.460 1.132 RESID 11 (N): HA 4.794 4.794 4.969 -0.175 RESID 11 (N): H 7.175 7.175 7.528 -0.353 RESID 12 (P): HA 4.704 4.704 4.556 0.148 RESID 13 (C): N 117.795 117.795 115.558 2.237 RESID 13 (C): HA 4.648 4.648 4.503 0.145 RESID 13 (C): H 8.847 8.847 9.247 -0.400 RESID 14 (C): N 112.262 112.262 116.071 -3.809 RESID 14 (C): HA 5.056 5.056 4.737 0.319 RESID 14 (C): H 7.448 7.448 7.519 -0.071 RESID 15 (D): N 121.027 121.027 120.896 0.131 RESID 15 (D): HA 4.570 4.570 4.876 -0.306 RESID 15 (D): H 8.130 8.130 8.883 -0.753 RESID 16 (A): N 130.920 130.920 129.035 1.885 RESID 16 (A): HA 4.148 4.148 4.099 0.049 RESID 16 (A): H 8.915 8.915 8.602 0.313 RESID 17 (A): N 117.732 117.732 120.437 -2.705 RESID 17 (A): HA 4.361 4.361 4.081 0.280 RESID 17 (A): H 8.588 8.588 8.401 0.187 RESID 18 (T): N 105.299 105.299 106.006 -0.707 RESID 18 (T): HA 4.445 4.445 4.257 0.188 RESID 18 (T): H 7.660 7.660 7.554 0.106 RESID 19 (C): N 119.038 119.038 120.941 -1.903 RESID 19 (C): HA 4.642 4.642 4.108 0.534 RESID 19 (C): H 8.520 8.520 8.572 -0.052 RESID 20 (K): N 118.354 118.354 118.170 0.184 RESID 20 (K): HA 4.945 4.945 4.768 0.177 RESID 20 (K): H 7.878 7.878 7.651 0.227 RESID 21 (L): N 120.405 120.405 121.218 -0.813 RESID 21 (L): HA 4.285 4.285 4.325 -0.040 RESID 21 (L): H 9.127 9.127 8.479 0.648 RESID 22 (R): N 122.457 122.457 126.594 -4.137 RESID 22 (R): HA 4.448 4.448 4.399 0.049 RESID 22 (R): H 8.403 8.403 8.178 0.225 RESID 23 (P): HA 4.389 4.389 4.479 -0.090 RESID 24 (G): N 113.629 113.629 107.725 5.904 RESID 24 (G): H 8.752 8.752 8.370 0.382 RESID 25 (A): N 123.389 123.389 121.600 1.789 RESID 25 (A): HA 4.540 4.540 4.214 0.326 RESID 25 (A): H 7.857 7.857 7.328 0.529 RESID 26 (Q): N 117.396 117.396 116.446 0.950 RESID 26 (Q): HA 4.113 4.113 4.381 -0.268 RESID 26 (Q): H 8.745 8.745 8.362 0.383 RESID 27 (C): N 113.256 113.256 111.403 1.853 RESID 27 (C): HA 4.555 4.555 4.632 -0.077 RESID 27 (C): H 7.721 7.721 7.161 0.560 RESID 28 (G): N 104.864 104.864 108.236 -3.372 RESID 28 (G): H 9.086 9.086 8.692 0.394 RESID 29 (E): N 118.034 118.034 117.748 0.286 RESID 29 (E): HA 4.782 4.782 4.552 0.230 RESID 29 (E): H 7.762 7.762 7.668 0.094 RESID 30 (G): N 108.470 108.470 106.850 1.620 RESID 30 (G): H 8.315 8.315 8.208 0.107 RESID 31 (L): N 120.903 120.903 121.119 -0.216 RESID 31 (L): HA 4.354 4.354 4.338 0.016 RESID 31 (L): H 8.895 8.895 8.520 0.375 RESID 32 (C): N 114.873 114.873 117.950 -3.077 RESID 32 (C): HA 5.108 5.108 4.671 0.437 RESID 32 (C): H 8.376 8.376 8.826 -0.450 RESID 33 (C): N 121.151 121.151 121.766 -0.615 RESID 33 (C): HA 5.291 5.291 5.201 0.090 RESID 33 (C): H 7.291 7.291 8.105 -0.814 RESID 34 (E): N 128.487 128.487 129.532 -1.045 RESID 34 (E): HA 4.682 4.682 4.595 0.087 RESID 34 (E): H 9.652 9.652 9.142 0.510 RESID 35 (Q): N 125.441 125.441 123.801 1.640 RESID 35 (Q): HA 3.999 3.999 3.997 0.002 RESID 35 (Q): H 9.373 9.373 9.082 0.291 RESID 36 (C): N 105.424 105.424 110.741 -5.317 RESID 36 (C): HA 4.801 4.801 4.209 0.592 RESID 36 (C): H 8.410 8.410 8.465 -0.055 RESID 37 (K): N 120.965 120.965 117.756 3.209 RESID 37 (K): HA 4.703 4.703 4.469 0.234 RESID 37 (K): H 7.939 7.939 7.385 0.554 RESID 38 (F): N 119.722 119.722 119.975 -0.253 RESID 38 (F): HA 5.141 5.141 4.858 0.283 RESID 38 (F): H 8.192 8.192 8.527 -0.335 RESID 39 (S): N 121.524 121.524 120.542 0.982 RESID 39 (S): HA 4.274 4.274 4.373 -0.099 RESID 39 (S): H 8.963 8.963 9.198 -0.235 RESID 40 (R): N 121.711 121.711 117.634 4.077 RESID 40 (R): HA 4.101 4.101 4.553 -0.452 RESID 40 (R): H 8.485 8.485 8.196 0.289 RESID 41 (A): N 123.576 123.576 122.115 1.461 RESID 41 (A): HA 3.724 3.724 4.331 -0.607 RESID 41 (A): H 8.417 8.417 8.079 0.338 RESID 42 (G): N 110.397 110.397 108.363 2.034 RESID 42 (G): H 8.520 8.520 8.782 -0.262 RESID 43 (K): N 122.643 122.643 120.101 2.542 RESID 43 (K): HA 4.149 4.149 4.492 -0.343 RESID 43 (K): H 7.441 7.441 7.324 0.117 RESID 44 (I): N 128.798 128.798 129.185 -0.387 RESID 44 (I): HA 4.122 4.122 4.283 -0.161 RESID 44 (I): H 8.793 8.793 8.676 0.117 RESID 45 (C): N 123.700 123.700 125.149 -1.449 RESID 45 (C): HA 5.172 5.172 4.634 0.538 RESID 45 (C): H 9.325 9.325 8.632 0.693 RESID 46 (R): N 123.265 123.265 118.630 4.635 RESID 46 (R): HA 4.442 4.442 4.618 -0.176 RESID 46 (R): H 7.475 7.475 7.420 0.055 RESID 47 (I): N 127.244 127.244 118.888 8.356 RESID 47 (I): HA 4.254 4.254 4.558 -0.304 RESID 47 (I): H 8.417 8.417 8.357 0.060 RESID 48 (A): N 130.660 130.660 130.176 0.484 RESID 48 (A): HA 4.245 4.245 4.397 -0.152 RESID 48 (A): H 9.322 9.322 8.556 0.766 RESID 49 (R): N 120.778 120.778 118.026 2.752 RESID 49 (R): HA 4.407 4.407 4.508 -0.101 RESID 49 (R): H 8.042 8.042 8.650 -0.608 RESID 50 (G): N 109.278 109.278 108.517 0.761 RESID 50 (G): H 7.380 7.380 6.781 0.599 RESID 51 (D): N 121.835 121.835 118.988 2.847 RESID 51 (D): HA 4.601 4.601 4.266 0.335 RESID 51 (D): H 8.103 8.103 8.261 -0.158 RESID 52 (W): N 119.659 119.659 117.325 2.334 RESID 52 (W): HA 4.773 4.773 4.869 -0.096 RESID 52 (W): H 7.803 7.803 6.297 1.506 RESID 53 (N): N 117.297 117.297 119.395 -2.098 RESID 53 (N): HA 4.773 4.773 4.534 0.239 RESID 53 (N): H 8.212 8.212 8.536 -0.324 RESID 54 (D): N 119.908 119.908 119.396 0.512 RESID 54 (D): HA 4.819 4.819 4.679 0.140 RESID 54 (D): H 8.090 8.090 8.368 -0.278 RESID 55 (D): N 121.524 121.524 120.002 1.522 RESID 55 (D): HA 5.023 5.023 4.971 0.052 RESID 55 (D): H 8.520 8.520 8.302 0.218 RESID 56 (R): N 119.970 119.970 122.139 -2.169 RESID 56 (R): HA 5.291 5.291 4.589 0.702 RESID 56 (R): H 8.533 8.533 8.485 0.048 RESID 57 (C): N 119.286 119.286 121.942 -2.656 RESID 57 (C): HA 4.856 4.856 4.421 0.435 RESID 57 (C): H 9.222 9.222 8.721 0.501 RESID 58 (T): N 113.194 113.194 117.634 -4.440 RESID 58 (T): HA 4.442 4.442 4.170 0.272 RESID 58 (T): H 10.048 10.048 9.004 1.044 RESID 59 (G): N 111.765 111.765 109.768 1.997 RESID 59 (G): H 8.458 8.458 7.899 0.559 RESID 60 (Q): N 114.377 114.377 117.492 -3.115 RESID 60 (Q): HA 4.298 4.298 4.091 0.207 RESID 60 (Q): H 7.857 7.857 8.231 -0.374 RESID 61 (S): N 110.770 110.770 115.183 -4.413 RESID 61 (S): HA 3.880 3.880 4.169 -0.289 RESID 61 (S): H 6.540 6.540 7.632 -1.092 RESID 62 (A): N 125.565 125.565 127.863 -2.298 RESID 62 (A): HA 4.435 4.435 4.367 0.068 RESID 62 (A): H 8.936 8.936 8.845 0.091 RESID 63 (D): N 117.546 117.546 115.289 2.257 RESID 63 (D): HA 4.895 4.895 4.606 0.289 RESID 63 (D): H 8.117 8.117 7.896 0.221 RESID 64 (C): N 121.338 121.338 120.578 0.760 RESID 64 (C): HA 5.441 5.441 4.874 0.567 RESID 64 (C): H 8.868 8.868 8.436 0.432 RESID 65 (P): HA 4.361 4.361 4.494 -0.133 RESID 66 (R): N 119.722 119.722 119.273 0.449 RESID 66 (R): HA 4.532 4.532 4.490 0.042 RESID 66 (R): H 8.192 8.192 8.386 -0.194 RESID 67 (N): N 122.270 122.270 123.065 -0.795 RESID 67 (N): HA 4.656 4.656 4.861 -0.205 RESID 67 (N): H 8.656 8.656 8.281 0.375 RESID 68 (G): N 110.024 110.024 108.729 1.295 RESID 68 (G): H 8.758 8.758 8.460 0.298 RESID 69 (L): N 120.841 120.841 119.801 1.040 RESID 69 (L): HA 4.207 4.207 3.738 0.469 RESID 69 (L): H 7.632 7.632 7.545 0.087 RESID 70 (Y): N 119.224 119.224 116.656 2.568 RESID 70 (Y): HA 4.608 4.608 4.572 0.036 RESID 70 (Y): H 7.871 7.871 6.875 0.996 N HA C CA CB H RESID 3 (E): 4.953 -0.060 ----- ----- ----- 0.465 RESID 4 (C): 0.945 0.214 ----- ----- ----- 0.325 RESID 5 (D): -5.843 -0.263 ----- ----- ----- -0.466 RESID 6 (C): -3.856 0.096 ----- ----- ----- -0.760 RESID 7 (S): 2.599 -0.236 ----- ----- ----- 1.058 RESID 8 (S): -2.730 0.238 ----- ----- ----- -0.019 RESID 9 (P): ----- 0.162 ----- ----- ----- ----- RESID 10 (E): -1.199 -0.012 ----- ----- ----- -0.039 RESID 11 (N): 1.132 -0.175 ----- ----- ----- -0.353 RESID 12 (P): ----- 0.148 ----- ----- ----- ----- RESID 13 (C): 2.237 0.145 ----- ----- ----- -0.400 RESID 14 (C): -3.809 0.319 ----- ----- ----- -0.071 RESID 15 (D): 0.131 -0.306 ----- ----- ----- -0.753 RESID 16 (A): 1.885 0.049 ----- ----- ----- 0.313 RESID 17 (A): -2.705 0.280 ----- ----- ----- 0.187 RESID 18 (T): -0.707 0.188 ----- ----- ----- 0.106 RESID 19 (C): -1.903 0.534 ----- ----- ----- -0.052 RESID 20 (K): 0.184 0.177 ----- ----- ----- 0.227 RESID 21 (L): -0.813 -0.040 ----- ----- ----- 0.648 RESID 22 (R): -4.137 0.049 ----- ----- ----- 0.225 RESID 23 (P): ----- -0.090 ----- ----- ----- ----- RESID 24 (G): 5.904 ----- ----- ----- ----- 0.382 RESID 25 (A): 1.789 0.326 ----- ----- ----- 0.529 RESID 26 (Q): 0.950 -0.268 ----- ----- ----- 0.383 RESID 27 (C): 1.853 -0.077 ----- ----- ----- 0.560 RESID 28 (G): -3.372 ----- ----- ----- ----- 0.394 RESID 29 (E): 0.286 0.230 ----- ----- ----- 0.094 RESID 30 (G): 1.620 ----- ----- ----- ----- 0.107 RESID 31 (L): -0.216 0.016 ----- ----- ----- 0.375 RESID 32 (C): -3.077 0.437 ----- ----- ----- -0.450 RESID 33 (C): -0.615 0.090 ----- ----- ----- -0.814 RESID 34 (E): -1.045 0.087 ----- ----- ----- 0.510 RESID 35 (Q): 1.640 0.002 ----- ----- ----- 0.291 RESID 36 (C): -5.317 0.592 ----- ----- ----- -0.055 RESID 37 (K): 3.209 0.234 ----- ----- ----- 0.554 RESID 38 (F): -0.253 0.283 ----- ----- ----- -0.335 RESID 39 (S): 0.982 -0.099 ----- ----- ----- -0.235 RESID 40 (R): 4.077 -0.452 ----- ----- ----- 0.289 RESID 41 (A): 1.461 -0.607 ----- ----- ----- 0.338 RESID 42 (G): 2.034 ----- ----- ----- ----- -0.262 RESID 43 (K): 2.542 -0.343 ----- ----- ----- 0.117 RESID 44 (I): -0.387 -0.161 ----- ----- ----- 0.117 RESID 45 (C): -1.449 0.538 ----- ----- ----- 0.693 RESID 46 (R): 4.635 -0.176 ----- ----- ----- 0.055 RESID 47 (I): 8.356 -0.304 ----- ----- ----- 0.060 RESID 48 (A): 0.484 -0.152 ----- ----- ----- 0.766 RESID 49 (R): 2.752 -0.101 ----- ----- ----- -0.608 RESID 50 (G): 0.761 ----- ----- ----- ----- 0.599 RESID 51 (D): 2.847 0.335 ----- ----- ----- -0.158 RESID 52 (W): 2.334 -0.096 ----- ----- ----- 1.506 RESID 53 (N): -2.098 0.239 ----- ----- ----- -0.324 RESID 54 (D): 0.512 0.140 ----- ----- ----- -0.278 RESID 55 (D): 1.522 0.052 ----- ----- ----- 0.218 RESID 56 (R): -2.169 0.702 ----- ----- ----- 0.048 RESID 57 (C): -2.656 0.435 ----- ----- ----- 0.501 RESID 58 (T): -4.440 0.272 ----- ----- ----- 1.044 RESID 59 (G): 1.997 ----- ----- ----- ----- 0.559 RESID 60 (Q): -3.115 0.207 ----- ----- ----- -0.374 RESID 61 (S): -4.413 -0.289 ----- ----- ----- -1.092 RESID 62 (A): -2.298 0.068 ----- ----- ----- 0.091 RESID 63 (D): 2.257 0.289 ----- ----- ----- 0.221 RESID 64 (C): 0.760 0.567 ----- ----- ----- 0.432 RESID 65 (P): ----- -0.133 ----- ----- ----- ----- RESID 66 (R): 0.449 0.042 ----- ----- ----- -0.194 RESID 67 (N): -0.795 -0.205 ----- ----- ----- 0.375 RESID 68 (G): 1.295 ----- ----- ----- ----- 0.298 RESID 69 (L): 1.040 0.469 ----- ----- ----- 0.087 RESID 70 (Y): 2.568 0.036 ----- ----- ----- 0.996 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 65 Average Difference: -0.200 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 75 Average Difference: -0.096 +/- 0.323 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: 0.493 ppm Count: 65 Average Difference: -0.138 +/- 0.477 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.868 0.283 RESID 2 (K): H 8.253 8.253 8.004 0.249 RESID 3 (E): N 121.214 121.214 119.909 1.305 RESID 3 (E): HA 4.322 4.322 4.354 -0.032 RESID 3 (E): H 8.581 8.581 8.481 0.100 RESID 4 (C): N 119.597 119.597 118.409 1.188 RESID 4 (C): HA 4.975 4.975 4.688 0.287 RESID 4 (C): H 8.028 8.028 7.621 0.407 RESID 5 (D): N 119.597 119.597 124.992 -5.395 RESID 5 (D): HA 4.817 4.817 5.022 -0.205 RESID 5 (D): H 8.690 8.690 9.194 -0.504 RESID 6 (C): N 112.573 112.573 116.518 -3.945 RESID 6 (C): HA 4.931 4.931 4.898 0.033 RESID 6 (C): H 6.888 6.888 7.671 -0.783 RESID 7 (S): N 119.349 119.349 114.436 4.913 RESID 7 (S): HA 4.226 4.226 4.496 -0.270 RESID 7 (S): H 9.584 9.584 8.479 1.105 RESID 8 (S): N 115.557 115.557 119.548 -3.991 RESID 8 (S): HA 5.137 5.137 4.768 0.369 RESID 8 (S): H 7.776 7.776 7.936 -0.160 RESID 9 (P): HA 4.559 4.559 4.523 0.036 RESID 10 (E): N 116.738 116.738 115.130 1.608 RESID 10 (E): HA 4.294 4.294 4.276 0.018 RESID 10 (E): H 8.165 8.165 8.309 -0.144 RESID 11 (N): N 120.592 120.592 120.751 -0.159 RESID 11 (N): HA 4.794 4.794 4.918 -0.124 RESID 11 (N): H 7.175 7.175 7.567 -0.392 RESID 12 (P): HA 4.704 4.704 4.461 0.243 RESID 13 (C): N 117.795 117.795 116.545 1.250 RESID 13 (C): HA 4.648 4.648 4.209 0.439 RESID 13 (C): H 8.847 8.847 8.738 0.109 RESID 14 (C): N 112.262 112.262 116.116 -3.854 RESID 14 (C): HA 5.056 5.056 5.019 0.037 RESID 14 (C): H 7.448 7.448 7.600 -0.152 RESID 15 (D): N 121.027 121.027 125.532 -4.505 RESID 15 (D): HA 4.570 4.570 4.495 0.075 RESID 15 (D): H 8.130 8.130 8.655 -0.525 RESID 16 (A): N 130.920 130.920 130.377 0.543 RESID 16 (A): HA 4.148 4.148 4.055 0.093 RESID 16 (A): H 8.915 8.915 8.610 0.305 RESID 17 (A): N 117.732 117.732 122.239 -4.507 RESID 17 (A): HA 4.361 4.361 4.041 0.320 RESID 17 (A): H 8.588 8.588 8.407 0.181 RESID 18 (T): N 105.299 105.299 108.066 -2.767 RESID 18 (T): HA 4.445 4.445 4.307 0.138 RESID 18 (T): H 7.660 7.660 7.797 -0.137 RESID 19 (C): N 119.038 119.038 120.420 -1.382 RESID 19 (C): HA 4.642 4.642 4.088 0.554 RESID 19 (C): H 8.520 8.520 8.678 -0.159 RESID 20 (K): N 118.354 118.354 117.215 1.139 RESID 20 (K): HA 4.945 4.945 4.819 0.126 RESID 20 (K): H 7.878 7.878 7.865 0.013 RESID 21 (L): N 120.405 120.405 120.295 0.110 RESID 21 (L): HA 4.285 4.285 4.435 -0.150 RESID 21 (L): H 9.127 9.127 8.685 0.442 RESID 22 (R): N 122.457 122.457 126.979 -4.522 RESID 22 (R): HA 4.448 4.448 4.302 0.146 RESID 22 (R): H 8.403 8.403 8.092 0.311 RESID 23 (P): HA 4.389 4.389 4.453 -0.064 RESID 24 (G): N 113.629 113.629 105.595 8.034 RESID 24 (G): H 8.752 8.752 8.389 0.363 RESID 25 (A): N 123.389 123.389 120.827 2.562 RESID 25 (A): HA 4.540 4.540 4.138 0.402 RESID 25 (A): H 7.857 7.857 7.397 0.460 RESID 26 (Q): N 117.396 117.396 119.656 -2.260 RESID 26 (Q): HA 4.113 4.113 4.066 0.047 RESID 26 (Q): H 8.745 8.745 8.448 0.297 RESID 27 (C): N 113.256 113.256 113.522 -0.266 RESID 27 (C): HA 4.555 4.555 4.750 -0.195 RESID 27 (C): H 7.721 7.721 7.979 -0.258 RESID 28 (G): N 104.864 104.864 108.080 -3.216 RESID 28 (G): H 9.086 9.086 8.909 0.177 RESID 29 (E): N 118.034 118.034 118.130 -0.096 RESID 29 (E): HA 4.782 4.782 4.515 0.267 RESID 29 (E): H 7.762 7.762 7.704 0.058 RESID 30 (G): N 108.470 108.470 107.846 0.624 RESID 30 (G): H 8.315 8.315 8.109 0.206 RESID 31 (L): N 120.903 120.903 120.602 0.301 RESID 31 (L): HA 4.354 4.354 4.597 -0.243 RESID 31 (L): H 8.895 8.895 8.424 0.471 RESID 32 (C): N 114.873 114.873 114.842 0.031 RESID 32 (C): HA 5.108 5.108 4.678 0.430 RESID 32 (C): H 8.376 8.376 7.991 0.385 RESID 33 (C): N 121.151 121.151 121.173 -0.022 RESID 33 (C): HA 5.291 5.291 5.498 -0.207 RESID 33 (C): H 7.291 7.291 7.881 -0.590 RESID 34 (E): N 128.487 128.487 128.075 0.412 RESID 34 (E): HA 4.682 4.682 4.614 0.068 RESID 34 (E): H 9.652 9.652 8.585 1.067 RESID 35 (Q): N 125.441 125.441 125.338 0.103 RESID 35 (Q): HA 3.999 3.999 3.990 0.009 RESID 35 (Q): H 9.373 9.373 9.149 0.224 RESID 36 (C): N 105.424 105.424 113.116 -7.692 RESID 36 (C): HA 4.801 4.801 4.165 0.636 RESID 36 (C): H 8.410 8.410 8.512 -0.102 RESID 37 (K): N 120.965 120.965 118.657 2.308 RESID 37 (K): HA 4.703 4.703 4.401 0.302 RESID 37 (K): H 7.939 7.939 7.493 0.446 RESID 38 (F): N 119.722 119.722 119.411 0.311 RESID 38 (F): HA 5.141 5.141 4.824 0.317 RESID 38 (F): H 8.192 8.192 8.378 -0.186 RESID 39 (S): N 121.524 121.524 121.513 0.011 RESID 39 (S): HA 4.274 4.274 4.358 -0.084 RESID 39 (S): H 8.963 8.963 9.162 -0.199 RESID 40 (R): N 121.711 121.711 119.927 1.784 RESID 40 (R): HA 4.101 4.101 4.421 -0.320 RESID 40 (R): H 8.485 8.485 8.292 0.193 RESID 41 (A): N 123.576 123.576 121.231 2.345 RESID 41 (A): HA 3.724 3.724 4.443 -0.719 RESID 41 (A): H 8.417 8.417 8.282 0.135 RESID 42 (G): N 110.397 110.397 106.989 3.408 RESID 42 (G): H 8.520 8.520 8.509 0.011 RESID 43 (K): N 122.643 122.643 120.606 2.037 RESID 43 (K): HA 4.149 4.149 4.475 -0.326 RESID 43 (K): H 7.441 7.441 7.318 0.123 RESID 44 (I): N 128.798 128.798 130.454 -1.656 RESID 44 (I): HA 4.122 4.122 4.247 -0.125 RESID 44 (I): H 8.793 8.793 8.851 -0.058 RESID 45 (C): N 123.700 123.700 119.317 4.383 RESID 45 (C): HA 5.172 5.172 4.274 0.898 RESID 45 (C): H 9.325 9.325 8.899 0.426 RESID 46 (R): N 123.265 123.265 118.882 4.383 RESID 46 (R): HA 4.442 4.442 4.552 -0.110 RESID 46 (R): H 7.475 7.475 7.576 -0.101 RESID 47 (I): N 127.244 127.244 122.080 5.164 RESID 47 (I): HA 4.254 4.254 4.035 0.219 RESID 47 (I): H 8.417 8.417 8.494 -0.077 RESID 48 (A): N 130.660 130.660 130.330 0.330 RESID 48 (A): HA 4.245 4.245 4.592 -0.347 RESID 48 (A): H 9.322 9.322 8.275 1.047 RESID 49 (R): N 120.778 120.778 123.617 -2.839 RESID 49 (R): HA 4.407 4.407 4.377 0.030 RESID 49 (R): H 8.042 8.042 9.001 -0.959 RESID 50 (G): N 109.278 109.278 114.145 -4.867 RESID 50 (G): H 7.380 7.380 8.243 -0.863 RESID 51 (D): N 121.835 121.835 118.928 2.907 RESID 51 (D): HA 4.601 4.601 4.391 0.210 RESID 51 (D): H 8.103 8.103 6.657 1.446 RESID 52 (W): N 119.659 119.659 119.028 0.631 RESID 52 (W): HA 4.773 4.773 4.937 -0.164 RESID 52 (W): H 7.803 7.803 6.854 0.949 RESID 53 (N): N 117.297 117.297 120.745 -3.448 RESID 53 (N): HA 4.773 4.773 4.638 0.135 RESID 53 (N): H 8.212 8.212 8.528 -0.316 RESID 54 (D): N 119.908 119.908 121.515 -1.607 RESID 54 (D): HA 4.819 4.819 4.723 0.096 RESID 54 (D): H 8.090 8.090 8.228 -0.138 RESID 55 (D): N 121.524 121.524 121.215 0.309 RESID 55 (D): HA 5.023 5.023 4.781 0.242 RESID 55 (D): H 8.520 8.520 8.751 -0.231 RESID 56 (R): N 119.970 119.970 122.909 -2.939 RESID 56 (R): HA 5.291 5.291 4.882 0.409 RESID 56 (R): H 8.533 8.533 8.267 0.266 RESID 57 (C): N 119.286 119.286 122.289 -3.003 RESID 57 (C): HA 4.856 4.856 4.495 0.361 RESID 57 (C): H 9.222 9.222 8.431 0.791 RESID 58 (T): N 113.194 113.194 113.407 -0.213 RESID 58 (T): HA 4.442 4.442 4.093 0.349 RESID 58 (T): H 10.048 10.048 8.895 1.153 RESID 59 (G): N 111.765 111.765 108.872 2.893 RESID 59 (G): H 8.458 8.458 8.201 0.257 RESID 60 (Q): N 114.377 114.377 118.794 -4.417 RESID 60 (Q): HA 4.298 4.298 4.275 0.023 RESID 60 (Q): H 7.857 7.857 8.080 -0.223 RESID 61 (S): N 110.770 110.770 115.434 -4.664 RESID 61 (S): HA 3.880 3.880 4.059 -0.179 RESID 61 (S): H 6.540 6.540 7.722 -1.182 RESID 62 (A): N 125.565 125.565 125.223 0.342 RESID 62 (A): HA 4.435 4.435 4.534 -0.099 RESID 62 (A): H 8.936 8.936 8.593 0.343 RESID 63 (D): N 117.546 117.546 118.506 -0.960 RESID 63 (D): HA 4.895 4.895 4.785 0.110 RESID 63 (D): H 8.117 8.117 7.740 0.377 RESID 64 (C): N 121.338 121.338 126.009 -4.671 RESID 64 (C): HA 5.441 5.441 4.813 0.628 RESID 64 (C): H 8.868 8.868 8.684 0.184 RESID 65 (P): HA 4.361 4.361 4.444 -0.083 RESID 66 (R): N 119.722 119.722 122.687 -2.965 RESID 66 (R): HA 4.532 4.532 4.440 0.092 RESID 66 (R): H 8.192 8.192 8.477 -0.285 RESID 67 (N): N 122.270 122.270 124.635 -2.365 RESID 67 (N): HA 4.656 4.656 4.705 -0.049 RESID 67 (N): H 8.656 8.656 8.486 0.170 RESID 68 (G): N 110.024 110.024 109.080 0.944 RESID 68 (G): H 8.758 8.758 7.498 1.260 RESID 69 (L): N 120.841 120.841 119.756 1.085 RESID 69 (L): HA 4.207 4.207 4.177 0.030 RESID 69 (L): H 7.632 7.632 7.779 -0.147 RESID 70 (Y): N 119.224 119.224 117.780 1.444 RESID 70 (Y): HA 4.608 4.608 4.738 -0.130 RESID 70 (Y): H 7.871 7.871 7.196 0.675 N HA C CA CB H RESID 3 (E): 1.305 -0.032 ----- ----- ----- 0.100 RESID 4 (C): 1.188 0.287 ----- ----- ----- 0.407 RESID 5 (D): -5.395 -0.205 ----- ----- ----- -0.504 RESID 6 (C): -3.945 0.033 ----- ----- ----- -0.783 RESID 7 (S): 4.913 -0.270 ----- ----- ----- 1.105 RESID 8 (S): -3.991 0.369 ----- ----- ----- -0.160 RESID 9 (P): ----- 0.036 ----- ----- ----- ----- RESID 10 (E): 1.608 0.018 ----- ----- ----- -0.144 RESID 11 (N): -0.159 -0.124 ----- ----- ----- -0.392 RESID 12 (P): ----- 0.243 ----- ----- ----- ----- RESID 13 (C): 1.250 0.439 ----- ----- ----- 0.109 RESID 14 (C): -3.854 0.037 ----- ----- ----- -0.152 RESID 15 (D): -4.505 0.075 ----- ----- ----- -0.525 RESID 16 (A): 0.543 0.093 ----- ----- ----- 0.305 RESID 17 (A): -4.507 0.320 ----- ----- ----- 0.181 RESID 18 (T): -2.767 0.138 ----- ----- ----- -0.137 RESID 19 (C): -1.382 0.554 ----- ----- ----- -0.159 RESID 20 (K): 1.139 0.126 ----- ----- ----- 0.013 RESID 21 (L): 0.110 -0.150 ----- ----- ----- 0.442 RESID 22 (R): -4.522 0.146 ----- ----- ----- 0.311 RESID 23 (P): ----- -0.064 ----- ----- ----- ----- RESID 24 (G): 8.034 ----- ----- ----- ----- 0.363 RESID 25 (A): 2.562 0.402 ----- ----- ----- 0.460 RESID 26 (Q): -2.260 0.047 ----- ----- ----- 0.297 RESID 27 (C): -0.266 -0.195 ----- ----- ----- -0.258 RESID 28 (G): -3.216 ----- ----- ----- ----- 0.177 RESID 29 (E): -0.096 0.267 ----- ----- ----- 0.058 RESID 30 (G): 0.624 ----- ----- ----- ----- 0.206 RESID 31 (L): 0.301 -0.243 ----- ----- ----- 0.471 RESID 32 (C): 0.031 0.430 ----- ----- ----- 0.385 RESID 33 (C): -0.022 -0.207 ----- ----- ----- -0.590 RESID 34 (E): 0.412 0.068 ----- ----- ----- 1.067 RESID 35 (Q): 0.103 0.009 ----- ----- ----- 0.224 RESID 36 (C): -7.692 0.636 ----- ----- ----- -0.102 RESID 37 (K): 2.308 0.302 ----- ----- ----- 0.446 RESID 38 (F): 0.311 0.317 ----- ----- ----- -0.186 RESID 39 (S): 0.011 -0.084 ----- ----- ----- -0.199 RESID 40 (R): 1.784 -0.320 ----- ----- ----- 0.193 RESID 41 (A): 2.345 -0.719 ----- ----- ----- 0.135 RESID 42 (G): 3.408 ----- ----- ----- ----- 0.011 RESID 43 (K): 2.037 -0.326 ----- ----- ----- 0.123 RESID 44 (I): -1.656 -0.125 ----- ----- ----- -0.058 RESID 45 (C): 4.383 0.898 ----- ----- ----- 0.426 RESID 46 (R): 4.383 -0.110 ----- ----- ----- -0.101 RESID 47 (I): 5.164 0.219 ----- ----- ----- -0.077 RESID 48 (A): 0.330 -0.347 ----- ----- ----- 1.047 RESID 49 (R): -2.839 0.030 ----- ----- ----- -0.959 RESID 50 (G): -4.867 ----- ----- ----- ----- -0.863 RESID 51 (D): 2.907 0.210 ----- ----- ----- 1.446 RESID 52 (W): 0.631 -0.164 ----- ----- ----- 0.949 RESID 53 (N): -3.448 0.135 ----- ----- ----- -0.316 RESID 54 (D): -1.607 0.096 ----- ----- ----- -0.138 RESID 55 (D): 0.309 0.242 ----- ----- ----- -0.231 RESID 56 (R): -2.939 0.409 ----- ----- ----- 0.266 RESID 57 (C): -3.003 0.361 ----- ----- ----- 0.791 RESID 58 (T): -0.213 0.349 ----- ----- ----- 1.153 RESID 59 (G): 2.893 ----- ----- ----- ----- 0.257 RESID 60 (Q): -4.417 0.023 ----- ----- ----- -0.223 RESID 61 (S): -4.664 -0.179 ----- ----- ----- -1.182 RESID 62 (A): 0.342 -0.099 ----- ----- ----- 0.343 RESID 63 (D): -0.960 0.110 ----- ----- ----- 0.377 RESID 64 (C): -4.671 0.628 ----- ----- ----- 0.184 RESID 65 (P): ----- -0.083 ----- ----- ----- ----- RESID 66 (R): -2.965 0.092 ----- ----- ----- -0.285 RESID 67 (N): -2.365 -0.049 ----- ----- ----- 0.170 RESID 68 (G): 0.944 ----- ----- ----- ----- 1.260 RESID 69 (L): 1.085 0.030 ----- ----- ----- -0.147 RESID 70 (Y): 1.444 -0.130 ----- ----- ----- 0.675 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 65 Average Difference: 0.427 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 75 Average Difference: -0.114 +/- 0.314 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: 0.530 ppm Count: 65 Average Difference: -0.128 +/- 0.518 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 124.782 -3.631 RESID 2 (K): H 8.253 8.253 8.650 -0.397 RESID 3 (E): N 121.214 121.214 118.561 2.653 RESID 3 (E): HA 4.322 4.322 4.508 -0.186 RESID 3 (E): H 8.581 8.581 8.007 0.574 RESID 4 (C): N 119.597 119.597 118.503 1.094 RESID 4 (C): HA 4.975 4.975 4.962 0.013 RESID 4 (C): H 8.028 8.028 7.948 0.080 RESID 5 (D): N 119.597 119.597 125.586 -5.989 RESID 5 (D): HA 4.817 4.817 4.786 0.031 RESID 5 (D): H 8.690 8.690 9.252 -0.562 RESID 6 (C): N 112.573 112.573 113.816 -1.243 RESID 6 (C): HA 4.931 4.931 4.921 0.010 RESID 6 (C): H 6.888 6.888 7.364 -0.476 RESID 7 (S): N 119.349 119.349 115.040 4.309 RESID 7 (S): HA 4.226 4.226 4.549 -0.323 RESID 7 (S): H 9.584 9.584 8.483 1.101 RESID 8 (S): N 115.557 115.557 118.523 -2.966 RESID 8 (S): HA 5.137 5.137 4.930 0.207 RESID 8 (S): H 7.776 7.776 7.787 -0.011 RESID 9 (P): HA 4.559 4.559 4.542 0.017 RESID 10 (E): N 116.738 116.738 116.631 0.107 RESID 10 (E): HA 4.294 4.294 4.312 -0.018 RESID 10 (E): H 8.165 8.165 8.164 0.001 RESID 11 (N): N 120.592 120.592 120.504 0.088 RESID 11 (N): HA 4.794 4.794 4.789 0.005 RESID 11 (N): H 7.175 7.175 7.463 -0.288 RESID 12 (P): HA 4.704 4.704 4.473 0.231 RESID 13 (C): N 117.795 117.795 116.688 1.107 RESID 13 (C): HA 4.648 4.648 4.482 0.166 RESID 13 (C): H 8.847 8.847 8.112 0.735 RESID 14 (C): N 112.262 112.262 117.216 -4.954 RESID 14 (C): HA 5.056 5.056 4.987 0.069 RESID 14 (C): H 7.448 7.448 7.482 -0.034 RESID 15 (D): N 121.027 121.027 125.480 -4.453 RESID 15 (D): HA 4.570 4.570 4.453 0.117 RESID 15 (D): H 8.130 8.130 8.783 -0.653 RESID 16 (A): N 130.920 130.920 129.477 1.443 RESID 16 (A): HA 4.148 4.148 4.035 0.113 RESID 16 (A): H 8.915 8.915 8.654 0.261 RESID 17 (A): N 117.732 117.732 122.416 -4.684 RESID 17 (A): HA 4.361 4.361 4.047 0.314 RESID 17 (A): H 8.588 8.588 8.181 0.407 RESID 18 (T): N 105.299 105.299 113.049 -7.750 RESID 18 (T): HA 4.445 4.445 4.139 0.306 RESID 18 (T): H 7.660 7.660 8.066 -0.406 RESID 19 (C): N 119.038 119.038 119.911 -0.873 RESID 19 (C): HA 4.642 4.642 4.164 0.478 RESID 19 (C): H 8.520 8.520 8.142 0.378 RESID 20 (K): N 118.354 118.354 116.558 1.796 RESID 20 (K): HA 4.945 4.945 4.712 0.233 RESID 20 (K): H 7.878 7.878 7.488 0.390 RESID 21 (L): N 120.405 120.405 121.314 -0.909 RESID 21 (L): HA 4.285 4.285 4.463 -0.178 RESID 21 (L): H 9.127 9.127 8.710 0.417 RESID 22 (R): N 122.457 122.457 127.225 -4.768 RESID 22 (R): HA 4.448 4.448 4.421 0.027 RESID 22 (R): H 8.403 8.403 8.250 0.153 RESID 23 (P): HA 4.389 4.389 4.524 -0.135 RESID 24 (G): N 113.629 113.629 107.025 6.604 RESID 24 (G): H 8.752 8.752 8.418 0.334 RESID 25 (A): N 123.389 123.389 121.942 1.447 RESID 25 (A): HA 4.540 4.540 4.405 0.135 RESID 25 (A): H 7.857 7.857 7.331 0.526 RESID 26 (Q): N 117.396 117.396 121.088 -3.692 RESID 26 (Q): HA 4.113 4.113 3.989 0.124 RESID 26 (Q): H 8.745 8.745 8.526 0.219 RESID 27 (C): N 113.256 113.256 116.042 -2.786 RESID 27 (C): HA 4.555 4.555 4.845 -0.290 RESID 27 (C): H 7.721 7.721 7.434 0.287 RESID 28 (G): N 104.864 104.864 110.664 -5.800 RESID 28 (G): H 9.086 9.086 8.714 0.372 RESID 29 (E): N 118.034 118.034 117.775 0.259 RESID 29 (E): HA 4.782 4.782 4.480 0.302 RESID 29 (E): H 7.762 7.762 7.674 0.088 RESID 30 (G): N 108.470 108.470 108.760 -0.290 RESID 30 (G): H 8.315 8.315 7.949 0.366 RESID 31 (L): N 120.903 120.903 121.168 -0.265 RESID 31 (L): HA 4.354 4.354 4.372 -0.018 RESID 31 (L): H 8.895 8.895 8.565 0.330 RESID 32 (C): N 114.873 114.873 120.448 -5.575 RESID 32 (C): HA 5.108 5.108 4.532 0.576 RESID 32 (C): H 8.376 8.376 8.257 0.119 RESID 33 (C): N 121.151 121.151 123.005 -1.854 RESID 33 (C): HA 5.291 5.291 5.428 -0.137 RESID 33 (C): H 7.291 7.291 7.844 -0.553 RESID 34 (E): N 128.487 128.487 126.105 2.382 RESID 34 (E): HA 4.682 4.682 4.369 0.313 RESID 34 (E): H 9.652 9.652 8.241 1.411 RESID 35 (Q): N 125.441 125.441 121.379 4.062 RESID 35 (Q): HA 3.999 3.999 4.060 -0.061 RESID 35 (Q): H 9.373 9.373 8.800 0.573 RESID 36 (C): N 105.424 105.424 114.120 -8.696 RESID 36 (C): HA 4.801 4.801 4.225 0.576 RESID 36 (C): H 8.410 8.410 8.252 0.158 RESID 37 (K): N 120.965 120.965 117.277 3.688 RESID 37 (K): HA 4.703 4.703 4.534 0.169 RESID 37 (K): H 7.939 7.939 7.825 0.114 RESID 38 (F): N 119.722 119.722 120.865 -1.143 RESID 38 (F): HA 5.141 5.141 5.093 0.048 RESID 38 (F): H 8.192 8.192 8.524 -0.332 RESID 39 (S): N 121.524 121.524 121.229 0.295 RESID 39 (S): HA 4.274 4.274 4.358 -0.084 RESID 39 (S): H 8.963 8.963 8.330 0.633 RESID 40 (R): N 121.711 121.711 118.905 2.806 RESID 40 (R): HA 4.101 4.101 4.342 -0.241 RESID 40 (R): H 8.485 8.485 8.355 0.130 RESID 41 (A): N 123.576 123.576 121.717 1.859 RESID 41 (A): HA 3.724 3.724 4.192 -0.468 RESID 41 (A): H 8.417 8.417 8.219 0.198 RESID 42 (G): N 110.397 110.397 107.273 3.124 RESID 42 (G): H 8.520 8.520 8.866 -0.346 RESID 43 (K): N 122.643 122.643 120.185 2.458 RESID 43 (K): HA 4.149 4.149 4.569 -0.420 RESID 43 (K): H 7.441 7.441 7.306 0.135 RESID 44 (I): N 128.798 128.798 127.378 1.420 RESID 44 (I): HA 4.122 4.122 4.168 -0.046 RESID 44 (I): H 8.793 8.793 8.774 0.019 RESID 45 (C): N 123.700 123.700 122.620 1.080 RESID 45 (C): HA 5.172 5.172 4.713 0.459 RESID 45 (C): H 9.325 9.325 8.231 1.094 RESID 46 (R): N 123.265 123.265 118.034 5.231 RESID 46 (R): HA 4.442 4.442 4.558 -0.116 RESID 46 (R): H 7.475 7.475 7.562 -0.087 RESID 47 (I): N 127.244 127.244 119.843 7.401 RESID 47 (I): HA 4.254 4.254 4.349 -0.095 RESID 47 (I): H 8.417 8.417 8.414 0.003 RESID 48 (A): N 130.660 130.660 128.008 2.652 RESID 48 (A): HA 4.245 4.245 4.725 -0.480 RESID 48 (A): H 9.322 9.322 8.242 1.080 RESID 49 (R): N 120.778 120.778 122.921 -2.143 RESID 49 (R): HA 4.407 4.407 4.105 0.302 RESID 49 (R): H 8.042 8.042 8.838 -0.796 RESID 50 (G): N 109.278 109.278 112.305 -3.027 RESID 50 (G): H 7.380 7.380 8.415 -1.035 RESID 51 (D): N 121.835 121.835 117.929 3.906 RESID 51 (D): HA 4.601 4.601 4.178 0.423 RESID 51 (D): H 8.103 8.103 6.974 1.129 RESID 52 (W): N 119.659 119.659 119.833 -0.174 RESID 52 (W): HA 4.773 4.773 4.905 -0.132 RESID 52 (W): H 7.803 7.803 7.303 0.500 RESID 53 (N): N 117.297 117.297 122.600 -5.303 RESID 53 (N): HA 4.773 4.773 4.744 0.029 RESID 53 (N): H 8.212 8.212 8.567 -0.355 RESID 54 (D): N 119.908 119.908 124.217 -4.309 RESID 54 (D): HA 4.819 4.819 4.492 0.327 RESID 54 (D): H 8.090 8.090 8.042 0.048 RESID 55 (D): N 121.524 121.524 120.860 0.664 RESID 55 (D): HA 5.023 5.023 4.538 0.485 RESID 55 (D): H 8.520 8.520 8.352 0.168 RESID 56 (R): N 119.970 119.970 120.315 -0.345 RESID 56 (R): HA 5.291 5.291 4.860 0.431 RESID 56 (R): H 8.533 8.533 8.370 0.163 RESID 57 (C): N 119.286 119.286 123.441 -4.155 RESID 57 (C): HA 4.856 4.856 4.278 0.578 RESID 57 (C): H 9.222 9.222 8.960 0.262 RESID 58 (T): N 113.194 113.194 121.461 -8.267 RESID 58 (T): HA 4.442 4.442 4.100 0.342 RESID 58 (T): H 10.048 10.048 9.004 1.044 RESID 59 (G): N 111.765 111.765 108.773 2.992 RESID 59 (G): H 8.458 8.458 7.541 0.917 RESID 60 (Q): N 114.377 114.377 118.023 -3.646 RESID 60 (Q): HA 4.298 4.298 4.545 -0.247 RESID 60 (Q): H 7.857 7.857 8.119 -0.262 RESID 61 (S): N 110.770 110.770 114.961 -4.191 RESID 61 (S): HA 3.880 3.880 4.146 -0.266 RESID 61 (S): H 6.540 6.540 7.700 -1.160 RESID 62 (A): N 125.565 125.565 128.720 -3.155 RESID 62 (A): HA 4.435 4.435 4.154 0.281 RESID 62 (A): H 8.936 8.936 7.836 1.100 RESID 63 (D): N 117.546 117.546 118.320 -0.774 RESID 63 (D): HA 4.895 4.895 4.611 0.284 RESID 63 (D): H 8.117 8.117 7.705 0.412 RESID 64 (C): N 121.338 121.338 125.384 -4.046 RESID 64 (C): HA 5.441 5.441 4.243 1.198 RESID 64 (C): H 8.868 8.868 8.143 0.725 RESID 65 (P): HA 4.361 4.361 4.467 -0.106 RESID 66 (R): N 119.722 119.722 120.592 -0.870 RESID 66 (R): HA 4.532 4.532 4.340 0.192 RESID 66 (R): H 8.192 8.192 8.322 -0.130 RESID 67 (N): N 122.270 122.270 124.378 -2.108 RESID 67 (N): HA 4.656 4.656 4.827 -0.171 RESID 67 (N): H 8.656 8.656 8.312 0.344 RESID 68 (G): N 110.024 110.024 107.589 2.435 RESID 68 (G): H 8.758 8.758 7.962 0.796 RESID 69 (L): N 120.841 120.841 119.910 0.931 RESID 69 (L): HA 4.207 4.207 4.157 0.050 RESID 69 (L): H 7.632 7.632 7.160 0.472 RESID 70 (Y): N 119.224 119.224 115.280 3.944 RESID 70 (Y): HA 4.608 4.608 4.634 -0.026 RESID 70 (Y): H 7.871 7.871 7.018 0.853 N HA C CA CB H RESID 3 (E): 2.653 -0.186 ----- ----- ----- 0.574 RESID 4 (C): 1.094 0.013 ----- ----- ----- 0.080 RESID 5 (D): -5.989 0.031 ----- ----- ----- -0.562 RESID 6 (C): -1.243 0.010 ----- ----- ----- -0.476 RESID 7 (S): 4.309 -0.323 ----- ----- ----- 1.101 RESID 8 (S): -2.966 0.207 ----- ----- ----- -0.011 RESID 9 (P): ----- 0.017 ----- ----- ----- ----- RESID 10 (E): 0.107 -0.018 ----- ----- ----- 0.001 RESID 11 (N): 0.088 0.005 ----- ----- ----- -0.288 RESID 12 (P): ----- 0.231 ----- ----- ----- ----- RESID 13 (C): 1.107 0.166 ----- ----- ----- 0.735 RESID 14 (C): -4.954 0.069 ----- ----- ----- -0.034 RESID 15 (D): -4.453 0.117 ----- ----- ----- -0.653 RESID 16 (A): 1.443 0.113 ----- ----- ----- 0.261 RESID 17 (A): -4.684 0.314 ----- ----- ----- 0.407 RESID 18 (T): -7.750 0.306 ----- ----- ----- -0.406 RESID 19 (C): -0.873 0.478 ----- ----- ----- 0.378 RESID 20 (K): 1.796 0.233 ----- ----- ----- 0.390 RESID 21 (L): -0.909 -0.178 ----- ----- ----- 0.417 RESID 22 (R): -4.768 0.027 ----- ----- ----- 0.153 RESID 23 (P): ----- -0.135 ----- ----- ----- ----- RESID 24 (G): 6.604 ----- ----- ----- ----- 0.334 RESID 25 (A): 1.447 0.135 ----- ----- ----- 0.526 RESID 26 (Q): -3.692 0.124 ----- ----- ----- 0.219 RESID 27 (C): -2.786 -0.290 ----- ----- ----- 0.287 RESID 28 (G): -5.800 ----- ----- ----- ----- 0.372 RESID 29 (E): 0.259 0.302 ----- ----- ----- 0.088 RESID 30 (G): -0.290 ----- ----- ----- ----- 0.366 RESID 31 (L): -0.265 -0.018 ----- ----- ----- 0.330 RESID 32 (C): -5.575 0.576 ----- ----- ----- 0.119 RESID 33 (C): -1.854 -0.137 ----- ----- ----- -0.553 RESID 34 (E): 2.382 0.313 ----- ----- ----- 1.411 RESID 35 (Q): 4.062 -0.061 ----- ----- ----- 0.573 RESID 36 (C): -8.696 0.576 ----- ----- ----- 0.158 RESID 37 (K): 3.688 0.169 ----- ----- ----- 0.114 RESID 38 (F): -1.143 0.048 ----- ----- ----- -0.332 RESID 39 (S): 0.295 -0.084 ----- ----- ----- 0.633 RESID 40 (R): 2.806 -0.241 ----- ----- ----- 0.130 RESID 41 (A): 1.859 -0.468 ----- ----- ----- 0.198 RESID 42 (G): 3.124 ----- ----- ----- ----- -0.346 RESID 43 (K): 2.458 -0.420 ----- ----- ----- 0.135 RESID 44 (I): 1.420 -0.046 ----- ----- ----- 0.019 RESID 45 (C): 1.080 0.459 ----- ----- ----- 1.094 RESID 46 (R): 5.231 -0.116 ----- ----- ----- -0.087 RESID 47 (I): 7.401 -0.095 ----- ----- ----- 0.003 RESID 48 (A): 2.652 -0.480 ----- ----- ----- 1.080 RESID 49 (R): -2.143 0.302 ----- ----- ----- -0.796 RESID 50 (G): -3.027 ----- ----- ----- ----- -1.035 RESID 51 (D): 3.906 0.423 ----- ----- ----- 1.129 RESID 52 (W): -0.174 -0.132 ----- ----- ----- 0.500 RESID 53 (N): -5.303 0.029 ----- ----- ----- -0.355 RESID 54 (D): -4.309 0.327 ----- ----- ----- 0.048 RESID 55 (D): 0.664 0.485 ----- ----- ----- 0.168 RESID 56 (R): -0.345 0.431 ----- ----- ----- 0.163 RESID 57 (C): -4.155 0.578 ----- ----- ----- 0.262 RESID 58 (T): -8.267 0.342 ----- ----- ----- 1.044 RESID 59 (G): 2.992 ----- ----- ----- ----- 0.917 RESID 60 (Q): -3.646 -0.247 ----- ----- ----- -0.262 RESID 61 (S): -4.191 -0.266 ----- ----- ----- -1.160 RESID 62 (A): -3.155 0.281 ----- ----- ----- 1.100 RESID 63 (D): -0.774 0.284 ----- ----- ----- 0.412 RESID 64 (C): -4.046 1.198 ----- ----- ----- 0.725 RESID 65 (P): ----- -0.106 ----- ----- ----- ----- RESID 66 (R): -0.870 0.192 ----- ----- ----- -0.130 RESID 67 (N): -2.108 -0.171 ----- ----- ----- 0.344 RESID 68 (G): 2.435 ----- ----- ----- ----- 0.796 RESID 69 (L): 0.931 0.050 ----- ----- ----- 0.472 RESID 70 (Y): 3.944 -0.026 ----- ----- ----- 0.853 DATA CS_STAT_INFO N RMS: 3.653 ppm Count: 65 Average Difference: 0.686 +/- 3.616 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 75 Average Difference: -0.127 +/- 0.332 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: 0.572 ppm Count: 65 Average Difference: -0.211 +/- 0.536 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 123.702 -2.551 RESID 2 (K): H 8.253 8.253 8.290 -0.037 RESID 3 (E): N 121.214 121.214 124.751 -3.537 RESID 3 (E): HA 4.322 4.322 4.506 -0.184 RESID 3 (E): H 8.581 8.581 8.642 -0.061 RESID 4 (C): N 119.597 119.597 120.593 -0.996 RESID 4 (C): HA 4.975 4.975 4.805 0.170 RESID 4 (C): H 8.028 8.028 8.212 -0.184 RESID 5 (D): N 119.597 119.597 125.245 -5.648 RESID 5 (D): HA 4.817 4.817 4.953 -0.136 RESID 5 (D): H 8.690 8.690 9.332 -0.642 RESID 6 (C): N 112.573 112.573 115.819 -3.246 RESID 6 (C): HA 4.931 4.931 5.004 -0.073 RESID 6 (C): H 6.888 6.888 7.518 -0.630 RESID 7 (S): N 119.349 119.349 117.303 2.046 RESID 7 (S): HA 4.226 4.226 4.400 -0.174 RESID 7 (S): H 9.584 9.584 8.860 0.724 RESID 8 (S): N 115.557 115.557 118.592 -3.035 RESID 8 (S): HA 5.137 5.137 4.863 0.274 RESID 8 (S): H 7.776 7.776 7.828 -0.052 RESID 9 (P): HA 4.559 4.559 4.555 0.004 RESID 10 (E): N 116.738 116.738 117.599 -0.861 RESID 10 (E): HA 4.294 4.294 4.198 0.096 RESID 10 (E): H 8.165 8.165 8.173 -0.008 RESID 11 (N): N 120.592 120.592 118.035 2.557 RESID 11 (N): HA 4.794 4.794 4.716 0.078 RESID 11 (N): H 7.175 7.175 7.442 -0.267 RESID 12 (P): HA 4.704 4.704 4.367 0.337 RESID 13 (C): N 117.795 117.795 116.765 1.030 RESID 13 (C): HA 4.648 4.648 4.266 0.382 RESID 13 (C): H 8.847 8.847 8.273 0.574 RESID 14 (C): N 112.262 112.262 116.235 -3.973 RESID 14 (C): HA 5.056 5.056 5.009 0.047 RESID 14 (C): H 7.448 7.448 7.457 -0.009 RESID 15 (D): N 121.027 121.027 125.064 -4.037 RESID 15 (D): HA 4.570 4.570 4.386 0.184 RESID 15 (D): H 8.130 8.130 8.743 -0.613 RESID 16 (A): N 130.920 130.920 128.554 2.366 RESID 16 (A): HA 4.148 4.148 4.109 0.039 RESID 16 (A): H 8.915 8.915 8.518 0.397 RESID 17 (A): N 117.732 117.732 122.279 -4.547 RESID 17 (A): HA 4.361 4.361 4.082 0.279 RESID 17 (A): H 8.588 8.588 8.346 0.242 RESID 18 (T): N 105.299 105.299 106.413 -1.114 RESID 18 (T): HA 4.445 4.445 4.385 0.060 RESID 18 (T): H 7.660 7.660 7.830 -0.170 RESID 19 (C): N 119.038 119.038 120.558 -1.520 RESID 19 (C): HA 4.642 4.642 4.091 0.551 RESID 19 (C): H 8.520 8.520 8.167 0.353 RESID 20 (K): N 118.354 118.354 117.223 1.131 RESID 20 (K): HA 4.945 4.945 4.755 0.190 RESID 20 (K): H 7.878 7.878 7.518 0.360 RESID 21 (L): N 120.405 120.405 120.603 -0.198 RESID 21 (L): HA 4.285 4.285 4.528 -0.243 RESID 21 (L): H 9.127 9.127 8.542 0.585 RESID 22 (R): N 122.457 122.457 125.955 -3.498 RESID 22 (R): HA 4.448 4.448 4.352 0.096 RESID 22 (R): H 8.403 8.403 8.066 0.337 RESID 23 (P): HA 4.389 4.389 4.498 -0.109 RESID 24 (G): N 113.629 113.629 105.839 7.790 RESID 24 (G): H 8.752 8.752 8.374 0.378 RESID 25 (A): N 123.389 123.389 121.776 1.613 RESID 25 (A): HA 4.540 4.540 4.100 0.440 RESID 25 (A): H 7.857 7.857 7.313 0.544 RESID 26 (Q): N 117.396 117.396 119.535 -2.139 RESID 26 (Q): HA 4.113 4.113 3.919 0.194 RESID 26 (Q): H 8.745 8.745 8.196 0.549 RESID 27 (C): N 113.256 113.256 117.402 -4.146 RESID 27 (C): HA 4.555 4.555 4.518 0.037 RESID 27 (C): H 7.721 7.721 7.775 -0.054 RESID 28 (G): N 104.864 104.864 113.030 -8.166 RESID 28 (G): H 9.086 9.086 8.814 0.272 RESID 29 (E): N 118.034 118.034 119.897 -1.863 RESID 29 (E): HA 4.782 4.782 4.556 0.226 RESID 29 (E): H 7.762 7.762 7.634 0.128 RESID 30 (G): N 108.470 108.470 109.111 -0.641 RESID 30 (G): H 8.315 8.315 8.210 0.105 RESID 31 (L): N 120.903 120.903 120.727 0.176 RESID 31 (L): HA 4.354 4.354 4.278 0.076 RESID 31 (L): H 8.895 8.895 8.590 0.305 RESID 32 (C): N 114.873 114.873 116.935 -2.062 RESID 32 (C): HA 5.108 5.108 4.660 0.448 RESID 32 (C): H 8.376 8.376 7.747 0.629 RESID 33 (C): N 121.151 121.151 121.176 -0.025 RESID 33 (C): HA 5.291 5.291 5.309 -0.018 RESID 33 (C): H 7.291 7.291 8.537 -1.246 RESID 34 (E): N 128.487 128.487 123.941 4.546 RESID 34 (E): HA 4.682 4.682 4.471 0.211 RESID 34 (E): H 9.652 9.652 8.273 1.379 RESID 35 (Q): N 125.441 125.441 124.253 1.188 RESID 35 (Q): HA 3.999 3.999 3.975 0.024 RESID 35 (Q): H 9.373 9.373 9.157 0.216 RESID 36 (C): N 105.424 105.424 113.317 -7.893 RESID 36 (C): HA 4.801 4.801 4.211 0.590 RESID 36 (C): H 8.410 8.410 8.460 -0.050 RESID 37 (K): N 120.965 120.965 118.693 2.272 RESID 37 (K): HA 4.703 4.703 4.447 0.256 RESID 37 (K): H 7.939 7.939 8.009 -0.070 RESID 38 (F): N 119.722 119.722 119.403 0.319 RESID 38 (F): HA 5.141 5.141 4.654 0.487 RESID 38 (F): H 8.192 8.192 8.352 -0.160 RESID 39 (S): N 121.524 121.524 119.498 2.026 RESID 39 (S): HA 4.274 4.274 4.388 -0.114 RESID 39 (S): H 8.963 8.963 8.676 0.287 RESID 40 (R): N 121.711 121.711 120.335 1.376 RESID 40 (R): HA 4.101 4.101 4.381 -0.280 RESID 40 (R): H 8.485 8.485 8.518 -0.033 RESID 41 (A): N 123.576 123.576 122.262 1.314 RESID 41 (A): HA 3.724 3.724 4.516 -0.792 RESID 41 (A): H 8.417 8.417 8.339 0.078 RESID 42 (G): N 110.397 110.397 107.623 2.774 RESID 42 (G): H 8.520 8.520 8.628 -0.108 RESID 43 (K): N 122.643 122.643 120.537 2.106 RESID 43 (K): HA 4.149 4.149 4.660 -0.511 RESID 43 (K): H 7.441 7.441 7.300 0.141 RESID 44 (I): N 128.798 128.798 127.818 0.980 RESID 44 (I): HA 4.122 4.122 4.305 -0.183 RESID 44 (I): H 8.793 8.793 8.740 0.053 RESID 45 (C): N 123.700 123.700 124.561 -0.861 RESID 45 (C): HA 5.172 5.172 4.591 0.581 RESID 45 (C): H 9.325 9.325 8.917 0.408 RESID 46 (R): N 123.265 123.265 118.510 4.755 RESID 46 (R): HA 4.442 4.442 4.567 -0.125 RESID 46 (R): H 7.475 7.475 7.433 0.042 RESID 47 (I): N 127.244 127.244 119.157 8.087 RESID 47 (I): HA 4.254 4.254 4.384 -0.130 RESID 47 (I): H 8.417 8.417 8.326 0.091 RESID 48 (A): N 130.660 130.660 131.319 -0.659 RESID 48 (A): HA 4.245 4.245 4.315 -0.070 RESID 48 (A): H 9.322 9.322 8.508 0.814 RESID 49 (R): N 120.778 120.778 124.213 -3.435 RESID 49 (R): HA 4.407 4.407 4.217 0.190 RESID 49 (R): H 8.042 8.042 8.791 -0.749 RESID 50 (G): N 109.278 109.278 112.065 -2.787 RESID 50 (G): H 7.380 7.380 8.197 -0.817 RESID 51 (D): N 121.835 121.835 119.635 2.200 RESID 51 (D): HA 4.601 4.601 4.508 0.093 RESID 51 (D): H 8.103 8.103 7.108 0.995 RESID 52 (W): N 119.659 119.659 121.586 -1.927 RESID 52 (W): HA 4.773 4.773 5.037 -0.264 RESID 52 (W): H 7.803 7.803 7.209 0.594 RESID 53 (N): N 117.297 117.297 122.612 -5.315 RESID 53 (N): HA 4.773 4.773 4.923 -0.150 RESID 53 (N): H 8.212 8.212 8.660 -0.448 RESID 54 (D): N 119.908 119.908 123.374 -3.466 RESID 54 (D): HA 4.819 4.819 4.607 0.212 RESID 54 (D): H 8.090 8.090 8.241 -0.151 RESID 55 (D): N 121.524 121.524 120.745 0.779 RESID 55 (D): HA 5.023 5.023 4.599 0.424 RESID 55 (D): H 8.520 8.520 8.450 0.070 RESID 56 (R): N 119.970 119.970 123.145 -3.175 RESID 56 (R): HA 5.291 5.291 5.102 0.189 RESID 56 (R): H 8.533 8.533 8.220 0.313 RESID 57 (C): N 119.286 119.286 123.362 -4.076 RESID 57 (C): HA 4.856 4.856 4.331 0.525 RESID 57 (C): H 9.222 9.222 9.020 0.202 RESID 58 (T): N 113.194 113.194 114.593 -1.399 RESID 58 (T): HA 4.442 4.442 4.122 0.320 RESID 58 (T): H 10.048 10.048 8.836 1.212 RESID 59 (G): N 111.765 111.765 109.419 2.346 RESID 59 (G): H 8.458 8.458 8.226 0.232 RESID 60 (Q): N 114.377 114.377 121.281 -6.904 RESID 60 (Q): HA 4.298 4.298 3.946 0.352 RESID 60 (Q): H 7.857 7.857 7.752 0.105 RESID 61 (S): N 110.770 110.770 116.297 -5.527 RESID 61 (S): HA 3.880 3.880 4.224 -0.344 RESID 61 (S): H 6.540 6.540 7.296 -0.756 RESID 62 (A): N 125.565 125.565 127.610 -2.045 RESID 62 (A): HA 4.435 4.435 4.404 0.031 RESID 62 (A): H 8.936 8.936 8.212 0.724 RESID 63 (D): N 117.546 117.546 117.921 -0.375 RESID 63 (D): HA 4.895 4.895 4.649 0.246 RESID 63 (D): H 8.117 8.117 7.904 0.213 RESID 64 (C): N 121.338 121.338 126.126 -4.788 RESID 64 (C): HA 5.441 5.441 4.439 1.002 RESID 64 (C): H 8.868 8.868 8.422 0.446 RESID 65 (P): HA 4.361 4.361 4.555 -0.194 RESID 66 (R): N 119.722 119.722 122.422 -2.700 RESID 66 (R): HA 4.532 4.532 4.157 0.375 RESID 66 (R): H 8.192 8.192 8.393 -0.201 RESID 67 (N): N 122.270 122.270 124.952 -2.682 RESID 67 (N): HA 4.656 4.656 4.699 -0.043 RESID 67 (N): H 8.656 8.656 8.431 0.225 RESID 68 (G): N 110.024 110.024 107.932 2.092 RESID 68 (G): H 8.758 8.758 7.728 1.030 RESID 69 (L): N 120.841 120.841 118.503 2.338 RESID 69 (L): HA 4.207 4.207 4.362 -0.155 RESID 69 (L): H 7.632 7.632 7.864 -0.232 RESID 70 (Y): N 119.224 119.224 115.602 3.622 RESID 70 (Y): HA 4.608 4.608 4.940 -0.332 RESID 70 (Y): H 7.871 7.871 7.093 0.778 N HA C CA CB H RESID 3 (E): -3.537 -0.184 ----- ----- ----- -0.061 RESID 4 (C): -0.996 0.170 ----- ----- ----- -0.184 RESID 5 (D): -5.648 -0.136 ----- ----- ----- -0.642 RESID 6 (C): -3.246 -0.073 ----- ----- ----- -0.630 RESID 7 (S): 2.046 -0.174 ----- ----- ----- 0.724 RESID 8 (S): -3.035 0.274 ----- ----- ----- -0.052 RESID 9 (P): ----- 0.004 ----- ----- ----- ----- RESID 10 (E): -0.861 0.096 ----- ----- ----- -0.008 RESID 11 (N): 2.557 0.078 ----- ----- ----- -0.267 RESID 12 (P): ----- 0.337 ----- ----- ----- ----- RESID 13 (C): 1.030 0.382 ----- ----- ----- 0.574 RESID 14 (C): -3.973 0.047 ----- ----- ----- -0.009 RESID 15 (D): -4.037 0.184 ----- ----- ----- -0.613 RESID 16 (A): 2.366 0.039 ----- ----- ----- 0.397 RESID 17 (A): -4.547 0.279 ----- ----- ----- 0.242 RESID 18 (T): -1.114 0.060 ----- ----- ----- -0.170 RESID 19 (C): -1.520 0.551 ----- ----- ----- 0.353 RESID 20 (K): 1.131 0.190 ----- ----- ----- 0.360 RESID 21 (L): -0.198 -0.243 ----- ----- ----- 0.585 RESID 22 (R): -3.498 0.096 ----- ----- ----- 0.337 RESID 23 (P): ----- -0.109 ----- ----- ----- ----- RESID 24 (G): 7.790 ----- ----- ----- ----- 0.378 RESID 25 (A): 1.613 0.440 ----- ----- ----- 0.544 RESID 26 (Q): -2.139 0.194 ----- ----- ----- 0.549 RESID 27 (C): -4.146 0.037 ----- ----- ----- -0.054 RESID 28 (G): -8.166 ----- ----- ----- ----- 0.272 RESID 29 (E): -1.863 0.226 ----- ----- ----- 0.128 RESID 30 (G): -0.641 ----- ----- ----- ----- 0.105 RESID 31 (L): 0.176 0.076 ----- ----- ----- 0.305 RESID 32 (C): -2.062 0.448 ----- ----- ----- 0.629 RESID 33 (C): -0.025 -0.018 ----- ----- ----- -1.246 RESID 34 (E): 4.546 0.211 ----- ----- ----- 1.379 RESID 35 (Q): 1.188 0.024 ----- ----- ----- 0.216 RESID 36 (C): -7.893 0.590 ----- ----- ----- -0.050 RESID 37 (K): 2.272 0.256 ----- ----- ----- -0.070 RESID 38 (F): 0.319 0.487 ----- ----- ----- -0.160 RESID 39 (S): 2.026 -0.114 ----- ----- ----- 0.287 RESID 40 (R): 1.376 -0.280 ----- ----- ----- -0.033 RESID 41 (A): 1.314 -0.792 ----- ----- ----- 0.078 RESID 42 (G): 2.774 ----- ----- ----- ----- -0.108 RESID 43 (K): 2.106 -0.511 ----- ----- ----- 0.141 RESID 44 (I): 0.980 -0.183 ----- ----- ----- 0.053 RESID 45 (C): -0.861 0.581 ----- ----- ----- 0.408 RESID 46 (R): 4.755 -0.125 ----- ----- ----- 0.042 RESID 47 (I): 8.087 -0.130 ----- ----- ----- 0.091 RESID 48 (A): -0.659 -0.070 ----- ----- ----- 0.814 RESID 49 (R): -3.435 0.190 ----- ----- ----- -0.749 RESID 50 (G): -2.787 ----- ----- ----- ----- -0.817 RESID 51 (D): 2.200 0.093 ----- ----- ----- 0.995 RESID 52 (W): -1.927 -0.264 ----- ----- ----- 0.594 RESID 53 (N): -5.315 -0.150 ----- ----- ----- -0.448 RESID 54 (D): -3.466 0.212 ----- ----- ----- -0.151 RESID 55 (D): 0.779 0.424 ----- ----- ----- 0.070 RESID 56 (R): -3.175 0.189 ----- ----- ----- 0.313 RESID 57 (C): -4.076 0.525 ----- ----- ----- 0.202 RESID 58 (T): -1.399 0.320 ----- ----- ----- 1.212 RESID 59 (G): 2.346 ----- ----- ----- ----- 0.232 RESID 60 (Q): -6.904 0.352 ----- ----- ----- 0.105 RESID 61 (S): -5.527 -0.344 ----- ----- ----- -0.756 RESID 62 (A): -2.045 0.031 ----- ----- ----- 0.724 RESID 63 (D): -0.375 0.246 ----- ----- ----- 0.213 RESID 64 (C): -4.788 1.002 ----- ----- ----- 0.446 RESID 65 (P): ----- -0.194 ----- ----- ----- ----- RESID 66 (R): -2.700 0.375 ----- ----- ----- -0.201 RESID 67 (N): -2.682 -0.043 ----- ----- ----- 0.225 RESID 68 (G): 2.092 ----- ----- ----- ----- 1.030 RESID 69 (L): 2.338 -0.155 ----- ----- ----- -0.232 RESID 70 (Y): 3.622 -0.332 ----- ----- ----- 0.778 DATA CS_STAT_INFO N RMS: 3.431 ppm Count: 65 Average Difference: 0.831 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 75 Average Difference: -0.131 +/- 0.331 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: 0.505 ppm Count: 65 Average Difference: -0.144 +/- 0.487 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 123.825 -2.674 RESID 2 (K): H 8.253 8.253 8.501 -0.248 RESID 3 (E): N 121.214 121.214 121.711 -0.497 RESID 3 (E): HA 4.322 4.322 4.503 -0.181 RESID 3 (E): H 8.581 8.581 8.604 -0.023 RESID 4 (C): N 119.597 119.597 118.424 1.173 RESID 4 (C): HA 4.975 4.975 4.914 0.061 RESID 4 (C): H 8.028 8.028 8.028 -0.000 RESID 5 (D): N 119.597 119.597 124.843 -5.246 RESID 5 (D): HA 4.817 4.817 4.791 0.026 RESID 5 (D): H 8.690 8.690 9.064 -0.374 RESID 6 (C): N 112.573 112.573 111.393 1.180 RESID 6 (C): HA 4.931 4.931 4.867 0.064 RESID 6 (C): H 6.888 6.888 7.496 -0.608 RESID 7 (S): N 119.349 119.349 115.599 3.750 RESID 7 (S): HA 4.226 4.226 4.512 -0.286 RESID 7 (S): H 9.584 9.584 8.965 0.619 RESID 8 (S): N 115.557 115.557 118.380 -2.823 RESID 8 (S): HA 5.137 5.137 4.860 0.277 RESID 8 (S): H 7.776 7.776 7.883 -0.107 RESID 9 (P): HA 4.559 4.559 4.554 0.005 RESID 10 (E): N 116.738 116.738 117.412 -0.674 RESID 10 (E): HA 4.294 4.294 4.427 -0.133 RESID 10 (E): H 8.165 8.165 8.190 -0.025 RESID 11 (N): N 120.592 120.592 119.411 1.181 RESID 11 (N): HA 4.794 4.794 5.036 -0.242 RESID 11 (N): H 7.175 7.175 7.790 -0.615 RESID 12 (P): HA 4.704 4.704 4.741 -0.037 RESID 13 (C): N 117.795 117.795 114.429 3.366 RESID 13 (C): HA 4.648 4.648 4.694 -0.046 RESID 13 (C): H 8.847 8.847 8.201 0.646 RESID 14 (C): N 112.262 112.262 118.339 -6.077 RESID 14 (C): HA 5.056 5.056 5.069 -0.013 RESID 14 (C): H 7.448 7.448 7.527 -0.079 RESID 15 (D): N 121.027 121.027 121.404 -0.377 RESID 15 (D): HA 4.570 4.570 4.648 -0.078 RESID 15 (D): H 8.130 8.130 8.878 -0.748 RESID 16 (A): N 130.920 130.920 128.363 2.557 RESID 16 (A): HA 4.148 4.148 4.103 0.045 RESID 16 (A): H 8.915 8.915 8.628 0.287 RESID 17 (A): N 117.732 117.732 122.351 -4.619 RESID 17 (A): HA 4.361 4.361 4.139 0.222 RESID 17 (A): H 8.588 8.588 8.251 0.337 RESID 18 (T): N 105.299 105.299 109.233 -3.934 RESID 18 (T): HA 4.445 4.445 4.423 0.022 RESID 18 (T): H 7.660 7.660 8.066 -0.406 RESID 19 (C): N 119.038 119.038 115.806 3.232 RESID 19 (C): HA 4.642 4.642 4.202 0.440 RESID 19 (C): H 8.520 8.520 8.366 0.154 RESID 20 (K): N 118.354 118.354 117.711 0.643 RESID 20 (K): HA 4.945 4.945 4.536 0.409 RESID 20 (K): H 7.878 7.878 7.301 0.577 RESID 21 (L): N 120.405 120.405 120.876 -0.471 RESID 21 (L): HA 4.285 4.285 4.435 -0.150 RESID 21 (L): H 9.127 9.127 8.565 0.562 RESID 22 (R): N 122.457 122.457 127.426 -4.969 RESID 22 (R): HA 4.448 4.448 4.420 0.028 RESID 22 (R): H 8.403 8.403 8.020 0.383 RESID 23 (P): HA 4.389 4.389 4.504 -0.115 RESID 24 (G): N 113.629 113.629 106.903 6.726 RESID 24 (G): H 8.752 8.752 8.469 0.283 RESID 25 (A): N 123.389 123.389 121.311 2.078 RESID 25 (A): HA 4.540 4.540 4.475 0.065 RESID 25 (A): H 7.857 7.857 7.393 0.464 RESID 26 (Q): N 117.396 117.396 118.018 -0.622 RESID 26 (Q): HA 4.113 4.113 4.308 -0.195 RESID 26 (Q): H 8.745 8.745 8.428 0.317 RESID 27 (C): N 113.256 113.256 112.029 1.227 RESID 27 (C): HA 4.555 4.555 4.742 -0.187 RESID 27 (C): H 7.721 7.721 7.032 0.689 RESID 28 (G): N 104.864 104.864 107.885 -3.021 RESID 28 (G): H 9.086 9.086 8.903 0.183 RESID 29 (E): N 118.034 118.034 118.300 -0.266 RESID 29 (E): HA 4.782 4.782 4.585 0.197 RESID 29 (E): H 7.762 7.762 7.925 -0.163 RESID 30 (G): N 108.470 108.470 108.201 0.269 RESID 30 (G): H 8.315 8.315 8.196 0.119 RESID 31 (L): N 120.903 120.903 121.171 -0.268 RESID 31 (L): HA 4.354 4.354 4.482 -0.128 RESID 31 (L): H 8.895 8.895 8.449 0.446 RESID 32 (C): N 114.873 114.873 121.183 -6.310 RESID 32 (C): HA 5.108 5.108 4.530 0.578 RESID 32 (C): H 8.376 8.376 8.056 0.320 RESID 33 (C): N 121.151 121.151 122.643 -1.492 RESID 33 (C): HA 5.291 5.291 5.471 -0.180 RESID 33 (C): H 7.291 7.291 7.980 -0.689 RESID 34 (E): N 128.487 128.487 126.449 2.038 RESID 34 (E): HA 4.682 4.682 4.615 0.067 RESID 34 (E): H 9.652 9.652 8.372 1.280 RESID 35 (Q): N 125.441 125.441 118.856 6.585 RESID 35 (Q): HA 3.999 3.999 3.959 0.040 RESID 35 (Q): H 9.373 9.373 8.857 0.516 RESID 36 (C): N 105.424 105.424 112.436 -7.012 RESID 36 (C): HA 4.801 4.801 4.181 0.620 RESID 36 (C): H 8.410 8.410 8.378 0.032 RESID 37 (K): N 120.965 120.965 116.673 4.292 RESID 37 (K): HA 4.703 4.703 4.378 0.326 RESID 37 (K): H 7.939 7.939 7.171 0.768 RESID 38 (F): N 119.722 119.722 120.071 -0.349 RESID 38 (F): HA 5.141 5.141 4.897 0.244 RESID 38 (F): H 8.192 8.192 8.404 -0.212 RESID 39 (S): N 121.524 121.524 121.569 -0.045 RESID 39 (S): HA 4.274 4.274 4.449 -0.175 RESID 39 (S): H 8.963 8.963 8.393 0.570 RESID 40 (R): N 121.711 121.711 119.301 2.410 RESID 40 (R): HA 4.101 4.101 4.510 -0.409 RESID 40 (R): H 8.485 8.485 8.294 0.191 RESID 41 (A): N 123.576 123.576 123.371 0.205 RESID 41 (A): HA 3.724 3.724 4.212 -0.488 RESID 41 (A): H 8.417 8.417 8.230 0.187 RESID 42 (G): N 110.397 110.397 107.006 3.391 RESID 42 (G): H 8.520 8.520 8.793 -0.273 RESID 43 (K): N 122.643 122.643 120.046 2.597 RESID 43 (K): HA 4.149 4.149 4.715 -0.566 RESID 43 (K): H 7.441 7.441 7.297 0.144 RESID 44 (I): N 128.798 128.798 126.940 1.858 RESID 44 (I): HA 4.122 4.122 4.173 -0.051 RESID 44 (I): H 8.793 8.793 8.803 -0.010 RESID 45 (C): N 123.700 123.700 122.969 0.731 RESID 45 (C): HA 5.172 5.172 4.671 0.501 RESID 45 (C): H 9.325 9.325 8.228 1.097 RESID 46 (R): N 123.265 123.265 119.122 4.143 RESID 46 (R): HA 4.442 4.442 4.579 -0.137 RESID 46 (R): H 7.475 7.475 7.636 -0.161 RESID 47 (I): N 127.244 127.244 122.128 5.116 RESID 47 (I): HA 4.254 4.254 4.222 0.032 RESID 47 (I): H 8.417 8.417 8.388 0.029 RESID 48 (A): N 130.660 130.660 131.480 -0.820 RESID 48 (A): HA 4.245 4.245 4.685 -0.440 RESID 48 (A): H 9.322 9.322 8.381 0.941 RESID 49 (R): N 120.778 120.778 125.081 -4.303 RESID 49 (R): HA 4.407 4.407 4.285 0.122 RESID 49 (R): H 8.042 8.042 9.106 -1.064 RESID 50 (G): N 109.278 109.278 113.161 -3.883 RESID 50 (G): H 7.380 7.380 8.157 -0.777 RESID 51 (D): N 121.835 121.835 119.330 2.505 RESID 51 (D): HA 4.601 4.601 4.477 0.124 RESID 51 (D): H 8.103 8.103 6.367 1.736 RESID 52 (W): N 119.659 119.659 118.904 0.755 RESID 52 (W): HA 4.773 4.773 4.945 -0.172 RESID 52 (W): H 7.803 7.803 6.885 0.918 RESID 53 (N): N 117.297 117.297 120.018 -2.721 RESID 53 (N): HA 4.773 4.773 4.590 0.183 RESID 53 (N): H 8.212 8.212 8.526 -0.314 RESID 54 (D): N 119.908 119.908 120.288 -0.380 RESID 54 (D): HA 4.819 4.819 4.718 0.101 RESID 54 (D): H 8.090 8.090 8.278 -0.188 RESID 55 (D): N 121.524 121.524 121.825 -0.301 RESID 55 (D): HA 5.023 5.023 4.697 0.326 RESID 55 (D): H 8.520 8.520 8.402 0.117 RESID 56 (R): N 119.970 119.970 120.228 -0.258 RESID 56 (R): HA 5.291 5.291 4.923 0.368 RESID 56 (R): H 8.533 8.533 8.319 0.214 RESID 57 (C): N 119.286 119.286 123.642 -4.356 RESID 57 (C): HA 4.856 4.856 4.351 0.505 RESID 57 (C): H 9.222 9.222 9.050 0.172 RESID 58 (T): N 113.194 113.194 119.684 -6.490 RESID 58 (T): HA 4.442 4.442 4.081 0.361 RESID 58 (T): H 10.048 10.048 8.950 1.098 RESID 59 (G): N 111.765 111.765 110.719 1.046 RESID 59 (G): H 8.458 8.458 7.787 0.671 RESID 60 (Q): N 114.377 114.377 119.590 -5.213 RESID 60 (Q): HA 4.298 4.298 4.071 0.227 RESID 60 (Q): H 7.857 7.857 7.935 -0.078 RESID 61 (S): N 110.770 110.770 114.902 -4.132 RESID 61 (S): HA 3.880 3.880 4.301 -0.421 RESID 61 (S): H 6.540 6.540 7.714 -1.174 RESID 62 (A): N 125.565 125.565 126.295 -0.730 RESID 62 (A): HA 4.435 4.435 4.788 -0.353 RESID 62 (A): H 8.936 8.936 8.893 0.043 RESID 63 (D): N 117.546 117.546 118.418 -0.872 RESID 63 (D): HA 4.895 4.895 4.660 0.235 RESID 63 (D): H 8.117 8.117 7.989 0.128 RESID 64 (C): N 121.338 121.338 124.653 -3.315 RESID 64 (C): HA 5.441 5.441 4.554 0.887 RESID 64 (C): H 8.868 8.868 8.519 0.349 RESID 65 (P): HA 4.361 4.361 4.532 -0.171 RESID 66 (R): N 119.722 119.722 121.790 -2.068 RESID 66 (R): HA 4.532 4.532 4.343 0.189 RESID 66 (R): H 8.192 8.192 8.461 -0.269 RESID 67 (N): N 122.270 122.270 125.862 -3.592 RESID 67 (N): HA 4.656 4.656 4.865 -0.209 RESID 67 (N): H 8.656 8.656 9.588 -0.932 RESID 68 (G): N 110.024 110.024 108.860 1.164 RESID 68 (G): H 8.758 8.758 7.485 1.273 RESID 69 (L): N 120.841 120.841 119.104 1.737 RESID 69 (L): HA 4.207 4.207 4.107 0.100 RESID 69 (L): H 7.632 7.632 7.856 -0.224 RESID 70 (Y): N 119.224 119.224 117.703 1.521 RESID 70 (Y): HA 4.608 4.608 4.774 -0.166 RESID 70 (Y): H 7.871 7.871 7.387 0.484 N HA C CA CB H RESID 3 (E): -0.497 -0.181 ----- ----- ----- -0.023 RESID 4 (C): 1.173 0.061 ----- ----- ----- -0.000 RESID 5 (D): -5.246 0.026 ----- ----- ----- -0.374 RESID 6 (C): 1.180 0.064 ----- ----- ----- -0.608 RESID 7 (S): 3.750 -0.286 ----- ----- ----- 0.619 RESID 8 (S): -2.823 0.277 ----- ----- ----- -0.107 RESID 9 (P): ----- 0.005 ----- ----- ----- ----- RESID 10 (E): -0.674 -0.133 ----- ----- ----- -0.025 RESID 11 (N): 1.181 -0.242 ----- ----- ----- -0.615 RESID 12 (P): ----- -0.037 ----- ----- ----- ----- RESID 13 (C): 3.366 -0.046 ----- ----- ----- 0.646 RESID 14 (C): -6.077 -0.013 ----- ----- ----- -0.079 RESID 15 (D): -0.377 -0.078 ----- ----- ----- -0.748 RESID 16 (A): 2.557 0.045 ----- ----- ----- 0.287 RESID 17 (A): -4.619 0.222 ----- ----- ----- 0.337 RESID 18 (T): -3.934 0.022 ----- ----- ----- -0.406 RESID 19 (C): 3.232 0.440 ----- ----- ----- 0.154 RESID 20 (K): 0.643 0.409 ----- ----- ----- 0.577 RESID 21 (L): -0.471 -0.150 ----- ----- ----- 0.562 RESID 22 (R): -4.969 0.028 ----- ----- ----- 0.383 RESID 23 (P): ----- -0.115 ----- ----- ----- ----- RESID 24 (G): 6.726 ----- ----- ----- ----- 0.283 RESID 25 (A): 2.078 0.065 ----- ----- ----- 0.464 RESID 26 (Q): -0.622 -0.195 ----- ----- ----- 0.317 RESID 27 (C): 1.227 -0.187 ----- ----- ----- 0.689 RESID 28 (G): -3.021 ----- ----- ----- ----- 0.183 RESID 29 (E): -0.266 0.197 ----- ----- ----- -0.163 RESID 30 (G): 0.269 ----- ----- ----- ----- 0.119 RESID 31 (L): -0.268 -0.128 ----- ----- ----- 0.446 RESID 32 (C): -6.310 0.578 ----- ----- ----- 0.320 RESID 33 (C): -1.492 -0.180 ----- ----- ----- -0.689 RESID 34 (E): 2.038 0.067 ----- ----- ----- 1.280 RESID 35 (Q): 6.585 0.040 ----- ----- ----- 0.516 RESID 36 (C): -7.012 0.620 ----- ----- ----- 0.032 RESID 37 (K): 4.292 0.326 ----- ----- ----- 0.768 RESID 38 (F): -0.349 0.244 ----- ----- ----- -0.212 RESID 39 (S): -0.045 -0.175 ----- ----- ----- 0.570 RESID 40 (R): 2.410 -0.409 ----- ----- ----- 0.191 RESID 41 (A): 0.205 -0.488 ----- ----- ----- 0.187 RESID 42 (G): 3.391 ----- ----- ----- ----- -0.273 RESID 43 (K): 2.597 -0.566 ----- ----- ----- 0.144 RESID 44 (I): 1.858 -0.051 ----- ----- ----- -0.010 RESID 45 (C): 0.731 0.501 ----- ----- ----- 1.097 RESID 46 (R): 4.143 -0.137 ----- ----- ----- -0.161 RESID 47 (I): 5.116 0.032 ----- ----- ----- 0.029 RESID 48 (A): -0.820 -0.440 ----- ----- ----- 0.941 RESID 49 (R): -4.303 0.122 ----- ----- ----- -1.064 RESID 50 (G): -3.883 ----- ----- ----- ----- -0.777 RESID 51 (D): 2.505 0.124 ----- ----- ----- 1.736 RESID 52 (W): 0.755 -0.172 ----- ----- ----- 0.918 RESID 53 (N): -2.721 0.183 ----- ----- ----- -0.314 RESID 54 (D): -0.380 0.101 ----- ----- ----- -0.188 RESID 55 (D): -0.301 0.326 ----- ----- ----- 0.117 RESID 56 (R): -0.258 0.368 ----- ----- ----- 0.214 RESID 57 (C): -4.356 0.505 ----- ----- ----- 0.172 RESID 58 (T): -6.490 0.361 ----- ----- ----- 1.098 RESID 59 (G): 1.046 ----- ----- ----- ----- 0.671 RESID 60 (Q): -5.213 0.227 ----- ----- ----- -0.078 RESID 61 (S): -4.132 -0.421 ----- ----- ----- -1.174 RESID 62 (A): -0.730 -0.353 ----- ----- ----- 0.043 RESID 63 (D): -0.872 0.235 ----- ----- ----- 0.128 RESID 64 (C): -3.315 0.887 ----- ----- ----- 0.349 RESID 65 (P): ----- -0.171 ----- ----- ----- ----- RESID 66 (R): -2.068 0.189 ----- ----- ----- -0.269 RESID 67 (N): -3.592 -0.209 ----- ----- ----- -0.932 RESID 68 (G): 1.164 ----- ----- ----- ----- 1.273 RESID 69 (L): 1.737 0.100 ----- ----- ----- -0.224 RESID 70 (Y): 1.521 -0.166 ----- ----- ----- 0.484 DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 65 Average Difference: 0.395 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 75 Average Difference: -0.067 +/- 0.331 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: 0.585 ppm Count: 65 Average Difference: -0.147 +/- 0.570 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.755 0.396 RESID 2 (K): H 8.253 8.253 8.362 -0.109 RESID 3 (E): N 121.214 121.214 118.465 2.749 RESID 3 (E): HA 4.322 4.322 4.405 -0.083 RESID 3 (E): H 8.581 8.581 8.576 0.005 RESID 4 (C): N 119.597 119.597 119.559 0.038 RESID 4 (C): HA 4.975 4.975 4.808 0.167 RESID 4 (C): H 8.028 8.028 8.393 -0.365 RESID 5 (D): N 119.597 119.597 124.664 -5.067 RESID 5 (D): HA 4.817 4.817 4.638 0.179 RESID 5 (D): H 8.690 8.690 9.034 -0.344 RESID 6 (C): N 112.573 112.573 116.011 -3.438 RESID 6 (C): HA 4.931 4.931 4.838 0.093 RESID 6 (C): H 6.888 6.888 7.689 -0.801 RESID 7 (S): N 119.349 119.349 116.044 3.305 RESID 7 (S): HA 4.226 4.226 4.385 -0.159 RESID 7 (S): H 9.584 9.584 8.691 0.893 RESID 8 (S): N 115.557 115.557 118.328 -2.771 RESID 8 (S): HA 5.137 5.137 4.922 0.215 RESID 8 (S): H 7.776 7.776 7.575 0.201 RESID 9 (P): HA 4.559 4.559 4.481 0.078 RESID 10 (E): N 116.738 116.738 117.499 -0.761 RESID 10 (E): HA 4.294 4.294 4.481 -0.187 RESID 10 (E): H 8.165 8.165 8.180 -0.015 RESID 11 (N): N 120.592 120.592 119.448 1.144 RESID 11 (N): HA 4.794 4.794 4.911 -0.117 RESID 11 (N): H 7.175 7.175 7.525 -0.350 RESID 12 (P): HA 4.704 4.704 4.464 0.240 RESID 13 (C): N 117.795 117.795 117.101 0.694 RESID 13 (C): HA 4.648 4.648 4.254 0.394 RESID 13 (C): H 8.847 8.847 8.104 0.743 RESID 14 (C): N 112.262 112.262 115.906 -3.644 RESID 14 (C): HA 5.056 5.056 4.968 0.088 RESID 14 (C): H 7.448 7.448 7.258 0.190 RESID 15 (D): N 121.027 121.027 125.153 -4.126 RESID 15 (D): HA 4.570 4.570 4.417 0.153 RESID 15 (D): H 8.130 8.130 8.851 -0.721 RESID 16 (A): N 130.920 130.920 128.096 2.824 RESID 16 (A): HA 4.148 4.148 4.152 -0.004 RESID 16 (A): H 8.915 8.915 8.517 0.398 RESID 17 (A): N 117.732 117.732 121.344 -3.612 RESID 17 (A): HA 4.361 4.361 4.106 0.255 RESID 17 (A): H 8.588 8.588 8.417 0.171 RESID 18 (T): N 105.299 105.299 108.361 -3.062 RESID 18 (T): HA 4.445 4.445 4.340 0.105 RESID 18 (T): H 7.660 7.660 7.850 -0.190 RESID 19 (C): N 119.038 119.038 115.572 3.466 RESID 19 (C): HA 4.642 4.642 4.204 0.438 RESID 19 (C): H 8.520 8.520 7.461 1.059 RESID 20 (K): N 118.354 118.354 117.577 0.777 RESID 20 (K): HA 4.945 4.945 4.660 0.285 RESID 20 (K): H 7.878 7.878 7.376 0.502 RESID 21 (L): N 120.405 120.405 121.488 -1.083 RESID 21 (L): HA 4.285 4.285 4.351 -0.066 RESID 21 (L): H 9.127 9.127 8.771 0.356 RESID 22 (R): N 122.457 122.457 126.212 -3.755 RESID 22 (R): HA 4.448 4.448 4.360 0.088 RESID 22 (R): H 8.403 8.403 7.954 0.449 RESID 23 (P): HA 4.389 4.389 4.523 -0.134 RESID 24 (G): N 113.629 113.629 107.299 6.330 RESID 24 (G): H 8.752 8.752 8.417 0.335 RESID 25 (A): N 123.389 123.389 122.680 0.709 RESID 25 (A): HA 4.540 4.540 4.402 0.138 RESID 25 (A): H 7.857 7.857 7.743 0.114 RESID 26 (Q): N 117.396 117.396 119.448 -2.052 RESID 26 (Q): HA 4.113 4.113 4.164 -0.051 RESID 26 (Q): H 8.745 8.745 8.552 0.193 RESID 27 (C): N 113.256 113.256 113.134 0.122 RESID 27 (C): HA 4.555 4.555 4.624 -0.069 RESID 27 (C): H 7.721 7.721 7.417 0.304 RESID 28 (G): N 104.864 104.864 108.443 -3.579 RESID 28 (G): H 9.086 9.086 8.909 0.177 RESID 29 (E): N 118.034 118.034 117.045 0.989 RESID 29 (E): HA 4.782 4.782 4.419 0.363 RESID 29 (E): H 7.762 7.762 7.582 0.180 RESID 30 (G): N 108.470 108.470 107.613 0.857 RESID 30 (G): H 8.315 8.315 7.973 0.342 RESID 31 (L): N 120.903 120.903 120.845 0.058 RESID 31 (L): HA 4.354 4.354 4.283 0.071 RESID 31 (L): H 8.895 8.895 8.315 0.580 RESID 32 (C): N 114.873 114.873 119.205 -4.332 RESID 32 (C): HA 5.108 5.108 4.692 0.416 RESID 32 (C): H 8.376 8.376 7.631 0.745 RESID 33 (C): N 121.151 121.151 122.235 -1.084 RESID 33 (C): HA 5.291 5.291 5.322 -0.031 RESID 33 (C): H 7.291 7.291 8.975 -1.684 RESID 34 (E): N 128.487 128.487 124.439 4.048 RESID 34 (E): HA 4.682 4.682 4.450 0.232 RESID 34 (E): H 9.652 9.652 8.427 1.225 RESID 35 (Q): N 125.441 125.441 122.941 2.500 RESID 35 (Q): HA 3.999 3.999 3.923 0.076 RESID 35 (Q): H 9.373 9.373 9.143 0.230 RESID 36 (C): N 105.424 105.424 112.987 -7.563 RESID 36 (C): HA 4.801 4.801 4.087 0.714 RESID 36 (C): H 8.410 8.410 8.362 0.048 RESID 37 (K): N 120.965 120.965 118.250 2.715 RESID 37 (K): HA 4.703 4.703 4.602 0.101 RESID 37 (K): H 7.939 7.939 7.491 0.448 RESID 38 (F): N 119.722 119.722 122.428 -2.706 RESID 38 (F): HA 5.141 5.141 4.715 0.426 RESID 38 (F): H 8.192 8.192 8.979 -0.787 RESID 39 (S): N 121.524 121.524 122.447 -0.923 RESID 39 (S): HA 4.274 4.274 4.447 -0.173 RESID 39 (S): H 8.963 8.963 8.400 0.563 RESID 40 (R): N 121.711 121.711 119.506 2.205 RESID 40 (R): HA 4.101 4.101 4.434 -0.333 RESID 40 (R): H 8.485 8.485 8.194 0.291 RESID 41 (A): N 123.576 123.576 121.628 1.948 RESID 41 (A): HA 3.724 3.724 4.671 -0.947 RESID 41 (A): H 8.417 8.417 8.356 0.061 RESID 42 (G): N 110.397 110.397 108.245 2.152 RESID 42 (G): H 8.520 8.520 8.311 0.209 RESID 43 (K): N 122.643 122.643 120.209 2.434 RESID 43 (K): HA 4.149 4.149 4.665 -0.516 RESID 43 (K): H 7.441 7.441 7.252 0.189 RESID 44 (I): N 128.798 128.798 127.888 0.910 RESID 44 (I): HA 4.122 4.122 4.253 -0.131 RESID 44 (I): H 8.793 8.793 8.757 0.036 RESID 45 (C): N 123.700 123.700 122.371 1.329 RESID 45 (C): HA 5.172 5.172 4.694 0.478 RESID 45 (C): H 9.325 9.325 7.892 1.433 RESID 46 (R): N 123.265 123.265 118.251 5.014 RESID 46 (R): HA 4.442 4.442 4.569 -0.127 RESID 46 (R): H 7.475 7.475 7.534 -0.059 RESID 47 (I): N 127.244 127.244 119.215 8.029 RESID 47 (I): HA 4.254 4.254 4.676 -0.422 RESID 47 (I): H 8.417 8.417 8.472 -0.055 RESID 48 (A): N 130.660 130.660 129.790 0.870 RESID 48 (A): HA 4.245 4.245 4.390 -0.145 RESID 48 (A): H 9.322 9.322 8.655 0.667 RESID 49 (R): N 120.778 120.778 119.505 1.273 RESID 49 (R): HA 4.407 4.407 4.435 -0.028 RESID 49 (R): H 8.042 8.042 8.771 -0.729 RESID 50 (G): N 109.278 109.278 110.578 -1.300 RESID 50 (G): H 7.380 7.380 8.145 -0.765 RESID 51 (D): N 121.835 121.835 119.212 2.623 RESID 51 (D): HA 4.601 4.601 4.545 0.056 RESID 51 (D): H 8.103 8.103 6.156 1.947 RESID 52 (W): N 119.659 119.659 118.215 1.444 RESID 52 (W): HA 4.773 4.773 4.976 -0.203 RESID 52 (W): H 7.803 7.803 6.723 1.080 RESID 53 (N): N 117.297 117.297 120.012 -2.715 RESID 53 (N): HA 4.773 4.773 4.628 0.145 RESID 53 (N): H 8.212 8.212 8.648 -0.436 RESID 54 (D): N 119.908 119.908 119.819 0.089 RESID 54 (D): HA 4.819 4.819 4.639 0.180 RESID 54 (D): H 8.090 8.090 8.574 -0.484 RESID 55 (D): N 121.524 121.524 119.601 1.923 RESID 55 (D): HA 5.023 5.023 4.696 0.327 RESID 55 (D): H 8.520 8.520 8.148 0.372 RESID 56 (R): N 119.970 119.970 120.370 -0.400 RESID 56 (R): HA 5.291 5.291 4.943 0.348 RESID 56 (R): H 8.533 8.533 8.323 0.210 RESID 57 (C): N 119.286 119.286 124.788 -5.502 RESID 57 (C): HA 4.856 4.856 4.481 0.375 RESID 57 (C): H 9.222 9.222 9.204 0.018 RESID 58 (T): N 113.194 113.194 114.626 -1.432 RESID 58 (T): HA 4.442 4.442 4.139 0.303 RESID 58 (T): H 10.048 10.048 8.856 1.192 RESID 59 (G): N 111.765 111.765 109.597 2.168 RESID 59 (G): H 8.458 8.458 7.922 0.536 RESID 60 (Q): N 114.377 114.377 119.302 -4.925 RESID 60 (Q): HA 4.298 4.298 4.115 0.183 RESID 60 (Q): H 7.857 7.857 7.813 0.044 RESID 61 (S): N 110.770 110.770 114.076 -3.306 RESID 61 (S): HA 3.880 3.880 4.073 -0.193 RESID 61 (S): H 6.540 6.540 7.365 -0.825 RESID 62 (A): N 125.565 125.565 127.094 -1.529 RESID 62 (A): HA 4.435 4.435 4.744 -0.309 RESID 62 (A): H 8.936 8.936 8.844 0.092 RESID 63 (D): N 117.546 117.546 120.121 -2.575 RESID 63 (D): HA 4.895 4.895 4.743 0.152 RESID 63 (D): H 8.117 8.117 7.877 0.240 RESID 64 (C): N 121.338 121.338 126.046 -4.708 RESID 64 (C): HA 5.441 5.441 4.445 0.996 RESID 64 (C): H 8.868 8.868 8.329 0.539 RESID 65 (P): HA 4.361 4.361 4.429 -0.068 RESID 66 (R): N 119.722 119.722 119.887 -0.165 RESID 66 (R): HA 4.532 4.532 4.471 0.061 RESID 66 (R): H 8.192 8.192 8.341 -0.149 RESID 67 (N): N 122.270 122.270 121.910 0.360 RESID 67 (N): HA 4.656 4.656 4.822 -0.166 RESID 67 (N): H 8.656 8.656 8.519 0.137 RESID 68 (G): N 110.024 110.024 106.954 3.070 RESID 68 (G): H 8.758 8.758 8.121 0.637 RESID 69 (L): N 120.841 120.841 119.761 1.080 RESID 69 (L): HA 4.207 4.207 3.718 0.489 RESID 69 (L): H 7.632 7.632 7.682 -0.050 RESID 70 (Y): N 119.224 119.224 117.588 1.636 RESID 70 (Y): HA 4.608 4.608 4.485 0.123 RESID 70 (Y): H 7.871 7.871 7.295 0.576 N HA C CA CB H RESID 3 (E): 2.749 -0.083 ----- ----- ----- 0.005 RESID 4 (C): 0.038 0.167 ----- ----- ----- -0.365 RESID 5 (D): -5.067 0.179 ----- ----- ----- -0.344 RESID 6 (C): -3.438 0.093 ----- ----- ----- -0.801 RESID 7 (S): 3.305 -0.159 ----- ----- ----- 0.893 RESID 8 (S): -2.771 0.215 ----- ----- ----- 0.201 RESID 9 (P): ----- 0.078 ----- ----- ----- ----- RESID 10 (E): -0.761 -0.187 ----- ----- ----- -0.015 RESID 11 (N): 1.144 -0.117 ----- ----- ----- -0.350 RESID 12 (P): ----- 0.240 ----- ----- ----- ----- RESID 13 (C): 0.694 0.394 ----- ----- ----- 0.743 RESID 14 (C): -3.644 0.088 ----- ----- ----- 0.190 RESID 15 (D): -4.126 0.153 ----- ----- ----- -0.721 RESID 16 (A): 2.824 -0.004 ----- ----- ----- 0.398 RESID 17 (A): -3.612 0.255 ----- ----- ----- 0.171 RESID 18 (T): -3.062 0.105 ----- ----- ----- -0.190 RESID 19 (C): 3.466 0.438 ----- ----- ----- 1.059 RESID 20 (K): 0.777 0.285 ----- ----- ----- 0.502 RESID 21 (L): -1.083 -0.066 ----- ----- ----- 0.356 RESID 22 (R): -3.755 0.088 ----- ----- ----- 0.449 RESID 23 (P): ----- -0.134 ----- ----- ----- ----- RESID 24 (G): 6.330 ----- ----- ----- ----- 0.335 RESID 25 (A): 0.709 0.138 ----- ----- ----- 0.114 RESID 26 (Q): -2.052 -0.051 ----- ----- ----- 0.193 RESID 27 (C): 0.122 -0.069 ----- ----- ----- 0.304 RESID 28 (G): -3.579 ----- ----- ----- ----- 0.177 RESID 29 (E): 0.989 0.363 ----- ----- ----- 0.180 RESID 30 (G): 0.857 ----- ----- ----- ----- 0.342 RESID 31 (L): 0.058 0.071 ----- ----- ----- 0.580 RESID 32 (C): -4.332 0.416 ----- ----- ----- 0.745 RESID 33 (C): -1.084 -0.031 ----- ----- ----- -1.684 RESID 34 (E): 4.048 0.232 ----- ----- ----- 1.225 RESID 35 (Q): 2.500 0.076 ----- ----- ----- 0.230 RESID 36 (C): -7.563 0.714 ----- ----- ----- 0.048 RESID 37 (K): 2.715 0.101 ----- ----- ----- 0.448 RESID 38 (F): -2.706 0.426 ----- ----- ----- -0.787 RESID 39 (S): -0.923 -0.173 ----- ----- ----- 0.563 RESID 40 (R): 2.205 -0.333 ----- ----- ----- 0.291 RESID 41 (A): 1.948 -0.947 ----- ----- ----- 0.061 RESID 42 (G): 2.152 ----- ----- ----- ----- 0.209 RESID 43 (K): 2.434 -0.516 ----- ----- ----- 0.189 RESID 44 (I): 0.910 -0.131 ----- ----- ----- 0.036 RESID 45 (C): 1.329 0.478 ----- ----- ----- 1.433 RESID 46 (R): 5.014 -0.127 ----- ----- ----- -0.059 RESID 47 (I): 8.029 -0.422 ----- ----- ----- -0.055 RESID 48 (A): 0.870 -0.145 ----- ----- ----- 0.667 RESID 49 (R): 1.273 -0.028 ----- ----- ----- -0.729 RESID 50 (G): -1.300 ----- ----- ----- ----- -0.765 RESID 51 (D): 2.623 0.056 ----- ----- ----- 1.947 RESID 52 (W): 1.444 -0.203 ----- ----- ----- 1.080 RESID 53 (N): -2.715 0.145 ----- ----- ----- -0.436 RESID 54 (D): 0.089 0.180 ----- ----- ----- -0.484 RESID 55 (D): 1.923 0.327 ----- ----- ----- 0.372 RESID 56 (R): -0.400 0.348 ----- ----- ----- 0.210 RESID 57 (C): -5.502 0.375 ----- ----- ----- 0.018 RESID 58 (T): -1.432 0.303 ----- ----- ----- 1.192 RESID 59 (G): 2.168 ----- ----- ----- ----- 0.536 RESID 60 (Q): -4.925 0.183 ----- ----- ----- 0.044 RESID 61 (S): -3.306 -0.193 ----- ----- ----- -0.825 RESID 62 (A): -1.529 -0.309 ----- ----- ----- 0.092 RESID 63 (D): -2.575 0.152 ----- ----- ----- 0.240 RESID 64 (C): -4.708 0.996 ----- ----- ----- 0.539 RESID 65 (P): ----- -0.068 ----- ----- ----- ----- RESID 66 (R): -0.165 0.061 ----- ----- ----- -0.149 RESID 67 (N): 0.360 -0.166 ----- ----- ----- 0.137 RESID 68 (G): 3.070 ----- ----- ----- ----- 0.637 RESID 69 (L): 1.080 0.489 ----- ----- ----- -0.050 RESID 70 (Y): 1.636 0.123 ----- ----- ----- 0.576 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 65 Average Difference: 0.121 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 75 Average Difference: -0.102 +/- 0.344 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: 0.616 ppm Count: 65 Average Difference: -0.185 +/- 0.592 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 122.962 -1.811 RESID 2 (K): H 8.253 8.253 8.249 0.004 RESID 3 (E): N 121.214 121.214 119.104 2.110 RESID 3 (E): HA 4.322 4.322 4.403 -0.081 RESID 3 (E): H 8.581 8.581 8.562 0.019 RESID 4 (C): N 119.597 119.597 119.680 -0.083 RESID 4 (C): HA 4.975 4.975 4.600 0.375 RESID 4 (C): H 8.028 8.028 7.580 0.448 RESID 5 (D): N 119.597 119.597 124.600 -5.003 RESID 5 (D): HA 4.817 4.817 5.001 -0.184 RESID 5 (D): H 8.690 8.690 9.257 -0.567 RESID 6 (C): N 112.573 112.573 116.036 -3.463 RESID 6 (C): HA 4.931 4.931 4.968 -0.037 RESID 6 (C): H 6.888 6.888 7.634 -0.746 RESID 7 (S): N 119.349 119.349 117.738 1.611 RESID 7 (S): HA 4.226 4.226 4.578 -0.352 RESID 7 (S): H 9.584 9.584 8.851 0.733 RESID 8 (S): N 115.557 115.557 118.225 -2.668 RESID 8 (S): HA 5.137 5.137 4.891 0.246 RESID 8 (S): H 7.776 7.776 7.672 0.104 RESID 9 (P): HA 4.559 4.559 4.475 0.084 RESID 10 (E): N 116.738 116.738 115.898 0.840 RESID 10 (E): HA 4.294 4.294 4.330 -0.036 RESID 10 (E): H 8.165 8.165 8.285 -0.120 RESID 11 (N): N 120.592 120.592 119.724 0.868 RESID 11 (N): HA 4.794 4.794 4.928 -0.134 RESID 11 (N): H 7.175 7.175 7.500 -0.325 RESID 12 (P): HA 4.704 4.704 4.490 0.214 RESID 13 (C): N 117.795 117.795 116.956 0.839 RESID 13 (C): HA 4.648 4.648 4.321 0.327 RESID 13 (C): H 8.847 8.847 8.276 0.571 RESID 14 (C): N 112.262 112.262 116.619 -4.357 RESID 14 (C): HA 5.056 5.056 4.933 0.123 RESID 14 (C): H 7.448 7.448 7.392 0.056 RESID 15 (D): N 121.027 121.027 124.696 -3.669 RESID 15 (D): HA 4.570 4.570 4.465 0.105 RESID 15 (D): H 8.130 8.130 8.438 -0.308 RESID 16 (A): N 130.920 130.920 130.462 0.458 RESID 16 (A): HA 4.148 4.148 4.068 0.080 RESID 16 (A): H 8.915 8.915 8.558 0.357 RESID 17 (A): N 117.732 117.732 121.822 -4.090 RESID 17 (A): HA 4.361 4.361 4.130 0.231 RESID 17 (A): H 8.588 8.588 8.237 0.351 RESID 18 (T): N 105.299 105.299 108.556 -3.257 RESID 18 (T): HA 4.445 4.445 4.438 0.007 RESID 18 (T): H 7.660 7.660 7.649 0.011 RESID 19 (C): N 119.038 119.038 120.159 -1.121 RESID 19 (C): HA 4.642 4.642 4.083 0.559 RESID 19 (C): H 8.520 8.520 8.735 -0.215 RESID 20 (K): N 118.354 118.354 117.574 0.780 RESID 20 (K): HA 4.945 4.945 4.777 0.168 RESID 20 (K): H 7.878 7.878 7.652 0.226 RESID 21 (L): N 120.405 120.405 119.767 0.638 RESID 21 (L): HA 4.285 4.285 4.401 -0.116 RESID 21 (L): H 9.127 9.127 8.524 0.603 RESID 22 (R): N 122.457 122.457 125.103 -2.646 RESID 22 (R): HA 4.448 4.448 4.307 0.141 RESID 22 (R): H 8.403 8.403 8.152 0.251 RESID 23 (P): HA 4.389 4.389 4.532 -0.143 RESID 24 (G): N 113.629 113.629 105.811 7.818 RESID 24 (G): H 8.752 8.752 8.316 0.436 RESID 25 (A): N 123.389 123.389 122.193 1.196 RESID 25 (A): HA 4.540 4.540 4.193 0.347 RESID 25 (A): H 7.857 7.857 7.549 0.308 RESID 26 (Q): N 117.396 117.396 120.262 -2.866 RESID 26 (Q): HA 4.113 4.113 4.092 0.021 RESID 26 (Q): H 8.745 8.745 8.265 0.480 RESID 27 (C): N 113.256 113.256 116.084 -2.828 RESID 27 (C): HA 4.555 4.555 4.942 -0.387 RESID 27 (C): H 7.721 7.721 7.631 0.090 RESID 28 (G): N 104.864 104.864 109.570 -4.706 RESID 28 (G): H 9.086 9.086 8.972 0.114 RESID 29 (E): N 118.034 118.034 118.619 -0.585 RESID 29 (E): HA 4.782 4.782 4.539 0.243 RESID 29 (E): H 7.762 7.762 7.554 0.208 RESID 30 (G): N 108.470 108.470 108.338 0.132 RESID 30 (G): H 8.315 8.315 7.960 0.355 RESID 31 (L): N 120.903 120.903 121.684 -0.781 RESID 31 (L): HA 4.354 4.354 4.342 0.012 RESID 31 (L): H 8.895 8.895 8.551 0.344 RESID 32 (C): N 114.873 114.873 116.125 -1.252 RESID 32 (C): HA 5.108 5.108 4.488 0.620 RESID 32 (C): H 8.376 8.376 7.952 0.424 RESID 33 (C): N 121.151 121.151 121.171 -0.020 RESID 33 (C): HA 5.291 5.291 5.375 -0.084 RESID 33 (C): H 7.291 7.291 7.617 -0.326 RESID 34 (E): N 128.487 128.487 125.519 2.968 RESID 34 (E): HA 4.682 4.682 4.312 0.370 RESID 34 (E): H 9.652 9.652 8.161 1.491 RESID 35 (Q): N 125.441 125.441 123.714 1.727 RESID 35 (Q): HA 3.999 3.999 4.116 -0.117 RESID 35 (Q): H 9.373 9.373 8.857 0.516 RESID 36 (C): N 105.424 105.424 113.829 -8.405 RESID 36 (C): HA 4.801 4.801 4.280 0.521 RESID 36 (C): H 8.410 8.410 8.285 0.125 RESID 37 (K): N 120.965 120.965 116.735 4.230 RESID 37 (K): HA 4.703 4.703 4.633 0.070 RESID 37 (K): H 7.939 7.939 7.646 0.293 RESID 38 (F): N 119.722 119.722 120.883 -1.161 RESID 38 (F): HA 5.141 5.141 4.872 0.269 RESID 38 (F): H 8.192 8.192 8.711 -0.519 RESID 39 (S): N 121.524 121.524 119.830 1.694 RESID 39 (S): HA 4.274 4.274 4.413 -0.139 RESID 39 (S): H 8.963 8.963 9.097 -0.134 RESID 40 (R): N 121.711 121.711 118.840 2.871 RESID 40 (R): HA 4.101 4.101 4.448 -0.347 RESID 40 (R): H 8.485 8.485 8.549 -0.064 RESID 41 (A): N 123.576 123.576 122.186 1.390 RESID 41 (A): HA 3.724 3.724 4.357 -0.633 RESID 41 (A): H 8.417 8.417 8.299 0.118 RESID 42 (G): N 110.397 110.397 107.469 2.928 RESID 42 (G): H 8.520 8.520 8.573 -0.053 RESID 43 (K): N 122.643 122.643 120.230 2.413 RESID 43 (K): HA 4.149 4.149 4.527 -0.378 RESID 43 (K): H 7.441 7.441 7.271 0.170 RESID 44 (I): N 128.798 128.798 128.856 -0.058 RESID 44 (I): HA 4.122 4.122 4.356 -0.234 RESID 44 (I): H 8.793 8.793 8.652 0.141 RESID 45 (C): N 123.700 123.700 126.272 -2.572 RESID 45 (C): HA 5.172 5.172 4.314 0.858 RESID 45 (C): H 9.325 9.325 8.520 0.805 RESID 46 (R): N 123.265 123.265 119.152 4.113 RESID 46 (R): HA 4.442 4.442 4.567 -0.125 RESID 46 (R): H 7.475 7.475 7.466 0.009 RESID 47 (I): N 127.244 127.244 121.874 5.370 RESID 47 (I): HA 4.254 4.254 4.051 0.203 RESID 47 (I): H 8.417 8.417 8.383 0.034 RESID 48 (A): N 130.660 130.660 131.202 -0.542 RESID 48 (A): HA 4.245 4.245 4.528 -0.283 RESID 48 (A): H 9.322 9.322 8.518 0.804 RESID 49 (R): N 120.778 120.778 126.256 -5.478 RESID 49 (R): HA 4.407 4.407 4.207 0.200 RESID 49 (R): H 8.042 8.042 9.014 -0.972 RESID 50 (G): N 109.278 109.278 113.831 -4.553 RESID 50 (G): H 7.380 7.380 8.057 -0.677 RESID 51 (D): N 121.835 121.835 119.177 2.658 RESID 51 (D): HA 4.601 4.601 4.546 0.055 RESID 51 (D): H 8.103 8.103 7.162 0.941 RESID 52 (W): N 119.659 119.659 119.453 0.206 RESID 52 (W): HA 4.773 4.773 5.060 -0.287 RESID 52 (W): H 7.803 7.803 6.712 1.091 RESID 53 (N): N 117.297 117.297 119.619 -2.322 RESID 53 (N): HA 4.773 4.773 4.661 0.112 RESID 53 (N): H 8.212 8.212 8.474 -0.262 RESID 54 (D): N 119.908 119.908 123.743 -3.835 RESID 54 (D): HA 4.819 4.819 4.660 0.159 RESID 54 (D): H 8.090 8.090 8.416 -0.326 RESID 55 (D): N 121.524 121.524 118.857 2.667 RESID 55 (D): HA 5.023 5.023 4.908 0.115 RESID 55 (D): H 8.520 8.520 8.094 0.426 RESID 56 (R): N 119.970 119.970 123.185 -3.215 RESID 56 (R): HA 5.291 5.291 4.792 0.499 RESID 56 (R): H 8.533 8.533 8.403 0.130 RESID 57 (C): N 119.286 119.286 121.465 -2.179 RESID 57 (C): HA 4.856 4.856 4.442 0.414 RESID 57 (C): H 9.222 9.222 8.830 0.392 RESID 58 (T): N 113.194 113.194 116.179 -2.985 RESID 58 (T): HA 4.442 4.442 4.170 0.272 RESID 58 (T): H 10.048 10.048 9.022 1.026 RESID 59 (G): N 111.765 111.765 110.141 1.624 RESID 59 (G): H 8.458 8.458 8.560 -0.102 RESID 60 (Q): N 114.377 114.377 119.366 -4.989 RESID 60 (Q): HA 4.298 4.298 4.659 -0.361 RESID 60 (Q): H 7.857 7.857 7.479 0.378 RESID 61 (S): N 110.770 110.770 114.266 -3.496 RESID 61 (S): HA 3.880 3.880 4.244 -0.364 RESID 61 (S): H 6.540 6.540 7.452 -0.912 RESID 62 (A): N 125.565 125.565 127.324 -1.759 RESID 62 (A): HA 4.435 4.435 3.881 0.554 RESID 62 (A): H 8.936 8.936 8.142 0.794 RESID 63 (D): N 117.546 117.546 118.495 -0.949 RESID 63 (D): HA 4.895 4.895 4.671 0.224 RESID 63 (D): H 8.117 8.117 7.795 0.322 RESID 64 (C): N 121.338 121.338 125.089 -3.751 RESID 64 (C): HA 5.441 5.441 4.300 1.141 RESID 64 (C): H 8.868 8.868 8.302 0.566 RESID 65 (P): HA 4.361 4.361 4.480 -0.119 RESID 66 (R): N 119.722 119.722 118.373 1.349 RESID 66 (R): HA 4.532 4.532 4.310 0.222 RESID 66 (R): H 8.192 8.192 8.356 -0.164 RESID 67 (N): N 122.270 122.270 122.359 -0.089 RESID 67 (N): HA 4.656 4.656 4.763 -0.107 RESID 67 (N): H 8.656 8.656 8.940 -0.284 RESID 68 (G): N 110.024 110.024 107.869 2.155 RESID 68 (G): H 8.758 8.758 7.989 0.769 RESID 69 (L): N 120.841 120.841 118.731 2.110 RESID 69 (L): HA 4.207 4.207 4.259 -0.052 RESID 69 (L): H 7.632 7.632 7.882 -0.250 RESID 70 (Y): N 119.224 119.224 124.213 -4.989 RESID 70 (Y): HA 4.608 4.608 4.527 0.081 RESID 70 (Y): H 7.871 7.871 8.295 -0.424 N HA C CA CB H RESID 3 (E): 2.110 -0.081 ----- ----- ----- 0.019 RESID 4 (C): -0.083 0.375 ----- ----- ----- 0.448 RESID 5 (D): -5.003 -0.184 ----- ----- ----- -0.567 RESID 6 (C): -3.463 -0.037 ----- ----- ----- -0.746 RESID 7 (S): 1.611 -0.352 ----- ----- ----- 0.733 RESID 8 (S): -2.668 0.246 ----- ----- ----- 0.104 RESID 9 (P): ----- 0.084 ----- ----- ----- ----- RESID 10 (E): 0.840 -0.036 ----- ----- ----- -0.120 RESID 11 (N): 0.868 -0.134 ----- ----- ----- -0.325 RESID 12 (P): ----- 0.214 ----- ----- ----- ----- RESID 13 (C): 0.839 0.327 ----- ----- ----- 0.571 RESID 14 (C): -4.357 0.123 ----- ----- ----- 0.056 RESID 15 (D): -3.669 0.105 ----- ----- ----- -0.308 RESID 16 (A): 0.458 0.080 ----- ----- ----- 0.357 RESID 17 (A): -4.090 0.231 ----- ----- ----- 0.351 RESID 18 (T): -3.257 0.007 ----- ----- ----- 0.011 RESID 19 (C): -1.121 0.559 ----- ----- ----- -0.215 RESID 20 (K): 0.780 0.168 ----- ----- ----- 0.226 RESID 21 (L): 0.638 -0.116 ----- ----- ----- 0.603 RESID 22 (R): -2.646 0.141 ----- ----- ----- 0.251 RESID 23 (P): ----- -0.143 ----- ----- ----- ----- RESID 24 (G): 7.818 ----- ----- ----- ----- 0.436 RESID 25 (A): 1.196 0.347 ----- ----- ----- 0.308 RESID 26 (Q): -2.866 0.021 ----- ----- ----- 0.480 RESID 27 (C): -2.828 -0.387 ----- ----- ----- 0.090 RESID 28 (G): -4.706 ----- ----- ----- ----- 0.114 RESID 29 (E): -0.585 0.243 ----- ----- ----- 0.208 RESID 30 (G): 0.132 ----- ----- ----- ----- 0.355 RESID 31 (L): -0.781 0.012 ----- ----- ----- 0.344 RESID 32 (C): -1.252 0.620 ----- ----- ----- 0.424 RESID 33 (C): -0.020 -0.084 ----- ----- ----- -0.326 RESID 34 (E): 2.968 0.370 ----- ----- ----- 1.491 RESID 35 (Q): 1.727 -0.117 ----- ----- ----- 0.516 RESID 36 (C): -8.405 0.521 ----- ----- ----- 0.125 RESID 37 (K): 4.230 0.070 ----- ----- ----- 0.293 RESID 38 (F): -1.161 0.269 ----- ----- ----- -0.519 RESID 39 (S): 1.694 -0.139 ----- ----- ----- -0.134 RESID 40 (R): 2.871 -0.347 ----- ----- ----- -0.064 RESID 41 (A): 1.390 -0.633 ----- ----- ----- 0.118 RESID 42 (G): 2.928 ----- ----- ----- ----- -0.053 RESID 43 (K): 2.413 -0.378 ----- ----- ----- 0.170 RESID 44 (I): -0.058 -0.234 ----- ----- ----- 0.141 RESID 45 (C): -2.572 0.858 ----- ----- ----- 0.805 RESID 46 (R): 4.113 -0.125 ----- ----- ----- 0.009 RESID 47 (I): 5.370 0.203 ----- ----- ----- 0.034 RESID 48 (A): -0.542 -0.283 ----- ----- ----- 0.804 RESID 49 (R): -5.478 0.200 ----- ----- ----- -0.972 RESID 50 (G): -4.553 ----- ----- ----- ----- -0.677 RESID 51 (D): 2.658 0.055 ----- ----- ----- 0.941 RESID 52 (W): 0.206 -0.287 ----- ----- ----- 1.091 RESID 53 (N): -2.322 0.112 ----- ----- ----- -0.262 RESID 54 (D): -3.835 0.159 ----- ----- ----- -0.326 RESID 55 (D): 2.667 0.115 ----- ----- ----- 0.426 RESID 56 (R): -3.215 0.499 ----- ----- ----- 0.130 RESID 57 (C): -2.179 0.414 ----- ----- ----- 0.392 RESID 58 (T): -2.985 0.272 ----- ----- ----- 1.026 RESID 59 (G): 1.624 ----- ----- ----- ----- -0.102 RESID 60 (Q): -4.989 -0.361 ----- ----- ----- 0.378 RESID 61 (S): -3.496 -0.364 ----- ----- ----- -0.912 RESID 62 (A): -1.759 0.554 ----- ----- ----- 0.794 RESID 63 (D): -0.949 0.224 ----- ----- ----- 0.322 RESID 64 (C): -3.751 1.141 ----- ----- ----- 0.566 RESID 65 (P): ----- -0.119 ----- ----- ----- ----- RESID 66 (R): 1.349 0.222 ----- ----- ----- -0.164 RESID 67 (N): -0.089 -0.107 ----- ----- ----- -0.284 RESID 68 (G): 2.155 ----- ----- ----- ----- 0.769 RESID 69 (L): 2.110 -0.052 ----- ----- ----- -0.250 RESID 70 (Y): -4.989 0.081 ----- ----- ----- -0.424 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 65 Average Difference: 0.658 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 75 Average Difference: -0.110 +/- 0.346 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: 0.501 ppm Count: 65 Average Difference: -0.155 +/- 0.480 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 120.516 0.635 RESID 2 (K): H 8.253 8.253 8.298 -0.045 RESID 3 (E): N 121.214 121.214 119.853 1.361 RESID 3 (E): HA 4.322 4.322 4.375 -0.053 RESID 3 (E): H 8.581 8.581 8.114 0.467 RESID 4 (C): N 119.597 119.597 121.614 -2.017 RESID 4 (C): HA 4.975 4.975 4.609 0.366 RESID 4 (C): H 8.028 8.028 8.248 -0.220 RESID 5 (D): N 119.597 119.597 126.621 -7.024 RESID 5 (D): HA 4.817 4.817 4.641 0.176 RESID 5 (D): H 8.690 8.690 8.493 0.197 RESID 6 (C): N 112.573 112.573 113.894 -1.321 RESID 6 (C): HA 4.931 4.931 4.853 0.078 RESID 6 (C): H 6.888 6.888 7.388 -0.500 RESID 7 (S): N 119.349 119.349 116.223 3.126 RESID 7 (S): HA 4.226 4.226 4.529 -0.303 RESID 7 (S): H 9.584 9.584 8.795 0.789 RESID 8 (S): N 115.557 115.557 117.492 -1.935 RESID 8 (S): HA 5.137 5.137 4.572 0.565 RESID 8 (S): H 7.776 7.776 8.128 -0.352 RESID 9 (P): HA 4.559 4.559 4.503 0.056 RESID 10 (E): N 116.738 116.738 117.288 -0.550 RESID 10 (E): HA 4.294 4.294 4.353 -0.059 RESID 10 (E): H 8.165 8.165 8.145 0.020 RESID 11 (N): N 120.592 120.592 119.450 1.142 RESID 11 (N): HA 4.794 4.794 4.871 -0.077 RESID 11 (N): H 7.175 7.175 7.435 -0.260 RESID 12 (P): HA 4.704 4.704 4.714 -0.010 RESID 13 (C): N 117.795 117.795 115.548 2.247 RESID 13 (C): HA 4.648 4.648 4.602 0.046 RESID 13 (C): H 8.847 8.847 8.205 0.642 RESID 14 (C): N 112.262 112.262 116.126 -3.864 RESID 14 (C): HA 5.056 5.056 4.633 0.422 RESID 14 (C): H 7.448 7.448 7.607 -0.159 RESID 15 (D): N 121.027 121.027 121.823 -0.796 RESID 15 (D): HA 4.570 4.570 4.713 -0.143 RESID 15 (D): H 8.130 8.130 8.597 -0.467 RESID 16 (A): N 130.920 130.920 130.686 0.234 RESID 16 (A): HA 4.148 4.148 4.040 0.108 RESID 16 (A): H 8.915 8.915 8.725 0.190 RESID 17 (A): N 117.732 117.732 122.355 -4.623 RESID 17 (A): HA 4.361 4.361 3.991 0.370 RESID 17 (A): H 8.588 8.588 8.291 0.297 RESID 18 (T): N 105.299 105.299 108.947 -3.648 RESID 18 (T): HA 4.445 4.445 4.214 0.231 RESID 18 (T): H 7.660 7.660 7.730 -0.070 RESID 19 (C): N 119.038 119.038 118.575 0.463 RESID 19 (C): HA 4.642 4.642 4.129 0.513 RESID 19 (C): H 8.520 8.520 8.413 0.107 RESID 20 (K): N 118.354 118.354 117.975 0.379 RESID 20 (K): HA 4.945 4.945 4.706 0.239 RESID 20 (K): H 7.878 7.878 7.546 0.332 RESID 21 (L): N 120.405 120.405 119.600 0.805 RESID 21 (L): HA 4.285 4.285 4.298 -0.013 RESID 21 (L): H 9.127 9.127 8.502 0.625 RESID 22 (R): N 122.457 122.457 124.511 -2.054 RESID 22 (R): HA 4.448 4.448 4.546 -0.098 RESID 22 (R): H 8.403 8.403 8.239 0.164 RESID 23 (P): HA 4.389 4.389 4.489 -0.100 RESID 24 (G): N 113.629 113.629 107.118 6.511 RESID 24 (G): H 8.752 8.752 8.396 0.356 RESID 25 (A): N 123.389 123.389 123.634 -0.245 RESID 25 (A): HA 4.540 4.540 4.489 0.051 RESID 25 (A): H 7.857 7.857 8.090 -0.233 RESID 26 (Q): N 117.396 117.396 118.581 -1.185 RESID 26 (Q): HA 4.113 4.113 4.270 -0.157 RESID 26 (Q): H 8.745 8.745 8.599 0.146 RESID 27 (C): N 113.256 113.256 115.669 -2.413 RESID 27 (C): HA 4.555 4.555 4.841 -0.286 RESID 27 (C): H 7.721 7.721 7.681 0.040 RESID 28 (G): N 104.864 104.864 108.294 -3.430 RESID 28 (G): H 9.086 9.086 8.806 0.280 RESID 29 (E): N 118.034 118.034 117.728 0.306 RESID 29 (E): HA 4.782 4.782 4.498 0.284 RESID 29 (E): H 7.762 7.762 7.796 -0.034 RESID 30 (G): N 108.470 108.470 108.451 0.019 RESID 30 (G): H 8.315 8.315 8.093 0.222 RESID 31 (L): N 120.903 120.903 122.313 -1.410 RESID 31 (L): HA 4.354 4.354 4.126 0.228 RESID 31 (L): H 8.895 8.895 8.406 0.489 RESID 32 (C): N 114.873 114.873 116.963 -2.090 RESID 32 (C): HA 5.108 5.108 4.480 0.628 RESID 32 (C): H 8.376 8.376 8.091 0.285 RESID 33 (C): N 121.151 121.151 120.734 0.417 RESID 33 (C): HA 5.291 5.291 5.508 -0.217 RESID 33 (C): H 7.291 7.291 7.854 -0.563 RESID 34 (E): N 128.487 128.487 126.326 2.161 RESID 34 (E): HA 4.682 4.682 4.622 0.060 RESID 34 (E): H 9.652 9.652 8.767 0.885 RESID 35 (Q): N 125.441 125.441 120.278 5.163 RESID 35 (Q): HA 3.999 3.999 3.954 0.045 RESID 35 (Q): H 9.373 9.373 9.106 0.267 RESID 36 (C): N 105.424 105.424 109.739 -4.315 RESID 36 (C): HA 4.801 4.801 4.217 0.584 RESID 36 (C): H 8.410 8.410 8.596 -0.186 RESID 37 (K): N 120.965 120.965 118.539 2.426 RESID 37 (K): HA 4.703 4.703 5.030 -0.327 RESID 37 (K): H 7.939 7.939 7.688 0.251 RESID 38 (F): N 119.722 119.722 120.019 -0.297 RESID 38 (F): HA 5.141 5.141 5.051 0.090 RESID 38 (F): H 8.192 8.192 8.281 -0.089 RESID 39 (S): N 121.524 121.524 121.441 0.083 RESID 39 (S): HA 4.274 4.274 4.470 -0.196 RESID 39 (S): H 8.963 8.963 9.115 -0.152 RESID 40 (R): N 121.711 121.711 120.286 1.425 RESID 40 (R): HA 4.101 4.101 4.496 -0.395 RESID 40 (R): H 8.485 8.485 8.428 0.057 RESID 41 (A): N 123.576 123.576 121.721 1.855 RESID 41 (A): HA 3.724 3.724 4.498 -0.774 RESID 41 (A): H 8.417 8.417 8.361 0.056 RESID 42 (G): N 110.397 110.397 107.460 2.937 RESID 42 (G): H 8.520 8.520 8.358 0.162 RESID 43 (K): N 122.643 122.643 120.136 2.507 RESID 43 (K): HA 4.149 4.149 4.555 -0.406 RESID 43 (K): H 7.441 7.441 7.300 0.141 RESID 44 (I): N 128.798 128.798 130.022 -1.224 RESID 44 (I): HA 4.122 4.122 4.380 -0.258 RESID 44 (I): H 8.793 8.793 8.787 0.006 RESID 45 (C): N 123.700 123.700 123.733 -0.033 RESID 45 (C): HA 5.172 5.172 4.233 0.939 RESID 45 (C): H 9.325 9.325 8.785 0.540 RESID 46 (R): N 123.265 123.265 117.234 6.031 RESID 46 (R): HA 4.442 4.442 4.540 -0.098 RESID 46 (R): H 7.475 7.475 7.371 0.104 RESID 47 (I): N 127.244 127.244 118.092 9.152 RESID 47 (I): HA 4.254 4.254 4.725 -0.471 RESID 47 (I): H 8.417 8.417 8.328 0.089 RESID 48 (A): N 130.660 130.660 123.375 7.285 RESID 48 (A): HA 4.245 4.245 4.798 -0.553 RESID 48 (A): H 9.322 9.322 8.625 0.697 RESID 49 (R): N 120.778 120.778 124.224 -3.446 RESID 49 (R): HA 4.407 4.407 4.257 0.150 RESID 49 (R): H 8.042 8.042 9.169 -1.127 RESID 50 (G): N 109.278 109.278 111.130 -1.852 RESID 50 (G): H 7.380 7.380 8.116 -0.736 RESID 51 (D): N 121.835 121.835 120.072 1.763 RESID 51 (D): HA 4.601 4.601 4.717 -0.116 RESID 51 (D): H 8.103 8.103 7.476 0.627 RESID 52 (W): N 119.659 119.659 118.132 1.527 RESID 52 (W): HA 4.773 4.773 4.999 -0.226 RESID 52 (W): H 7.803 7.803 6.791 1.012 RESID 53 (N): N 117.297 117.297 120.797 -3.500 RESID 53 (N): HA 4.773 4.773 4.524 0.249 RESID 53 (N): H 8.212 8.212 8.537 -0.325 RESID 54 (D): N 119.908 119.908 124.545 -4.637 RESID 54 (D): HA 4.819 4.819 4.927 -0.108 RESID 54 (D): H 8.090 8.090 8.418 -0.328 RESID 55 (D): N 121.524 121.524 120.260 1.264 RESID 55 (D): HA 5.023 5.023 4.878 0.145 RESID 55 (D): H 8.520 8.520 8.121 0.399 RESID 56 (R): N 119.970 119.970 123.338 -3.368 RESID 56 (R): HA 5.291 5.291 4.918 0.373 RESID 56 (R): H 8.533 8.533 8.426 0.107 RESID 57 (C): N 119.286 119.286 125.425 -6.139 RESID 57 (C): HA 4.856 4.856 4.432 0.424 RESID 57 (C): H 9.222 9.222 9.041 0.181 RESID 58 (T): N 113.194 113.194 115.750 -2.556 RESID 58 (T): HA 4.442 4.442 4.272 0.170 RESID 58 (T): H 10.048 10.048 8.962 1.086 RESID 59 (G): N 111.765 111.765 109.937 1.828 RESID 59 (G): H 8.458 8.458 8.335 0.123 RESID 60 (Q): N 114.377 114.377 121.107 -6.730 RESID 60 (Q): HA 4.298 4.298 4.671 -0.373 RESID 60 (Q): H 7.857 7.857 7.996 -0.139 RESID 61 (S): N 110.770 110.770 114.296 -3.526 RESID 61 (S): HA 3.880 3.880 4.376 -0.496 RESID 61 (S): H 6.540 6.540 7.505 -0.965 RESID 62 (A): N 125.565 125.565 126.473 -0.908 RESID 62 (A): HA 4.435 4.435 3.583 0.852 RESID 62 (A): H 8.936 8.936 8.104 0.832 RESID 63 (D): N 117.546 117.546 115.626 1.920 RESID 63 (D): HA 4.895 4.895 4.516 0.379 RESID 63 (D): H 8.117 8.117 7.952 0.165 RESID 64 (C): N 121.338 121.338 121.419 -0.081 RESID 64 (C): HA 5.441 5.441 4.680 0.761 RESID 64 (C): H 8.868 8.868 8.351 0.517 RESID 65 (P): HA 4.361 4.361 4.511 -0.150 RESID 66 (R): N 119.722 119.722 121.918 -2.196 RESID 66 (R): HA 4.532 4.532 4.164 0.368 RESID 66 (R): H 8.192 8.192 8.357 -0.165 RESID 67 (N): N 122.270 122.270 122.929 -0.659 RESID 67 (N): HA 4.656 4.656 4.859 -0.203 RESID 67 (N): H 8.656 8.656 8.734 -0.078 RESID 68 (G): N 110.024 110.024 108.835 1.189 RESID 68 (G): H 8.758 8.758 8.000 0.758 RESID 69 (L): N 120.841 120.841 119.180 1.661 RESID 69 (L): HA 4.207 4.207 4.251 -0.044 RESID 69 (L): H 7.632 7.632 7.488 0.144 RESID 70 (Y): N 119.224 119.224 119.592 -0.368 RESID 70 (Y): HA 4.608 4.608 4.558 0.050 RESID 70 (Y): H 7.871 7.871 7.196 0.675 N HA C CA CB H RESID 3 (E): 1.361 -0.053 ----- ----- ----- 0.467 RESID 4 (C): -2.017 0.366 ----- ----- ----- -0.220 RESID 5 (D): -7.024 0.176 ----- ----- ----- 0.197 RESID 6 (C): -1.321 0.078 ----- ----- ----- -0.500 RESID 7 (S): 3.126 -0.303 ----- ----- ----- 0.789 RESID 8 (S): -1.935 0.565 ----- ----- ----- -0.352 RESID 9 (P): ----- 0.056 ----- ----- ----- ----- RESID 10 (E): -0.550 -0.059 ----- ----- ----- 0.020 RESID 11 (N): 1.142 -0.077 ----- ----- ----- -0.260 RESID 12 (P): ----- -0.010 ----- ----- ----- ----- RESID 13 (C): 2.247 0.046 ----- ----- ----- 0.642 RESID 14 (C): -3.864 0.422 ----- ----- ----- -0.159 RESID 15 (D): -0.796 -0.143 ----- ----- ----- -0.467 RESID 16 (A): 0.234 0.108 ----- ----- ----- 0.190 RESID 17 (A): -4.623 0.370 ----- ----- ----- 0.297 RESID 18 (T): -3.648 0.231 ----- ----- ----- -0.070 RESID 19 (C): 0.463 0.513 ----- ----- ----- 0.107 RESID 20 (K): 0.379 0.239 ----- ----- ----- 0.332 RESID 21 (L): 0.805 -0.013 ----- ----- ----- 0.625 RESID 22 (R): -2.054 -0.098 ----- ----- ----- 0.164 RESID 23 (P): ----- -0.100 ----- ----- ----- ----- RESID 24 (G): 6.511 ----- ----- ----- ----- 0.356 RESID 25 (A): -0.245 0.051 ----- ----- ----- -0.233 RESID 26 (Q): -1.185 -0.157 ----- ----- ----- 0.146 RESID 27 (C): -2.413 -0.286 ----- ----- ----- 0.040 RESID 28 (G): -3.430 ----- ----- ----- ----- 0.280 RESID 29 (E): 0.306 0.284 ----- ----- ----- -0.034 RESID 30 (G): 0.019 ----- ----- ----- ----- 0.222 RESID 31 (L): -1.410 0.228 ----- ----- ----- 0.489 RESID 32 (C): -2.090 0.628 ----- ----- ----- 0.285 RESID 33 (C): 0.417 -0.217 ----- ----- ----- -0.563 RESID 34 (E): 2.161 0.060 ----- ----- ----- 0.885 RESID 35 (Q): 5.163 0.045 ----- ----- ----- 0.267 RESID 36 (C): -4.315 0.584 ----- ----- ----- -0.186 RESID 37 (K): 2.426 -0.327 ----- ----- ----- 0.251 RESID 38 (F): -0.297 0.090 ----- ----- ----- -0.089 RESID 39 (S): 0.083 -0.196 ----- ----- ----- -0.152 RESID 40 (R): 1.425 -0.395 ----- ----- ----- 0.057 RESID 41 (A): 1.855 -0.774 ----- ----- ----- 0.056 RESID 42 (G): 2.937 ----- ----- ----- ----- 0.162 RESID 43 (K): 2.507 -0.406 ----- ----- ----- 0.141 RESID 44 (I): -1.224 -0.258 ----- ----- ----- 0.006 RESID 45 (C): -0.033 0.939 ----- ----- ----- 0.540 RESID 46 (R): 6.031 -0.098 ----- ----- ----- 0.104 RESID 47 (I): 9.152 -0.471 ----- ----- ----- 0.089 RESID 48 (A): 7.285 -0.553 ----- ----- ----- 0.697 RESID 49 (R): -3.446 0.150 ----- ----- ----- -1.127 RESID 50 (G): -1.852 ----- ----- ----- ----- -0.736 RESID 51 (D): 1.763 -0.116 ----- ----- ----- 0.627 RESID 52 (W): 1.527 -0.226 ----- ----- ----- 1.012 RESID 53 (N): -3.500 0.249 ----- ----- ----- -0.325 RESID 54 (D): -4.637 -0.108 ----- ----- ----- -0.328 RESID 55 (D): 1.264 0.145 ----- ----- ----- 0.399 RESID 56 (R): -3.368 0.373 ----- ----- ----- 0.107 RESID 57 (C): -6.139 0.424 ----- ----- ----- 0.181 RESID 58 (T): -2.556 0.170 ----- ----- ----- 1.086 RESID 59 (G): 1.828 ----- ----- ----- ----- 0.123 RESID 60 (Q): -6.730 -0.373 ----- ----- ----- -0.139 RESID 61 (S): -3.526 -0.496 ----- ----- ----- -0.965 RESID 62 (A): -0.908 0.852 ----- ----- ----- 0.832 RESID 63 (D): 1.920 0.379 ----- ----- ----- 0.165 RESID 64 (C): -0.081 0.761 ----- ----- ----- 0.517 RESID 65 (P): ----- -0.150 ----- ----- ----- ----- RESID 66 (R): -2.196 0.368 ----- ----- ----- -0.165 RESID 67 (N): -0.659 -0.203 ----- ----- ----- -0.078 RESID 68 (G): 1.189 ----- ----- ----- ----- 0.758 RESID 69 (L): 1.661 -0.044 ----- ----- ----- 0.144 RESID 70 (Y): -0.368 0.050 ----- ----- ----- 0.675 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 65 Average Difference: 0.225 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 75 Average Difference: -0.087 +/- 0.383 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: 0.453 ppm Count: 65 Average Difference: -0.128 +/- 0.438 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 123.197 -2.046 RESID 2 (K): H 8.253 8.253 8.235 0.018 RESID 3 (E): N 121.214 121.214 117.833 3.381 RESID 3 (E): HA 4.322 4.322 4.320 0.002 RESID 3 (E): H 8.581 8.581 8.529 0.052 RESID 4 (C): N 119.597 119.597 121.365 -1.768 RESID 4 (C): HA 4.975 4.975 4.865 0.110 RESID 4 (C): H 8.028 8.028 8.098 -0.070 RESID 5 (D): N 119.597 119.597 124.350 -4.753 RESID 5 (D): HA 4.817 4.817 4.766 0.051 RESID 5 (D): H 8.690 8.690 8.870 -0.180 RESID 6 (C): N 112.573 112.573 114.315 -1.742 RESID 6 (C): HA 4.931 4.931 4.732 0.199 RESID 6 (C): H 6.888 6.888 7.304 -0.416 RESID 7 (S): N 119.349 119.349 115.489 3.860 RESID 7 (S): HA 4.226 4.226 4.582 -0.356 RESID 7 (S): H 9.584 9.584 8.796 0.788 RESID 8 (S): N 115.557 115.557 118.562 -3.005 RESID 8 (S): HA 5.137 5.137 4.929 0.208 RESID 8 (S): H 7.776 7.776 7.725 0.051 RESID 9 (P): HA 4.559 4.559 4.561 -0.002 RESID 10 (E): N 116.738 116.738 117.067 -0.329 RESID 10 (E): HA 4.294 4.294 4.327 -0.033 RESID 10 (E): H 8.165 8.165 8.269 -0.104 RESID 11 (N): N 120.592 120.592 119.530 1.062 RESID 11 (N): HA 4.794 4.794 4.897 -0.103 RESID 11 (N): H 7.175 7.175 7.545 -0.370 RESID 12 (P): HA 4.704 4.704 4.461 0.243 RESID 13 (C): N 117.795 117.795 117.312 0.483 RESID 13 (C): HA 4.648 4.648 4.560 0.088 RESID 13 (C): H 8.847 8.847 8.853 -0.006 RESID 14 (C): N 112.262 112.262 117.744 -5.482 RESID 14 (C): HA 5.056 5.056 4.982 0.074 RESID 14 (C): H 7.448 7.448 7.432 0.016 RESID 15 (D): N 121.027 121.027 125.215 -4.188 RESID 15 (D): HA 4.570 4.570 4.497 0.073 RESID 15 (D): H 8.130 8.130 8.786 -0.656 RESID 16 (A): N 130.920 130.920 129.606 1.314 RESID 16 (A): HA 4.148 4.148 4.024 0.124 RESID 16 (A): H 8.915 8.915 8.724 0.191 RESID 17 (A): N 117.732 117.732 122.308 -4.576 RESID 17 (A): HA 4.361 4.361 4.035 0.326 RESID 17 (A): H 8.588 8.588 8.148 0.440 RESID 18 (T): N 105.299 105.299 112.005 -6.706 RESID 18 (T): HA 4.445 4.445 4.247 0.198 RESID 18 (T): H 7.660 7.660 7.986 -0.326 RESID 19 (C): N 119.038 119.038 120.173 -1.135 RESID 19 (C): HA 4.642 4.642 4.157 0.485 RESID 19 (C): H 8.520 8.520 8.171 0.349 RESID 20 (K): N 118.354 118.354 117.009 1.345 RESID 20 (K): HA 4.945 4.945 4.696 0.249 RESID 20 (K): H 7.878 7.878 7.516 0.362 RESID 21 (L): N 120.405 120.405 121.023 -0.618 RESID 21 (L): HA 4.285 4.285 4.445 -0.160 RESID 21 (L): H 9.127 9.127 8.570 0.557 RESID 22 (R): N 122.457 122.457 126.160 -3.703 RESID 22 (R): HA 4.448 4.448 4.394 0.054 RESID 22 (R): H 8.403 8.403 8.329 0.074 RESID 23 (P): HA 4.389 4.389 4.571 -0.182 RESID 24 (G): N 113.629 113.629 106.472 7.157 RESID 24 (G): H 8.752 8.752 8.266 0.486 RESID 25 (A): N 123.389 123.389 121.710 1.679 RESID 25 (A): HA 4.540 4.540 4.278 0.262 RESID 25 (A): H 7.857 7.857 7.349 0.508 RESID 26 (Q): N 117.396 117.396 118.985 -1.589 RESID 26 (Q): HA 4.113 4.113 4.104 0.009 RESID 26 (Q): H 8.745 8.745 8.371 0.374 RESID 27 (C): N 113.256 113.256 118.815 -5.559 RESID 27 (C): HA 4.555 4.555 4.981 -0.426 RESID 27 (C): H 7.721 7.721 7.573 0.148 RESID 28 (G): N 104.864 104.864 112.745 -7.881 RESID 28 (G): H 9.086 9.086 8.922 0.164 RESID 29 (E): N 118.034 118.034 118.970 -0.936 RESID 29 (E): HA 4.782 4.782 4.409 0.373 RESID 29 (E): H 7.762 7.762 7.816 -0.054 RESID 30 (G): N 108.470 108.470 109.912 -1.442 RESID 30 (G): H 8.315 8.315 8.128 0.187 RESID 31 (L): N 120.903 120.903 121.092 -0.189 RESID 31 (L): HA 4.354 4.354 4.279 0.075 RESID 31 (L): H 8.895 8.895 8.500 0.395 RESID 32 (C): N 114.873 114.873 115.283 -0.410 RESID 32 (C): HA 5.108 5.108 4.503 0.605 RESID 32 (C): H 8.376 8.376 8.074 0.302 RESID 33 (C): N 121.151 121.151 121.525 -0.374 RESID 33 (C): HA 5.291 5.291 5.575 -0.284 RESID 33 (C): H 7.291 7.291 7.777 -0.486 RESID 34 (E): N 128.487 128.487 124.710 3.777 RESID 34 (E): HA 4.682 4.682 4.538 0.144 RESID 34 (E): H 9.652 9.652 8.265 1.387 RESID 35 (Q): N 125.441 125.441 122.752 2.689 RESID 35 (Q): HA 3.999 3.999 4.043 -0.044 RESID 35 (Q): H 9.373 9.373 8.988 0.385 RESID 36 (C): N 105.424 105.424 114.170 -8.746 RESID 36 (C): HA 4.801 4.801 4.407 0.394 RESID 36 (C): H 8.410 8.410 8.633 -0.223 RESID 37 (K): N 120.965 120.965 117.313 3.652 RESID 37 (K): HA 4.703 4.703 4.692 0.011 RESID 37 (K): H 7.939 7.939 7.046 0.893 RESID 38 (F): N 119.722 119.722 120.425 -0.703 RESID 38 (F): HA 5.141 5.141 4.712 0.429 RESID 38 (F): H 8.192 8.192 8.708 -0.516 RESID 39 (S): N 121.524 121.524 121.381 0.143 RESID 39 (S): HA 4.274 4.274 4.529 -0.255 RESID 39 (S): H 8.963 8.963 9.008 -0.045 RESID 40 (R): N 121.711 121.711 120.257 1.454 RESID 40 (R): HA 4.101 4.101 4.451 -0.350 RESID 40 (R): H 8.485 8.485 8.494 -0.009 RESID 41 (A): N 123.576 123.576 121.438 2.138 RESID 41 (A): HA 3.724 3.724 4.588 -0.864 RESID 41 (A): H 8.417 8.417 8.447 -0.030 RESID 42 (G): N 110.397 110.397 107.560 2.837 RESID 42 (G): H 8.520 8.520 8.366 0.154 RESID 43 (K): N 122.643 122.643 120.623 2.020 RESID 43 (K): HA 4.149 4.149 4.693 -0.544 RESID 43 (K): H 7.441 7.441 7.292 0.149 RESID 44 (I): N 128.798 128.798 128.083 0.715 RESID 44 (I): HA 4.122 4.122 4.395 -0.273 RESID 44 (I): H 8.793 8.793 8.738 0.055 RESID 45 (C): N 123.700 123.700 123.666 0.034 RESID 45 (C): HA 5.172 5.172 4.730 0.442 RESID 45 (C): H 9.325 9.325 8.418 0.907 RESID 46 (R): N 123.265 123.265 119.055 4.210 RESID 46 (R): HA 4.442 4.442 4.594 -0.152 RESID 46 (R): H 7.475 7.475 7.667 -0.192 RESID 47 (I): N 127.244 127.244 120.856 6.388 RESID 47 (I): HA 4.254 4.254 4.307 -0.053 RESID 47 (I): H 8.417 8.417 8.433 -0.016 RESID 48 (A): N 130.660 130.660 130.153 0.507 RESID 48 (A): HA 4.245 4.245 4.469 -0.224 RESID 48 (A): H 9.322 9.322 8.390 0.932 RESID 49 (R): N 120.778 120.778 119.508 1.270 RESID 49 (R): HA 4.407 4.407 4.348 0.059 RESID 49 (R): H 8.042 8.042 8.724 -0.682 RESID 50 (G): N 109.278 109.278 110.034 -0.756 RESID 50 (G): H 7.380 7.380 8.022 -0.642 RESID 51 (D): N 121.835 121.835 117.980 3.855 RESID 51 (D): HA 4.601 4.601 4.355 0.246 RESID 51 (D): H 8.103 8.103 7.115 0.988 RESID 52 (W): N 119.659 119.659 121.726 -2.067 RESID 52 (W): HA 4.773 4.773 4.493 0.280 RESID 52 (W): H 7.803 7.803 7.523 0.280 RESID 53 (N): N 117.297 117.297 120.346 -3.049 RESID 53 (N): HA 4.773 4.773 4.442 0.331 RESID 53 (N): H 8.212 8.212 8.444 -0.232 RESID 54 (D): N 119.908 119.908 117.864 2.044 RESID 54 (D): HA 4.819 4.819 4.736 0.083 RESID 54 (D): H 8.090 8.090 8.327 -0.237 RESID 55 (D): N 121.524 121.524 120.595 0.929 RESID 55 (D): HA 5.023 5.023 4.820 0.203 RESID 55 (D): H 8.520 8.520 8.265 0.255 RESID 56 (R): N 119.970 119.970 120.219 -0.249 RESID 56 (R): HA 5.291 5.291 4.964 0.327 RESID 56 (R): H 8.533 8.533 8.329 0.204 RESID 57 (C): N 119.286 119.286 123.228 -3.942 RESID 57 (C): HA 4.856 4.856 4.314 0.542 RESID 57 (C): H 9.222 9.222 9.074 0.148 RESID 58 (T): N 113.194 113.194 114.696 -1.502 RESID 58 (T): HA 4.442 4.442 4.135 0.307 RESID 58 (T): H 10.048 10.048 8.808 1.240 RESID 59 (G): N 111.765 111.765 108.178 3.587 RESID 59 (G): H 8.458 8.458 8.204 0.254 RESID 60 (Q): N 114.377 114.377 116.898 -2.521 RESID 60 (Q): HA 4.298 4.298 4.773 -0.475 RESID 60 (Q): H 7.857 7.857 8.194 -0.337 RESID 61 (S): N 110.770 110.770 113.867 -3.097 RESID 61 (S): HA 3.880 3.880 4.380 -0.500 RESID 61 (S): H 6.540 6.540 7.386 -0.846 RESID 62 (A): N 125.565 125.565 128.381 -2.816 RESID 62 (A): HA 4.435 4.435 3.835 0.600 RESID 62 (A): H 8.936 8.936 7.963 0.973 RESID 63 (D): N 117.546 117.546 117.973 -0.427 RESID 63 (D): HA 4.895 4.895 4.529 0.366 RESID 63 (D): H 8.117 8.117 7.934 0.183 RESID 64 (C): N 121.338 121.338 126.248 -4.910 RESID 64 (C): HA 5.441 5.441 4.408 1.033 RESID 64 (C): H 8.868 8.868 8.432 0.436 RESID 65 (P): HA 4.361 4.361 4.497 -0.136 RESID 66 (R): N 119.722 119.722 118.608 1.114 RESID 66 (R): HA 4.532 4.532 4.469 0.063 RESID 66 (R): H 8.192 8.192 8.235 -0.043 RESID 67 (N): N 122.270 122.270 121.109 1.161 RESID 67 (N): HA 4.656 4.656 4.682 -0.026 RESID 67 (N): H 8.656 8.656 8.733 -0.077 RESID 68 (G): N 110.024 110.024 108.307 1.717 RESID 68 (G): H 8.758 8.758 7.712 1.046 RESID 69 (L): N 120.841 120.841 114.530 6.311 RESID 69 (L): HA 4.207 4.207 4.410 -0.203 RESID 69 (L): H 7.632 7.632 7.123 0.509 RESID 70 (Y): N 119.224 119.224 118.437 0.787 RESID 70 (Y): HA 4.608 4.608 4.841 -0.233 RESID 70 (Y): H 7.871 7.871 6.592 1.279 N HA C CA CB H RESID 3 (E): 3.381 0.002 ----- ----- ----- 0.052 RESID 4 (C): -1.768 0.110 ----- ----- ----- -0.070 RESID 5 (D): -4.753 0.051 ----- ----- ----- -0.180 RESID 6 (C): -1.742 0.199 ----- ----- ----- -0.416 RESID 7 (S): 3.860 -0.356 ----- ----- ----- 0.788 RESID 8 (S): -3.005 0.208 ----- ----- ----- 0.051 RESID 9 (P): ----- -0.002 ----- ----- ----- ----- RESID 10 (E): -0.329 -0.033 ----- ----- ----- -0.104 RESID 11 (N): 1.062 -0.103 ----- ----- ----- -0.370 RESID 12 (P): ----- 0.243 ----- ----- ----- ----- RESID 13 (C): 0.483 0.088 ----- ----- ----- -0.006 RESID 14 (C): -5.482 0.074 ----- ----- ----- 0.016 RESID 15 (D): -4.188 0.073 ----- ----- ----- -0.656 RESID 16 (A): 1.314 0.124 ----- ----- ----- 0.191 RESID 17 (A): -4.576 0.326 ----- ----- ----- 0.440 RESID 18 (T): -6.706 0.198 ----- ----- ----- -0.326 RESID 19 (C): -1.135 0.485 ----- ----- ----- 0.349 RESID 20 (K): 1.345 0.249 ----- ----- ----- 0.362 RESID 21 (L): -0.618 -0.160 ----- ----- ----- 0.557 RESID 22 (R): -3.703 0.054 ----- ----- ----- 0.074 RESID 23 (P): ----- -0.182 ----- ----- ----- ----- RESID 24 (G): 7.157 ----- ----- ----- ----- 0.486 RESID 25 (A): 1.679 0.262 ----- ----- ----- 0.508 RESID 26 (Q): -1.589 0.009 ----- ----- ----- 0.374 RESID 27 (C): -5.559 -0.426 ----- ----- ----- 0.148 RESID 28 (G): -7.881 ----- ----- ----- ----- 0.164 RESID 29 (E): -0.936 0.373 ----- ----- ----- -0.054 RESID 30 (G): -1.442 ----- ----- ----- ----- 0.187 RESID 31 (L): -0.189 0.075 ----- ----- ----- 0.395 RESID 32 (C): -0.410 0.605 ----- ----- ----- 0.302 RESID 33 (C): -0.374 -0.284 ----- ----- ----- -0.486 RESID 34 (E): 3.777 0.144 ----- ----- ----- 1.387 RESID 35 (Q): 2.689 -0.044 ----- ----- ----- 0.385 RESID 36 (C): -8.746 0.394 ----- ----- ----- -0.223 RESID 37 (K): 3.652 0.011 ----- ----- ----- 0.893 RESID 38 (F): -0.703 0.429 ----- ----- ----- -0.516 RESID 39 (S): 0.143 -0.255 ----- ----- ----- -0.045 RESID 40 (R): 1.454 -0.350 ----- ----- ----- -0.009 RESID 41 (A): 2.138 -0.864 ----- ----- ----- -0.030 RESID 42 (G): 2.837 ----- ----- ----- ----- 0.154 RESID 43 (K): 2.020 -0.544 ----- ----- ----- 0.149 RESID 44 (I): 0.715 -0.273 ----- ----- ----- 0.055 RESID 45 (C): 0.034 0.442 ----- ----- ----- 0.907 RESID 46 (R): 4.210 -0.152 ----- ----- ----- -0.192 RESID 47 (I): 6.388 -0.053 ----- ----- ----- -0.016 RESID 48 (A): 0.507 -0.224 ----- ----- ----- 0.932 RESID 49 (R): 1.270 0.059 ----- ----- ----- -0.682 RESID 50 (G): -0.756 ----- ----- ----- ----- -0.642 RESID 51 (D): 3.855 0.246 ----- ----- ----- 0.988 RESID 52 (W): -2.067 0.280 ----- ----- ----- 0.280 RESID 53 (N): -3.049 0.331 ----- ----- ----- -0.232 RESID 54 (D): 2.044 0.083 ----- ----- ----- -0.237 RESID 55 (D): 0.929 0.203 ----- ----- ----- 0.255 RESID 56 (R): -0.249 0.327 ----- ----- ----- 0.204 RESID 57 (C): -3.942 0.542 ----- ----- ----- 0.148 RESID 58 (T): -1.502 0.307 ----- ----- ----- 1.240 RESID 59 (G): 3.587 ----- ----- ----- ----- 0.254 RESID 60 (Q): -2.521 -0.475 ----- ----- ----- -0.337 RESID 61 (S): -3.097 -0.500 ----- ----- ----- -0.846 RESID 62 (A): -2.816 0.600 ----- ----- ----- 0.973 RESID 63 (D): -0.427 0.366 ----- ----- ----- 0.183 RESID 64 (C): -4.910 1.033 ----- ----- ----- 0.436 RESID 65 (P): ----- -0.136 ----- ----- ----- ----- RESID 66 (R): 1.114 0.063 ----- ----- ----- -0.043 RESID 67 (N): 1.161 -0.026 ----- ----- ----- -0.077 RESID 68 (G): 1.717 ----- ----- ----- ----- 1.046 RESID 69 (L): 6.311 -0.203 ----- ----- ----- 0.509 RESID 70 (Y): 0.787 -0.233 ----- ----- ----- 1.279 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 65 Average Difference: 0.301 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 75 Average Difference: -0.105 +/- 0.350 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: 0.515 ppm Count: 65 Average Difference: -0.174 +/- 0.489 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 121.151 121.151 119.514 1.637 RESID 2 (K): H 8.253 8.253 8.355 -0.102 RESID 3 (E): N 121.214 121.214 119.036 2.178 RESID 3 (E): HA 4.322 4.322 4.486 -0.164 RESID 3 (E): H 8.581 8.581 8.164 0.417 RESID 4 (C): N 119.597 119.597 118.291 1.306 RESID 4 (C): HA 4.975 4.975 4.800 0.175 RESID 4 (C): H 8.028 8.028 7.842 0.186 RESID 5 (D): N 119.597 119.597 125.168 -5.571 RESID 5 (D): HA 4.817 4.817 4.526 0.291 RESID 5 (D): H 8.690 8.690 8.974 -0.284 RESID 6 (C): N 112.573 112.573 115.852 -3.279 RESID 6 (C): HA 4.931 4.931 4.726 0.205 RESID 6 (C): H 6.888 6.888 7.655 -0.767 RESID 7 (S): N 119.349 119.349 115.825 3.524 RESID 7 (S): HA 4.226 4.226 4.633 -0.407 RESID 7 (S): H 9.584 9.584 8.755 0.829 RESID 8 (S): N 115.557 115.557 116.694 -1.137 RESID 8 (S): HA 5.137 5.137 4.722 0.415 RESID 8 (S): H 7.776 7.776 7.629 0.147 RESID 9 (P): HA 4.559 4.559 4.449 0.110 RESID 10 (E): N 116.738 116.738 117.425 -0.687 RESID 10 (E): HA 4.294 4.294 4.342 -0.048 RESID 10 (E): H 8.165 8.165 8.130 0.035 RESID 11 (N): N 120.592 120.592 120.456 0.136 RESID 11 (N): HA 4.794 4.794 4.842 -0.048 RESID 11 (N): H 7.175 7.175 7.507 -0.332 RESID 12 (P): HA 4.704 4.704 4.422 0.282 RESID 13 (C): N 117.795 117.795 117.346 0.449 RESID 13 (C): HA 4.648 4.648 4.507 0.141 RESID 13 (C): H 8.847 8.847 8.732 0.115 RESID 14 (C): N 112.262 112.262 116.742 -4.480 RESID 14 (C): HA 5.056 5.056 4.859 0.197 RESID 14 (C): H 7.448 7.448 7.770 -0.322 RESID 15 (D): N 121.027 121.027 121.318 -0.291 RESID 15 (D): HA 4.570 4.570 4.820 -0.250 RESID 15 (D): H 8.130 8.130 8.987 -0.857 RESID 16 (A): N 130.920 130.920 129.549 1.371 RESID 16 (A): HA 4.148 4.148 4.035 0.113 RESID 16 (A): H 8.915 8.915 8.764 0.151 RESID 17 (A): N 117.732 117.732 121.908 -4.176 RESID 17 (A): HA 4.361 4.361 4.127 0.234 RESID 17 (A): H 8.588 8.588 8.104 0.484 RESID 18 (T): N 105.299 105.299 113.196 -7.897 RESID 18 (T): HA 4.445 4.445 4.422 0.023 RESID 18 (T): H 7.660 7.660 8.192 -0.532 RESID 19 (C): N 119.038 119.038 116.886 2.152 RESID 19 (C): HA 4.642 4.642 4.149 0.493 RESID 19 (C): H 8.520 8.520 8.135 0.385 RESID 20 (K): N 118.354 118.354 117.784 0.570 RESID 20 (K): HA 4.945 4.945 4.729 0.216 RESID 20 (K): H 7.878 7.878 7.496 0.382 RESID 21 (L): N 120.405 120.405 121.578 -1.173 RESID 21 (L): HA 4.285 4.285 4.567 -0.282 RESID 21 (L): H 9.127 9.127 8.637 0.490 RESID 22 (R): N 122.457 122.457 125.710 -3.253 RESID 22 (R): HA 4.448 4.448 4.377 0.071 RESID 22 (R): H 8.403 8.403 8.252 0.151 RESID 23 (P): HA 4.389 4.389 4.544 -0.155 RESID 24 (G): N 113.629 113.629 106.340 7.289 RESID 24 (G): H 8.752 8.752 8.229 0.523 RESID 25 (A): N 123.389 123.389 121.978 1.411 RESID 25 (A): HA 4.540 4.540 4.301 0.239 RESID 25 (A): H 7.857 7.857 7.419 0.438 RESID 26 (Q): N 117.396 117.396 121.684 -4.288 RESID 26 (Q): HA 4.113 4.113 4.130 -0.017 RESID 26 (Q): H 8.745 8.745 8.214 0.531 RESID 27 (C): N 113.256 113.256 110.805 2.451 RESID 27 (C): HA 4.555 4.555 4.727 -0.172 RESID 27 (C): H 7.721 7.721 7.234 0.487 RESID 28 (G): N 104.864 104.864 108.559 -3.695 RESID 28 (G): H 9.086 9.086 8.716 0.370 RESID 29 (E): N 118.034 118.034 117.465 0.569 RESID 29 (E): HA 4.782 4.782 4.454 0.328 RESID 29 (E): H 7.762 7.762 7.658 0.104 RESID 30 (G): N 108.470 108.470 106.762 1.708 RESID 30 (G): H 8.315 8.315 8.059 0.256 RESID 31 (L): N 120.903 120.903 120.846 0.057 RESID 31 (L): HA 4.354 4.354 4.211 0.143 RESID 31 (L): H 8.895 8.895 8.528 0.367 RESID 32 (C): N 114.873 114.873 116.814 -1.941 RESID 32 (C): HA 5.108 5.108 4.400 0.708 RESID 32 (C): H 8.376 8.376 8.680 -0.304 RESID 33 (C): N 121.151 121.151 123.571 -2.420 RESID 33 (C): HA 5.291 5.291 4.922 0.369 RESID 33 (C): H 7.291 7.291 7.810 -0.519 RESID 34 (E): N 128.487 128.487 129.008 -0.521 RESID 34 (E): HA 4.682 4.682 4.533 0.149 RESID 34 (E): H 9.652 9.652 8.672 0.980 RESID 35 (Q): N 125.441 125.441 125.513 -0.072 RESID 35 (Q): HA 3.999 3.999 3.985 0.014 RESID 35 (Q): H 9.373 9.373 9.081 0.292 RESID 36 (C): N 105.424 105.424 114.170 -8.746 RESID 36 (C): HA 4.801 4.801 4.171 0.630 RESID 36 (C): H 8.410 8.410 8.524 -0.114 RESID 37 (K): N 120.965 120.965 117.899 3.066 RESID 37 (K): HA 4.703 4.703 4.361 0.342 RESID 37 (K): H 7.939 7.939 7.443 0.496 RESID 38 (F): N 119.722 119.722 120.549 -0.827 RESID 38 (F): HA 5.141 5.141 4.539 0.602 RESID 38 (F): H 8.192 8.192 8.388 -0.196 RESID 39 (S): N 121.524 121.524 120.464 1.060 RESID 39 (S): HA 4.274 4.274 4.384 -0.110 RESID 39 (S): H 8.963 8.963 8.544 0.419 RESID 40 (R): N 121.711 121.711 118.724 2.987 RESID 40 (R): HA 4.101 4.101 4.319 -0.218 RESID 40 (R): H 8.485 8.485 8.435 0.050 RESID 41 (A): N 123.576 123.576 121.944 1.632 RESID 41 (A): HA 3.724 3.724 4.301 -0.577 RESID 41 (A): H 8.417 8.417 8.226 0.191 RESID 42 (G): N 110.397 110.397 107.878 2.519 RESID 42 (G): H 8.520 8.520 8.736 -0.216 RESID 43 (K): N 122.643 122.643 119.956 2.687 RESID 43 (K): HA 4.149 4.149 4.518 -0.369 RESID 43 (K): H 7.441 7.441 7.317 0.124 RESID 44 (I): N 128.798 128.798 127.881 0.917 RESID 44 (I): HA 4.122 4.122 4.136 -0.014 RESID 44 (I): H 8.793 8.793 8.811 -0.018 RESID 45 (C): N 123.700 123.700 123.177 0.523 RESID 45 (C): HA 5.172 5.172 4.675 0.497 RESID 45 (C): H 9.325 9.325 8.548 0.777 RESID 46 (R): N 123.265 123.265 119.376 3.889 RESID 46 (R): HA 4.442 4.442 4.557 -0.115 RESID 46 (R): H 7.475 7.475 7.505 -0.030 RESID 47 (I): N 127.244 127.244 117.378 9.866 RESID 47 (I): HA 4.254 4.254 4.387 -0.133 RESID 47 (I): H 8.417 8.417 8.217 0.200 RESID 48 (A): N 130.660 130.660 123.274 7.386 RESID 48 (A): HA 4.245 4.245 4.712 -0.467 RESID 48 (A): H 9.322 9.322 8.252 1.070 RESID 49 (R): N 120.778 120.778 124.364 -3.586 RESID 49 (R): HA 4.407 4.407 4.314 0.093 RESID 49 (R): H 8.042 8.042 8.923 -0.881 RESID 50 (G): N 109.278 109.278 112.309 -3.031 RESID 50 (G): H 7.380 7.380 8.458 -1.078 RESID 51 (D): N 121.835 121.835 118.736 3.099 RESID 51 (D): HA 4.601 4.601 4.365 0.236 RESID 51 (D): H 8.103 8.103 6.414 1.689 RESID 52 (W): N 119.659 119.659 121.489 -1.830 RESID 52 (W): HA 4.773 4.773 5.058 -0.285 RESID 52 (W): H 7.803 7.803 7.418 0.385 RESID 53 (N): N 117.297 117.297 119.288 -1.991 RESID 53 (N): HA 4.773 4.773 4.984 -0.211 RESID 53 (N): H 8.212 8.212 8.378 -0.166 RESID 54 (D): N 119.908 119.908 123.152 -3.244 RESID 54 (D): HA 4.819 4.819 4.670 0.149 RESID 54 (D): H 8.090 8.090 8.595 -0.505 RESID 55 (D): N 121.524 121.524 121.447 0.077 RESID 55 (D): HA 5.023 5.023 4.620 0.403 RESID 55 (D): H 8.520 8.520 8.130 0.390 RESID 56 (R): N 119.970 119.970 121.570 -1.600 RESID 56 (R): HA 5.291 5.291 4.961 0.330 RESID 56 (R): H 8.533 8.533 8.257 0.277 RESID 57 (C): N 119.286 119.286 122.679 -3.393 RESID 57 (C): HA 4.856 4.856 4.308 0.548 RESID 57 (C): H 9.222 9.222 8.860 0.362 RESID 58 (T): N 113.194 113.194 120.686 -7.492 RESID 58 (T): HA 4.442 4.442 4.097 0.345 RESID 58 (T): H 10.048 10.048 9.018 1.030 RESID 59 (G): N 111.765 111.765 108.817 2.948 RESID 59 (G): H 8.458 8.458 7.726 0.732 RESID 60 (Q): N 114.377 114.377 118.876 -4.499 RESID 60 (Q): HA 4.298 4.298 4.192 0.106 RESID 60 (Q): H 7.857 7.857 8.171 -0.314 RESID 61 (S): N 110.770 110.770 114.629 -3.859 RESID 61 (S): HA 3.880 3.880 4.085 -0.205 RESID 61 (S): H 6.540 6.540 7.766 -1.226 RESID 62 (A): N 125.565 125.565 127.861 -2.296 RESID 62 (A): HA 4.435 4.435 4.474 -0.039 RESID 62 (A): H 8.936 8.936 8.803 0.133 RESID 63 (D): N 117.546 117.546 117.994 -0.448 RESID 63 (D): HA 4.895 4.895 4.646 0.249 RESID 63 (D): H 8.117 8.117 8.008 0.109 RESID 64 (C): N 121.338 121.338 121.996 -0.658 RESID 64 (C): HA 5.441 5.441 4.845 0.596 RESID 64 (C): H 8.868 8.868 8.386 0.482 RESID 65 (P): HA 4.361 4.361 4.505 -0.144 RESID 66 (R): N 119.722 119.722 118.719 1.003 RESID 66 (R): HA 4.532 4.532 4.420 0.112 RESID 66 (R): H 8.192 8.192 8.295 -0.103 RESID 67 (N): N 122.270 122.270 122.526 -0.256 RESID 67 (N): HA 4.656 4.656 4.773 -0.117 RESID 67 (N): H 8.656 8.656 8.817 -0.161 RESID 68 (G): N 110.024 110.024 107.714 2.310 RESID 68 (G): H 8.758 8.758 8.427 0.331 RESID 69 (L): N 120.841 120.841 119.299 1.542 RESID 69 (L): HA 4.207 4.207 3.959 0.248 RESID 69 (L): H 7.632 7.632 7.389 0.243 RESID 70 (Y): N 119.224 119.224 118.075 1.149 RESID 70 (Y): HA 4.608 4.608 4.853 -0.245 RESID 70 (Y): H 7.871 7.871 7.344 0.527 N HA C CA CB H RESID 3 (E): 2.178 -0.164 ----- ----- ----- 0.417 RESID 4 (C): 1.306 0.175 ----- ----- ----- 0.186 RESID 5 (D): -5.571 0.291 ----- ----- ----- -0.284 RESID 6 (C): -3.279 0.205 ----- ----- ----- -0.767 RESID 7 (S): 3.524 -0.407 ----- ----- ----- 0.829 RESID 8 (S): -1.137 0.415 ----- ----- ----- 0.147 RESID 9 (P): ----- 0.110 ----- ----- ----- ----- RESID 10 (E): -0.687 -0.048 ----- ----- ----- 0.035 RESID 11 (N): 0.136 -0.048 ----- ----- ----- -0.332 RESID 12 (P): ----- 0.282 ----- ----- ----- ----- RESID 13 (C): 0.449 0.141 ----- ----- ----- 0.115 RESID 14 (C): -4.480 0.197 ----- ----- ----- -0.322 RESID 15 (D): -0.291 -0.250 ----- ----- ----- -0.857 RESID 16 (A): 1.371 0.113 ----- ----- ----- 0.151 RESID 17 (A): -4.176 0.234 ----- ----- ----- 0.484 RESID 18 (T): -7.897 0.023 ----- ----- ----- -0.532 RESID 19 (C): 2.152 0.493 ----- ----- ----- 0.385 RESID 20 (K): 0.570 0.216 ----- ----- ----- 0.382 RESID 21 (L): -1.173 -0.282 ----- ----- ----- 0.490 RESID 22 (R): -3.253 0.071 ----- ----- ----- 0.151 RESID 23 (P): ----- -0.155 ----- ----- ----- ----- RESID 24 (G): 7.289 ----- ----- ----- ----- 0.523 RESID 25 (A): 1.411 0.239 ----- ----- ----- 0.438 RESID 26 (Q): -4.288 -0.017 ----- ----- ----- 0.531 RESID 27 (C): 2.451 -0.172 ----- ----- ----- 0.487 RESID 28 (G): -3.695 ----- ----- ----- ----- 0.370 RESID 29 (E): 0.569 0.328 ----- ----- ----- 0.104 RESID 30 (G): 1.708 ----- ----- ----- ----- 0.256 RESID 31 (L): 0.057 0.143 ----- ----- ----- 0.367 RESID 32 (C): -1.941 0.708 ----- ----- ----- -0.304 RESID 33 (C): -2.420 0.369 ----- ----- ----- -0.519 RESID 34 (E): -0.521 0.149 ----- ----- ----- 0.980 RESID 35 (Q): -0.072 0.014 ----- ----- ----- 0.292 RESID 36 (C): -8.746 0.630 ----- ----- ----- -0.114 RESID 37 (K): 3.066 0.342 ----- ----- ----- 0.496 RESID 38 (F): -0.827 0.602 ----- ----- ----- -0.196 RESID 39 (S): 1.060 -0.110 ----- ----- ----- 0.419 RESID 40 (R): 2.987 -0.218 ----- ----- ----- 0.050 RESID 41 (A): 1.632 -0.577 ----- ----- ----- 0.191 RESID 42 (G): 2.519 ----- ----- ----- ----- -0.216 RESID 43 (K): 2.687 -0.369 ----- ----- ----- 0.124 RESID 44 (I): 0.917 -0.014 ----- ----- ----- -0.018 RESID 45 (C): 0.523 0.497 ----- ----- ----- 0.777 RESID 46 (R): 3.889 -0.115 ----- ----- ----- -0.030 RESID 47 (I): 9.866 -0.133 ----- ----- ----- 0.200 RESID 48 (A): 7.386 -0.467 ----- ----- ----- 1.070 RESID 49 (R): -3.586 0.093 ----- ----- ----- -0.881 RESID 50 (G): -3.031 ----- ----- ----- ----- -1.078 RESID 51 (D): 3.099 0.236 ----- ----- ----- 1.689 RESID 52 (W): -1.830 -0.285 ----- ----- ----- 0.385 RESID 53 (N): -1.991 -0.211 ----- ----- ----- -0.166 RESID 54 (D): -3.244 0.149 ----- ----- ----- -0.505 RESID 55 (D): 0.077 0.403 ----- ----- ----- 0.390 RESID 56 (R): -1.600 0.330 ----- ----- ----- 0.277 RESID 57 (C): -3.393 0.548 ----- ----- ----- 0.362 RESID 58 (T): -7.492 0.345 ----- ----- ----- 1.030 RESID 59 (G): 2.948 ----- ----- ----- ----- 0.732 RESID 60 (Q): -4.499 0.106 ----- ----- ----- -0.314 RESID 61 (S): -3.859 -0.205 ----- ----- ----- -1.226 RESID 62 (A): -2.296 -0.039 ----- ----- ----- 0.133 RESID 63 (D): -0.448 0.249 ----- ----- ----- 0.109 RESID 64 (C): -0.658 0.596 ----- ----- ----- 0.482 RESID 65 (P): ----- -0.144 ----- ----- ----- ----- RESID 66 (R): 1.003 0.112 ----- ----- ----- -0.103 RESID 67 (N): -0.256 -0.117 ----- ----- ----- -0.161 RESID 68 (G): 2.310 ----- ----- ----- ----- 0.331 RESID 69 (L): 1.542 0.248 ----- ----- ----- 0.243 RESID 70 (Y): 1.149 -0.245 ----- ----- ----- 0.527 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 65 Average Difference: 0.264 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 75 Average Difference: -0.119 +/- 0.342 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: 0.530 ppm Count: 65 Average Difference: -0.140 +/- 0.516 ppm