For BMRB entry 25407: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.528 1.391 RESID 80 (R): HA 4.472 4.472 4.208 0.264 RESID 80 (R): CA 55.393 55.393 55.652 -0.259 RESID 80 (R): CB 31.577 31.577 27.945 3.631 RESID 80 (R): H 8.751 8.751 8.493 0.258 RESID 81 (K): N 123.284 123.284 120.737 2.547 RESID 81 (K): HA 4.282 4.282 4.010 0.272 RESID 81 (K): CA 56.114 56.114 57.151 -1.037 RESID 81 (K): CB 33.719 33.719 32.641 1.078 RESID 81 (K): H 8.703 8.703 7.948 0.755 RESID 82 (V): N 122.078 122.078 126.111 -4.033 RESID 82 (V): HA 3.904 3.904 4.077 -0.173 RESID 82 (V): CA 62.794 62.794 63.132 -0.338 RESID 82 (V): CB 32.882 32.882 31.919 0.963 RESID 82 (V): H 8.376 8.376 8.101 0.275 RESID 83 (K): N 127.036 127.036 127.056 -0.020 RESID 83 (K): HA 4.746 4.746 5.039 -0.293 RESID 83 (K): CA 55.401 55.401 54.207 1.194 RESID 83 (K): CB 35.848 35.848 34.165 1.683 RESID 83 (K): H 8.499 8.499 9.004 -0.505 RESID 84 (Q): N 123.240 123.240 125.680 -2.440 RESID 84 (Q): HA 5.372 5.372 4.755 0.617 RESID 84 (Q): CA 53.852 53.852 54.943 -1.091 RESID 84 (Q): CB 32.748 32.748 30.966 1.782 RESID 84 (Q): H 8.814 8.814 8.687 0.127 RESID 85 (Y): N 125.877 125.877 123.078 2.799 RESID 85 (Y): HA 5.025 5.025 4.985 0.040 RESID 85 (Y): CA 57.542 57.542 56.727 0.815 RESID 85 (Y): CB 42.055 42.055 42.358 -0.304 RESID 85 (Y): H 9.579 9.579 8.943 0.636 RESID 86 (K): N 123.448 123.448 122.416 1.032 RESID 86 (K): HA 5.099 5.099 5.313 -0.214 RESID 86 (K): CA 54.191 54.191 54.569 -0.378 RESID 86 (K): CB 33.946 33.946 36.446 -2.500 RESID 86 (K): H 7.733 7.733 8.544 -0.811 RESID 87 (N): N 127.092 127.092 123.469 3.623 RESID 87 (N): HA 3.187 3.187 4.033 -0.846 RESID 87 (N): CA 49.455 49.455 49.118 0.337 RESID 87 (N): CB 38.242 38.242 38.953 -0.711 RESID 87 (N): H 8.669 8.669 8.753 -0.084 RESID 88 (P): HA 3.860 3.860 3.772 0.088 RESID 88 (P): CA 63.261 63.261 64.441 -1.180 RESID 88 (P): CB 31.097 31.097 31.097 0.000 RESID 89 (H): N 118.187 118.187 112.902 5.285 RESID 89 (H): HA 4.237 4.237 4.467 -0.230 RESID 89 (H): CA 56.813 56.813 57.332 -0.519 RESID 89 (H): CB 29.186 29.186 30.142 -0.956 RESID 89 (H): H 7.542 7.542 8.050 -0.508 RESID 90 (T): N 105.622 105.622 107.437 -1.815 RESID 90 (T): HA 4.459 4.459 4.476 -0.017 RESID 90 (T): CA 60.832 60.832 61.911 -1.079 RESID 90 (T): CB 70.893 70.893 71.313 -0.420 RESID 90 (T): H 6.585 6.585 7.460 -0.875 RESID 91 (G): N 112.393 112.393 111.429 0.964 RESID 91 (G): CA 45.465 45.465 45.511 -0.046 RESID 91 (G): H 8.089 8.089 8.028 0.061 RESID 92 (E): N 121.128 121.128 120.792 0.336 RESID 92 (E): HA 4.208 4.208 4.568 -0.360 RESID 92 (E): CA 57.273 57.273 56.471 0.802 RESID 92 (E): CB 32.756 32.756 31.515 1.241 RESID 92 (E): H 7.549 7.549 7.788 -0.239 RESID 93 (V): N 122.395 122.395 119.153 3.242 RESID 93 (V): HA 5.442 5.442 5.551 -0.109 RESID 93 (V): CA 60.762 60.762 60.998 -0.236 RESID 93 (V): CB 34.914 34.914 35.540 -0.626 RESID 93 (V): H 8.458 8.458 8.582 -0.124 RESID 94 (I): N 123.031 123.031 120.322 2.709 RESID 94 (I): HA 4.737 4.737 4.705 0.032 RESID 94 (I): CA 59.342 59.342 59.647 -0.305 RESID 94 (I): CB 42.292 42.292 41.630 0.662 RESID 94 (I): H 8.896 8.896 9.259 -0.363 RESID 95 (E): N 124.081 124.081 121.469 2.612 RESID 95 (E): HA 5.463 5.463 5.182 0.281 RESID 95 (E): CA 54.679 54.679 55.879 -1.200 RESID 95 (E): CB 32.274 32.274 32.332 -0.058 RESID 95 (E): H 8.581 8.581 8.680 -0.099 RESID 96 (T): N 116.312 116.312 116.555 -0.243 RESID 96 (T): HA 4.931 4.931 4.650 0.281 RESID 96 (T): CA 59.617 59.617 59.968 -0.351 RESID 96 (T): CB 69.962 69.962 71.358 -1.396 RESID 96 (T): H 8.977 8.977 8.883 0.094 RESID 97 (K): N 126.298 126.298 123.152 3.146 RESID 97 (K): HA 4.780 4.780 4.743 0.037 RESID 97 (K): CA 56.116 56.116 56.076 0.040 RESID 97 (K): CB 33.954 33.954 32.449 1.505 RESID 97 (K): H 9.100 9.100 8.421 0.679 RESID 98 (G): N 108.761 108.761 106.537 2.224 RESID 98 (G): CA 45.314 45.314 44.168 1.146 RESID 98 (G): H 8.465 8.465 7.450 1.014 RESID 99 (G): N 107.419 107.419 106.555 0.864 RESID 99 (G): CA 45.707 45.707 44.545 1.162 RESID 99 (G): H 8.690 8.690 8.154 0.536 RESID 100 (N): N 121.762 121.762 119.660 2.102 RESID 100 (N): HA 4.779 4.779 4.430 0.349 RESID 100 (N): CA 52.539 52.539 53.826 -1.287 RESID 100 (N): CB 38.242 38.242 38.252 -0.010 RESID 100 (N): H 8.537 8.537 8.338 0.199 RESID 101 (H): N 121.786 121.786 125.225 -3.439 RESID 101 (H): HA 4.649 4.649 4.722 -0.073 RESID 101 (H): CA 56.587 56.587 55.376 1.211 RESID 101 (H): CB 33.122 33.122 33.257 -0.135 RESID 101 (H): H 7.234 7.234 8.199 -0.965 RESID 102 (K): N 129.777 129.777 127.330 2.447 RESID 102 (K): HA 3.843 3.843 3.777 0.066 RESID 102 (K): CA 60.522 60.522 60.471 0.051 RESID 102 (K): CB 33.003 33.003 32.343 0.660 RESID 102 (K): H 9.197 9.197 8.459 0.738 RESID 103 (T): N 118.704 118.704 113.350 5.354 RESID 103 (T): HA 3.884 3.884 4.096 -0.212 RESID 103 (T): CA 66.117 66.117 66.062 0.054 RESID 103 (T): CB 67.921 67.921 68.124 -0.202 RESID 103 (T): H 8.602 8.602 8.095 0.507 RESID 104 (L): N 123.240 123.240 121.102 2.138 RESID 104 (L): HA 3.378 3.378 3.606 -0.228 RESID 104 (L): CA 58.182 58.182 57.638 0.544 RESID 104 (L): CB 42.054 42.054 41.524 0.530 RESID 104 (L): H 7.993 7.993 7.920 0.073 RESID 105 (K): N 117.437 117.437 118.247 -0.810 RESID 105 (K): HA 3.860 3.860 3.985 -0.125 RESID 105 (K): CA 60.606 60.606 58.916 1.690 RESID 105 (K): CB 32.067 32.067 31.686 0.381 RESID 105 (K): H 8.103 8.103 8.017 0.086 RESID 106 (E): N 122.184 122.184 120.286 1.898 RESID 106 (E): HA 4.175 4.175 4.116 0.059 RESID 106 (E): CA 59.521 59.521 59.483 0.038 RESID 106 (E): CB 29.097 29.097 29.521 -0.424 RESID 106 (E): H 7.678 7.678 7.686 -0.008 RESID 107 (W): N 121.761 121.761 119.948 1.813 RESID 107 (W): HA 5.128 5.128 4.821 0.307 RESID 107 (W): CA 58.667 58.667 58.782 -0.115 RESID 107 (W): CB 29.426 29.426 28.949 0.477 RESID 107 (W): H 9.033 9.033 8.413 0.620 RESID 108 (K): N 120.390 120.390 119.157 1.233 RESID 108 (K): HA 3.720 3.720 3.919 -0.199 RESID 108 (K): CA 60.859 60.859 59.501 1.358 RESID 108 (K): CB 32.579 32.579 32.177 0.402 RESID 108 (K): H 8.918 8.918 7.852 1.066 RESID 109 (A): N 121.975 121.975 122.321 -0.346 RESID 109 (A): HA 4.169 4.169 4.145 0.024 RESID 109 (A): CA 54.668 54.668 54.620 0.048 RESID 109 (A): CB 18.198 18.198 18.357 -0.159 RESID 109 (A): H 7.911 7.911 7.686 0.225 RESID 110 (K): N 117.982 117.982 116.808 1.174 RESID 110 (K): HA 3.982 3.982 3.728 0.254 RESID 110 (K): CA 58.485 58.485 58.372 0.113 RESID 110 (K): CB 33.449 33.449 32.213 1.236 RESID 110 (K): H 7.555 7.555 8.168 -0.613 RESID 111 (W): N 116.645 116.645 116.354 0.291 RESID 111 (W): CB 30.375 30.375 31.790 -1.415 RESID 111 (W): H 8.703 8.703 7.990 0.713 RESID 112 (G): N 111.211 111.211 105.495 5.716 RESID 112 (G): CA 43.957 43.957 44.918 -0.961 RESID 112 (G): H 7.544 7.544 7.727 -0.183 RESID 113 (P): HA 3.993 3.993 4.180 -0.187 RESID 113 (P): CA 65.860 65.860 64.670 1.190 RESID 113 (P): CB 32.106 32.106 32.185 -0.079 RESID 114 (E): N 118.172 118.172 119.906 -1.734 RESID 114 (E): HA 3.966 3.966 3.878 0.088 RESID 114 (E): CA 59.912 59.912 59.938 -0.026 RESID 114 (E): CB 28.713 28.713 28.543 0.170 RESID 114 (E): H 8.477 8.477 8.585 -0.108 RESID 115 (A): N 123.454 123.454 122.826 0.628 RESID 115 (A): HA 3.939 3.939 3.843 0.096 RESID 115 (A): CA 54.530 54.530 54.533 -0.003 RESID 115 (A): CB 17.863 17.863 17.805 0.058 RESID 115 (A): H 8.144 8.144 7.986 0.158 RESID 116 (V): N 117.016 117.016 117.334 -0.318 RESID 116 (V): HA 1.934 1.934 3.051 -1.117 RESID 116 (V): CA 65.156 65.156 66.159 -1.003 RESID 116 (V): CB 31.321 31.321 31.643 -0.322 RESID 116 (V): H 7.146 7.146 7.568 -0.422 RESID 117 (E): N 117.013 117.013 117.759 -0.746 RESID 117 (E): HA 4.378 4.378 4.364 0.014 RESID 117 (E): CA 58.845 58.845 59.252 -0.407 RESID 117 (E): CB 28.705 28.705 29.652 -0.948 RESID 117 (E): H 7.965 7.965 8.108 -0.143 RESID 118 (S): N 116.277 116.277 116.245 0.032 RESID 118 (S): HA 4.548 4.548 4.291 0.257 RESID 118 (S): CA 60.573 60.573 61.265 -0.692 RESID 118 (S): CB 63.655 63.655 62.889 0.766 RESID 118 (S): H 7.557 7.557 7.769 -0.212 RESID 119 (W): N 124.608 124.608 118.748 5.860 RESID 119 (W): HA 5.052 5.052 4.719 0.333 RESID 119 (W): CA 54.686 54.686 55.256 -0.570 RESID 119 (W): CB 28.932 28.932 28.196 0.736 RESID 119 (W): H 7.911 7.911 7.602 0.309 RESID 120 (A): N 122.504 122.504 122.689 -0.185 RESID 120 (A): HA 4.818 4.818 4.980 -0.162 RESID 120 (A): CA 51.596 51.596 51.705 -0.108 RESID 120 (A): CB 20.081 20.081 20.038 0.043 RESID 120 (A): H 7.337 7.337 7.647 -0.310 RESID 121 (T): N 117.229 117.229 113.722 3.507 RESID 121 (T): HA 4.390 4.390 4.462 -0.072 RESID 121 (T): CA 61.602 61.602 61.550 0.052 RESID 121 (T): CB 71.370 71.370 70.942 0.428 RESID 121 (T): H 8.772 8.772 8.528 0.244 RESID 122 (L): N 126.611 126.611 128.051 -1.440 RESID 122 (L): HA 4.568 4.568 4.806 -0.238 RESID 122 (L): CA 55.013 55.013 54.229 0.784 RESID 122 (L): CB 42.365 42.365 43.183 -0.818 RESID 122 (L): H 8.559 8.559 8.535 0.024 RESID 123 (L): N 125.983 125.983 128.206 -2.223 RESID 123 (L): HA 4.371 4.371 4.677 -0.306 RESID 123 (L): CA 54.919 54.919 53.922 0.997 RESID 123 (L): CB 42.297 42.297 43.766 -1.469 RESID 123 (L): H 8.501 8.501 9.076 -0.575 RESID 124 (G): N 109.947 109.947 110.215 -0.268 RESID 124 (G): CA 45.300 45.300 45.931 -0.631 RESID 124 (G): H 8.389 8.389 8.740 -0.351 N HA C CA CB H RESID 81 (K): 2.547 0.272 ----- -1.037 1.078 0.755 RESID 82 (V): -4.033 -0.173 ----- -0.338 0.963 0.275 RESID 83 (K): -0.020 -0.293 ----- 1.194 1.683 -0.505 RESID 84 (Q): -2.440 0.617 ----- -1.091 1.782 0.127 RESID 85 (Y): 2.799 0.040 ----- 0.815 -0.304 0.636 RESID 86 (K): 1.032 -0.214 ----- -0.378 -2.500 -0.811 RESID 87 (N): 3.623 -0.846 ----- 0.337 -0.711 -0.084 RESID 88 (P): ----- 0.088 ----- -1.180 0.000 ----- RESID 89 (H): 5.285 -0.230 ----- -0.519 -0.956 -0.508 RESID 90 (T): -1.815 -0.017 ----- -1.079 -0.420 -0.875 RESID 91 (G): 0.964 ----- ----- -0.046 ----- 0.061 RESID 92 (E): 0.336 -0.360 ----- 0.802 1.241 -0.239 RESID 93 (V): 3.242 -0.109 ----- -0.236 -0.626 -0.124 RESID 94 (I): 2.709 0.032 ----- -0.305 0.662 -0.363 RESID 95 (E): 2.612 0.281 ----- -1.200 -0.058 -0.099 RESID 96 (T): -0.243 0.281 ----- -0.351 -1.396 0.094 RESID 97 (K): 3.146 0.037 ----- 0.040 1.505 0.679 RESID 98 (G): 2.224 ----- ----- 1.146 ----- 1.014 RESID 99 (G): 0.864 ----- ----- 1.162 ----- 0.536 RESID 100 (N): 2.102 0.349 ----- -1.287 -0.010 0.199 RESID 101 (H): -3.439 -0.073 ----- 1.211 -0.135 -0.965 RESID 102 (K): 2.447 0.066 ----- 0.051 0.660 0.738 RESID 103 (T): 5.354 -0.212 ----- 0.054 -0.202 0.507 RESID 104 (L): 2.138 -0.228 ----- 0.544 0.530 0.073 RESID 105 (K): -0.810 -0.125 ----- 1.690 0.381 0.086 RESID 106 (E): 1.898 0.059 ----- 0.038 -0.424 -0.008 RESID 107 (W): 1.813 0.307 ----- -0.115 0.477 0.620 RESID 108 (K): 1.233 -0.199 ----- 1.358 0.402 1.066 RESID 109 (A): -0.346 0.024 ----- 0.048 -0.159 0.225 RESID 110 (K): 1.174 0.254 ----- 0.113 1.236 -0.613 RESID 111 (W): 0.291 ----- ----- ----- -1.415 0.713 RESID 112 (G): 5.716 ----- ----- -0.961 ----- -0.183 RESID 113 (P): ----- -0.187 ----- 1.190 -0.079 ----- RESID 114 (E): -1.734 0.088 ----- -0.026 0.170 -0.108 RESID 115 (A): 0.628 0.096 ----- -0.003 0.058 0.158 RESID 116 (V): -0.318 -1.117 ----- -1.003 -0.322 -0.422 RESID 117 (E): -0.746 0.014 ----- -0.407 -0.948 -0.143 RESID 118 (S): 0.032 0.257 ----- -0.692 0.766 -0.212 RESID 119 (W): 5.860 0.333 ----- -0.570 0.736 0.309 RESID 120 (A): -0.185 -0.162 ----- -0.108 0.043 -0.310 RESID 121 (T): 3.507 -0.072 ----- 0.052 0.428 0.244 RESID 122 (L): -1.440 -0.238 ----- 0.784 -0.818 0.024 RESID 123 (L): -2.223 -0.306 ----- 0.997 -1.469 -0.575 RESID 124 (G): -0.268 ----- ----- -0.631 ----- -0.351 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 43 Average Difference: -1.091 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 49 Average Difference: -0.044 +/- 0.334 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: 0.785 ppm Count: 44 Average Difference: 0.004 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 40 Average Difference: -0.137 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 43 Average Difference: -0.044 +/- 0.494 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.277 1.642 RESID 80 (R): HA 4.472 4.472 4.260 0.212 RESID 80 (R): CA 55.393 55.393 55.600 -0.207 RESID 80 (R): CB 31.577 31.577 28.070 3.507 RESID 80 (R): H 8.751 8.751 8.488 0.263 RESID 81 (K): N 123.284 123.284 121.118 2.166 RESID 81 (K): HA 4.282 4.282 4.047 0.235 RESID 81 (K): CA 56.114 56.114 57.316 -1.202 RESID 81 (K): CB 33.719 33.719 32.802 0.917 RESID 81 (K): H 8.703 8.703 8.146 0.557 RESID 82 (V): N 122.078 122.078 125.390 -3.312 RESID 82 (V): HA 3.904 3.904 4.092 -0.188 RESID 82 (V): CA 62.794 62.794 62.832 -0.038 RESID 82 (V): CB 32.882 32.882 31.757 1.125 RESID 82 (V): H 8.376 8.376 8.051 0.325 RESID 83 (K): N 127.036 127.036 126.743 0.293 RESID 83 (K): HA 4.746 4.746 5.042 -0.296 RESID 83 (K): CA 55.401 55.401 54.359 1.042 RESID 83 (K): CB 35.848 35.848 34.679 1.169 RESID 83 (K): H 8.499 8.499 9.055 -0.556 RESID 84 (Q): N 123.240 123.240 125.466 -2.226 RESID 84 (Q): HA 5.372 5.372 4.796 0.576 RESID 84 (Q): CA 53.852 53.852 54.951 -1.099 RESID 84 (Q): CB 32.748 32.748 31.044 1.704 RESID 84 (Q): H 8.814 8.814 8.711 0.103 RESID 85 (Y): N 125.877 125.877 122.804 3.073 RESID 85 (Y): HA 5.025 5.025 4.982 0.043 RESID 85 (Y): CA 57.542 57.542 56.732 0.810 RESID 85 (Y): CB 42.055 42.055 42.471 -0.416 RESID 85 (Y): H 9.579 9.579 9.004 0.575 RESID 86 (K): N 123.448 123.448 122.548 0.900 RESID 86 (K): HA 5.099 5.099 5.294 -0.195 RESID 86 (K): CA 54.191 54.191 54.620 -0.429 RESID 86 (K): CB 33.946 33.946 36.360 -2.414 RESID 86 (K): H 7.733 7.733 8.614 -0.881 RESID 87 (N): N 127.092 127.092 123.732 3.360 RESID 87 (N): HA 3.187 3.187 3.894 -0.707 RESID 87 (N): CA 49.455 49.455 49.030 0.425 RESID 87 (N): CB 38.242 38.242 38.803 -0.561 RESID 87 (N): H 8.669 8.669 8.695 -0.026 RESID 88 (P): HA 3.860 3.860 3.762 0.098 RESID 88 (P): CA 63.261 63.261 64.454 -1.193 RESID 88 (P): CB 31.097 31.097 31.110 -0.013 RESID 89 (H): N 118.187 118.187 112.920 5.267 RESID 89 (H): HA 4.237 4.237 4.438 -0.201 RESID 89 (H): CA 56.813 56.813 57.288 -0.475 RESID 89 (H): CB 29.186 29.186 30.017 -0.831 RESID 89 (H): H 7.542 7.542 7.920 -0.378 RESID 90 (T): N 105.622 105.622 107.293 -1.671 RESID 90 (T): HA 4.459 4.459 4.446 0.013 RESID 90 (T): CA 60.832 60.832 61.944 -1.112 RESID 90 (T): CB 70.893 70.893 71.360 -0.467 RESID 90 (T): H 6.585 6.585 7.442 -0.857 RESID 91 (G): N 112.393 112.393 111.458 0.935 RESID 91 (G): CA 45.465 45.465 45.447 0.019 RESID 91 (G): H 8.089 8.089 8.044 0.045 RESID 92 (E): N 121.128 121.128 120.832 0.296 RESID 92 (E): HA 4.208 4.208 4.550 -0.342 RESID 92 (E): CA 57.273 57.273 56.626 0.647 RESID 92 (E): CB 32.756 32.756 31.459 1.297 RESID 92 (E): H 7.549 7.549 7.798 -0.249 RESID 93 (V): N 122.395 122.395 118.969 3.426 RESID 93 (V): HA 5.442 5.442 5.541 -0.099 RESID 93 (V): CA 60.762 60.762 60.869 -0.107 RESID 93 (V): CB 34.914 34.914 35.531 -0.617 RESID 93 (V): H 8.458 8.458 8.500 -0.042 RESID 94 (I): N 123.031 123.031 120.021 3.010 RESID 94 (I): HA 4.737 4.737 4.706 0.031 RESID 94 (I): CA 59.342 59.342 59.721 -0.379 RESID 94 (I): CB 42.292 42.292 41.769 0.523 RESID 94 (I): H 8.896 8.896 9.238 -0.342 RESID 95 (E): N 124.081 124.081 121.228 2.853 RESID 95 (E): HA 5.463 5.463 5.244 0.219 RESID 95 (E): CA 54.679 54.679 55.933 -1.254 RESID 95 (E): CB 32.274 32.274 32.381 -0.107 RESID 95 (E): H 8.581 8.581 8.704 -0.123 RESID 96 (T): N 116.312 116.312 116.727 -0.415 RESID 96 (T): HA 4.931 4.931 4.668 0.263 RESID 96 (T): CA 59.617 59.617 59.916 -0.299 RESID 96 (T): CB 69.962 69.962 70.981 -1.019 RESID 96 (T): H 8.977 8.977 8.826 0.151 RESID 97 (K): N 126.298 126.298 124.190 2.108 RESID 97 (K): HA 4.780 4.780 4.714 0.066 RESID 97 (K): CA 56.116 56.116 56.050 0.066 RESID 97 (K): CB 33.954 33.954 32.483 1.471 RESID 97 (K): H 9.100 9.100 8.441 0.659 RESID 98 (G): N 108.761 108.761 106.357 2.404 RESID 98 (G): CA 45.314 45.314 44.172 1.141 RESID 98 (G): H 8.465 8.465 7.516 0.949 RESID 99 (G): N 107.419 107.419 106.296 1.123 RESID 99 (G): CA 45.707 45.707 44.599 1.108 RESID 99 (G): H 8.690 8.690 8.187 0.503 RESID 100 (N): N 121.762 121.762 119.733 2.029 RESID 100 (N): HA 4.779 4.779 4.436 0.343 RESID 100 (N): CA 52.539 52.539 53.808 -1.269 RESID 100 (N): CB 38.242 38.242 38.227 0.014 RESID 100 (N): H 8.537 8.537 8.333 0.204 RESID 101 (H): N 121.786 121.786 125.108 -3.322 RESID 101 (H): HA 4.649 4.649 4.731 -0.082 RESID 101 (H): CA 56.587 56.587 55.413 1.174 RESID 101 (H): CB 33.122 33.122 33.313 -0.191 RESID 101 (H): H 7.234 7.234 8.254 -1.020 RESID 102 (K): N 129.777 129.777 126.730 3.047 RESID 102 (K): HA 3.843 3.843 3.812 0.031 RESID 102 (K): CA 60.522 60.522 60.126 0.396 RESID 102 (K): CB 33.003 33.003 32.311 0.692 RESID 102 (K): H 9.197 9.197 8.442 0.755 RESID 103 (T): N 118.704 118.704 113.758 4.946 RESID 103 (T): HA 3.884 3.884 4.103 -0.219 RESID 103 (T): CA 66.117 66.117 66.001 0.116 RESID 103 (T): CB 67.921 67.921 68.334 -0.413 RESID 103 (T): H 8.602 8.602 8.048 0.554 RESID 104 (L): N 123.240 123.240 122.018 1.222 RESID 104 (L): HA 3.378 3.378 3.595 -0.217 RESID 104 (L): CA 58.182 58.182 57.742 0.440 RESID 104 (L): CB 42.054 42.054 41.528 0.527 RESID 104 (L): H 7.993 7.993 7.834 0.159 RESID 105 (K): N 117.437 117.437 119.191 -1.754 RESID 105 (K): HA 3.860 3.860 3.967 -0.107 RESID 105 (K): CA 60.606 60.606 58.800 1.806 RESID 105 (K): CB 32.067 32.067 31.824 0.243 RESID 105 (K): H 8.103 8.103 7.937 0.166 RESID 106 (E): N 122.184 122.184 120.202 1.982 RESID 106 (E): HA 4.175 4.175 4.093 0.082 RESID 106 (E): CA 59.521 59.521 59.504 0.017 RESID 106 (E): CB 29.097 29.097 29.472 -0.375 RESID 106 (E): H 7.678 7.678 7.657 0.021 RESID 107 (W): N 121.761 121.761 120.009 1.752 RESID 107 (W): HA 5.128 5.128 4.917 0.211 RESID 107 (W): CA 58.667 58.667 58.969 -0.302 RESID 107 (W): CB 29.426 29.426 28.952 0.474 RESID 107 (W): H 9.033 9.033 8.496 0.537 RESID 108 (K): N 120.390 120.390 119.120 1.270 RESID 108 (K): HA 3.720 3.720 3.917 -0.197 RESID 108 (K): CA 60.859 60.859 59.513 1.346 RESID 108 (K): CB 32.579 32.579 32.199 0.380 RESID 108 (K): H 8.918 8.918 7.872 1.046 RESID 109 (A): N 121.975 121.975 122.347 -0.372 RESID 109 (A): HA 4.169 4.169 4.165 0.004 RESID 109 (A): CA 54.668 54.668 54.648 0.020 RESID 109 (A): CB 18.198 18.198 18.421 -0.223 RESID 109 (A): H 7.911 7.911 7.828 0.083 RESID 110 (K): N 117.982 117.982 116.711 1.271 RESID 110 (K): HA 3.982 3.982 3.790 0.192 RESID 110 (K): CA 58.485 58.485 58.379 0.106 RESID 110 (K): CB 33.449 33.449 32.384 1.065 RESID 110 (K): H 7.555 7.555 8.207 -0.652 RESID 111 (W): N 116.645 116.645 116.562 0.083 RESID 111 (W): CB 30.375 30.375 31.907 -1.532 RESID 111 (W): H 8.703 8.703 8.078 0.625 RESID 112 (G): N 111.211 111.211 105.869 5.342 RESID 112 (G): CA 43.957 43.957 44.774 -0.817 RESID 112 (G): H 7.544 7.544 7.808 -0.264 RESID 113 (P): HA 3.993 3.993 4.154 -0.161 RESID 113 (P): CA 65.860 65.860 64.812 1.048 RESID 113 (P): CB 32.106 32.106 32.173 -0.067 RESID 114 (E): N 118.172 118.172 120.082 -1.910 RESID 114 (E): HA 3.966 3.966 3.905 0.061 RESID 114 (E): CA 59.912 59.912 59.984 -0.072 RESID 114 (E): CB 28.713 28.713 28.574 0.139 RESID 114 (E): H 8.477 8.477 8.630 -0.153 RESID 115 (A): N 123.454 123.454 122.375 1.079 RESID 115 (A): HA 3.939 3.939 3.890 0.049 RESID 115 (A): CA 54.530 54.530 54.585 -0.055 RESID 115 (A): CB 17.863 17.863 17.948 -0.085 RESID 115 (A): H 8.144 8.144 7.937 0.207 RESID 116 (V): N 117.016 117.016 117.659 -0.643 RESID 116 (V): HA 1.934 1.934 2.960 -1.026 RESID 116 (V): CA 65.156 65.156 66.768 -1.612 RESID 116 (V): CB 31.321 31.321 31.612 -0.291 RESID 116 (V): H 7.146 7.146 7.663 -0.517 RESID 117 (E): N 117.013 117.013 118.176 -1.163 RESID 117 (E): HA 4.378 4.378 4.317 0.061 RESID 117 (E): CA 58.845 58.845 59.272 -0.427 RESID 117 (E): CB 28.705 28.705 29.626 -0.921 RESID 117 (E): H 7.965 7.965 8.296 -0.331 RESID 118 (S): N 116.277 116.277 116.002 0.275 RESID 118 (S): HA 4.548 4.548 4.340 0.208 RESID 118 (S): CA 60.573 60.573 61.320 -0.747 RESID 118 (S): CB 63.655 63.655 62.992 0.663 RESID 118 (S): H 7.557 7.557 7.767 -0.210 RESID 119 (W): N 124.608 124.608 118.803 5.805 RESID 119 (W): HA 5.052 5.052 4.663 0.389 RESID 119 (W): CA 54.686 54.686 55.549 -0.863 RESID 119 (W): CB 28.932 28.932 28.214 0.718 RESID 119 (W): H 7.911 7.911 7.769 0.142 RESID 120 (A): N 122.504 122.504 122.247 0.257 RESID 120 (A): HA 4.818 4.818 4.756 0.062 RESID 120 (A): CA 51.596 51.596 51.932 -0.336 RESID 120 (A): CB 20.081 20.081 19.868 0.213 RESID 120 (A): H 7.337 7.337 7.451 -0.114 RESID 121 (T): N 117.229 117.229 113.344 3.885 RESID 121 (T): HA 4.390 4.390 4.529 -0.139 RESID 121 (T): CA 61.602 61.602 61.675 -0.072 RESID 121 (T): CB 71.370 71.370 71.794 -0.424 RESID 121 (T): H 8.772 8.772 8.492 0.280 RESID 122 (L): N 126.611 126.611 127.488 -0.877 RESID 122 (L): HA 4.568 4.568 4.833 -0.265 RESID 122 (L): CA 55.013 55.013 54.144 0.869 RESID 122 (L): CB 42.365 42.365 43.393 -1.028 RESID 122 (L): H 8.559 8.559 8.451 0.108 RESID 123 (L): N 125.983 125.983 127.186 -1.203 RESID 123 (L): HA 4.371 4.371 4.730 -0.359 RESID 123 (L): CA 54.919 54.919 54.022 0.897 RESID 123 (L): CB 42.297 42.297 43.714 -1.417 RESID 123 (L): H 8.501 8.501 9.090 -0.589 RESID 124 (G): N 109.947 109.947 110.965 -1.018 RESID 124 (G): CA 45.300 45.300 45.964 -0.664 RESID 124 (G): H 8.389 8.389 8.848 -0.459 N HA C CA CB H RESID 81 (K): 2.166 0.235 ----- -1.202 0.917 0.557 RESID 82 (V): -3.312 -0.188 ----- -0.038 1.125 0.325 RESID 83 (K): 0.293 -0.296 ----- 1.042 1.169 -0.556 RESID 84 (Q): -2.226 0.576 ----- -1.099 1.704 0.103 RESID 85 (Y): 3.073 0.043 ----- 0.810 -0.416 0.575 RESID 86 (K): 0.900 -0.195 ----- -0.429 -2.414 -0.881 RESID 87 (N): 3.360 -0.707 ----- 0.425 -0.561 -0.026 RESID 88 (P): ----- 0.098 ----- -1.193 -0.013 ----- RESID 89 (H): 5.267 -0.201 ----- -0.475 -0.831 -0.378 RESID 90 (T): -1.671 0.013 ----- -1.112 -0.467 -0.857 RESID 91 (G): 0.935 ----- ----- 0.019 ----- 0.045 RESID 92 (E): 0.296 -0.342 ----- 0.647 1.297 -0.249 RESID 93 (V): 3.426 -0.099 ----- -0.107 -0.617 -0.042 RESID 94 (I): 3.010 0.031 ----- -0.379 0.523 -0.342 RESID 95 (E): 2.853 0.219 ----- -1.254 -0.107 -0.123 RESID 96 (T): -0.415 0.263 ----- -0.299 -1.019 0.151 RESID 97 (K): 2.108 0.066 ----- 0.066 1.471 0.659 RESID 98 (G): 2.404 ----- ----- 1.141 ----- 0.949 RESID 99 (G): 1.123 ----- ----- 1.108 ----- 0.503 RESID 100 (N): 2.029 0.343 ----- -1.269 0.014 0.204 RESID 101 (H): -3.322 -0.082 ----- 1.174 -0.191 -1.020 RESID 102 (K): 3.047 0.031 ----- 0.396 0.692 0.755 RESID 103 (T): 4.946 -0.219 ----- 0.116 -0.413 0.554 RESID 104 (L): 1.222 -0.217 ----- 0.440 0.527 0.159 RESID 105 (K): -1.754 -0.107 ----- 1.806 0.243 0.166 RESID 106 (E): 1.982 0.082 ----- 0.017 -0.375 0.021 RESID 107 (W): 1.752 0.211 ----- -0.302 0.474 0.537 RESID 108 (K): 1.270 -0.197 ----- 1.346 0.380 1.046 RESID 109 (A): -0.372 0.004 ----- 0.020 -0.223 0.083 RESID 110 (K): 1.271 0.192 ----- 0.106 1.065 -0.652 RESID 111 (W): 0.083 ----- ----- ----- -1.532 0.625 RESID 112 (G): 5.342 ----- ----- -0.817 ----- -0.264 RESID 113 (P): ----- -0.161 ----- 1.048 -0.067 ----- RESID 114 (E): -1.910 0.061 ----- -0.072 0.139 -0.153 RESID 115 (A): 1.079 0.049 ----- -0.055 -0.085 0.207 RESID 116 (V): -0.643 -1.026 ----- -1.612 -0.291 -0.517 RESID 117 (E): -1.163 0.061 ----- -0.427 -0.921 -0.331 RESID 118 (S): 0.275 0.208 ----- -0.747 0.663 -0.210 RESID 119 (W): 5.805 0.389 ----- -0.863 0.718 0.142 RESID 120 (A): 0.257 0.062 ----- -0.336 0.213 -0.114 RESID 121 (T): 3.885 -0.139 ----- -0.072 -0.424 0.280 RESID 122 (L): -0.877 -0.265 ----- 0.869 -1.028 0.108 RESID 123 (L): -1.203 -0.359 ----- 0.897 -1.417 -0.589 RESID 124 (G): -1.018 ----- ----- -0.664 ----- -0.459 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 43 Average Difference: -1.098 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 49 Average Difference: -0.041 +/- 0.313 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: 0.811 ppm Count: 44 Average Difference: 0.035 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 40 Average Difference: -0.086 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 43 Average Difference: -0.029 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.516 1.403 RESID 80 (R): HA 4.472 4.472 4.203 0.269 RESID 80 (R): CA 55.393 55.393 55.633 -0.240 RESID 80 (R): CB 31.577 31.577 27.862 3.715 RESID 80 (R): H 8.751 8.751 8.500 0.251 RESID 81 (K): N 123.284 123.284 120.889 2.395 RESID 81 (K): HA 4.282 4.282 4.003 0.279 RESID 81 (K): CA 56.114 56.114 57.122 -1.008 RESID 81 (K): CB 33.719 33.719 32.586 1.133 RESID 81 (K): H 8.703 8.703 7.982 0.721 RESID 82 (V): N 122.078 122.078 126.352 -4.274 RESID 82 (V): HA 3.904 3.904 4.051 -0.146 RESID 82 (V): CA 62.794 62.794 63.222 -0.428 RESID 82 (V): CB 32.882 32.882 31.845 1.037 RESID 82 (V): H 8.376 8.376 8.133 0.243 RESID 83 (K): N 127.036 127.036 127.279 -0.243 RESID 83 (K): HA 4.746 4.746 5.010 -0.264 RESID 83 (K): CA 55.401 55.401 54.254 1.147 RESID 83 (K): CB 35.848 35.848 33.990 1.858 RESID 83 (K): H 8.499 8.499 9.002 -0.503 RESID 84 (Q): N 123.240 123.240 125.669 -2.429 RESID 84 (Q): HA 5.372 5.372 4.761 0.611 RESID 84 (Q): CA 53.852 53.852 54.982 -1.130 RESID 84 (Q): CB 32.748 32.748 30.960 1.788 RESID 84 (Q): H 8.814 8.814 8.678 0.136 RESID 85 (Y): N 125.877 125.877 123.537 2.340 RESID 85 (Y): HA 5.025 5.025 4.985 0.040 RESID 85 (Y): CA 57.542 57.542 56.884 0.658 RESID 85 (Y): CB 42.055 42.055 42.325 -0.270 RESID 85 (Y): H 9.579 9.579 9.039 0.540 RESID 86 (K): N 123.448 123.448 122.883 0.565 RESID 86 (K): HA 5.099 5.099 5.324 -0.225 RESID 86 (K): CA 54.191 54.191 54.569 -0.378 RESID 86 (K): CB 33.946 33.946 36.293 -2.347 RESID 86 (K): H 7.733 7.733 8.653 -0.920 RESID 87 (N): N 127.092 127.092 123.797 3.295 RESID 87 (N): HA 3.187 3.187 3.918 -0.731 RESID 87 (N): CA 49.455 49.455 49.075 0.380 RESID 87 (N): CB 38.242 38.242 38.835 -0.593 RESID 87 (N): H 8.669 8.669 8.691 -0.022 RESID 88 (P): HA 3.860 3.860 3.768 0.092 RESID 88 (P): CA 63.261 63.261 64.445 -1.183 RESID 88 (P): CB 31.097 31.097 31.111 -0.014 RESID 89 (H): N 118.187 118.187 113.142 5.045 RESID 89 (H): HA 4.237 4.237 4.428 -0.191 RESID 89 (H): CA 56.813 56.813 57.419 -0.606 RESID 89 (H): CB 29.186 29.186 30.195 -1.009 RESID 89 (H): H 7.542 7.542 7.955 -0.413 RESID 90 (T): N 105.622 105.622 108.186 -2.564 RESID 90 (T): HA 4.459 4.459 4.370 0.089 RESID 90 (T): CA 60.832 60.832 62.150 -1.318 RESID 90 (T): CB 70.893 70.893 71.573 -0.680 RESID 90 (T): H 6.585 6.585 7.452 -0.867 RESID 91 (G): N 112.393 112.393 112.069 0.324 RESID 91 (G): CA 45.465 45.465 45.436 0.029 RESID 91 (G): H 8.089 8.089 8.030 0.059 RESID 92 (E): N 121.128 121.128 120.842 0.286 RESID 92 (E): HA 4.208 4.208 4.535 -0.327 RESID 92 (E): CA 57.273 57.273 56.602 0.671 RESID 92 (E): CB 32.756 32.756 31.432 1.324 RESID 92 (E): H 7.549 7.549 7.792 -0.243 RESID 93 (V): N 122.395 122.395 119.214 3.181 RESID 93 (V): HA 5.442 5.442 5.549 -0.107 RESID 93 (V): CA 60.762 60.762 60.984 -0.222 RESID 93 (V): CB 34.914 34.914 35.551 -0.637 RESID 93 (V): H 8.458 8.458 8.565 -0.107 RESID 94 (I): N 123.031 123.031 120.354 2.677 RESID 94 (I): HA 4.737 4.737 4.698 0.039 RESID 94 (I): CA 59.342 59.342 59.688 -0.346 RESID 94 (I): CB 42.292 42.292 41.631 0.661 RESID 94 (I): H 8.896 8.896 9.268 -0.372 RESID 95 (E): N 124.081 124.081 121.489 2.592 RESID 95 (E): HA 5.463 5.463 5.194 0.269 RESID 95 (E): CA 54.679 54.679 55.924 -1.245 RESID 95 (E): CB 32.274 32.274 32.216 0.058 RESID 95 (E): H 8.581 8.581 8.687 -0.106 RESID 96 (T): N 116.312 116.312 117.134 -0.822 RESID 96 (T): HA 4.931 4.931 4.666 0.265 RESID 96 (T): CA 59.617 59.617 60.005 -0.388 RESID 96 (T): CB 69.962 69.962 71.175 -1.213 RESID 96 (T): H 8.977 8.977 8.885 0.092 RESID 97 (K): N 126.298 126.298 123.722 2.576 RESID 97 (K): HA 4.780 4.780 4.781 -0.001 RESID 97 (K): CA 56.116 56.116 56.139 -0.023 RESID 97 (K): CB 33.954 33.954 32.605 1.349 RESID 97 (K): H 9.100 9.100 8.462 0.638 RESID 98 (G): N 108.761 108.761 106.342 2.419 RESID 98 (G): CA 45.314 45.314 44.229 1.085 RESID 98 (G): H 8.465 8.465 7.523 0.942 RESID 99 (G): N 107.419 107.419 106.303 1.116 RESID 99 (G): CA 45.707 45.707 44.620 1.087 RESID 99 (G): H 8.690 8.690 8.195 0.495 RESID 100 (N): N 121.762 121.762 119.749 2.013 RESID 100 (N): HA 4.779 4.779 4.444 0.335 RESID 100 (N): CA 52.539 52.539 53.825 -1.286 RESID 100 (N): CB 38.242 38.242 38.202 0.040 RESID 100 (N): H 8.537 8.537 8.346 0.191 RESID 101 (H): N 121.786 121.786 125.103 -3.317 RESID 101 (H): HA 4.649 4.649 4.740 -0.091 RESID 101 (H): CA 56.587 56.587 55.425 1.162 RESID 101 (H): CB 33.122 33.122 33.313 -0.191 RESID 101 (H): H 7.234 7.234 8.226 -0.992 RESID 102 (K): N 129.777 129.777 126.904 2.873 RESID 102 (K): HA 3.843 3.843 3.810 0.033 RESID 102 (K): CA 60.522 60.522 60.233 0.288 RESID 102 (K): CB 33.003 33.003 32.383 0.620 RESID 102 (K): H 9.197 9.197 8.426 0.771 RESID 103 (T): N 118.704 118.704 113.574 5.130 RESID 103 (T): HA 3.884 3.884 4.108 -0.224 RESID 103 (T): CA 66.117 66.117 66.017 0.100 RESID 103 (T): CB 67.921 67.921 68.123 -0.202 RESID 103 (T): H 8.602 8.602 8.098 0.504 RESID 104 (L): N 123.240 123.240 121.451 1.789 RESID 104 (L): HA 3.378 3.378 3.604 -0.226 RESID 104 (L): CA 58.182 58.182 57.578 0.604 RESID 104 (L): CB 42.054 42.054 41.569 0.485 RESID 104 (L): H 7.993 7.993 7.776 0.217 RESID 105 (K): N 117.437 117.437 119.164 -1.727 RESID 105 (K): HA 3.860 3.860 3.963 -0.103 RESID 105 (K): CA 60.606 60.606 58.831 1.775 RESID 105 (K): CB 32.067 32.067 31.829 0.238 RESID 105 (K): H 8.103 8.103 7.861 0.242 RESID 106 (E): N 122.184 122.184 120.159 2.025 RESID 106 (E): HA 4.175 4.175 4.101 0.074 RESID 106 (E): CA 59.521 59.521 59.495 0.026 RESID 106 (E): CB 29.097 29.097 29.485 -0.389 RESID 106 (E): H 7.678 7.678 7.663 0.015 RESID 107 (W): N 121.761 121.761 119.989 1.772 RESID 107 (W): HA 5.128 5.128 4.922 0.206 RESID 107 (W): CA 58.667 58.667 58.859 -0.192 RESID 107 (W): CB 29.426 29.426 28.936 0.490 RESID 107 (W): H 9.033 9.033 8.501 0.532 RESID 108 (K): N 120.390 120.390 119.262 1.128 RESID 108 (K): HA 3.720 3.720 3.901 -0.181 RESID 108 (K): CA 60.859 60.859 59.546 1.313 RESID 108 (K): CB 32.579 32.579 32.184 0.395 RESID 108 (K): H 8.918 8.918 7.876 1.042 RESID 109 (A): N 121.975 121.975 122.281 -0.306 RESID 109 (A): HA 4.169 4.169 4.158 0.011 RESID 109 (A): CA 54.668 54.668 54.659 0.009 RESID 109 (A): CB 18.198 18.198 18.424 -0.226 RESID 109 (A): H 7.911 7.911 7.793 0.118 RESID 110 (K): N 117.982 117.982 116.608 1.374 RESID 110 (K): HA 3.982 3.982 3.792 0.190 RESID 110 (K): CA 58.485 58.485 58.342 0.143 RESID 110 (K): CB 33.449 33.449 32.406 1.043 RESID 110 (K): H 7.555 7.555 8.206 -0.651 RESID 111 (W): N 116.645 116.645 116.549 0.096 RESID 111 (W): CB 30.375 30.375 31.939 -1.564 RESID 111 (W): H 8.703 8.703 8.074 0.629 RESID 112 (G): N 111.211 111.211 105.902 5.309 RESID 112 (G): CA 43.957 43.957 44.763 -0.806 RESID 112 (G): H 7.544 7.544 7.834 -0.290 RESID 113 (P): HA 3.993 3.993 4.163 -0.170 RESID 113 (P): CA 65.860 65.860 64.730 1.130 RESID 113 (P): CB 32.106 32.106 32.156 -0.050 RESID 114 (E): N 118.172 118.172 119.867 -1.695 RESID 114 (E): HA 3.966 3.966 3.886 0.080 RESID 114 (E): CA 59.912 59.912 59.919 -0.007 RESID 114 (E): CB 28.713 28.713 28.548 0.165 RESID 114 (E): H 8.477 8.477 8.604 -0.127 RESID 115 (A): N 123.454 123.454 122.521 0.933 RESID 115 (A): HA 3.939 3.939 3.875 0.064 RESID 115 (A): CA 54.530 54.530 54.566 -0.036 RESID 115 (A): CB 17.863 17.863 17.921 -0.058 RESID 115 (A): H 8.144 8.144 7.938 0.206 RESID 116 (V): N 117.016 117.016 117.728 -0.712 RESID 116 (V): HA 1.934 1.934 3.046 -1.112 RESID 116 (V): CA 65.156 65.156 66.819 -1.663 RESID 116 (V): CB 31.321 31.321 31.477 -0.156 RESID 116 (V): H 7.146 7.146 7.769 -0.623 RESID 117 (E): N 117.013 117.013 117.832 -0.819 RESID 117 (E): HA 4.378 4.378 4.383 -0.005 RESID 117 (E): CA 58.845 58.845 59.108 -0.263 RESID 117 (E): CB 28.705 28.705 29.512 -0.807 RESID 117 (E): H 7.965 7.965 8.122 -0.157 RESID 118 (S): N 116.277 116.277 116.473 -0.196 RESID 118 (S): HA 4.548 4.548 4.302 0.246 RESID 118 (S): CA 60.573 60.573 61.306 -0.733 RESID 118 (S): CB 63.655 63.655 62.929 0.726 RESID 118 (S): H 7.557 7.557 7.853 -0.296 RESID 119 (W): N 124.608 124.608 118.691 5.917 RESID 119 (W): HA 5.052 5.052 4.673 0.379 RESID 119 (W): CA 54.686 54.686 55.603 -0.917 RESID 119 (W): CB 28.932 28.932 28.269 0.663 RESID 119 (W): H 7.911 7.911 7.808 0.103 RESID 120 (A): N 122.504 122.504 122.328 0.176 RESID 120 (A): HA 4.818 4.818 4.917 -0.099 RESID 120 (A): CA 51.596 51.596 51.793 -0.197 RESID 120 (A): CB 20.081 20.081 20.050 0.031 RESID 120 (A): H 7.337 7.337 7.465 -0.128 RESID 121 (T): N 117.229 117.229 113.891 3.338 RESID 121 (T): HA 4.390 4.390 4.489 -0.099 RESID 121 (T): CA 61.602 61.602 61.490 0.112 RESID 121 (T): CB 71.370 71.370 71.139 0.231 RESID 121 (T): H 8.772 8.772 8.660 0.112 RESID 122 (L): N 126.611 126.611 127.530 -0.919 RESID 122 (L): HA 4.568 4.568 4.886 -0.318 RESID 122 (L): CA 55.013 55.013 53.656 1.357 RESID 122 (L): CB 42.365 42.365 43.647 -1.282 RESID 122 (L): H 8.559 8.559 8.502 0.057 RESID 123 (L): N 125.983 125.983 126.766 -0.783 RESID 123 (L): HA 4.371 4.371 4.616 -0.245 RESID 123 (L): CA 54.919 54.919 53.833 1.087 RESID 123 (L): CB 42.297 42.297 43.699 -1.402 RESID 123 (L): H 8.501 8.501 9.054 -0.553 RESID 124 (G): N 109.947 109.947 110.031 -0.084 RESID 124 (G): CA 45.300 45.300 45.490 -0.191 RESID 124 (G): H 8.389 8.389 8.697 -0.308 N HA C CA CB H RESID 81 (K): 2.395 0.279 ----- -1.008 1.133 0.721 RESID 82 (V): -4.274 -0.146 ----- -0.428 1.037 0.243 RESID 83 (K): -0.243 -0.264 ----- 1.147 1.858 -0.503 RESID 84 (Q): -2.429 0.611 ----- -1.130 1.788 0.136 RESID 85 (Y): 2.340 0.040 ----- 0.658 -0.270 0.540 RESID 86 (K): 0.565 -0.225 ----- -0.378 -2.347 -0.920 RESID 87 (N): 3.295 -0.731 ----- 0.380 -0.593 -0.022 RESID 88 (P): ----- 0.092 ----- -1.183 -0.014 ----- RESID 89 (H): 5.045 -0.191 ----- -0.606 -1.009 -0.413 RESID 90 (T): -2.564 0.089 ----- -1.318 -0.680 -0.867 RESID 91 (G): 0.324 ----- ----- 0.029 ----- 0.059 RESID 92 (E): 0.286 -0.327 ----- 0.671 1.324 -0.243 RESID 93 (V): 3.181 -0.107 ----- -0.222 -0.637 -0.107 RESID 94 (I): 2.677 0.039 ----- -0.346 0.661 -0.372 RESID 95 (E): 2.592 0.269 ----- -1.245 0.058 -0.106 RESID 96 (T): -0.822 0.265 ----- -0.388 -1.213 0.092 RESID 97 (K): 2.576 -0.001 ----- -0.023 1.349 0.638 RESID 98 (G): 2.419 ----- ----- 1.085 ----- 0.942 RESID 99 (G): 1.116 ----- ----- 1.087 ----- 0.495 RESID 100 (N): 2.013 0.335 ----- -1.286 0.040 0.191 RESID 101 (H): -3.317 -0.091 ----- 1.162 -0.191 -0.992 RESID 102 (K): 2.873 0.033 ----- 0.288 0.620 0.771 RESID 103 (T): 5.130 -0.224 ----- 0.100 -0.202 0.504 RESID 104 (L): 1.789 -0.226 ----- 0.604 0.485 0.217 RESID 105 (K): -1.727 -0.103 ----- 1.775 0.238 0.242 RESID 106 (E): 2.025 0.074 ----- 0.026 -0.389 0.015 RESID 107 (W): 1.772 0.206 ----- -0.192 0.490 0.532 RESID 108 (K): 1.128 -0.181 ----- 1.313 0.395 1.042 RESID 109 (A): -0.306 0.011 ----- 0.009 -0.226 0.118 RESID 110 (K): 1.374 0.190 ----- 0.143 1.043 -0.651 RESID 111 (W): 0.096 ----- ----- ----- -1.564 0.629 RESID 112 (G): 5.309 ----- ----- -0.806 ----- -0.290 RESID 113 (P): ----- -0.170 ----- 1.130 -0.050 ----- RESID 114 (E): -1.695 0.080 ----- -0.007 0.165 -0.127 RESID 115 (A): 0.933 0.064 ----- -0.036 -0.058 0.206 RESID 116 (V): -0.712 -1.112 ----- -1.663 -0.156 -0.623 RESID 117 (E): -0.819 -0.005 ----- -0.263 -0.807 -0.157 RESID 118 (S): -0.196 0.246 ----- -0.733 0.726 -0.296 RESID 119 (W): 5.917 0.379 ----- -0.917 0.663 0.103 RESID 120 (A): 0.176 -0.099 ----- -0.197 0.031 -0.128 RESID 121 (T): 3.338 -0.099 ----- 0.112 0.231 0.112 RESID 122 (L): -0.919 -0.318 ----- 1.357 -1.282 0.057 RESID 123 (L): -0.783 -0.245 ----- 1.087 -1.402 -0.553 RESID 124 (G): -0.084 ----- ----- -0.191 ----- -0.308 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 43 Average Difference: -1.005 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 49 Average Difference: -0.042 +/- 0.322 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: 0.831 ppm Count: 44 Average Difference: 0.015 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 40 Average Difference: -0.124 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 43 Average Difference: -0.027 +/- 0.487 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.535 1.384 RESID 80 (R): HA 4.472 4.472 4.206 0.266 RESID 80 (R): CA 55.393 55.393 55.700 -0.306 RESID 80 (R): CB 31.577 31.577 27.941 3.636 RESID 80 (R): H 8.751 8.751 8.498 0.253 RESID 81 (K): N 123.284 123.284 120.499 2.785 RESID 81 (K): HA 4.282 4.282 3.985 0.297 RESID 81 (K): CA 56.114 56.114 57.114 -1.000 RESID 81 (K): CB 33.719 33.719 32.580 1.139 RESID 81 (K): H 8.703 8.703 7.925 0.778 RESID 82 (V): N 122.078 122.078 125.889 -3.811 RESID 82 (V): HA 3.904 3.904 4.065 -0.161 RESID 82 (V): CA 62.794 62.794 63.002 -0.208 RESID 82 (V): CB 32.882 32.882 32.320 0.562 RESID 82 (V): H 8.376 8.376 8.044 0.332 RESID 83 (K): N 127.036 127.036 126.977 0.059 RESID 83 (K): HA 4.746 4.746 5.057 -0.311 RESID 83 (K): CA 55.401 55.401 54.279 1.122 RESID 83 (K): CB 35.848 35.848 34.471 1.377 RESID 83 (K): H 8.499 8.499 8.967 -0.468 RESID 84 (Q): N 123.240 123.240 125.561 -2.321 RESID 84 (Q): HA 5.372 5.372 4.761 0.611 RESID 84 (Q): CA 53.852 53.852 54.897 -1.045 RESID 84 (Q): CB 32.748 32.748 30.962 1.786 RESID 84 (Q): H 8.814 8.814 8.685 0.129 RESID 85 (Y): N 125.877 125.877 123.328 2.549 RESID 85 (Y): HA 5.025 5.025 4.927 0.098 RESID 85 (Y): CA 57.542 57.542 56.852 0.690 RESID 85 (Y): CB 42.055 42.055 42.025 0.030 RESID 85 (Y): H 9.579 9.579 8.975 0.604 RESID 86 (K): N 123.448 123.448 124.289 -0.841 RESID 86 (K): HA 5.099 5.099 5.014 0.085 RESID 86 (K): CA 54.191 54.191 54.204 -0.013 RESID 86 (K): CB 33.946 33.946 33.926 0.020 RESID 86 (K): H 7.733 7.733 8.222 -0.489 RESID 87 (N): N 127.092 127.092 124.869 2.223 RESID 87 (N): HA 3.187 3.187 3.602 -0.415 RESID 87 (N): CA 49.455 49.455 50.222 -0.767 RESID 87 (N): CB 38.242 38.242 38.702 -0.460 RESID 87 (N): H 8.669 8.669 8.543 0.126 RESID 88 (P): HA 3.860 3.860 3.974 -0.114 RESID 88 (P): CA 63.261 63.261 64.106 -0.845 RESID 88 (P): CB 31.097 31.097 31.314 -0.217 RESID 89 (H): N 118.187 118.187 116.022 2.165 RESID 89 (H): HA 4.237 4.237 4.378 -0.141 RESID 89 (H): CA 56.813 56.813 57.599 -0.786 RESID 89 (H): CB 29.186 29.186 30.014 -0.828 RESID 89 (H): H 7.542 7.542 8.088 -0.546 RESID 90 (T): N 105.622 105.622 107.801 -2.179 RESID 90 (T): HA 4.459 4.459 4.368 0.091 RESID 90 (T): CA 60.832 60.832 62.077 -1.245 RESID 90 (T): CB 70.893 70.893 71.531 -0.638 RESID 90 (T): H 6.585 6.585 7.356 -0.771 RESID 91 (G): N 112.393 112.393 111.803 0.590 RESID 91 (G): CA 45.465 45.465 45.357 0.108 RESID 91 (G): H 8.089 8.089 7.824 0.265 RESID 92 (E): N 121.128 121.128 121.064 0.064 RESID 92 (E): HA 4.208 4.208 4.473 -0.265 RESID 92 (E): CA 57.273 57.273 56.904 0.369 RESID 92 (E): CB 32.756 32.756 31.273 1.483 RESID 92 (E): H 7.549 7.549 7.820 -0.271 RESID 93 (V): N 122.395 122.395 119.078 3.317 RESID 93 (V): HA 5.442 5.442 5.547 -0.105 RESID 93 (V): CA 60.762 60.762 60.980 -0.217 RESID 93 (V): CB 34.914 34.914 35.558 -0.644 RESID 93 (V): H 8.458 8.458 8.520 -0.062 RESID 94 (I): N 123.031 123.031 120.649 2.382 RESID 94 (I): HA 4.737 4.737 4.696 0.041 RESID 94 (I): CA 59.342 59.342 59.586 -0.244 RESID 94 (I): CB 42.292 42.292 41.637 0.655 RESID 94 (I): H 8.896 8.896 9.200 -0.304 RESID 95 (E): N 124.081 124.081 121.386 2.695 RESID 95 (E): HA 5.463 5.463 5.158 0.305 RESID 95 (E): CA 54.679 54.679 55.913 -1.234 RESID 95 (E): CB 32.274 32.274 32.248 0.026 RESID 95 (E): H 8.581 8.581 8.675 -0.094 RESID 96 (T): N 116.312 116.312 116.808 -0.496 RESID 96 (T): HA 4.931 4.931 4.678 0.253 RESID 96 (T): CA 59.617 59.617 59.963 -0.346 RESID 96 (T): CB 69.962 69.962 71.311 -1.349 RESID 96 (T): H 8.977 8.977 8.891 0.086 RESID 97 (K): N 126.298 126.298 123.468 2.830 RESID 97 (K): HA 4.780 4.780 4.779 0.001 RESID 97 (K): CA 56.116 56.116 56.067 0.049 RESID 97 (K): CB 33.954 33.954 32.469 1.484 RESID 97 (K): H 9.100 9.100 8.456 0.644 RESID 98 (G): N 108.761 108.761 106.522 2.239 RESID 98 (G): CA 45.314 45.314 44.193 1.121 RESID 98 (G): H 8.465 8.465 7.493 0.972 RESID 99 (G): N 107.419 107.419 106.498 0.921 RESID 99 (G): CA 45.707 45.707 44.571 1.136 RESID 99 (G): H 8.690 8.690 8.169 0.521 RESID 100 (N): N 121.762 121.762 119.705 2.057 RESID 100 (N): HA 4.779 4.779 4.441 0.338 RESID 100 (N): CA 52.539 52.539 53.821 -1.282 RESID 100 (N): CB 38.242 38.242 38.215 0.027 RESID 100 (N): H 8.537 8.537 8.343 0.194 RESID 101 (H): N 121.786 121.786 125.205 -3.419 RESID 101 (H): HA 4.649 4.649 4.734 -0.085 RESID 101 (H): CA 56.587 56.587 55.436 1.151 RESID 101 (H): CB 33.122 33.122 33.252 -0.130 RESID 101 (H): H 7.234 7.234 8.240 -1.006 RESID 102 (K): N 129.777 129.777 127.066 2.711 RESID 102 (K): HA 3.843 3.843 3.807 0.036 RESID 102 (K): CA 60.522 60.522 60.256 0.266 RESID 102 (K): CB 33.003 33.003 32.388 0.615 RESID 102 (K): H 9.197 9.197 8.444 0.753 RESID 103 (T): N 118.704 118.704 113.500 5.204 RESID 103 (T): HA 3.884 3.884 4.125 -0.241 RESID 103 (T): CA 66.117 66.117 65.998 0.119 RESID 103 (T): CB 67.921 67.921 68.128 -0.207 RESID 103 (T): H 8.602 8.602 8.107 0.495 RESID 104 (L): N 123.240 123.240 121.495 1.745 RESID 104 (L): HA 3.378 3.378 3.611 -0.233 RESID 104 (L): CA 58.182 58.182 57.548 0.634 RESID 104 (L): CB 42.054 42.054 41.546 0.508 RESID 104 (L): H 7.993 7.993 7.779 0.214 RESID 105 (K): N 117.437 117.437 119.217 -1.780 RESID 105 (K): HA 3.860 3.860 3.964 -0.104 RESID 105 (K): CA 60.606 60.606 58.834 1.772 RESID 105 (K): CB 32.067 32.067 31.836 0.231 RESID 105 (K): H 8.103 8.103 7.832 0.271 RESID 106 (E): N 122.184 122.184 120.147 2.037 RESID 106 (E): HA 4.175 4.175 4.096 0.079 RESID 106 (E): CA 59.521 59.521 59.484 0.037 RESID 106 (E): CB 29.097 29.097 29.477 -0.380 RESID 106 (E): H 7.678 7.678 7.664 0.014 RESID 107 (W): N 121.761 121.761 120.087 1.674 RESID 107 (W): HA 5.128 5.128 4.894 0.234 RESID 107 (W): CA 58.667 58.667 59.039 -0.372 RESID 107 (W): CB 29.426 29.426 28.982 0.444 RESID 107 (W): H 9.033 9.033 8.558 0.475 RESID 108 (K): N 120.390 120.390 119.094 1.296 RESID 108 (K): HA 3.720 3.720 3.901 -0.181 RESID 108 (K): CA 60.859 60.859 59.523 1.336 RESID 108 (K): CB 32.579 32.579 32.188 0.391 RESID 108 (K): H 8.918 8.918 7.871 1.047 RESID 109 (A): N 121.975 121.975 122.330 -0.355 RESID 109 (A): HA 4.169 4.169 4.167 0.002 RESID 109 (A): CA 54.668 54.668 54.643 0.025 RESID 109 (A): CB 18.198 18.198 18.410 -0.212 RESID 109 (A): H 7.911 7.911 7.795 0.116 RESID 110 (K): N 117.982 117.982 116.822 1.160 RESID 110 (K): HA 3.982 3.982 3.802 0.180 RESID 110 (K): CA 58.485 58.485 58.442 0.043 RESID 110 (K): CB 33.449 33.449 32.395 1.054 RESID 110 (K): H 7.555 7.555 8.213 -0.658 RESID 111 (W): N 116.645 116.645 116.456 0.189 RESID 111 (W): CB 30.375 30.375 31.917 -1.542 RESID 111 (W): H 8.703 8.703 8.100 0.603 RESID 112 (G): N 111.211 111.211 105.852 5.359 RESID 112 (G): CA 43.957 43.957 44.756 -0.799 RESID 112 (G): H 7.544 7.544 7.784 -0.240 RESID 113 (P): HA 3.993 3.993 4.139 -0.146 RESID 113 (P): CA 65.860 65.860 64.786 1.074 RESID 113 (P): CB 32.106 32.106 32.160 -0.054 RESID 114 (E): N 118.172 118.172 120.057 -1.885 RESID 114 (E): HA 3.966 3.966 3.901 0.065 RESID 114 (E): CA 59.912 59.912 59.788 0.124 RESID 114 (E): CB 28.713 28.713 28.620 0.093 RESID 114 (E): H 8.477 8.477 8.629 -0.152 RESID 115 (A): N 123.454 123.454 122.157 1.297 RESID 115 (A): HA 3.939 3.939 3.907 0.032 RESID 115 (A): CA 54.530 54.530 54.507 0.023 RESID 115 (A): CB 17.863 17.863 17.992 -0.129 RESID 115 (A): H 8.144 8.144 7.841 0.303 RESID 116 (V): N 117.016 117.016 117.679 -0.663 RESID 116 (V): HA 1.934 1.934 2.914 -0.980 RESID 116 (V): CA 65.156 65.156 66.432 -1.276 RESID 116 (V): CB 31.321 31.321 31.403 -0.082 RESID 116 (V): H 7.146 7.146 7.677 -0.531 RESID 117 (E): N 117.013 117.013 117.477 -0.464 RESID 117 (E): HA 4.378 4.378 4.316 0.062 RESID 117 (E): CA 58.845 58.845 58.969 -0.124 RESID 117 (E): CB 28.705 28.705 29.588 -0.883 RESID 117 (E): H 7.965 7.965 8.129 -0.164 RESID 118 (S): N 116.277 116.277 115.831 0.446 RESID 118 (S): HA 4.548 4.548 4.286 0.262 RESID 118 (S): CA 60.573 60.573 60.820 -0.247 RESID 118 (S): CB 63.655 63.655 63.124 0.531 RESID 118 (S): H 7.557 7.557 7.610 -0.053 RESID 119 (W): N 124.608 124.608 119.490 5.118 RESID 119 (W): HA 5.052 5.052 4.671 0.381 RESID 119 (W): CA 54.686 54.686 56.229 -1.543 RESID 119 (W): CB 28.932 28.932 27.858 1.074 RESID 119 (W): H 7.911 7.911 7.708 0.203 RESID 120 (A): N 122.504 122.504 122.291 0.213 RESID 120 (A): HA 4.818 4.818 5.111 -0.293 RESID 120 (A): CA 51.596 51.596 51.585 0.011 RESID 120 (A): CB 20.081 20.081 20.197 -0.116 RESID 120 (A): H 7.337 7.337 7.575 -0.238 RESID 121 (T): N 117.229 117.229 113.275 3.954 RESID 121 (T): HA 4.390 4.390 4.476 -0.086 RESID 121 (T): CA 61.602 61.602 61.883 -0.281 RESID 121 (T): CB 71.370 71.370 71.453 -0.083 RESID 121 (T): H 8.772 8.772 8.541 0.231 RESID 122 (L): N 126.611 126.611 127.928 -1.317 RESID 122 (L): HA 4.568 4.568 4.837 -0.269 RESID 122 (L): CA 55.013 55.013 54.003 1.010 RESID 122 (L): CB 42.365 42.365 43.239 -0.873 RESID 122 (L): H 8.559 8.559 8.556 0.003 RESID 123 (L): N 125.983 125.983 128.030 -2.047 RESID 123 (L): HA 4.371 4.371 4.639 -0.268 RESID 123 (L): CA 54.919 54.919 53.962 0.957 RESID 123 (L): CB 42.297 42.297 43.649 -1.352 RESID 123 (L): H 8.501 8.501 9.050 -0.549 RESID 124 (G): N 109.947 109.947 110.637 -0.690 RESID 124 (G): CA 45.300 45.300 45.643 -0.343 RESID 124 (G): H 8.389 8.389 8.839 -0.450 N HA C CA CB H RESID 81 (K): 2.785 0.297 ----- -1.000 1.139 0.778 RESID 82 (V): -3.811 -0.161 ----- -0.208 0.562 0.332 RESID 83 (K): 0.059 -0.311 ----- 1.122 1.377 -0.468 RESID 84 (Q): -2.321 0.611 ----- -1.045 1.786 0.129 RESID 85 (Y): 2.549 0.098 ----- 0.690 0.030 0.604 RESID 86 (K): -0.841 0.085 ----- -0.013 0.020 -0.489 RESID 87 (N): 2.223 -0.415 ----- -0.767 -0.460 0.126 RESID 88 (P): ----- -0.114 ----- -0.845 -0.217 ----- RESID 89 (H): 2.165 -0.141 ----- -0.786 -0.828 -0.546 RESID 90 (T): -2.179 0.091 ----- -1.245 -0.638 -0.771 RESID 91 (G): 0.590 ----- ----- 0.108 ----- 0.265 RESID 92 (E): 0.064 -0.265 ----- 0.369 1.483 -0.271 RESID 93 (V): 3.317 -0.105 ----- -0.217 -0.644 -0.062 RESID 94 (I): 2.382 0.041 ----- -0.244 0.655 -0.304 RESID 95 (E): 2.695 0.305 ----- -1.234 0.026 -0.094 RESID 96 (T): -0.496 0.253 ----- -0.346 -1.349 0.086 RESID 97 (K): 2.830 0.001 ----- 0.049 1.484 0.644 RESID 98 (G): 2.239 ----- ----- 1.121 ----- 0.972 RESID 99 (G): 0.921 ----- ----- 1.136 ----- 0.521 RESID 100 (N): 2.057 0.338 ----- -1.282 0.027 0.194 RESID 101 (H): -3.419 -0.085 ----- 1.151 -0.130 -1.006 RESID 102 (K): 2.711 0.036 ----- 0.266 0.615 0.753 RESID 103 (T): 5.204 -0.241 ----- 0.119 -0.207 0.495 RESID 104 (L): 1.745 -0.233 ----- 0.634 0.508 0.214 RESID 105 (K): -1.780 -0.104 ----- 1.772 0.231 0.271 RESID 106 (E): 2.037 0.079 ----- 0.037 -0.380 0.014 RESID 107 (W): 1.674 0.234 ----- -0.372 0.444 0.475 RESID 108 (K): 1.296 -0.181 ----- 1.336 0.391 1.047 RESID 109 (A): -0.355 0.002 ----- 0.025 -0.212 0.116 RESID 110 (K): 1.160 0.180 ----- 0.043 1.054 -0.658 RESID 111 (W): 0.189 ----- ----- ----- -1.542 0.603 RESID 112 (G): 5.359 ----- ----- -0.799 ----- -0.240 RESID 113 (P): ----- -0.146 ----- 1.074 -0.054 ----- RESID 114 (E): -1.885 0.065 ----- 0.124 0.093 -0.152 RESID 115 (A): 1.297 0.032 ----- 0.023 -0.129 0.303 RESID 116 (V): -0.663 -0.980 ----- -1.276 -0.082 -0.531 RESID 117 (E): -0.464 0.062 ----- -0.124 -0.883 -0.164 RESID 118 (S): 0.446 0.262 ----- -0.247 0.531 -0.053 RESID 119 (W): 5.118 0.381 ----- -1.543 1.074 0.203 RESID 120 (A): 0.213 -0.293 ----- 0.011 -0.116 -0.238 RESID 121 (T): 3.954 -0.086 ----- -0.281 -0.083 0.231 RESID 122 (L): -1.317 -0.269 ----- 1.010 -0.873 0.003 RESID 123 (L): -2.047 -0.268 ----- 0.957 -1.352 -0.549 RESID 124 (G): -0.690 ----- ----- -0.343 ----- -0.450 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 43 Average Difference: -0.893 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 49 Average Difference: -0.060 +/- 0.303 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: 0.804 ppm Count: 44 Average Difference: 0.031 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 40 Average Difference: -0.175 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 43 Average Difference: -0.060 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 120.998 1.921 RESID 80 (R): HA 4.472 4.472 4.170 0.302 RESID 80 (R): CA 55.393 55.393 55.869 -0.476 RESID 80 (R): CB 31.577 31.577 27.803 3.773 RESID 80 (R): H 8.751 8.751 8.498 0.253 RESID 81 (K): N 123.284 123.284 120.677 2.607 RESID 81 (K): HA 4.282 4.282 3.987 0.295 RESID 81 (K): CA 56.114 56.114 57.181 -1.067 RESID 81 (K): CB 33.719 33.719 32.649 1.070 RESID 81 (K): H 8.703 8.703 8.057 0.646 RESID 82 (V): N 122.078 122.078 125.035 -2.957 RESID 82 (V): HA 3.904 3.904 4.089 -0.185 RESID 82 (V): CA 62.794 62.794 62.809 -0.015 RESID 82 (V): CB 32.882 32.882 31.738 1.144 RESID 82 (V): H 8.376 8.376 7.999 0.377 RESID 83 (K): N 127.036 127.036 126.751 0.285 RESID 83 (K): HA 4.746 4.746 5.023 -0.277 RESID 83 (K): CA 55.401 55.401 54.311 1.090 RESID 83 (K): CB 35.848 35.848 34.595 1.253 RESID 83 (K): H 8.499 8.499 9.029 -0.530 RESID 84 (Q): N 123.240 123.240 125.527 -2.287 RESID 84 (Q): HA 5.372 5.372 4.762 0.610 RESID 84 (Q): CA 53.852 53.852 54.954 -1.102 RESID 84 (Q): CB 32.748 32.748 30.958 1.790 RESID 84 (Q): H 8.814 8.814 8.687 0.127 RESID 85 (Y): N 125.877 125.877 123.042 2.835 RESID 85 (Y): HA 5.025 5.025 4.963 0.062 RESID 85 (Y): CA 57.542 57.542 56.766 0.776 RESID 85 (Y): CB 42.055 42.055 42.409 -0.354 RESID 85 (Y): H 9.579 9.579 8.995 0.584 RESID 86 (K): N 123.448 123.448 123.063 0.385 RESID 86 (K): HA 5.099 5.099 5.229 -0.130 RESID 86 (K): CA 54.191 54.191 54.698 -0.507 RESID 86 (K): CB 33.946 33.946 36.056 -2.110 RESID 86 (K): H 7.733 7.733 8.548 -0.815 RESID 87 (N): N 127.092 127.092 124.395 2.697 RESID 87 (N): HA 3.187 3.187 3.817 -0.630 RESID 87 (N): CA 49.455 49.455 49.023 0.433 RESID 87 (N): CB 38.242 38.242 38.857 -0.615 RESID 87 (N): H 8.669 8.669 8.756 -0.087 RESID 88 (P): HA 3.860 3.860 3.911 -0.051 RESID 88 (P): CA 63.261 63.261 64.091 -0.830 RESID 88 (P): CB 31.097 31.097 31.148 -0.052 RESID 89 (H): N 118.187 118.187 115.540 2.647 RESID 89 (H): HA 4.237 4.237 4.421 -0.184 RESID 89 (H): CA 56.813 56.813 57.264 -0.451 RESID 89 (H): CB 29.186 29.186 29.969 -0.783 RESID 89 (H): H 7.542 7.542 8.024 -0.482 RESID 90 (T): N 105.622 105.622 108.115 -2.493 RESID 90 (T): HA 4.459 4.459 4.397 0.062 RESID 90 (T): CA 60.832 60.832 61.972 -1.140 RESID 90 (T): CB 70.893 70.893 70.935 -0.042 RESID 90 (T): H 6.585 6.585 7.435 -0.850 RESID 91 (G): N 112.393 112.393 111.080 1.313 RESID 91 (G): CA 45.465 45.465 45.371 0.094 RESID 91 (G): H 8.089 8.089 8.019 0.070 RESID 92 (E): N 121.128 121.128 120.656 0.472 RESID 92 (E): HA 4.208 4.208 4.610 -0.402 RESID 92 (E): CA 57.273 57.273 56.541 0.732 RESID 92 (E): CB 32.756 32.756 31.301 1.455 RESID 92 (E): H 7.549 7.549 7.782 -0.233 RESID 93 (V): N 122.395 122.395 119.471 2.924 RESID 93 (V): HA 5.442 5.442 5.568 -0.126 RESID 93 (V): CA 60.762 60.762 60.766 -0.004 RESID 93 (V): CB 34.914 34.914 35.234 -0.320 RESID 93 (V): H 8.458 8.458 8.573 -0.115 RESID 94 (I): N 123.031 123.031 120.174 2.857 RESID 94 (I): HA 4.737 4.737 4.710 0.027 RESID 94 (I): CA 59.342 59.342 59.828 -0.486 RESID 94 (I): CB 42.292 42.292 41.349 0.944 RESID 94 (I): H 8.896 8.896 9.246 -0.350 RESID 95 (E): N 124.081 124.081 121.277 2.804 RESID 95 (E): HA 5.463 5.463 5.220 0.243 RESID 95 (E): CA 54.679 54.679 55.904 -1.225 RESID 95 (E): CB 32.274 32.274 32.345 -0.071 RESID 95 (E): H 8.581 8.581 8.700 -0.119 RESID 96 (T): N 116.312 116.312 116.720 -0.408 RESID 96 (T): HA 4.931 4.931 4.666 0.265 RESID 96 (T): CA 59.617 59.617 59.895 -0.278 RESID 96 (T): CB 69.962 69.962 70.979 -1.017 RESID 96 (T): H 8.977 8.977 8.760 0.217 RESID 97 (K): N 126.298 126.298 124.015 2.283 RESID 97 (K): HA 4.780 4.780 4.748 0.032 RESID 97 (K): CA 56.116 56.116 55.908 0.207 RESID 97 (K): CB 33.954 33.954 32.480 1.474 RESID 97 (K): H 9.100 9.100 8.435 0.665 RESID 98 (G): N 108.761 108.761 106.397 2.364 RESID 98 (G): CA 45.314 45.314 44.201 1.113 RESID 98 (G): H 8.465 8.465 7.518 0.947 RESID 99 (G): N 107.419 107.419 106.321 1.098 RESID 99 (G): CA 45.707 45.707 44.605 1.102 RESID 99 (G): H 8.690 8.690 8.185 0.505 RESID 100 (N): N 121.762 121.762 119.691 2.071 RESID 100 (N): HA 4.779 4.779 4.436 0.343 RESID 100 (N): CA 52.539 52.539 53.826 -1.287 RESID 100 (N): CB 38.242 38.242 38.225 0.017 RESID 100 (N): H 8.537 8.537 8.346 0.191 RESID 101 (H): N 121.786 121.786 125.727 -3.941 RESID 101 (H): HA 4.649 4.649 4.721 -0.072 RESID 101 (H): CA 56.587 56.587 55.666 0.921 RESID 101 (H): CB 33.122 33.122 33.258 -0.136 RESID 101 (H): H 7.234 7.234 8.137 -0.903 RESID 102 (K): N 129.777 129.777 127.463 2.314 RESID 102 (K): HA 3.843 3.843 3.810 0.033 RESID 102 (K): CA 60.522 60.522 59.854 0.668 RESID 102 (K): CB 33.003 33.003 32.159 0.844 RESID 102 (K): H 9.197 9.197 8.494 0.703 RESID 103 (T): N 118.704 118.704 114.292 4.412 RESID 103 (T): HA 3.884 3.884 4.070 -0.186 RESID 103 (T): CA 66.117 66.117 65.574 0.543 RESID 103 (T): CB 67.921 67.921 68.436 -0.515 RESID 103 (T): H 8.602 8.602 8.091 0.511 RESID 104 (L): N 123.240 123.240 121.559 1.681 RESID 104 (L): HA 3.378 3.378 3.597 -0.219 RESID 104 (L): CA 58.182 58.182 57.695 0.487 RESID 104 (L): CB 42.054 42.054 41.438 0.616 RESID 104 (L): H 7.993 7.993 7.912 0.081 RESID 105 (K): N 117.437 117.437 118.236 -0.799 RESID 105 (K): HA 3.860 3.860 3.997 -0.137 RESID 105 (K): CA 60.606 60.606 58.907 1.699 RESID 105 (K): CB 32.067 32.067 31.713 0.354 RESID 105 (K): H 8.103 8.103 7.928 0.175 RESID 106 (E): N 122.184 122.184 120.319 1.865 RESID 106 (E): HA 4.175 4.175 4.136 0.039 RESID 106 (E): CA 59.521 59.521 59.487 0.034 RESID 106 (E): CB 29.097 29.097 29.542 -0.445 RESID 106 (E): H 7.678 7.678 7.730 -0.052 RESID 107 (W): N 121.761 121.761 120.149 1.612 RESID 107 (W): HA 5.128 5.128 4.904 0.224 RESID 107 (W): CA 58.667 58.667 59.032 -0.365 RESID 107 (W): CB 29.426 29.426 28.961 0.465 RESID 107 (W): H 9.033 9.033 8.566 0.467 RESID 108 (K): N 120.390 120.390 119.002 1.388 RESID 108 (K): HA 3.720 3.720 3.913 -0.193 RESID 108 (K): CA 60.859 60.859 59.489 1.370 RESID 108 (K): CB 32.579 32.579 32.176 0.403 RESID 108 (K): H 8.918 8.918 7.875 1.043 RESID 109 (A): N 121.975 121.975 122.354 -0.379 RESID 109 (A): HA 4.169 4.169 4.165 0.004 RESID 109 (A): CA 54.668 54.668 54.644 0.024 RESID 109 (A): CB 18.198 18.198 18.415 -0.217 RESID 109 (A): H 7.911 7.911 7.676 0.235 RESID 110 (K): N 117.982 117.982 116.736 1.246 RESID 110 (K): HA 3.982 3.982 3.801 0.181 RESID 110 (K): CA 58.485 58.485 58.408 0.077 RESID 110 (K): CB 33.449 33.449 32.423 1.026 RESID 110 (K): H 7.555 7.555 8.230 -0.675 RESID 111 (W): N 116.645 116.645 116.584 0.061 RESID 111 (W): CB 30.375 30.375 31.932 -1.557 RESID 111 (W): H 8.703 8.703 8.098 0.605 RESID 112 (G): N 111.211 111.211 105.810 5.401 RESID 112 (G): CA 43.957 43.957 44.765 -0.808 RESID 112 (G): H 7.544 7.544 7.785 -0.241 RESID 113 (P): HA 3.993 3.993 4.138 -0.145 RESID 113 (P): CA 65.860 65.860 64.789 1.071 RESID 113 (P): CB 32.106 32.106 32.162 -0.056 RESID 114 (E): N 118.172 118.172 120.051 -1.879 RESID 114 (E): HA 3.966 3.966 3.904 0.062 RESID 114 (E): CA 59.912 59.912 59.788 0.124 RESID 114 (E): CB 28.713 28.713 28.607 0.106 RESID 114 (E): H 8.477 8.477 8.632 -0.155 RESID 115 (A): N 123.454 123.454 122.733 0.721 RESID 115 (A): HA 3.939 3.939 3.914 0.025 RESID 115 (A): CA 54.530 54.530 54.585 -0.055 RESID 115 (A): CB 17.863 17.863 17.916 -0.053 RESID 115 (A): H 8.144 8.144 7.886 0.258 RESID 116 (V): N 117.016 117.016 117.184 -0.168 RESID 116 (V): HA 1.934 1.934 2.896 -0.962 RESID 116 (V): CA 65.156 65.156 66.081 -0.925 RESID 116 (V): CB 31.321 31.321 31.051 0.270 RESID 116 (V): H 7.146 7.146 7.680 -0.534 RESID 117 (E): N 117.013 117.013 117.924 -0.911 RESID 117 (E): HA 4.378 4.378 4.326 0.052 RESID 117 (E): CA 58.845 58.845 58.961 -0.116 RESID 117 (E): CB 28.705 28.705 29.516 -0.811 RESID 117 (E): H 7.965 7.965 8.240 -0.275 RESID 118 (S): N 116.277 116.277 115.594 0.683 RESID 118 (S): HA 4.548 4.548 4.297 0.251 RESID 118 (S): CA 60.573 60.573 60.609 -0.036 RESID 118 (S): CB 63.655 63.655 63.085 0.570 RESID 118 (S): H 7.557 7.557 7.649 -0.092 RESID 119 (W): N 124.608 124.608 119.557 5.051 RESID 119 (W): HA 5.052 5.052 4.647 0.405 RESID 119 (W): CA 54.686 54.686 56.076 -1.390 RESID 119 (W): CB 28.932 28.932 28.538 0.394 RESID 119 (W): H 7.911 7.911 7.729 0.182 RESID 120 (A): N 122.504 122.504 122.030 0.474 RESID 120 (A): HA 4.818 4.818 4.808 0.010 RESID 120 (A): CA 51.596 51.596 51.937 -0.341 RESID 120 (A): CB 20.081 20.081 19.895 0.186 RESID 120 (A): H 7.337 7.337 7.441 -0.104 RESID 121 (T): N 117.229 117.229 113.442 3.787 RESID 121 (T): HA 4.390 4.390 4.518 -0.128 RESID 121 (T): CA 61.602 61.602 61.664 -0.062 RESID 121 (T): CB 71.370 71.370 71.718 -0.348 RESID 121 (T): H 8.772 8.772 8.499 0.273 RESID 122 (L): N 126.611 126.611 127.729 -1.118 RESID 122 (L): HA 4.568 4.568 4.660 -0.092 RESID 122 (L): CA 55.013 55.013 54.208 0.805 RESID 122 (L): CB 42.365 42.365 43.207 -0.842 RESID 122 (L): H 8.559 8.559 8.437 0.122 RESID 123 (L): N 125.983 125.983 128.309 -2.326 RESID 123 (L): HA 4.371 4.371 4.541 -0.170 RESID 123 (L): CA 54.919 54.919 53.998 0.921 RESID 123 (L): CB 42.297 42.297 43.420 -1.123 RESID 123 (L): H 8.501 8.501 9.045 -0.544 RESID 124 (G): N 109.947 109.947 110.463 -0.516 RESID 124 (G): CA 45.300 45.300 45.588 -0.288 RESID 124 (G): H 8.389 8.389 8.733 -0.344 N HA C CA CB H RESID 81 (K): 2.607 0.295 ----- -1.067 1.070 0.646 RESID 82 (V): -2.957 -0.185 ----- -0.015 1.144 0.377 RESID 83 (K): 0.285 -0.277 ----- 1.090 1.253 -0.530 RESID 84 (Q): -2.287 0.610 ----- -1.102 1.790 0.127 RESID 85 (Y): 2.835 0.062 ----- 0.776 -0.354 0.584 RESID 86 (K): 0.385 -0.130 ----- -0.507 -2.110 -0.815 RESID 87 (N): 2.697 -0.630 ----- 0.433 -0.615 -0.087 RESID 88 (P): ----- -0.051 ----- -0.830 -0.052 ----- RESID 89 (H): 2.647 -0.184 ----- -0.451 -0.783 -0.482 RESID 90 (T): -2.493 0.062 ----- -1.140 -0.042 -0.850 RESID 91 (G): 1.313 ----- ----- 0.094 ----- 0.070 RESID 92 (E): 0.472 -0.402 ----- 0.732 1.455 -0.233 RESID 93 (V): 2.924 -0.126 ----- -0.004 -0.320 -0.115 RESID 94 (I): 2.857 0.027 ----- -0.486 0.944 -0.350 RESID 95 (E): 2.804 0.243 ----- -1.225 -0.071 -0.119 RESID 96 (T): -0.408 0.265 ----- -0.278 -1.017 0.217 RESID 97 (K): 2.283 0.032 ----- 0.207 1.474 0.665 RESID 98 (G): 2.364 ----- ----- 1.113 ----- 0.947 RESID 99 (G): 1.098 ----- ----- 1.102 ----- 0.505 RESID 100 (N): 2.071 0.343 ----- -1.287 0.017 0.191 RESID 101 (H): -3.941 -0.072 ----- 0.921 -0.136 -0.903 RESID 102 (K): 2.314 0.033 ----- 0.668 0.844 0.703 RESID 103 (T): 4.412 -0.186 ----- 0.543 -0.515 0.511 RESID 104 (L): 1.681 -0.219 ----- 0.487 0.616 0.081 RESID 105 (K): -0.799 -0.137 ----- 1.699 0.354 0.175 RESID 106 (E): 1.865 0.039 ----- 0.034 -0.445 -0.052 RESID 107 (W): 1.612 0.224 ----- -0.365 0.465 0.467 RESID 108 (K): 1.388 -0.193 ----- 1.370 0.403 1.043 RESID 109 (A): -0.379 0.004 ----- 0.024 -0.217 0.235 RESID 110 (K): 1.246 0.181 ----- 0.077 1.026 -0.675 RESID 111 (W): 0.061 ----- ----- ----- -1.557 0.605 RESID 112 (G): 5.401 ----- ----- -0.808 ----- -0.241 RESID 113 (P): ----- -0.145 ----- 1.071 -0.056 ----- RESID 114 (E): -1.879 0.062 ----- 0.124 0.106 -0.155 RESID 115 (A): 0.721 0.025 ----- -0.055 -0.053 0.258 RESID 116 (V): -0.168 -0.962 ----- -0.925 0.270 -0.534 RESID 117 (E): -0.911 0.052 ----- -0.116 -0.811 -0.275 RESID 118 (S): 0.683 0.251 ----- -0.036 0.570 -0.092 RESID 119 (W): 5.051 0.405 ----- -1.390 0.394 0.182 RESID 120 (A): 0.474 0.010 ----- -0.341 0.186 -0.104 RESID 121 (T): 3.787 -0.128 ----- -0.062 -0.348 0.273 RESID 122 (L): -1.118 -0.092 ----- 0.805 -0.842 0.122 RESID 123 (L): -2.326 -0.170 ----- 0.921 -1.123 -0.544 RESID 124 (G): -0.516 ----- ----- -0.288 ----- -0.344 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 43 Average Difference: -0.979 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 49 Average Difference: -0.052 +/- 0.303 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: 0.777 ppm Count: 44 Average Difference: -0.024 +/- 0.786 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 40 Average Difference: -0.167 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 43 Average Difference: -0.040 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.859 1.060 RESID 80 (R): HA 4.472 4.472 4.187 0.285 RESID 80 (R): CA 55.393 55.393 55.613 -0.220 RESID 80 (R): CB 31.577 31.577 27.870 3.707 RESID 80 (R): H 8.751 8.751 8.525 0.226 RESID 81 (K): N 123.284 123.284 120.502 2.782 RESID 81 (K): HA 4.282 4.282 4.038 0.244 RESID 81 (K): CA 56.114 56.114 57.016 -0.902 RESID 81 (K): CB 33.719 33.719 32.534 1.185 RESID 81 (K): H 8.703 8.703 7.964 0.739 RESID 82 (V): N 122.078 122.078 126.109 -4.031 RESID 82 (V): HA 3.904 3.904 4.078 -0.174 RESID 82 (V): CA 62.794 62.794 63.034 -0.240 RESID 82 (V): CB 32.882 32.882 32.324 0.558 RESID 82 (V): H 8.376 8.376 8.045 0.331 RESID 83 (K): N 127.036 127.036 127.220 -0.184 RESID 83 (K): HA 4.746 4.746 5.048 -0.302 RESID 83 (K): CA 55.401 55.401 54.336 1.065 RESID 83 (K): CB 35.848 35.848 34.284 1.564 RESID 83 (K): H 8.499 8.499 9.011 -0.512 RESID 84 (Q): N 123.240 123.240 125.607 -2.367 RESID 84 (Q): HA 5.372 5.372 4.793 0.579 RESID 84 (Q): CA 53.852 53.852 54.951 -1.099 RESID 84 (Q): CB 32.748 32.748 31.007 1.741 RESID 84 (Q): H 8.814 8.814 8.676 0.138 RESID 85 (Y): N 125.877 125.877 122.919 2.958 RESID 85 (Y): HA 5.025 5.025 4.989 0.036 RESID 85 (Y): CA 57.542 57.542 56.739 0.803 RESID 85 (Y): CB 42.055 42.055 42.458 -0.403 RESID 85 (Y): H 9.579 9.579 9.009 0.570 RESID 86 (K): N 123.448 123.448 122.315 1.133 RESID 86 (K): HA 5.099 5.099 5.315 -0.216 RESID 86 (K): CA 54.191 54.191 54.596 -0.405 RESID 86 (K): CB 33.946 33.946 36.416 -2.470 RESID 86 (K): H 7.733 7.733 8.619 -0.886 RESID 87 (N): N 127.092 127.092 123.461 3.631 RESID 87 (N): HA 3.187 3.187 3.923 -0.736 RESID 87 (N): CA 49.455 49.455 49.015 0.440 RESID 87 (N): CB 38.242 38.242 38.806 -0.563 RESID 87 (N): H 8.669 8.669 8.648 0.021 RESID 88 (P): HA 3.860 3.860 3.766 0.094 RESID 88 (P): CA 63.261 63.261 64.419 -1.158 RESID 88 (P): CB 31.097 31.097 31.108 -0.011 RESID 89 (H): N 118.187 118.187 113.159 5.028 RESID 89 (H): HA 4.237 4.237 4.403 -0.166 RESID 89 (H): CA 56.813 56.813 57.384 -0.571 RESID 89 (H): CB 29.186 29.186 29.979 -0.792 RESID 89 (H): H 7.542 7.542 7.981 -0.439 RESID 90 (T): N 105.622 105.622 107.982 -2.360 RESID 90 (T): HA 4.459 4.459 4.406 0.053 RESID 90 (T): CA 60.832 60.832 61.943 -1.111 RESID 90 (T): CB 70.893 70.893 70.820 0.073 RESID 90 (T): H 6.585 6.585 7.434 -0.849 RESID 91 (G): N 112.393 112.393 111.433 0.960 RESID 91 (G): CA 45.465 45.465 45.513 -0.048 RESID 91 (G): H 8.089 8.089 7.975 0.114 RESID 92 (E): N 121.128 121.128 120.343 0.785 RESID 92 (E): HA 4.208 4.208 4.518 -0.310 RESID 92 (E): CA 57.273 57.273 56.455 0.818 RESID 92 (E): CB 32.756 32.756 31.097 1.659 RESID 92 (E): H 7.549 7.549 7.624 -0.075 RESID 93 (V): N 122.395 122.395 120.032 2.363 RESID 93 (V): HA 5.442 5.442 5.552 -0.110 RESID 93 (V): CA 60.762 60.762 60.661 0.101 RESID 93 (V): CB 34.914 34.914 35.397 -0.482 RESID 93 (V): H 8.458 8.458 8.571 -0.113 RESID 94 (I): N 123.031 123.031 120.044 2.987 RESID 94 (I): HA 4.737 4.737 4.726 0.011 RESID 94 (I): CA 59.342 59.342 59.887 -0.545 RESID 94 (I): CB 42.292 42.292 41.311 0.981 RESID 94 (I): H 8.896 8.896 9.287 -0.391 RESID 95 (E): N 124.081 124.081 121.256 2.825 RESID 95 (E): HA 5.463 5.463 5.163 0.300 RESID 95 (E): CA 54.679 54.679 56.017 -1.339 RESID 95 (E): CB 32.274 32.274 32.100 0.174 RESID 95 (E): H 8.581 8.581 8.671 -0.090 RESID 96 (T): N 116.312 116.312 115.610 0.702 RESID 96 (T): HA 4.931 4.931 4.722 0.209 RESID 96 (T): CA 59.617 59.617 59.599 0.018 RESID 96 (T): CB 69.962 69.962 70.766 -0.804 RESID 96 (T): H 8.977 8.977 8.887 0.090 RESID 97 (K): N 126.298 126.298 123.349 2.949 RESID 97 (K): HA 4.780 4.780 4.730 0.050 RESID 97 (K): CA 56.116 56.116 56.039 0.077 RESID 97 (K): CB 33.954 33.954 32.565 1.389 RESID 97 (K): H 9.100 9.100 8.505 0.595 RESID 98 (G): N 108.761 108.761 106.556 2.205 RESID 98 (G): CA 45.314 45.314 44.186 1.128 RESID 98 (G): H 8.465 8.465 7.483 0.982 RESID 99 (G): N 107.419 107.419 106.572 0.847 RESID 99 (G): CA 45.707 45.707 44.535 1.172 RESID 99 (G): H 8.690 8.690 8.156 0.534 RESID 100 (N): N 121.762 121.762 119.786 1.976 RESID 100 (N): HA 4.779 4.779 4.440 0.339 RESID 100 (N): CA 52.539 52.539 53.815 -1.276 RESID 100 (N): CB 38.242 38.242 38.179 0.063 RESID 100 (N): H 8.537 8.537 8.344 0.193 RESID 101 (H): N 121.786 121.786 125.307 -3.521 RESID 101 (H): HA 4.649 4.649 4.742 -0.093 RESID 101 (H): CA 56.587 56.587 55.669 0.918 RESID 101 (H): CB 33.122 33.122 33.449 -0.327 RESID 101 (H): H 7.234 7.234 8.192 -0.958 RESID 102 (K): N 129.777 129.777 126.158 3.619 RESID 102 (K): HA 3.843 3.843 3.841 0.002 RESID 102 (K): CA 60.522 60.522 59.420 1.102 RESID 102 (K): CB 33.003 33.003 32.093 0.910 RESID 102 (K): H 9.197 9.197 8.382 0.815 RESID 103 (T): N 118.704 118.704 114.324 4.380 RESID 103 (T): HA 3.884 3.884 4.112 -0.228 RESID 103 (T): CA 66.117 66.117 65.995 0.122 RESID 103 (T): CB 67.921 67.921 68.377 -0.456 RESID 103 (T): H 8.602 8.602 8.123 0.479 RESID 104 (L): N 123.240 123.240 122.064 1.176 RESID 104 (L): HA 3.378 3.378 3.572 -0.194 RESID 104 (L): CA 58.182 58.182 57.776 0.406 RESID 104 (L): CB 42.054 42.054 41.515 0.539 RESID 104 (L): H 7.993 7.993 7.852 0.141 RESID 105 (K): N 117.437 117.437 119.117 -1.680 RESID 105 (K): HA 3.860 3.860 3.964 -0.104 RESID 105 (K): CA 60.606 60.606 58.805 1.801 RESID 105 (K): CB 32.067 32.067 31.833 0.234 RESID 105 (K): H 8.103 8.103 7.876 0.227 RESID 106 (E): N 122.184 122.184 120.191 1.993 RESID 106 (E): HA 4.175 4.175 4.094 0.081 RESID 106 (E): CA 59.521 59.521 59.492 0.029 RESID 106 (E): CB 29.097 29.097 29.477 -0.380 RESID 106 (E): H 7.678 7.678 7.645 0.033 RESID 107 (W): N 121.761 121.761 120.043 1.718 RESID 107 (W): HA 5.128 5.128 4.897 0.231 RESID 107 (W): CA 58.667 58.667 58.949 -0.282 RESID 107 (W): CB 29.426 29.426 28.941 0.485 RESID 107 (W): H 9.033 9.033 8.515 0.518 RESID 108 (K): N 120.390 120.390 119.118 1.272 RESID 108 (K): HA 3.720 3.720 3.912 -0.192 RESID 108 (K): CA 60.859 60.859 59.521 1.338 RESID 108 (K): CB 32.579 32.579 32.189 0.390 RESID 108 (K): H 8.918 8.918 7.860 1.058 RESID 109 (A): N 121.975 121.975 122.303 -0.328 RESID 109 (A): HA 4.169 4.169 4.161 0.008 RESID 109 (A): CA 54.668 54.668 54.651 0.017 RESID 109 (A): CB 18.198 18.198 18.418 -0.220 RESID 109 (A): H 7.911 7.911 7.826 0.085 RESID 110 (K): N 117.982 117.982 116.702 1.280 RESID 110 (K): HA 3.982 3.982 3.794 0.188 RESID 110 (K): CA 58.485 58.485 58.365 0.120 RESID 110 (K): CB 33.449 33.449 32.397 1.052 RESID 110 (K): H 7.555 7.555 8.173 -0.618 RESID 111 (W): N 116.645 116.645 116.633 0.012 RESID 111 (W): CB 30.375 30.375 31.885 -1.510 RESID 111 (W): H 8.703 8.703 8.125 0.578 RESID 112 (G): N 111.211 111.211 105.832 5.379 RESID 112 (G): CA 43.957 43.957 44.760 -0.803 RESID 112 (G): H 7.544 7.544 7.799 -0.255 RESID 113 (P): HA 3.993 3.993 4.153 -0.160 RESID 113 (P): CA 65.860 65.860 64.791 1.069 RESID 113 (P): CB 32.106 32.106 32.171 -0.065 RESID 114 (E): N 118.172 118.172 120.138 -1.966 RESID 114 (E): HA 3.966 3.966 3.900 0.066 RESID 114 (E): CA 59.912 59.912 59.987 -0.075 RESID 114 (E): CB 28.713 28.713 28.556 0.157 RESID 114 (E): H 8.477 8.477 8.626 -0.149 RESID 115 (A): N 123.454 123.454 122.352 1.102 RESID 115 (A): HA 3.939 3.939 3.880 0.059 RESID 115 (A): CA 54.530 54.530 54.571 -0.041 RESID 115 (A): CB 17.863 17.863 17.943 -0.080 RESID 115 (A): H 8.144 8.144 7.934 0.210 RESID 116 (V): N 117.016 117.016 117.580 -0.564 RESID 116 (V): HA 1.934 1.934 3.011 -1.077 RESID 116 (V): CA 65.156 65.156 66.716 -1.560 RESID 116 (V): CB 31.321 31.321 31.624 -0.303 RESID 116 (V): H 7.146 7.146 7.679 -0.533 RESID 117 (E): N 117.013 117.013 118.074 -1.061 RESID 117 (E): HA 4.378 4.378 4.328 0.050 RESID 117 (E): CA 58.845 58.845 59.251 -0.406 RESID 117 (E): CB 28.705 28.705 29.662 -0.957 RESID 117 (E): H 7.965 7.965 8.284 -0.319 RESID 118 (S): N 116.277 116.277 116.297 -0.020 RESID 118 (S): HA 4.548 4.548 4.287 0.261 RESID 118 (S): CA 60.573 60.573 61.309 -0.736 RESID 118 (S): CB 63.655 63.655 62.902 0.753 RESID 118 (S): H 7.557 7.557 7.736 -0.179 RESID 119 (W): N 124.608 124.608 118.776 5.832 RESID 119 (W): HA 5.052 5.052 4.684 0.368 RESID 119 (W): CA 54.686 54.686 55.467 -0.781 RESID 119 (W): CB 28.932 28.932 28.217 0.715 RESID 119 (W): H 7.911 7.911 7.669 0.242 RESID 120 (A): N 122.504 122.504 122.332 0.172 RESID 120 (A): HA 4.818 4.818 4.897 -0.079 RESID 120 (A): CA 51.596 51.596 51.948 -0.352 RESID 120 (A): CB 20.081 20.081 19.881 0.199 RESID 120 (A): H 7.337 7.337 7.532 -0.195 RESID 121 (T): N 117.229 117.229 113.868 3.361 RESID 121 (T): HA 4.390 4.390 4.485 -0.095 RESID 121 (T): CA 61.602 61.602 61.903 -0.301 RESID 121 (T): CB 71.370 71.370 71.308 0.062 RESID 121 (T): H 8.772 8.772 8.558 0.214 RESID 122 (L): N 126.611 126.611 126.941 -0.330 RESID 122 (L): HA 4.568 4.568 4.921 -0.353 RESID 122 (L): CA 55.013 55.013 53.624 1.389 RESID 122 (L): CB 42.365 42.365 43.580 -1.215 RESID 122 (L): H 8.559 8.559 8.398 0.161 RESID 123 (L): N 125.983 125.983 126.542 -0.559 RESID 123 (L): HA 4.371 4.371 4.641 -0.270 RESID 123 (L): CA 54.919 54.919 53.701 1.218 RESID 123 (L): CB 42.297 42.297 43.964 -1.667 RESID 123 (L): H 8.501 8.501 9.072 -0.571 RESID 124 (G): N 109.947 109.947 110.016 -0.069 RESID 124 (G): CA 45.300 45.300 46.091 -0.791 RESID 124 (G): H 8.389 8.389 8.691 -0.302 N HA C CA CB H RESID 81 (K): 2.782 0.244 ----- -0.902 1.185 0.739 RESID 82 (V): -4.031 -0.174 ----- -0.240 0.558 0.331 RESID 83 (K): -0.184 -0.302 ----- 1.065 1.564 -0.512 RESID 84 (Q): -2.367 0.579 ----- -1.099 1.741 0.138 RESID 85 (Y): 2.958 0.036 ----- 0.803 -0.403 0.570 RESID 86 (K): 1.133 -0.216 ----- -0.405 -2.470 -0.886 RESID 87 (N): 3.631 -0.736 ----- 0.440 -0.563 0.021 RESID 88 (P): ----- 0.094 ----- -1.158 -0.011 ----- RESID 89 (H): 5.028 -0.166 ----- -0.571 -0.792 -0.439 RESID 90 (T): -2.360 0.053 ----- -1.111 0.073 -0.849 RESID 91 (G): 0.960 ----- ----- -0.048 ----- 0.114 RESID 92 (E): 0.785 -0.310 ----- 0.818 1.659 -0.075 RESID 93 (V): 2.363 -0.110 ----- 0.101 -0.482 -0.113 RESID 94 (I): 2.987 0.011 ----- -0.545 0.981 -0.391 RESID 95 (E): 2.825 0.300 ----- -1.339 0.174 -0.090 RESID 96 (T): 0.702 0.209 ----- 0.018 -0.804 0.090 RESID 97 (K): 2.949 0.050 ----- 0.077 1.389 0.595 RESID 98 (G): 2.205 ----- ----- 1.128 ----- 0.982 RESID 99 (G): 0.847 ----- ----- 1.172 ----- 0.534 RESID 100 (N): 1.976 0.339 ----- -1.276 0.063 0.193 RESID 101 (H): -3.521 -0.093 ----- 0.918 -0.327 -0.958 RESID 102 (K): 3.619 0.002 ----- 1.102 0.910 0.815 RESID 103 (T): 4.380 -0.228 ----- 0.122 -0.456 0.479 RESID 104 (L): 1.176 -0.194 ----- 0.406 0.539 0.141 RESID 105 (K): -1.680 -0.104 ----- 1.801 0.234 0.227 RESID 106 (E): 1.993 0.081 ----- 0.029 -0.380 0.033 RESID 107 (W): 1.718 0.231 ----- -0.282 0.485 0.518 RESID 108 (K): 1.272 -0.192 ----- 1.338 0.390 1.058 RESID 109 (A): -0.328 0.008 ----- 0.017 -0.220 0.085 RESID 110 (K): 1.280 0.188 ----- 0.120 1.052 -0.618 RESID 111 (W): 0.012 ----- ----- ----- -1.510 0.578 RESID 112 (G): 5.379 ----- ----- -0.803 ----- -0.255 RESID 113 (P): ----- -0.160 ----- 1.069 -0.065 ----- RESID 114 (E): -1.966 0.066 ----- -0.075 0.157 -0.149 RESID 115 (A): 1.102 0.059 ----- -0.041 -0.080 0.210 RESID 116 (V): -0.564 -1.077 ----- -1.560 -0.303 -0.533 RESID 117 (E): -1.061 0.050 ----- -0.406 -0.957 -0.319 RESID 118 (S): -0.020 0.261 ----- -0.736 0.753 -0.179 RESID 119 (W): 5.832 0.368 ----- -0.781 0.715 0.242 RESID 120 (A): 0.172 -0.079 ----- -0.352 0.199 -0.195 RESID 121 (T): 3.361 -0.095 ----- -0.301 0.062 0.214 RESID 122 (L): -0.330 -0.353 ----- 1.389 -1.215 0.161 RESID 123 (L): -0.559 -0.270 ----- 1.218 -1.667 -0.571 RESID 124 (G): -0.069 ----- ----- -0.791 ----- -0.302 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 43 Average Difference: -1.103 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 49 Average Difference: -0.048 +/- 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: 0.844 ppm Count: 44 Average Difference: -0.002 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 40 Average Difference: -0.147 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 43 Average Difference: -0.043 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.548 1.371 RESID 80 (R): HA 4.472 4.472 4.215 0.257 RESID 80 (R): CA 55.393 55.393 55.727 -0.334 RESID 80 (R): CB 31.577 31.577 27.959 3.618 RESID 80 (R): H 8.751 8.751 8.506 0.245 RESID 81 (K): N 123.284 123.284 120.954 2.330 RESID 81 (K): HA 4.282 4.282 4.010 0.272 RESID 81 (K): CA 56.114 56.114 57.132 -1.018 RESID 81 (K): CB 33.719 33.719 32.668 1.051 RESID 81 (K): H 8.703 8.703 7.979 0.724 RESID 82 (V): N 122.078 122.078 125.933 -3.855 RESID 82 (V): HA 3.904 3.904 4.072 -0.168 RESID 82 (V): CA 62.794 62.794 63.169 -0.376 RESID 82 (V): CB 32.882 32.882 31.901 0.982 RESID 82 (V): H 8.376 8.376 8.139 0.237 RESID 83 (K): N 127.036 127.036 127.084 -0.048 RESID 83 (K): HA 4.746 4.746 5.038 -0.292 RESID 83 (K): CA 55.401 55.401 54.239 1.162 RESID 83 (K): CB 35.848 35.848 34.251 1.597 RESID 83 (K): H 8.499 8.499 9.036 -0.537 RESID 84 (Q): N 123.240 123.240 125.536 -2.296 RESID 84 (Q): HA 5.372 5.372 4.784 0.588 RESID 84 (Q): CA 53.852 53.852 54.946 -1.094 RESID 84 (Q): CB 32.748 32.748 31.020 1.728 RESID 84 (Q): H 8.814 8.814 8.694 0.120 RESID 85 (Y): N 125.877 125.877 123.114 2.763 RESID 85 (Y): HA 5.025 5.025 4.992 0.033 RESID 85 (Y): CA 57.542 57.542 56.783 0.759 RESID 85 (Y): CB 42.055 42.055 42.430 -0.375 RESID 85 (Y): H 9.579 9.579 9.013 0.566 RESID 86 (K): N 123.448 123.448 122.601 0.847 RESID 86 (K): HA 5.099 5.099 5.289 -0.190 RESID 86 (K): CA 54.191 54.191 54.640 -0.449 RESID 86 (K): CB 33.946 33.946 36.297 -2.350 RESID 86 (K): H 7.733 7.733 8.661 -0.928 RESID 87 (N): N 127.092 127.092 123.816 3.276 RESID 87 (N): HA 3.187 3.187 3.861 -0.674 RESID 87 (N): CA 49.455 49.455 49.037 0.418 RESID 87 (N): CB 38.242 38.242 38.816 -0.574 RESID 87 (N): H 8.669 8.669 8.691 -0.022 RESID 88 (P): HA 3.860 3.860 3.766 0.094 RESID 88 (P): CA 63.261 63.261 64.455 -1.194 RESID 88 (P): CB 31.097 31.097 31.121 -0.024 RESID 89 (H): N 118.187 118.187 113.200 4.987 RESID 89 (H): HA 4.237 4.237 4.419 -0.182 RESID 89 (H): CA 56.813 56.813 57.458 -0.645 RESID 89 (H): CB 29.186 29.186 30.160 -0.974 RESID 89 (H): H 7.542 7.542 7.962 -0.420 RESID 90 (T): N 105.622 105.622 108.177 -2.555 RESID 90 (T): HA 4.459 4.459 4.373 0.086 RESID 90 (T): CA 60.832 60.832 62.154 -1.322 RESID 90 (T): CB 70.893 70.893 71.596 -0.703 RESID 90 (T): H 6.585 6.585 7.443 -0.858 RESID 91 (G): N 112.393 112.393 112.061 0.332 RESID 91 (G): CA 45.465 45.465 45.402 0.063 RESID 91 (G): H 8.089 8.089 8.029 0.060 RESID 92 (E): N 121.128 121.128 120.791 0.337 RESID 92 (E): HA 4.208 4.208 4.566 -0.358 RESID 92 (E): CA 57.273 57.273 56.549 0.724 RESID 92 (E): CB 32.756 32.756 31.507 1.249 RESID 92 (E): H 7.549 7.549 7.789 -0.240 RESID 93 (V): N 122.395 122.395 118.963 3.432 RESID 93 (V): HA 5.442 5.442 5.543 -0.101 RESID 93 (V): CA 60.762 60.762 60.878 -0.116 RESID 93 (V): CB 34.914 34.914 35.500 -0.586 RESID 93 (V): H 8.458 8.458 8.510 -0.052 RESID 94 (I): N 123.031 123.031 120.140 2.891 RESID 94 (I): HA 4.737 4.737 4.713 0.024 RESID 94 (I): CA 59.342 59.342 59.739 -0.397 RESID 94 (I): CB 42.292 42.292 41.780 0.512 RESID 94 (I): H 8.896 8.896 9.248 -0.352 RESID 95 (E): N 124.081 124.081 121.573 2.508 RESID 95 (E): HA 5.463 5.463 5.179 0.284 RESID 95 (E): CA 54.679 54.679 55.933 -1.254 RESID 95 (E): CB 32.274 32.274 32.183 0.091 RESID 95 (E): H 8.581 8.581 8.698 -0.117 RESID 96 (T): N 116.312 116.312 116.974 -0.662 RESID 96 (T): HA 4.931 4.931 4.679 0.252 RESID 96 (T): CA 59.617 59.617 59.977 -0.360 RESID 96 (T): CB 69.962 69.962 71.275 -1.313 RESID 96 (T): H 8.977 8.977 8.915 0.062 RESID 97 (K): N 126.298 126.298 123.710 2.588 RESID 97 (K): HA 4.780 4.780 4.794 -0.014 RESID 97 (K): CA 56.116 56.116 56.095 0.021 RESID 97 (K): CB 33.954 33.954 32.517 1.437 RESID 97 (K): H 9.100 9.100 8.464 0.636 RESID 98 (G): N 108.761 108.761 106.426 2.335 RESID 98 (G): CA 45.314 45.314 44.218 1.096 RESID 98 (G): H 8.465 8.465 7.483 0.982 RESID 99 (G): N 107.419 107.419 106.453 0.966 RESID 99 (G): CA 45.707 45.707 44.587 1.120 RESID 99 (G): H 8.690 8.690 8.176 0.514 RESID 100 (N): N 121.762 121.762 119.727 2.035 RESID 100 (N): HA 4.779 4.779 4.441 0.338 RESID 100 (N): CA 52.539 52.539 53.823 -1.284 RESID 100 (N): CB 38.242 38.242 38.209 0.033 RESID 100 (N): H 8.537 8.537 8.343 0.194 RESID 101 (H): N 121.786 121.786 125.155 -3.369 RESID 101 (H): HA 4.649 4.649 4.735 -0.086 RESID 101 (H): CA 56.587 56.587 55.421 1.166 RESID 101 (H): CB 33.122 33.122 33.272 -0.150 RESID 101 (H): H 7.234 7.234 8.233 -0.999 RESID 102 (K): N 129.777 129.777 127.232 2.545 RESID 102 (K): HA 3.843 3.843 3.813 0.030 RESID 102 (K): CA 60.522 60.522 60.373 0.149 RESID 102 (K): CB 33.003 33.003 32.393 0.610 RESID 102 (K): H 9.197 9.197 8.466 0.731 RESID 103 (T): N 118.704 118.704 114.027 4.677 RESID 103 (T): HA 3.884 3.884 4.082 -0.198 RESID 103 (T): CA 66.117 66.117 65.426 0.691 RESID 103 (T): CB 67.921 67.921 68.456 -0.535 RESID 103 (T): H 8.602 8.602 8.081 0.521 RESID 104 (L): N 123.240 123.240 121.780 1.460 RESID 104 (L): HA 3.378 3.378 3.601 -0.223 RESID 104 (L): CA 58.182 58.182 57.650 0.532 RESID 104 (L): CB 42.054 42.054 41.540 0.514 RESID 104 (L): H 7.993 7.993 7.754 0.239 RESID 105 (K): N 117.437 117.437 119.157 -1.720 RESID 105 (K): HA 3.860 3.860 3.965 -0.105 RESID 105 (K): CA 60.606 60.606 58.812 1.794 RESID 105 (K): CB 32.067 32.067 31.831 0.236 RESID 105 (K): H 8.103 8.103 7.866 0.237 RESID 106 (E): N 122.184 122.184 120.169 2.015 RESID 106 (E): HA 4.175 4.175 4.100 0.075 RESID 106 (E): CA 59.521 59.521 59.501 0.020 RESID 106 (E): CB 29.097 29.097 29.483 -0.386 RESID 106 (E): H 7.678 7.678 7.667 0.011 RESID 107 (W): N 121.761 121.761 120.047 1.714 RESID 107 (W): HA 5.128 5.128 4.917 0.211 RESID 107 (W): CA 58.667 58.667 58.941 -0.274 RESID 107 (W): CB 29.426 29.426 28.960 0.466 RESID 107 (W): H 9.033 9.033 8.517 0.516 RESID 108 (K): N 120.390 120.390 119.139 1.251 RESID 108 (K): HA 3.720 3.720 3.912 -0.192 RESID 108 (K): CA 60.859 60.859 59.516 1.343 RESID 108 (K): CB 32.579 32.579 32.193 0.386 RESID 108 (K): H 8.918 8.918 7.870 1.048 RESID 109 (A): N 121.975 121.975 122.343 -0.368 RESID 109 (A): HA 4.169 4.169 4.168 0.001 RESID 109 (A): CA 54.668 54.668 54.638 0.030 RESID 109 (A): CB 18.198 18.198 18.424 -0.226 RESID 109 (A): H 7.911 7.911 7.819 0.092 RESID 110 (K): N 117.982 117.982 116.759 1.223 RESID 110 (K): HA 3.982 3.982 3.793 0.189 RESID 110 (K): CA 58.485 58.485 58.399 0.086 RESID 110 (K): CB 33.449 33.449 32.394 1.055 RESID 110 (K): H 7.555 7.555 8.225 -0.670 RESID 111 (W): N 116.645 116.645 116.525 0.120 RESID 111 (W): CB 30.375 30.375 31.902 -1.527 RESID 111 (W): H 8.703 8.703 8.077 0.626 RESID 112 (G): N 111.211 111.211 105.933 5.278 RESID 112 (G): CA 43.957 43.957 44.748 -0.791 RESID 112 (G): H 7.544 7.544 7.811 -0.267 RESID 113 (P): HA 3.993 3.993 4.149 -0.156 RESID 113 (P): CA 65.860 65.860 64.773 1.087 RESID 113 (P): CB 32.106 32.106 32.161 -0.055 RESID 114 (E): N 118.172 118.172 120.151 -1.979 RESID 114 (E): HA 3.966 3.966 3.900 0.066 RESID 114 (E): CA 59.912 59.912 59.997 -0.085 RESID 114 (E): CB 28.713 28.713 28.553 0.160 RESID 114 (E): H 8.477 8.477 8.628 -0.151 RESID 115 (A): N 123.454 123.454 122.897 0.557 RESID 115 (A): HA 3.939 3.939 3.884 0.055 RESID 115 (A): CA 54.530 54.530 54.648 -0.118 RESID 115 (A): CB 17.863 17.863 17.846 0.017 RESID 115 (A): H 8.144 8.144 7.999 0.145 RESID 116 (V): N 117.016 117.016 117.225 -0.209 RESID 116 (V): HA 1.934 1.934 3.008 -1.074 RESID 116 (V): CA 65.156 65.156 66.177 -1.022 RESID 116 (V): CB 31.321 31.321 31.105 0.216 RESID 116 (V): H 7.146 7.146 7.682 -0.536 RESID 117 (E): N 117.013 117.013 118.523 -1.510 RESID 117 (E): HA 4.378 4.378 4.330 0.048 RESID 117 (E): CA 58.845 58.845 59.190 -0.345 RESID 117 (E): CB 28.705 28.705 29.620 -0.915 RESID 117 (E): H 7.965 7.965 8.371 -0.406 RESID 118 (S): N 116.277 116.277 116.026 0.251 RESID 118 (S): HA 4.548 4.548 4.338 0.210 RESID 118 (S): CA 60.573 60.573 61.318 -0.745 RESID 118 (S): CB 63.655 63.655 62.986 0.669 RESID 118 (S): H 7.557 7.557 7.745 -0.188 RESID 119 (W): N 124.608 124.608 118.751 5.857 RESID 119 (W): HA 5.052 5.052 4.670 0.382 RESID 119 (W): CA 54.686 54.686 55.579 -0.893 RESID 119 (W): CB 28.932 28.932 28.247 0.685 RESID 119 (W): H 7.911 7.911 7.744 0.167 RESID 120 (A): N 122.504 122.504 122.206 0.298 RESID 120 (A): HA 4.818 4.818 4.801 0.017 RESID 120 (A): CA 51.596 51.596 51.915 -0.319 RESID 120 (A): CB 20.081 20.081 19.949 0.132 RESID 120 (A): H 7.337 7.337 7.454 -0.117 RESID 121 (T): N 117.229 117.229 113.791 3.438 RESID 121 (T): HA 4.390 4.390 4.547 -0.157 RESID 121 (T): CA 61.602 61.602 61.471 0.131 RESID 121 (T): CB 71.370 71.370 71.953 -0.583 RESID 121 (T): H 8.772 8.772 8.458 0.314 RESID 122 (L): N 126.611 126.611 126.964 -0.353 RESID 122 (L): HA 4.568 4.568 4.910 -0.342 RESID 122 (L): CA 55.013 55.013 53.620 1.393 RESID 122 (L): CB 42.365 42.365 43.615 -1.250 RESID 122 (L): H 8.559 8.559 8.397 0.162 RESID 123 (L): N 125.983 125.983 126.554 -0.571 RESID 123 (L): HA 4.371 4.371 4.627 -0.256 RESID 123 (L): CA 54.919 54.919 53.749 1.170 RESID 123 (L): CB 42.297 42.297 43.838 -1.541 RESID 123 (L): H 8.501 8.501 9.056 -0.555 RESID 124 (G): N 109.947 109.947 110.058 -0.111 RESID 124 (G): CA 45.300 45.300 45.802 -0.502 RESID 124 (G): H 8.389 8.389 8.718 -0.329 N HA C CA CB H RESID 81 (K): 2.330 0.272 ----- -1.018 1.051 0.724 RESID 82 (V): -3.855 -0.168 ----- -0.376 0.982 0.237 RESID 83 (K): -0.048 -0.292 ----- 1.162 1.597 -0.537 RESID 84 (Q): -2.296 0.588 ----- -1.094 1.728 0.120 RESID 85 (Y): 2.763 0.033 ----- 0.759 -0.375 0.566 RESID 86 (K): 0.847 -0.190 ----- -0.449 -2.350 -0.928 RESID 87 (N): 3.276 -0.674 ----- 0.418 -0.574 -0.022 RESID 88 (P): ----- 0.094 ----- -1.194 -0.024 ----- RESID 89 (H): 4.987 -0.182 ----- -0.645 -0.974 -0.420 RESID 90 (T): -2.555 0.086 ----- -1.322 -0.703 -0.858 RESID 91 (G): 0.332 ----- ----- 0.063 ----- 0.060 RESID 92 (E): 0.337 -0.358 ----- 0.724 1.249 -0.240 RESID 93 (V): 3.432 -0.101 ----- -0.116 -0.586 -0.052 RESID 94 (I): 2.891 0.024 ----- -0.397 0.512 -0.352 RESID 95 (E): 2.508 0.284 ----- -1.254 0.091 -0.117 RESID 96 (T): -0.662 0.252 ----- -0.360 -1.313 0.062 RESID 97 (K): 2.588 -0.014 ----- 0.021 1.437 0.636 RESID 98 (G): 2.335 ----- ----- 1.096 ----- 0.982 RESID 99 (G): 0.966 ----- ----- 1.120 ----- 0.514 RESID 100 (N): 2.035 0.338 ----- -1.284 0.033 0.194 RESID 101 (H): -3.369 -0.086 ----- 1.166 -0.150 -0.999 RESID 102 (K): 2.545 0.030 ----- 0.149 0.610 0.731 RESID 103 (T): 4.677 -0.198 ----- 0.691 -0.535 0.521 RESID 104 (L): 1.460 -0.223 ----- 0.532 0.514 0.239 RESID 105 (K): -1.720 -0.105 ----- 1.794 0.236 0.237 RESID 106 (E): 2.015 0.075 ----- 0.020 -0.386 0.011 RESID 107 (W): 1.714 0.211 ----- -0.274 0.466 0.516 RESID 108 (K): 1.251 -0.192 ----- 1.343 0.386 1.048 RESID 109 (A): -0.368 0.001 ----- 0.030 -0.226 0.092 RESID 110 (K): 1.223 0.189 ----- 0.086 1.055 -0.670 RESID 111 (W): 0.120 ----- ----- ----- -1.527 0.626 RESID 112 (G): 5.278 ----- ----- -0.791 ----- -0.267 RESID 113 (P): ----- -0.156 ----- 1.087 -0.055 ----- RESID 114 (E): -1.979 0.066 ----- -0.085 0.160 -0.151 RESID 115 (A): 0.557 0.055 ----- -0.118 0.017 0.145 RESID 116 (V): -0.209 -1.074 ----- -1.022 0.216 -0.536 RESID 117 (E): -1.510 0.048 ----- -0.345 -0.915 -0.406 RESID 118 (S): 0.251 0.210 ----- -0.745 0.669 -0.188 RESID 119 (W): 5.857 0.382 ----- -0.893 0.685 0.167 RESID 120 (A): 0.298 0.017 ----- -0.319 0.132 -0.117 RESID 121 (T): 3.438 -0.157 ----- 0.131 -0.583 0.314 RESID 122 (L): -0.353 -0.342 ----- 1.393 -1.250 0.162 RESID 123 (L): -0.571 -0.256 ----- 1.170 -1.541 -0.555 RESID 124 (G): -0.111 ----- ----- -0.502 ----- -0.329 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 43 Average Difference: -1.025 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 49 Average Difference: -0.046 +/- 0.317 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: 0.828 ppm Count: 44 Average Difference: -0.000 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 40 Average Difference: -0.084 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 43 Average Difference: -0.033 +/- 0.492 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.983 0.936 RESID 80 (R): HA 4.472 4.472 4.216 0.256 RESID 80 (R): CA 55.393 55.393 55.588 -0.195 RESID 80 (R): CB 31.577 31.577 27.993 3.584 RESID 80 (R): H 8.751 8.751 8.506 0.245 RESID 81 (K): N 123.284 123.284 120.912 2.372 RESID 81 (K): HA 4.282 4.282 4.033 0.249 RESID 81 (K): CA 56.114 56.114 56.987 -0.873 RESID 81 (K): CB 33.719 33.719 32.546 1.173 RESID 81 (K): H 8.703 8.703 7.943 0.760 RESID 82 (V): N 122.078 122.078 126.314 -4.236 RESID 82 (V): HA 3.904 3.904 4.095 -0.191 RESID 82 (V): CA 62.794 62.794 63.207 -0.413 RESID 82 (V): CB 32.882 32.882 31.930 0.952 RESID 82 (V): H 8.376 8.376 8.108 0.268 RESID 83 (K): N 127.036 127.036 127.017 0.019 RESID 83 (K): HA 4.746 4.746 5.046 -0.300 RESID 83 (K): CA 55.401 55.401 54.202 1.200 RESID 83 (K): CB 35.848 35.848 34.218 1.630 RESID 83 (K): H 8.499 8.499 9.059 -0.560 RESID 84 (Q): N 123.240 123.240 125.649 -2.409 RESID 84 (Q): HA 5.372 5.372 4.789 0.583 RESID 84 (Q): CA 53.852 53.852 54.960 -1.108 RESID 84 (Q): CB 32.748 32.748 30.987 1.761 RESID 84 (Q): H 8.814 8.814 8.706 0.108 RESID 85 (Y): N 125.877 125.877 123.233 2.644 RESID 85 (Y): HA 5.025 5.025 4.972 0.053 RESID 85 (Y): CA 57.542 57.542 56.763 0.779 RESID 85 (Y): CB 42.055 42.055 42.353 -0.298 RESID 85 (Y): H 9.579 9.579 9.046 0.533 RESID 86 (K): N 123.448 123.448 122.932 0.516 RESID 86 (K): HA 5.099 5.099 5.276 -0.177 RESID 86 (K): CA 54.191 54.191 54.646 -0.455 RESID 86 (K): CB 33.946 33.946 36.225 -2.279 RESID 86 (K): H 7.733 7.733 8.562 -0.829 RESID 87 (N): N 127.092 127.092 123.925 3.167 RESID 87 (N): HA 3.187 3.187 3.926 -0.739 RESID 87 (N): CA 49.455 49.455 48.999 0.456 RESID 87 (N): CB 38.242 38.242 38.943 -0.701 RESID 87 (N): H 8.669 8.669 8.737 -0.068 RESID 88 (P): HA 3.860 3.860 3.923 -0.063 RESID 88 (P): CA 63.261 63.261 64.061 -0.800 RESID 88 (P): CB 31.097 31.097 31.146 -0.049 RESID 89 (H): N 118.187 118.187 115.623 2.564 RESID 89 (H): HA 4.237 4.237 4.410 -0.173 RESID 89 (H): CA 56.813 56.813 57.348 -0.535 RESID 89 (H): CB 29.186 29.186 30.002 -0.816 RESID 89 (H): H 7.542 7.542 8.022 -0.480 RESID 90 (T): N 105.622 105.622 108.012 -2.390 RESID 90 (T): HA 4.459 4.459 4.398 0.061 RESID 90 (T): CA 60.832 60.832 61.942 -1.110 RESID 90 (T): CB 70.893 70.893 70.892 0.001 RESID 90 (T): H 6.585 6.585 7.423 -0.838 RESID 91 (G): N 112.393 112.393 111.431 0.962 RESID 91 (G): CA 45.465 45.465 45.442 0.023 RESID 91 (G): H 8.089 8.089 8.003 0.086 RESID 92 (E): N 121.128 121.128 120.452 0.676 RESID 92 (E): HA 4.208 4.208 4.451 -0.243 RESID 92 (E): CA 57.273 57.273 56.679 0.594 RESID 92 (E): CB 32.756 32.756 31.160 1.596 RESID 92 (E): H 7.549 7.549 7.632 -0.083 RESID 93 (V): N 122.395 122.395 120.392 2.003 RESID 93 (V): HA 5.442 5.442 5.545 -0.103 RESID 93 (V): CA 60.762 60.762 60.850 -0.088 RESID 93 (V): CB 34.914 34.914 35.492 -0.577 RESID 93 (V): H 8.458 8.458 8.517 -0.059 RESID 94 (I): N 123.031 123.031 120.214 2.817 RESID 94 (I): HA 4.737 4.737 4.717 0.020 RESID 94 (I): CA 59.342 59.342 59.768 -0.426 RESID 94 (I): CB 42.292 42.292 41.763 0.529 RESID 94 (I): H 8.896 8.896 9.218 -0.322 RESID 95 (E): N 124.081 124.081 121.558 2.523 RESID 95 (E): HA 5.463 5.463 5.217 0.246 RESID 95 (E): CA 54.679 54.679 55.931 -1.252 RESID 95 (E): CB 32.274 32.274 32.168 0.106 RESID 95 (E): H 8.581 8.581 8.689 -0.108 RESID 96 (T): N 116.312 116.312 116.710 -0.398 RESID 96 (T): HA 4.931 4.931 4.690 0.241 RESID 96 (T): CA 59.617 59.617 59.961 -0.344 RESID 96 (T): CB 69.962 69.962 71.335 -1.373 RESID 96 (T): H 8.977 8.977 8.918 0.059 RESID 97 (K): N 126.298 126.298 123.179 3.119 RESID 97 (K): HA 4.780 4.780 4.794 -0.014 RESID 97 (K): CA 56.116 56.116 56.025 0.091 RESID 97 (K): CB 33.954 33.954 32.560 1.394 RESID 97 (K): H 9.100 9.100 8.494 0.606 RESID 98 (G): N 108.761 108.761 106.251 2.510 RESID 98 (G): CA 45.314 45.314 44.156 1.159 RESID 98 (G): H 8.465 8.465 7.501 0.964 RESID 99 (G): N 107.419 107.419 106.366 1.053 RESID 99 (G): CA 45.707 45.707 44.550 1.157 RESID 99 (G): H 8.690 8.690 8.167 0.523 RESID 100 (N): N 121.762 121.762 119.756 2.006 RESID 100 (N): HA 4.779 4.779 4.436 0.343 RESID 100 (N): CA 52.539 52.539 53.808 -1.269 RESID 100 (N): CB 38.242 38.242 38.186 0.056 RESID 100 (N): H 8.537 8.537 8.348 0.189 RESID 101 (H): N 121.786 121.786 125.455 -3.669 RESID 101 (H): HA 4.649 4.649 4.730 -0.081 RESID 101 (H): CA 56.587 56.587 55.627 0.960 RESID 101 (H): CB 33.122 33.122 33.404 -0.282 RESID 101 (H): H 7.234 7.234 8.111 -0.877 RESID 102 (K): N 129.777 129.777 127.086 2.691 RESID 102 (K): HA 3.843 3.843 3.805 0.038 RESID 102 (K): CA 60.522 60.522 59.848 0.674 RESID 102 (K): CB 33.003 33.003 32.173 0.830 RESID 102 (K): H 9.197 9.197 8.433 0.764 RESID 103 (T): N 118.704 118.704 114.418 4.286 RESID 103 (T): HA 3.884 3.884 4.090 -0.206 RESID 103 (T): CA 66.117 66.117 65.527 0.590 RESID 103 (T): CB 67.921 67.921 68.483 -0.562 RESID 103 (T): H 8.602 8.602 8.089 0.513 RESID 104 (L): N 123.240 123.240 121.722 1.518 RESID 104 (L): HA 3.378 3.378 3.546 -0.168 RESID 104 (L): CA 58.182 58.182 57.751 0.431 RESID 104 (L): CB 42.054 42.054 41.447 0.607 RESID 104 (L): H 7.993 7.993 7.909 0.084 RESID 105 (K): N 117.437 117.437 118.111 -0.674 RESID 105 (K): HA 3.860 3.860 3.992 -0.132 RESID 105 (K): CA 60.606 60.606 58.914 1.692 RESID 105 (K): CB 32.067 32.067 31.724 0.343 RESID 105 (K): H 8.103 8.103 7.946 0.157 RESID 106 (E): N 122.184 122.184 120.296 1.888 RESID 106 (E): HA 4.175 4.175 4.130 0.045 RESID 106 (E): CA 59.521 59.521 59.469 0.052 RESID 106 (E): CB 29.097 29.097 29.529 -0.432 RESID 106 (E): H 7.678 7.678 7.689 -0.011 RESID 107 (W): N 121.761 121.761 120.090 1.671 RESID 107 (W): HA 5.128 5.128 4.893 0.235 RESID 107 (W): CA 58.667 58.667 58.927 -0.260 RESID 107 (W): CB 29.426 29.426 28.930 0.496 RESID 107 (W): H 9.033 9.033 8.544 0.489 RESID 108 (K): N 120.390 120.390 119.113 1.277 RESID 108 (K): HA 3.720 3.720 3.912 -0.192 RESID 108 (K): CA 60.859 60.859 59.523 1.336 RESID 108 (K): CB 32.579 32.579 32.163 0.416 RESID 108 (K): H 8.918 8.918 7.861 1.057 RESID 109 (A): N 121.975 121.975 122.278 -0.303 RESID 109 (A): HA 4.169 4.169 4.150 0.019 RESID 109 (A): CA 54.668 54.668 54.671 -0.003 RESID 109 (A): CB 18.198 18.198 18.398 -0.200 RESID 109 (A): H 7.911 7.911 7.666 0.245 RESID 110 (K): N 117.982 117.982 116.579 1.403 RESID 110 (K): HA 3.982 3.982 3.789 0.193 RESID 110 (K): CA 58.485 58.485 58.333 0.152 RESID 110 (K): CB 33.449 33.449 32.413 1.036 RESID 110 (K): H 7.555 7.555 8.155 -0.600 RESID 111 (W): N 116.645 116.645 116.599 0.046 RESID 111 (W): CB 30.375 30.375 31.944 -1.569 RESID 111 (W): H 8.703 8.703 8.147 0.556 RESID 112 (G): N 111.211 111.211 105.852 5.359 RESID 112 (G): CA 43.957 43.957 44.779 -0.822 RESID 112 (G): H 7.544 7.544 7.798 -0.254 RESID 113 (P): HA 3.993 3.993 4.166 -0.173 RESID 113 (P): CA 65.860 65.860 64.747 1.113 RESID 113 (P): CB 32.106 32.106 32.171 -0.065 RESID 114 (E): N 118.172 118.172 119.841 -1.669 RESID 114 (E): HA 3.966 3.966 3.888 0.078 RESID 114 (E): CA 59.912 59.912 59.919 -0.007 RESID 114 (E): CB 28.713 28.713 28.551 0.162 RESID 114 (E): H 8.477 8.477 8.607 -0.130 RESID 115 (A): N 123.454 123.454 122.528 0.926 RESID 115 (A): HA 3.939 3.939 3.898 0.041 RESID 115 (A): CA 54.530 54.530 54.588 -0.058 RESID 115 (A): CB 17.863 17.863 17.962 -0.099 RESID 115 (A): H 8.144 8.144 7.951 0.193 RESID 116 (V): N 117.016 117.016 117.726 -0.710 RESID 116 (V): HA 1.934 1.934 2.989 -1.055 RESID 116 (V): CA 65.156 65.156 66.769 -1.613 RESID 116 (V): CB 31.321 31.321 31.482 -0.161 RESID 116 (V): H 7.146 7.146 7.733 -0.587 RESID 117 (E): N 117.013 117.013 117.830 -0.817 RESID 117 (E): HA 4.378 4.378 4.366 0.012 RESID 117 (E): CA 58.845 58.845 59.229 -0.384 RESID 117 (E): CB 28.705 28.705 29.571 -0.866 RESID 117 (E): H 7.965 7.965 8.103 -0.138 RESID 118 (S): N 116.277 116.277 116.363 -0.086 RESID 118 (S): HA 4.548 4.548 4.303 0.245 RESID 118 (S): CA 60.573 60.573 61.286 -0.713 RESID 118 (S): CB 63.655 63.655 62.920 0.734 RESID 118 (S): H 7.557 7.557 7.830 -0.273 RESID 119 (W): N 124.608 124.608 118.745 5.863 RESID 119 (W): HA 5.052 5.052 4.686 0.366 RESID 119 (W): CA 54.686 54.686 55.416 -0.730 RESID 119 (W): CB 28.932 28.932 28.191 0.741 RESID 119 (W): H 7.911 7.911 7.766 0.145 RESID 120 (A): N 122.504 122.504 122.381 0.123 RESID 120 (A): HA 4.818 4.818 4.910 -0.092 RESID 120 (A): CA 51.596 51.596 51.895 -0.299 RESID 120 (A): CB 20.081 20.081 19.872 0.209 RESID 120 (A): H 7.337 7.337 7.514 -0.177 RESID 121 (T): N 117.229 117.229 113.984 3.245 RESID 121 (T): HA 4.390 4.390 4.500 -0.110 RESID 121 (T): CA 61.602 61.602 61.893 -0.291 RESID 121 (T): CB 71.370 71.370 71.249 0.121 RESID 121 (T): H 8.772 8.772 8.606 0.166 RESID 122 (L): N 126.611 126.611 127.144 -0.533 RESID 122 (L): HA 4.568 4.568 4.926 -0.358 RESID 122 (L): CA 55.013 55.013 53.655 1.358 RESID 122 (L): CB 42.365 42.365 43.550 -1.185 RESID 122 (L): H 8.559 8.559 8.417 0.142 RESID 123 (L): N 125.983 125.983 126.596 -0.613 RESID 123 (L): HA 4.371 4.371 4.705 -0.334 RESID 123 (L): CA 54.919 54.919 53.764 1.155 RESID 123 (L): CB 42.297 42.297 43.970 -1.673 RESID 123 (L): H 8.501 8.501 9.082 -0.581 RESID 124 (G): N 109.947 109.947 110.322 -0.375 RESID 124 (G): CA 45.300 45.300 46.294 -0.994 RESID 124 (G): H 8.389 8.389 8.796 -0.407 N HA C CA CB H RESID 81 (K): 2.372 0.249 ----- -0.873 1.173 0.760 RESID 82 (V): -4.236 -0.191 ----- -0.413 0.952 0.268 RESID 83 (K): 0.019 -0.300 ----- 1.200 1.630 -0.560 RESID 84 (Q): -2.409 0.583 ----- -1.108 1.761 0.108 RESID 85 (Y): 2.644 0.053 ----- 0.779 -0.298 0.533 RESID 86 (K): 0.516 -0.177 ----- -0.455 -2.279 -0.829 RESID 87 (N): 3.167 -0.739 ----- 0.456 -0.701 -0.068 RESID 88 (P): ----- -0.063 ----- -0.800 -0.049 ----- RESID 89 (H): 2.564 -0.173 ----- -0.535 -0.816 -0.480 RESID 90 (T): -2.390 0.061 ----- -1.110 0.001 -0.838 RESID 91 (G): 0.962 ----- ----- 0.023 ----- 0.086 RESID 92 (E): 0.676 -0.243 ----- 0.594 1.596 -0.083 RESID 93 (V): 2.003 -0.103 ----- -0.088 -0.577 -0.059 RESID 94 (I): 2.817 0.020 ----- -0.426 0.529 -0.322 RESID 95 (E): 2.523 0.246 ----- -1.252 0.106 -0.108 RESID 96 (T): -0.398 0.241 ----- -0.344 -1.373 0.059 RESID 97 (K): 3.119 -0.014 ----- 0.091 1.394 0.606 RESID 98 (G): 2.510 ----- ----- 1.159 ----- 0.964 RESID 99 (G): 1.053 ----- ----- 1.157 ----- 0.523 RESID 100 (N): 2.006 0.343 ----- -1.269 0.056 0.189 RESID 101 (H): -3.669 -0.081 ----- 0.960 -0.282 -0.877 RESID 102 (K): 2.691 0.038 ----- 0.674 0.830 0.764 RESID 103 (T): 4.286 -0.206 ----- 0.590 -0.562 0.513 RESID 104 (L): 1.518 -0.168 ----- 0.431 0.607 0.084 RESID 105 (K): -0.674 -0.132 ----- 1.692 0.343 0.157 RESID 106 (E): 1.888 0.045 ----- 0.052 -0.432 -0.011 RESID 107 (W): 1.671 0.235 ----- -0.260 0.496 0.489 RESID 108 (K): 1.277 -0.192 ----- 1.336 0.416 1.057 RESID 109 (A): -0.303 0.019 ----- -0.003 -0.200 0.245 RESID 110 (K): 1.403 0.193 ----- 0.152 1.036 -0.600 RESID 111 (W): 0.046 ----- ----- ----- -1.569 0.556 RESID 112 (G): 5.359 ----- ----- -0.822 ----- -0.254 RESID 113 (P): ----- -0.173 ----- 1.113 -0.065 ----- RESID 114 (E): -1.669 0.078 ----- -0.007 0.162 -0.130 RESID 115 (A): 0.926 0.041 ----- -0.058 -0.099 0.193 RESID 116 (V): -0.710 -1.055 ----- -1.613 -0.161 -0.587 RESID 117 (E): -0.817 0.012 ----- -0.384 -0.866 -0.138 RESID 118 (S): -0.086 0.245 ----- -0.713 0.734 -0.273 RESID 119 (W): 5.863 0.366 ----- -0.730 0.741 0.145 RESID 120 (A): 0.123 -0.092 ----- -0.299 0.209 -0.177 RESID 121 (T): 3.245 -0.110 ----- -0.291 0.121 0.166 RESID 122 (L): -0.533 -0.358 ----- 1.358 -1.185 0.142 RESID 123 (L): -0.613 -0.334 ----- 1.155 -1.673 -0.581 RESID 124 (G): -0.375 ----- ----- -0.994 ----- -0.407 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 43 Average Difference: -0.960 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 49 Average Difference: -0.040 +/- 0.319 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: 0.826 ppm Count: 44 Average Difference: 0.002 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 40 Average Difference: -0.132 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 43 Average Difference: -0.034 +/- 0.476 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.387 1.532 RESID 80 (R): HA 4.472 4.472 4.287 0.185 RESID 80 (R): CA 55.393 55.393 55.474 -0.081 RESID 80 (R): CB 31.577 31.577 28.106 3.471 RESID 80 (R): H 8.751 8.751 8.488 0.263 RESID 81 (K): N 123.284 123.284 121.024 2.260 RESID 81 (K): HA 4.282 4.282 4.042 0.240 RESID 81 (K): CA 56.114 56.114 57.241 -1.127 RESID 81 (K): CB 33.719 33.719 32.749 0.970 RESID 81 (K): H 8.703 8.703 8.085 0.618 RESID 82 (V): N 122.078 122.078 125.816 -3.738 RESID 82 (V): HA 3.904 3.904 4.096 -0.192 RESID 82 (V): CA 62.794 62.794 62.844 -0.050 RESID 82 (V): CB 32.882 32.882 31.715 1.167 RESID 82 (V): H 8.376 8.376 8.051 0.325 RESID 83 (K): N 127.036 127.036 127.041 -0.005 RESID 83 (K): HA 4.746 4.746 5.015 -0.269 RESID 83 (K): CA 55.401 55.401 54.347 1.054 RESID 83 (K): CB 35.848 35.848 34.334 1.514 RESID 83 (K): H 8.499 8.499 9.024 -0.525 RESID 84 (Q): N 123.240 123.240 125.610 -2.370 RESID 84 (Q): HA 5.372 5.372 4.778 0.594 RESID 84 (Q): CA 53.852 53.852 54.893 -1.041 RESID 84 (Q): CB 32.748 32.748 30.994 1.754 RESID 84 (Q): H 8.814 8.814 8.676 0.138 RESID 85 (Y): N 125.877 125.877 123.136 2.741 RESID 85 (Y): HA 5.025 5.025 4.968 0.057 RESID 85 (Y): CA 57.542 57.542 56.717 0.825 RESID 85 (Y): CB 42.055 42.055 42.332 -0.277 RESID 85 (Y): H 9.579 9.579 9.007 0.572 RESID 86 (K): N 123.448 123.448 123.504 -0.056 RESID 86 (K): HA 5.099 5.099 5.195 -0.096 RESID 86 (K): CA 54.191 54.191 54.744 -0.553 RESID 86 (K): CB 33.946 33.946 35.849 -1.903 RESID 86 (K): H 7.733 7.733 8.463 -0.730 RESID 87 (N): N 127.092 127.092 124.885 2.207 RESID 87 (N): HA 3.187 3.187 3.758 -0.571 RESID 87 (N): CA 49.455 49.455 49.168 0.287 RESID 87 (N): CB 38.242 38.242 38.804 -0.562 RESID 87 (N): H 8.669 8.669 8.773 -0.104 RESID 88 (P): HA 3.860 3.860 3.920 -0.060 RESID 88 (P): CA 63.261 63.261 64.082 -0.821 RESID 88 (P): CB 31.097 31.097 31.154 -0.057 RESID 89 (H): N 118.187 118.187 115.329 2.858 RESID 89 (H): HA 4.237 4.237 4.472 -0.235 RESID 89 (H): CA 56.813 56.813 57.197 -0.384 RESID 89 (H): CB 29.186 29.186 30.142 -0.956 RESID 89 (H): H 7.542 7.542 7.987 -0.445 RESID 90 (T): N 105.622 105.622 107.387 -1.765 RESID 90 (T): HA 4.459 4.459 4.442 0.017 RESID 90 (T): CA 60.832 60.832 61.934 -1.102 RESID 90 (T): CB 70.893 70.893 71.371 -0.478 RESID 90 (T): H 6.585 6.585 7.411 -0.826 RESID 91 (G): N 112.393 112.393 111.442 0.951 RESID 91 (G): CA 45.465 45.465 45.406 0.059 RESID 91 (G): H 8.089 8.089 8.052 0.037 RESID 92 (E): N 121.128 121.128 120.847 0.281 RESID 92 (E): HA 4.208 4.208 4.551 -0.343 RESID 92 (E): CA 57.273 57.273 56.614 0.659 RESID 92 (E): CB 32.756 32.756 31.452 1.304 RESID 92 (E): H 7.549 7.549 7.790 -0.241 RESID 93 (V): N 122.395 122.395 119.128 3.267 RESID 93 (V): HA 5.442 5.442 5.556 -0.114 RESID 93 (V): CA 60.762 60.762 60.862 -0.100 RESID 93 (V): CB 34.914 34.914 35.487 -0.573 RESID 93 (V): H 8.458 8.458 8.511 -0.053 RESID 94 (I): N 123.031 123.031 120.266 2.765 RESID 94 (I): HA 4.737 4.737 4.711 0.026 RESID 94 (I): CA 59.342 59.342 59.680 -0.338 RESID 94 (I): CB 42.292 42.292 41.766 0.526 RESID 94 (I): H 8.896 8.896 9.204 -0.308 RESID 95 (E): N 124.081 124.081 121.529 2.552 RESID 95 (E): HA 5.463 5.463 5.182 0.281 RESID 95 (E): CA 54.679 54.679 55.896 -1.217 RESID 95 (E): CB 32.274 32.274 32.206 0.068 RESID 95 (E): H 8.581 8.581 8.682 -0.101 RESID 96 (T): N 116.312 116.312 116.671 -0.359 RESID 96 (T): HA 4.931 4.931 4.679 0.252 RESID 96 (T): CA 59.617 59.617 59.960 -0.343 RESID 96 (T): CB 69.962 69.962 71.357 -1.395 RESID 96 (T): H 8.977 8.977 8.889 0.088 RESID 97 (K): N 126.298 126.298 123.165 3.133 RESID 97 (K): HA 4.780 4.780 4.791 -0.011 RESID 97 (K): CA 56.116 56.116 55.984 0.132 RESID 97 (K): CB 33.954 33.954 32.484 1.470 RESID 97 (K): H 9.100 9.100 8.453 0.647 RESID 98 (G): N 108.761 108.761 106.637 2.124 RESID 98 (G): CA 45.314 45.314 44.194 1.120 RESID 98 (G): H 8.465 8.465 7.487 0.978 RESID 99 (G): N 107.419 107.419 106.532 0.887 RESID 99 (G): CA 45.707 45.707 44.543 1.164 RESID 99 (G): H 8.690 8.690 8.155 0.535 RESID 100 (N): N 121.762 121.762 119.645 2.117 RESID 100 (N): HA 4.779 4.779 4.439 0.340 RESID 100 (N): CA 52.539 52.539 53.823 -1.284 RESID 100 (N): CB 38.242 38.242 38.235 0.007 RESID 100 (N): H 8.537 8.537 8.348 0.189 RESID 101 (H): N 121.786 121.786 125.341 -3.555 RESID 101 (H): HA 4.649 4.649 4.725 -0.076 RESID 101 (H): CA 56.587 56.587 55.376 1.212 RESID 101 (H): CB 33.122 33.122 33.173 -0.051 RESID 101 (H): H 7.234 7.234 8.182 -0.948 RESID 102 (K): N 129.777 129.777 127.467 2.310 RESID 102 (K): HA 3.843 3.843 3.781 0.062 RESID 102 (K): CA 60.522 60.522 60.499 0.023 RESID 102 (K): CB 33.003 33.003 32.370 0.633 RESID 102 (K): H 9.197 9.197 8.490 0.707 RESID 103 (T): N 118.704 118.704 113.204 5.500 RESID 103 (T): HA 3.884 3.884 4.119 -0.235 RESID 103 (T): CA 66.117 66.117 66.031 0.086 RESID 103 (T): CB 67.921 67.921 68.115 -0.194 RESID 103 (T): H 8.602 8.602 8.110 0.492 RESID 104 (L): N 123.240 123.240 121.208 2.032 RESID 104 (L): HA 3.378 3.378 3.619 -0.241 RESID 104 (L): CA 58.182 58.182 57.660 0.522 RESID 104 (L): CB 42.054 42.054 41.520 0.534 RESID 104 (L): H 7.993 7.993 7.924 0.069 RESID 105 (K): N 117.437 117.437 118.242 -0.805 RESID 105 (K): HA 3.860 3.860 3.992 -0.132 RESID 105 (K): CA 60.606 60.606 58.956 1.650 RESID 105 (K): CB 32.067 32.067 31.717 0.350 RESID 105 (K): H 8.103 8.103 7.932 0.171 RESID 106 (E): N 122.184 122.184 120.265 1.919 RESID 106 (E): HA 4.175 4.175 4.139 0.036 RESID 106 (E): CA 59.521 59.521 59.486 0.035 RESID 106 (E): CB 29.097 29.097 29.547 -0.450 RESID 106 (E): H 7.678 7.678 7.710 -0.032 RESID 107 (W): N 121.761 121.761 120.112 1.649 RESID 107 (W): HA 5.128 5.128 4.920 0.208 RESID 107 (W): CA 58.667 58.667 58.996 -0.329 RESID 107 (W): CB 29.426 29.426 28.967 0.459 RESID 107 (W): H 9.033 9.033 8.552 0.481 RESID 108 (K): N 120.390 120.390 119.090 1.300 RESID 108 (K): HA 3.720 3.720 3.912 -0.192 RESID 108 (K): CA 60.859 60.859 59.520 1.339 RESID 108 (K): CB 32.579 32.579 32.175 0.404 RESID 108 (K): H 8.918 8.918 7.877 1.041 RESID 109 (A): N 121.975 121.975 122.349 -0.374 RESID 109 (A): HA 4.169 4.169 4.159 0.010 RESID 109 (A): CA 54.668 54.668 54.669 -0.001 RESID 109 (A): CB 18.198 18.198 18.409 -0.211 RESID 109 (A): H 7.911 7.911 7.655 0.256 RESID 110 (K): N 117.982 117.982 116.614 1.368 RESID 110 (K): HA 3.982 3.982 3.797 0.185 RESID 110 (K): CA 58.485 58.485 58.372 0.113 RESID 110 (K): CB 33.449 33.449 32.423 1.026 RESID 110 (K): H 7.555 7.555 8.229 -0.674 RESID 111 (W): N 116.645 116.645 116.561 0.084 RESID 111 (W): CB 30.375 30.375 31.957 -1.582 RESID 111 (W): H 8.703 8.703 8.087 0.616 RESID 112 (G): N 111.211 111.211 105.836 5.375 RESID 112 (G): CA 43.957 43.957 44.774 -0.817 RESID 112 (G): H 7.544 7.544 7.804 -0.260 RESID 113 (P): HA 3.993 3.993 4.151 -0.158 RESID 113 (P): CA 65.860 65.860 64.738 1.122 RESID 113 (P): CB 32.106 32.106 32.159 -0.053 RESID 114 (E): N 118.172 118.172 119.812 -1.640 RESID 114 (E): HA 3.966 3.966 3.879 0.087 RESID 114 (E): CA 59.912 59.912 59.918 -0.006 RESID 114 (E): CB 28.713 28.713 28.555 0.158 RESID 114 (E): H 8.477 8.477 8.608 -0.131 RESID 115 (A): N 123.454 123.454 122.907 0.547 RESID 115 (A): HA 3.939 3.939 3.892 0.047 RESID 115 (A): CA 54.530 54.530 54.561 -0.031 RESID 115 (A): CB 17.863 17.863 17.845 0.018 RESID 115 (A): H 8.144 8.144 7.975 0.169 RESID 116 (V): N 117.016 117.016 117.391 -0.375 RESID 116 (V): HA 1.934 1.934 2.888 -0.954 RESID 116 (V): CA 65.156 65.156 66.146 -0.990 RESID 116 (V): CB 31.321 31.321 31.566 -0.245 RESID 116 (V): H 7.146 7.146 7.695 -0.549 RESID 117 (E): N 117.013 117.013 117.922 -0.909 RESID 117 (E): HA 4.378 4.378 4.350 0.028 RESID 117 (E): CA 58.845 58.845 59.278 -0.433 RESID 117 (E): CB 28.705 28.705 29.605 -0.900 RESID 117 (E): H 7.965 7.965 8.077 -0.112 RESID 118 (S): N 116.277 116.277 116.301 -0.024 RESID 118 (S): HA 4.548 4.548 4.300 0.248 RESID 118 (S): CA 60.573 60.573 61.273 -0.700 RESID 118 (S): CB 63.655 63.655 62.895 0.760 RESID 118 (S): H 7.557 7.557 7.812 -0.255 RESID 119 (W): N 124.608 124.608 118.848 5.760 RESID 119 (W): HA 5.052 5.052 4.670 0.382 RESID 119 (W): CA 54.686 54.686 55.462 -0.776 RESID 119 (W): CB 28.932 28.932 28.217 0.715 RESID 119 (W): H 7.911 7.911 7.761 0.150 RESID 120 (A): N 122.504 122.504 122.271 0.233 RESID 120 (A): HA 4.818 4.818 4.988 -0.170 RESID 120 (A): CA 51.596 51.596 51.910 -0.314 RESID 120 (A): CB 20.081 20.081 19.919 0.162 RESID 120 (A): H 7.337 7.337 7.572 -0.235 RESID 121 (T): N 117.229 117.229 113.565 3.664 RESID 121 (T): HA 4.390 4.390 4.472 -0.082 RESID 121 (T): CA 61.602 61.602 61.934 -0.332 RESID 121 (T): CB 71.370 71.370 71.058 0.312 RESID 121 (T): H 8.772 8.772 8.462 0.310 RESID 122 (L): N 126.611 126.611 127.447 -0.836 RESID 122 (L): HA 4.568 4.568 4.845 -0.277 RESID 122 (L): CA 55.013 55.013 54.116 0.897 RESID 122 (L): CB 42.365 42.365 43.291 -0.925 RESID 122 (L): H 8.559 8.559 8.440 0.119 RESID 123 (L): N 125.983 125.983 128.193 -2.210 RESID 123 (L): HA 4.371 4.371 4.580 -0.209 RESID 123 (L): CA 54.919 54.919 54.034 0.885 RESID 123 (L): CB 42.297 42.297 43.518 -1.221 RESID 123 (L): H 8.501 8.501 9.040 -0.539 RESID 124 (G): N 109.947 109.947 110.383 -0.436 RESID 124 (G): CA 45.300 45.300 45.546 -0.246 RESID 124 (G): H 8.389 8.389 8.712 -0.323 N HA C CA CB H RESID 81 (K): 2.260 0.240 ----- -1.127 0.970 0.618 RESID 82 (V): -3.738 -0.192 ----- -0.050 1.167 0.325 RESID 83 (K): -0.005 -0.269 ----- 1.054 1.514 -0.525 RESID 84 (Q): -2.370 0.594 ----- -1.041 1.754 0.138 RESID 85 (Y): 2.741 0.057 ----- 0.825 -0.277 0.572 RESID 86 (K): -0.056 -0.096 ----- -0.553 -1.903 -0.730 RESID 87 (N): 2.207 -0.571 ----- 0.287 -0.562 -0.104 RESID 88 (P): ----- -0.060 ----- -0.821 -0.057 ----- RESID 89 (H): 2.858 -0.235 ----- -0.384 -0.956 -0.445 RESID 90 (T): -1.765 0.017 ----- -1.102 -0.478 -0.826 RESID 91 (G): 0.951 ----- ----- 0.059 ----- 0.037 RESID 92 (E): 0.281 -0.343 ----- 0.659 1.304 -0.241 RESID 93 (V): 3.267 -0.114 ----- -0.100 -0.573 -0.053 RESID 94 (I): 2.765 0.026 ----- -0.338 0.526 -0.308 RESID 95 (E): 2.552 0.281 ----- -1.217 0.068 -0.101 RESID 96 (T): -0.359 0.252 ----- -0.343 -1.395 0.088 RESID 97 (K): 3.133 -0.011 ----- 0.132 1.470 0.647 RESID 98 (G): 2.124 ----- ----- 1.120 ----- 0.978 RESID 99 (G): 0.887 ----- ----- 1.164 ----- 0.535 RESID 100 (N): 2.117 0.340 ----- -1.284 0.007 0.189 RESID 101 (H): -3.555 -0.076 ----- 1.212 -0.051 -0.948 RESID 102 (K): 2.310 0.062 ----- 0.023 0.633 0.707 RESID 103 (T): 5.500 -0.235 ----- 0.086 -0.194 0.492 RESID 104 (L): 2.032 -0.241 ----- 0.522 0.534 0.069 RESID 105 (K): -0.805 -0.132 ----- 1.650 0.350 0.171 RESID 106 (E): 1.919 0.036 ----- 0.035 -0.450 -0.032 RESID 107 (W): 1.649 0.208 ----- -0.329 0.459 0.481 RESID 108 (K): 1.300 -0.192 ----- 1.339 0.404 1.041 RESID 109 (A): -0.374 0.010 ----- -0.001 -0.211 0.256 RESID 110 (K): 1.368 0.185 ----- 0.113 1.026 -0.674 RESID 111 (W): 0.084 ----- ----- ----- -1.582 0.616 RESID 112 (G): 5.375 ----- ----- -0.817 ----- -0.260 RESID 113 (P): ----- -0.158 ----- 1.122 -0.053 ----- RESID 114 (E): -1.640 0.087 ----- -0.006 0.158 -0.131 RESID 115 (A): 0.547 0.047 ----- -0.031 0.018 0.169 RESID 116 (V): -0.375 -0.954 ----- -0.990 -0.245 -0.549 RESID 117 (E): -0.909 0.028 ----- -0.433 -0.900 -0.112 RESID 118 (S): -0.024 0.248 ----- -0.700 0.760 -0.255 RESID 119 (W): 5.760 0.382 ----- -0.776 0.715 0.150 RESID 120 (A): 0.233 -0.170 ----- -0.314 0.162 -0.235 RESID 121 (T): 3.664 -0.082 ----- -0.332 0.312 0.310 RESID 122 (L): -0.836 -0.277 ----- 0.897 -0.925 0.119 RESID 123 (L): -2.210 -0.209 ----- 0.885 -1.221 -0.539 RESID 124 (G): -0.436 ----- ----- -0.246 ----- -0.323 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 43 Average Difference: -0.976 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 49 Average Difference: -0.041 +/- 0.301 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: 0.760 ppm Count: 44 Average Difference: 0.005 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 40 Average Difference: -0.144 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 43 Average Difference: -0.037 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.924 0.995 RESID 80 (R): HA 4.472 4.472 4.264 0.208 RESID 80 (R): CA 55.393 55.393 55.422 -0.029 RESID 80 (R): CB 31.577 31.577 28.289 3.288 RESID 80 (R): H 8.751 8.751 8.654 0.097 RESID 81 (K): N 123.284 123.284 120.664 2.620 RESID 81 (K): HA 4.282 4.282 4.103 0.179 RESID 81 (K): CA 56.114 56.114 57.132 -1.018 RESID 81 (K): CB 33.719 33.719 32.788 0.931 RESID 81 (K): H 8.703 8.703 8.037 0.666 RESID 82 (V): N 122.078 122.078 125.992 -3.914 RESID 82 (V): HA 3.904 3.904 3.937 -0.033 RESID 82 (V): CA 62.794 62.794 63.294 -0.500 RESID 82 (V): CB 32.882 32.882 32.225 0.657 RESID 82 (V): H 8.376 8.376 8.102 0.274 RESID 83 (K): N 127.036 127.036 127.113 -0.077 RESID 83 (K): HA 4.746 4.746 5.026 -0.280 RESID 83 (K): CA 55.401 55.401 54.253 1.148 RESID 83 (K): CB 35.848 35.848 34.137 1.711 RESID 83 (K): H 8.499 8.499 8.939 -0.440 RESID 84 (Q): N 123.240 123.240 125.806 -2.566 RESID 84 (Q): HA 5.372 5.372 4.723 0.649 RESID 84 (Q): CA 53.852 53.852 55.040 -1.188 RESID 84 (Q): CB 32.748 32.748 30.820 1.928 RESID 84 (Q): H 8.814 8.814 8.677 0.137 RESID 85 (Y): N 125.877 125.877 123.162 2.715 RESID 85 (Y): HA 5.025 5.025 4.983 0.042 RESID 85 (Y): CA 57.542 57.542 56.715 0.827 RESID 85 (Y): CB 42.055 42.055 42.358 -0.303 RESID 85 (Y): H 9.579 9.579 8.980 0.599 RESID 86 (K): N 123.448 123.448 122.283 1.165 RESID 86 (K): HA 5.099 5.099 5.303 -0.204 RESID 86 (K): CA 54.191 54.191 54.548 -0.357 RESID 86 (K): CB 33.946 33.946 36.449 -2.503 RESID 86 (K): H 7.733 7.733 8.559 -0.826 RESID 87 (N): N 127.092 127.092 123.315 3.777 RESID 87 (N): HA 3.187 3.187 3.989 -0.802 RESID 87 (N): CA 49.455 49.455 49.084 0.371 RESID 87 (N): CB 38.242 38.242 38.925 -0.683 RESID 87 (N): H 8.669 8.669 8.683 -0.014 RESID 88 (P): HA 3.860 3.860 3.770 0.090 RESID 88 (P): CA 63.261 63.261 64.426 -1.165 RESID 88 (P): CB 31.097 31.097 31.101 -0.004 RESID 89 (H): N 118.187 118.187 112.887 5.300 RESID 89 (H): HA 4.237 4.237 4.472 -0.235 RESID 89 (H): CA 56.813 56.813 57.357 -0.544 RESID 89 (H): CB 29.186 29.186 30.176 -0.990 RESID 89 (H): H 7.542 7.542 8.032 -0.490 RESID 90 (T): N 105.622 105.622 107.443 -1.821 RESID 90 (T): HA 4.459 4.459 4.480 -0.021 RESID 90 (T): CA 60.832 60.832 61.863 -1.031 RESID 90 (T): CB 70.893 70.893 71.255 -0.362 RESID 90 (T): H 6.585 6.585 7.440 -0.855 RESID 91 (G): N 112.393 112.393 111.768 0.625 RESID 91 (G): CA 45.465 45.465 45.533 -0.068 RESID 91 (G): H 8.089 8.089 7.985 0.104 RESID 92 (E): N 121.128 121.128 120.318 0.810 RESID 92 (E): HA 4.208 4.208 4.467 -0.259 RESID 92 (E): CA 57.273 57.273 56.401 0.872 RESID 92 (E): CB 32.756 32.756 31.240 1.516 RESID 92 (E): H 7.549 7.549 7.624 -0.075 RESID 93 (V): N 122.395 122.395 119.978 2.417 RESID 93 (V): HA 5.442 5.442 5.530 -0.088 RESID 93 (V): CA 60.762 60.762 60.941 -0.179 RESID 93 (V): CB 34.914 34.914 35.680 -0.766 RESID 93 (V): H 8.458 8.458 8.559 -0.101 RESID 94 (I): N 123.031 123.031 120.353 2.678 RESID 94 (I): HA 4.737 4.737 4.694 0.043 RESID 94 (I): CA 59.342 59.342 59.656 -0.314 RESID 94 (I): CB 42.292 42.292 41.613 0.679 RESID 94 (I): H 8.896 8.896 9.235 -0.339 RESID 95 (E): N 124.081 124.081 121.296 2.785 RESID 95 (E): HA 5.463 5.463 5.172 0.291 RESID 95 (E): CA 54.679 54.679 55.891 -1.212 RESID 95 (E): CB 32.274 32.274 32.272 0.002 RESID 95 (E): H 8.581 8.581 8.672 -0.091 RESID 96 (T): N 116.312 116.312 116.686 -0.374 RESID 96 (T): HA 4.931 4.931 4.644 0.287 RESID 96 (T): CA 59.617 59.617 59.916 -0.299 RESID 96 (T): CB 69.962 69.962 70.965 -1.003 RESID 96 (T): H 8.977 8.977 8.714 0.263 RESID 97 (K): N 126.298 126.298 124.490 1.808 RESID 97 (K): HA 4.780 4.780 4.694 0.086 RESID 97 (K): CA 56.116 56.116 55.934 0.182 RESID 97 (K): CB 33.954 33.954 32.420 1.534 RESID 97 (K): H 9.100 9.100 8.436 0.664 RESID 98 (G): N 108.761 108.761 106.334 2.427 RESID 98 (G): CA 45.314 45.314 44.186 1.128 RESID 98 (G): H 8.465 8.465 7.467 0.998 RESID 99 (G): N 107.419 107.419 106.242 1.177 RESID 99 (G): CA 45.707 45.707 44.598 1.109 RESID 99 (G): H 8.690 8.690 8.186 0.504 RESID 100 (N): N 121.762 121.762 119.688 2.074 RESID 100 (N): HA 4.779 4.779 4.438 0.341 RESID 100 (N): CA 52.539 52.539 53.844 -1.305 RESID 100 (N): CB 38.242 38.242 38.247 -0.005 RESID 100 (N): H 8.537 8.537 8.344 0.193 RESID 101 (H): N 121.786 121.786 125.609 -3.823 RESID 101 (H): HA 4.649 4.649 4.684 -0.035 RESID 101 (H): CA 56.587 56.587 55.327 1.260 RESID 101 (H): CB 33.122 33.122 33.219 -0.097 RESID 101 (H): H 7.234 7.234 8.261 -1.027 RESID 102 (K): N 129.777 129.777 126.510 3.267 RESID 102 (K): HA 3.843 3.843 3.856 -0.013 RESID 102 (K): CA 60.522 60.522 59.705 0.817 RESID 102 (K): CB 33.003 33.003 32.225 0.778 RESID 102 (K): H 9.197 9.197 8.414 0.783 RESID 103 (T): N 118.704 118.704 113.650 5.054 RESID 103 (T): HA 3.884 3.884 3.992 -0.108 RESID 103 (T): CA 66.117 66.117 66.076 0.041 RESID 103 (T): CB 67.921 67.921 68.293 -0.372 RESID 103 (T): H 8.602 8.602 8.176 0.426 RESID 104 (L): N 123.240 123.240 122.157 1.083 RESID 104 (L): HA 3.378 3.378 3.568 -0.190 RESID 104 (L): CA 58.182 58.182 57.777 0.405 RESID 104 (L): CB 42.054 42.054 41.543 0.511 RESID 104 (L): H 7.993 7.993 7.867 0.126 RESID 105 (K): N 117.437 117.437 119.161 -1.724 RESID 105 (K): HA 3.860 3.860 3.955 -0.096 RESID 105 (K): CA 60.606 60.606 58.844 1.762 RESID 105 (K): CB 32.067 32.067 31.823 0.245 RESID 105 (K): H 8.103 8.103 7.930 0.173 RESID 106 (E): N 122.184 122.184 120.058 2.126 RESID 106 (E): HA 4.175 4.175 4.086 0.089 RESID 106 (E): CA 59.521 59.521 59.486 0.035 RESID 106 (E): CB 29.097 29.097 29.458 -0.361 RESID 106 (E): H 7.678 7.678 7.615 0.063 RESID 107 (W): N 121.761 121.761 119.993 1.768 RESID 107 (W): HA 5.128 5.128 4.827 0.301 RESID 107 (W): CA 58.667 58.667 58.853 -0.186 RESID 107 (W): CB 29.426 29.426 28.924 0.502 RESID 107 (W): H 9.033 9.033 8.420 0.613 RESID 108 (K): N 120.390 120.390 119.176 1.214 RESID 108 (K): HA 3.720 3.720 3.919 -0.199 RESID 108 (K): CA 60.859 60.859 59.508 1.351 RESID 108 (K): CB 32.579 32.579 32.191 0.388 RESID 108 (K): H 8.918 8.918 7.849 1.069 RESID 109 (A): N 121.975 121.975 122.328 -0.353 RESID 109 (A): HA 4.169 4.169 4.147 0.022 RESID 109 (A): CA 54.668 54.668 54.623 0.045 RESID 109 (A): CB 18.198 18.198 18.362 -0.164 RESID 109 (A): H 7.911 7.911 7.806 0.105 RESID 110 (K): N 117.982 117.982 116.829 1.153 RESID 110 (K): HA 3.982 3.982 3.730 0.252 RESID 110 (K): CA 58.485 58.485 58.373 0.112 RESID 110 (K): CB 33.449 33.449 32.206 1.243 RESID 110 (K): H 7.555 7.555 8.148 -0.593 RESID 111 (W): N 116.645 116.645 116.344 0.301 RESID 111 (W): CB 30.375 30.375 31.804 -1.429 RESID 111 (W): H 8.703 8.703 8.011 0.692 RESID 112 (G): N 111.211 111.211 105.543 5.668 RESID 112 (G): CA 43.957 43.957 44.895 -0.938 RESID 112 (G): H 7.544 7.544 7.739 -0.195 RESID 113 (P): HA 3.993 3.993 4.182 -0.189 RESID 113 (P): CA 65.860 65.860 64.660 1.200 RESID 113 (P): CB 32.106 32.106 32.178 -0.072 RESID 114 (E): N 118.172 118.172 119.950 -1.778 RESID 114 (E): HA 3.966 3.966 3.876 0.090 RESID 114 (E): CA 59.912 59.912 59.932 -0.020 RESID 114 (E): CB 28.713 28.713 28.533 0.180 RESID 114 (E): H 8.477 8.477 8.582 -0.105 RESID 115 (A): N 123.454 123.454 122.973 0.481 RESID 115 (A): HA 3.939 3.939 3.826 0.113 RESID 115 (A): CA 54.530 54.530 54.611 -0.082 RESID 115 (A): CB 17.863 17.863 17.799 0.064 RESID 115 (A): H 8.144 8.144 8.015 0.129 RESID 116 (V): N 117.016 117.016 117.283 -0.267 RESID 116 (V): HA 1.934 1.934 3.189 -1.255 RESID 116 (V): CA 65.156 65.156 66.070 -0.914 RESID 116 (V): CB 31.321 31.321 31.070 0.251 RESID 116 (V): H 7.146 7.146 7.635 -0.489 RESID 117 (E): N 117.013 117.013 118.073 -1.060 RESID 117 (E): HA 4.378 4.378 4.362 0.016 RESID 117 (E): CA 58.845 58.845 59.129 -0.284 RESID 117 (E): CB 28.705 28.705 29.621 -0.916 RESID 117 (E): H 7.965 7.965 8.145 -0.180 RESID 118 (S): N 116.277 116.277 116.201 0.076 RESID 118 (S): HA 4.548 4.548 4.283 0.265 RESID 118 (S): CA 60.573 60.573 61.251 -0.678 RESID 118 (S): CB 63.655 63.655 62.865 0.789 RESID 118 (S): H 7.557 7.557 7.793 -0.236 RESID 119 (W): N 124.608 124.608 118.711 5.897 RESID 119 (W): HA 5.052 5.052 4.734 0.318 RESID 119 (W): CA 54.686 54.686 55.217 -0.531 RESID 119 (W): CB 28.932 28.932 28.235 0.697 RESID 119 (W): H 7.911 7.911 7.533 0.378 RESID 120 (A): N 122.504 122.504 122.703 -0.199 RESID 120 (A): HA 4.818 4.818 4.956 -0.138 RESID 120 (A): CA 51.596 51.596 51.944 -0.348 RESID 120 (A): CB 20.081 20.081 19.908 0.173 RESID 120 (A): H 7.337 7.337 7.645 -0.308 RESID 121 (T): N 117.229 117.229 113.884 3.345 RESID 121 (T): HA 4.390 4.390 4.477 -0.087 RESID 121 (T): CA 61.602 61.602 61.922 -0.320 RESID 121 (T): CB 71.370 71.370 70.953 0.417 RESID 121 (T): H 8.772 8.772 8.491 0.281 RESID 122 (L): N 126.611 126.611 128.068 -1.457 RESID 122 (L): HA 4.568 4.568 4.775 -0.207 RESID 122 (L): CA 55.013 55.013 54.370 0.643 RESID 122 (L): CB 42.365 42.365 42.903 -0.538 RESID 122 (L): H 8.559 8.559 8.446 0.113 RESID 123 (L): N 125.983 125.983 128.210 -2.227 RESID 123 (L): HA 4.371 4.371 4.684 -0.313 RESID 123 (L): CA 54.919 54.919 53.416 1.503 RESID 123 (L): CB 42.297 42.297 45.653 -3.356 RESID 123 (L): H 8.501 8.501 8.943 -0.442 RESID 124 (G): N 109.947 109.947 107.770 2.177 RESID 124 (G): CA 45.300 45.300 45.025 0.275 RESID 124 (G): H 8.389 8.389 8.355 0.034 N HA C CA CB H RESID 81 (K): 2.620 0.179 ----- -1.018 0.931 0.666 RESID 82 (V): -3.914 -0.033 ----- -0.500 0.657 0.274 RESID 83 (K): -0.077 -0.280 ----- 1.148 1.711 -0.440 RESID 84 (Q): -2.566 0.649 ----- -1.188 1.928 0.137 RESID 85 (Y): 2.715 0.042 ----- 0.827 -0.303 0.599 RESID 86 (K): 1.165 -0.204 ----- -0.357 -2.503 -0.826 RESID 87 (N): 3.777 -0.802 ----- 0.371 -0.683 -0.014 RESID 88 (P): ----- 0.090 ----- -1.165 -0.004 ----- RESID 89 (H): 5.300 -0.235 ----- -0.544 -0.990 -0.490 RESID 90 (T): -1.821 -0.021 ----- -1.031 -0.362 -0.855 RESID 91 (G): 0.625 ----- ----- -0.068 ----- 0.104 RESID 92 (E): 0.810 -0.259 ----- 0.872 1.516 -0.075 RESID 93 (V): 2.417 -0.088 ----- -0.179 -0.766 -0.101 RESID 94 (I): 2.678 0.043 ----- -0.314 0.679 -0.339 RESID 95 (E): 2.785 0.291 ----- -1.212 0.002 -0.091 RESID 96 (T): -0.374 0.287 ----- -0.299 -1.003 0.263 RESID 97 (K): 1.808 0.086 ----- 0.182 1.534 0.664 RESID 98 (G): 2.427 ----- ----- 1.128 ----- 0.998 RESID 99 (G): 1.177 ----- ----- 1.109 ----- 0.504 RESID 100 (N): 2.074 0.341 ----- -1.305 -0.005 0.193 RESID 101 (H): -3.823 -0.035 ----- 1.260 -0.097 -1.027 RESID 102 (K): 3.267 -0.013 ----- 0.817 0.778 0.783 RESID 103 (T): 5.054 -0.108 ----- 0.041 -0.372 0.426 RESID 104 (L): 1.083 -0.190 ----- 0.405 0.511 0.126 RESID 105 (K): -1.724 -0.096 ----- 1.762 0.245 0.173 RESID 106 (E): 2.126 0.089 ----- 0.035 -0.361 0.063 RESID 107 (W): 1.768 0.301 ----- -0.186 0.502 0.613 RESID 108 (K): 1.214 -0.199 ----- 1.351 0.388 1.069 RESID 109 (A): -0.353 0.022 ----- 0.045 -0.164 0.105 RESID 110 (K): 1.153 0.252 ----- 0.112 1.243 -0.593 RESID 111 (W): 0.301 ----- ----- ----- -1.429 0.692 RESID 112 (G): 5.668 ----- ----- -0.938 ----- -0.195 RESID 113 (P): ----- -0.189 ----- 1.200 -0.072 ----- RESID 114 (E): -1.778 0.090 ----- -0.020 0.180 -0.105 RESID 115 (A): 0.481 0.113 ----- -0.082 0.064 0.129 RESID 116 (V): -0.267 -1.255 ----- -0.914 0.251 -0.489 RESID 117 (E): -1.060 0.016 ----- -0.284 -0.916 -0.180 RESID 118 (S): 0.076 0.265 ----- -0.678 0.789 -0.236 RESID 119 (W): 5.897 0.318 ----- -0.531 0.697 0.378 RESID 120 (A): -0.199 -0.138 ----- -0.348 0.173 -0.308 RESID 121 (T): 3.345 -0.087 ----- -0.320 0.417 0.281 RESID 122 (L): -1.457 -0.207 ----- 0.643 -0.538 0.113 RESID 123 (L): -2.227 -0.313 ----- 1.503 -3.356 -0.442 RESID 124 (G): 2.177 ----- ----- 0.275 ----- 0.034 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 43 Average Difference: -1.054 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 49 Average Difference: -0.047 +/- 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: 0.808 ppm Count: 44 Average Difference: -0.036 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 40 Average Difference: -0.114 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 43 Average Difference: -0.062 +/- 0.481 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.558 1.361 RESID 80 (R): HA 4.472 4.472 4.211 0.261 RESID 80 (R): CA 55.393 55.393 55.707 -0.314 RESID 80 (R): CB 31.577 31.577 27.951 3.626 RESID 80 (R): H 8.751 8.751 8.504 0.247 RESID 81 (K): N 123.284 123.284 120.530 2.754 RESID 81 (K): HA 4.282 4.282 4.021 0.261 RESID 81 (K): CA 56.114 56.114 57.111 -0.997 RESID 81 (K): CB 33.719 33.719 32.620 1.099 RESID 81 (K): H 8.703 8.703 7.942 0.761 RESID 82 (V): N 122.078 122.078 125.943 -3.865 RESID 82 (V): HA 3.904 3.904 4.076 -0.172 RESID 82 (V): CA 62.794 62.794 62.994 -0.200 RESID 82 (V): CB 32.882 32.882 32.316 0.566 RESID 82 (V): H 8.376 8.376 8.070 0.306 RESID 83 (K): N 127.036 127.036 127.097 -0.061 RESID 83 (K): HA 4.746 4.746 5.060 -0.314 RESID 83 (K): CA 55.401 55.401 54.327 1.074 RESID 83 (K): CB 35.848 35.848 34.374 1.474 RESID 83 (K): H 8.499 8.499 9.006 -0.507 RESID 84 (Q): N 123.240 123.240 125.543 -2.303 RESID 84 (Q): HA 5.372 5.372 4.774 0.598 RESID 84 (Q): CA 53.852 53.852 54.940 -1.088 RESID 84 (Q): CB 32.748 32.748 31.022 1.726 RESID 84 (Q): H 8.814 8.814 8.691 0.123 RESID 85 (Y): N 125.877 125.877 122.990 2.887 RESID 85 (Y): HA 5.025 5.025 4.990 0.035 RESID 85 (Y): CA 57.542 57.542 56.781 0.761 RESID 85 (Y): CB 42.055 42.055 42.464 -0.409 RESID 85 (Y): H 9.579 9.579 8.988 0.591 RESID 86 (K): N 123.448 123.448 122.610 0.838 RESID 86 (K): HA 5.099 5.099 5.290 -0.191 RESID 86 (K): CA 54.191 54.191 54.681 -0.490 RESID 86 (K): CB 33.946 33.946 36.281 -2.335 RESID 86 (K): H 7.733 7.733 8.673 -0.940 RESID 87 (N): N 127.092 127.092 123.952 3.140 RESID 87 (N): HA 3.187 3.187 3.859 -0.672 RESID 87 (N): CA 49.455 49.455 49.039 0.416 RESID 87 (N): CB 38.242 38.242 38.817 -0.575 RESID 87 (N): H 8.669 8.669 8.702 -0.033 RESID 88 (P): HA 3.860 3.860 3.768 0.092 RESID 88 (P): CA 63.261 63.261 64.444 -1.183 RESID 88 (P): CB 31.097 31.097 31.120 -0.023 RESID 89 (H): N 118.187 118.187 112.952 5.235 RESID 89 (H): HA 4.237 4.237 4.444 -0.207 RESID 89 (H): CA 56.813 56.813 57.288 -0.476 RESID 89 (H): CB 29.186 29.186 30.026 -0.840 RESID 89 (H): H 7.542 7.542 7.933 -0.391 RESID 90 (T): N 105.622 105.622 107.330 -1.708 RESID 90 (T): HA 4.459 4.459 4.448 0.011 RESID 90 (T): CA 60.832 60.832 61.936 -1.104 RESID 90 (T): CB 70.893 70.893 71.342 -0.449 RESID 90 (T): H 6.585 6.585 7.427 -0.842 RESID 91 (G): N 112.393 112.393 111.458 0.935 RESID 91 (G): CA 45.465 45.465 45.457 0.008 RESID 91 (G): H 8.089 8.089 8.032 0.057 RESID 92 (E): N 121.128 121.128 120.620 0.508 RESID 92 (E): HA 4.208 4.208 4.607 -0.399 RESID 92 (E): CA 57.273 57.273 56.557 0.716 RESID 92 (E): CB 32.756 32.756 31.308 1.448 RESID 92 (E): H 7.549 7.549 7.797 -0.248 RESID 93 (V): N 122.395 122.395 119.336 3.059 RESID 93 (V): HA 5.442 5.442 5.554 -0.112 RESID 93 (V): CA 60.762 60.762 60.781 -0.019 RESID 93 (V): CB 34.914 34.914 35.303 -0.390 RESID 93 (V): H 8.458 8.458 8.571 -0.113 RESID 94 (I): N 123.031 123.031 120.028 3.003 RESID 94 (I): HA 4.737 4.737 4.704 0.033 RESID 94 (I): CA 59.342 59.342 59.853 -0.511 RESID 94 (I): CB 42.292 42.292 41.370 0.922 RESID 94 (I): H 8.896 8.896 9.290 -0.394 RESID 95 (E): N 124.081 124.081 121.226 2.855 RESID 95 (E): HA 5.463 5.463 5.152 0.311 RESID 95 (E): CA 54.679 54.679 56.000 -1.321 RESID 95 (E): CB 32.274 32.274 32.170 0.104 RESID 95 (E): H 8.581 8.581 8.659 -0.078 RESID 96 (T): N 116.312 116.312 115.584 0.728 RESID 96 (T): HA 4.931 4.931 4.704 0.227 RESID 96 (T): CA 59.617 59.617 59.593 0.024 RESID 96 (T): CB 69.962 69.962 70.751 -0.789 RESID 96 (T): H 8.977 8.977 8.879 0.098 RESID 97 (K): N 126.298 126.298 123.385 2.913 RESID 97 (K): HA 4.780 4.780 4.711 0.069 RESID 97 (K): CA 56.116 56.116 56.082 0.034 RESID 97 (K): CB 33.954 33.954 32.556 1.398 RESID 97 (K): H 9.100 9.100 8.493 0.607 RESID 98 (G): N 108.761 108.761 106.499 2.262 RESID 98 (G): CA 45.314 45.314 44.200 1.114 RESID 98 (G): H 8.465 8.465 7.463 1.002 RESID 99 (G): N 107.419 107.419 106.611 0.808 RESID 99 (G): CA 45.707 45.707 44.536 1.171 RESID 99 (G): H 8.690 8.690 8.153 0.537 RESID 100 (N): N 121.762 121.762 119.702 2.060 RESID 100 (N): HA 4.779 4.779 4.439 0.340 RESID 100 (N): CA 52.539 52.539 53.819 -1.280 RESID 100 (N): CB 38.242 38.242 38.248 -0.006 RESID 100 (N): H 8.537 8.537 8.335 0.202 RESID 101 (H): N 121.786 121.786 125.136 -3.350 RESID 101 (H): HA 4.649 4.649 4.733 -0.084 RESID 101 (H): CA 56.587 56.587 55.440 1.147 RESID 101 (H): CB 33.122 33.122 33.291 -0.169 RESID 101 (H): H 7.234 7.234 8.286 -1.052 RESID 102 (K): N 129.777 129.777 127.015 2.762 RESID 102 (K): HA 3.843 3.843 3.800 0.043 RESID 102 (K): CA 60.522 60.522 60.289 0.233 RESID 102 (K): CB 33.003 33.003 32.367 0.636 RESID 102 (K): H 9.197 9.197 8.433 0.764 RESID 103 (T): N 118.704 118.704 113.518 5.186 RESID 103 (T): HA 3.884 3.884 4.104 -0.220 RESID 103 (T): CA 66.117 66.117 66.031 0.086 RESID 103 (T): CB 67.921 67.921 68.118 -0.197 RESID 103 (T): H 8.602 8.602 8.084 0.518 RESID 104 (L): N 123.240 123.240 121.481 1.759 RESID 104 (L): HA 3.378 3.378 3.606 -0.228 RESID 104 (L): CA 58.182 58.182 57.539 0.643 RESID 104 (L): CB 42.054 42.054 41.545 0.509 RESID 104 (L): H 7.993 7.993 7.757 0.236 RESID 105 (K): N 117.437 117.437 119.226 -1.789 RESID 105 (K): HA 3.860 3.860 3.964 -0.104 RESID 105 (K): CA 60.606 60.606 58.826 1.780 RESID 105 (K): CB 32.067 32.067 31.830 0.237 RESID 105 (K): H 8.103 8.103 7.936 0.167 RESID 106 (E): N 122.184 122.184 120.187 1.997 RESID 106 (E): HA 4.175 4.175 4.095 0.080 RESID 106 (E): CA 59.521 59.521 59.498 0.023 RESID 106 (E): CB 29.097 29.097 29.480 -0.383 RESID 106 (E): H 7.678 7.678 7.660 0.018 RESID 107 (W): N 121.761 121.761 120.071 1.690 RESID 107 (W): HA 5.128 5.128 4.911 0.217 RESID 107 (W): CA 58.667 58.667 59.006 -0.339 RESID 107 (W): CB 29.426 29.426 28.959 0.467 RESID 107 (W): H 9.033 9.033 8.544 0.489 RESID 108 (K): N 120.390 120.390 119.069 1.321 RESID 108 (K): HA 3.720 3.720 3.908 -0.188 RESID 108 (K): CA 60.859 60.859 59.505 1.354 RESID 108 (K): CB 32.579 32.579 32.196 0.383 RESID 108 (K): H 8.918 8.918 7.902 1.016 RESID 109 (A): N 121.975 121.975 122.341 -0.366 RESID 109 (A): HA 4.169 4.169 4.168 0.001 RESID 109 (A): CA 54.668 54.668 54.634 0.034 RESID 109 (A): CB 18.198 18.198 18.426 -0.228 RESID 109 (A): H 7.911 7.911 7.813 0.098 RESID 110 (K): N 117.982 117.982 116.744 1.238 RESID 110 (K): HA 3.982 3.982 3.792 0.190 RESID 110 (K): CA 58.485 58.485 58.392 0.093 RESID 110 (K): CB 33.449 33.449 32.382 1.067 RESID 110 (K): H 7.555 7.555 8.229 -0.674 RESID 111 (W): N 116.645 116.645 116.551 0.094 RESID 111 (W): CB 30.375 30.375 31.898 -1.522 RESID 111 (W): H 8.703 8.703 8.050 0.653 RESID 112 (G): N 111.211 111.211 105.881 5.330 RESID 112 (G): CA 43.957 43.957 44.756 -0.799 RESID 112 (G): H 7.544 7.544 7.808 -0.264 RESID 113 (P): HA 3.993 3.993 4.147 -0.154 RESID 113 (P): CA 65.860 65.860 64.786 1.074 RESID 113 (P): CB 32.106 32.106 32.163 -0.057 RESID 114 (E): N 118.172 118.172 120.095 -1.923 RESID 114 (E): HA 3.966 3.966 3.902 0.064 RESID 114 (E): CA 59.912 59.912 59.803 0.109 RESID 114 (E): CB 28.713 28.713 28.599 0.114 RESID 114 (E): H 8.477 8.477 8.631 -0.154 RESID 115 (A): N 123.454 123.454 122.148 1.306 RESID 115 (A): HA 3.939 3.939 3.886 0.053 RESID 115 (A): CA 54.530 54.530 54.503 0.027 RESID 115 (A): CB 17.863 17.863 17.971 -0.108 RESID 115 (A): H 8.144 8.144 7.838 0.306 RESID 116 (V): N 117.016 117.016 117.614 -0.598 RESID 116 (V): HA 1.934 1.934 2.951 -1.017 RESID 116 (V): CA 65.156 65.156 66.763 -1.607 RESID 116 (V): CB 31.321 31.321 31.585 -0.264 RESID 116 (V): H 7.146 7.146 7.668 -0.522 RESID 117 (E): N 117.013 117.013 117.760 -0.747 RESID 117 (E): HA 4.378 4.378 4.306 0.072 RESID 117 (E): CA 58.845 58.845 59.029 -0.184 RESID 117 (E): CB 28.705 28.705 29.514 -0.809 RESID 117 (E): H 7.965 7.965 8.217 -0.252 RESID 118 (S): N 116.277 116.277 115.853 0.424 RESID 118 (S): HA 4.548 4.548 4.274 0.274 RESID 118 (S): CA 60.573 60.573 60.863 -0.290 RESID 118 (S): CB 63.655 63.655 63.118 0.537 RESID 118 (S): H 7.557 7.557 7.651 -0.094 RESID 119 (W): N 124.608 124.608 119.478 5.130 RESID 119 (W): HA 5.052 5.052 4.669 0.383 RESID 119 (W): CA 54.686 54.686 56.128 -1.442 RESID 119 (W): CB 28.932 28.932 28.572 0.360 RESID 119 (W): H 7.911 7.911 7.713 0.198 RESID 120 (A): N 122.504 122.504 122.149 0.355 RESID 120 (A): HA 4.818 4.818 4.909 -0.091 RESID 120 (A): CA 51.596 51.596 51.779 -0.183 RESID 120 (A): CB 20.081 20.081 20.100 -0.019 RESID 120 (A): H 7.337 7.337 7.492 -0.155 RESID 121 (T): N 117.229 117.229 113.859 3.370 RESID 121 (T): HA 4.390 4.390 4.487 -0.097 RESID 121 (T): CA 61.602 61.602 61.524 0.078 RESID 121 (T): CB 71.370 71.370 71.192 0.178 RESID 121 (T): H 8.772 8.772 8.627 0.145 RESID 122 (L): N 126.611 126.611 127.344 -0.733 RESID 122 (L): HA 4.568 4.568 4.934 -0.366 RESID 122 (L): CA 55.013 55.013 53.610 1.403 RESID 122 (L): CB 42.365 42.365 43.729 -1.364 RESID 122 (L): H 8.559 8.559 8.504 0.055 RESID 123 (L): N 125.983 125.983 126.086 -0.103 RESID 123 (L): HA 4.371 4.371 4.782 -0.411 RESID 123 (L): CA 54.919 54.919 53.870 1.049 RESID 123 (L): CB 42.297 42.297 44.202 -1.905 RESID 123 (L): H 8.501 8.501 9.067 -0.566 RESID 124 (G): N 109.947 109.947 109.993 -0.046 RESID 124 (G): CA 45.300 45.300 45.676 -0.376 RESID 124 (G): H 8.389 8.389 8.779 -0.390 N HA C CA CB H RESID 81 (K): 2.754 0.261 ----- -0.997 1.099 0.761 RESID 82 (V): -3.865 -0.172 ----- -0.200 0.566 0.306 RESID 83 (K): -0.061 -0.314 ----- 1.074 1.474 -0.507 RESID 84 (Q): -2.303 0.598 ----- -1.088 1.726 0.123 RESID 85 (Y): 2.887 0.035 ----- 0.761 -0.409 0.591 RESID 86 (K): 0.838 -0.191 ----- -0.490 -2.335 -0.940 RESID 87 (N): 3.140 -0.672 ----- 0.416 -0.575 -0.033 RESID 88 (P): ----- 0.092 ----- -1.183 -0.023 ----- RESID 89 (H): 5.235 -0.207 ----- -0.476 -0.840 -0.391 RESID 90 (T): -1.708 0.011 ----- -1.104 -0.449 -0.842 RESID 91 (G): 0.935 ----- ----- 0.008 ----- 0.057 RESID 92 (E): 0.508 -0.399 ----- 0.716 1.448 -0.248 RESID 93 (V): 3.059 -0.112 ----- -0.019 -0.390 -0.113 RESID 94 (I): 3.003 0.033 ----- -0.511 0.922 -0.394 RESID 95 (E): 2.855 0.311 ----- -1.321 0.104 -0.078 RESID 96 (T): 0.728 0.227 ----- 0.024 -0.789 0.098 RESID 97 (K): 2.913 0.069 ----- 0.034 1.398 0.607 RESID 98 (G): 2.262 ----- ----- 1.114 ----- 1.002 RESID 99 (G): 0.808 ----- ----- 1.171 ----- 0.537 RESID 100 (N): 2.060 0.340 ----- -1.280 -0.006 0.202 RESID 101 (H): -3.350 -0.084 ----- 1.147 -0.169 -1.052 RESID 102 (K): 2.762 0.043 ----- 0.233 0.636 0.764 RESID 103 (T): 5.186 -0.220 ----- 0.086 -0.197 0.518 RESID 104 (L): 1.759 -0.228 ----- 0.643 0.509 0.236 RESID 105 (K): -1.789 -0.104 ----- 1.780 0.237 0.167 RESID 106 (E): 1.997 0.080 ----- 0.023 -0.383 0.018 RESID 107 (W): 1.690 0.217 ----- -0.339 0.467 0.489 RESID 108 (K): 1.321 -0.188 ----- 1.354 0.383 1.016 RESID 109 (A): -0.366 0.001 ----- 0.034 -0.228 0.098 RESID 110 (K): 1.238 0.190 ----- 0.093 1.067 -0.674 RESID 111 (W): 0.094 ----- ----- ----- -1.522 0.653 RESID 112 (G): 5.330 ----- ----- -0.799 ----- -0.264 RESID 113 (P): ----- -0.154 ----- 1.074 -0.057 ----- RESID 114 (E): -1.923 0.064 ----- 0.109 0.114 -0.154 RESID 115 (A): 1.306 0.053 ----- 0.027 -0.108 0.306 RESID 116 (V): -0.598 -1.017 ----- -1.607 -0.264 -0.522 RESID 117 (E): -0.747 0.072 ----- -0.184 -0.809 -0.252 RESID 118 (S): 0.424 0.274 ----- -0.290 0.537 -0.094 RESID 119 (W): 5.130 0.383 ----- -1.442 0.360 0.198 RESID 120 (A): 0.355 -0.091 ----- -0.183 -0.019 -0.155 RESID 121 (T): 3.370 -0.097 ----- 0.078 0.178 0.145 RESID 122 (L): -0.733 -0.366 ----- 1.403 -1.364 0.055 RESID 123 (L): -0.103 -0.411 ----- 1.049 -1.905 -0.566 RESID 124 (G): -0.046 ----- ----- -0.376 ----- -0.390 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 43 Average Difference: -1.156 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 49 Average Difference: -0.037 +/- 0.320 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: 0.837 ppm Count: 44 Average Difference: -0.006 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 40 Average Difference: -0.100 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 43 Average Difference: -0.035 +/- 0.495 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.582 1.337 RESID 80 (R): HA 4.472 4.472 4.228 0.244 RESID 80 (R): CA 55.393 55.393 55.652 -0.259 RESID 80 (R): CB 31.577 31.577 27.988 3.589 RESID 80 (R): H 8.751 8.751 8.502 0.249 RESID 81 (K): N 123.284 123.284 120.483 2.801 RESID 81 (K): HA 4.282 4.282 4.020 0.262 RESID 81 (K): CA 56.114 56.114 57.068 -0.954 RESID 81 (K): CB 33.719 33.719 32.583 1.136 RESID 81 (K): H 8.703 8.703 7.905 0.798 RESID 82 (V): N 122.078 122.078 126.230 -4.152 RESID 82 (V): HA 3.904 3.904 4.066 -0.162 RESID 82 (V): CA 62.794 62.794 63.040 -0.246 RESID 82 (V): CB 32.882 32.882 32.315 0.567 RESID 82 (V): H 8.376 8.376 8.094 0.282 RESID 83 (K): N 127.036 127.036 127.323 -0.287 RESID 83 (K): HA 4.746 4.746 5.009 -0.263 RESID 83 (K): CA 55.401 55.401 54.344 1.057 RESID 83 (K): CB 35.848 35.848 34.179 1.669 RESID 83 (K): H 8.499 8.499 8.976 -0.477 RESID 84 (Q): N 123.240 123.240 125.634 -2.394 RESID 84 (Q): HA 5.372 5.372 4.737 0.635 RESID 84 (Q): CA 53.852 53.852 54.915 -1.063 RESID 84 (Q): CB 32.748 32.748 30.958 1.790 RESID 84 (Q): H 8.814 8.814 8.691 0.123 RESID 85 (Y): N 125.877 125.877 122.945 2.932 RESID 85 (Y): HA 5.025 5.025 4.978 0.047 RESID 85 (Y): CA 57.542 57.542 56.715 0.827 RESID 85 (Y): CB 42.055 42.055 42.398 -0.343 RESID 85 (Y): H 9.579 9.579 8.858 0.721 RESID 86 (K): N 123.448 123.448 122.428 1.020 RESID 86 (K): HA 5.099 5.099 5.286 -0.187 RESID 86 (K): CA 54.191 54.191 54.624 -0.433 RESID 86 (K): CB 33.946 33.946 36.329 -2.383 RESID 86 (K): H 7.733 7.733 8.586 -0.853 RESID 87 (N): N 127.092 127.092 123.906 3.186 RESID 87 (N): HA 3.187 3.187 3.876 -0.689 RESID 87 (N): CA 49.455 49.455 49.067 0.388 RESID 87 (N): CB 38.242 38.242 38.833 -0.591 RESID 87 (N): H 8.669 8.669 8.703 -0.034 RESID 88 (P): HA 3.860 3.860 3.766 0.094 RESID 88 (P): CA 63.261 63.261 64.438 -1.177 RESID 88 (P): CB 31.097 31.097 31.112 -0.015 RESID 89 (H): N 118.187 118.187 113.172 5.015 RESID 89 (H): HA 4.237 4.237 4.428 -0.191 RESID 89 (H): CA 56.813 56.813 57.422 -0.610 RESID 89 (H): CB 29.186 29.186 30.190 -1.004 RESID 89 (H): H 7.542 7.542 7.955 -0.413 RESID 90 (T): N 105.622 105.622 108.202 -2.580 RESID 90 (T): HA 4.459 4.459 4.371 0.088 RESID 90 (T): CA 60.832 60.832 62.150 -1.318 RESID 90 (T): CB 70.893 70.893 71.603 -0.710 RESID 90 (T): H 6.585 6.585 7.455 -0.870 RESID 91 (G): N 112.393 112.393 112.027 0.366 RESID 91 (G): CA 45.465 45.465 45.391 0.074 RESID 91 (G): H 8.089 8.089 8.048 0.041 RESID 92 (E): N 121.128 121.128 120.645 0.483 RESID 92 (E): HA 4.208 4.208 4.607 -0.399 RESID 92 (E): CA 57.273 57.273 56.594 0.679 RESID 92 (E): CB 32.756 32.756 31.298 1.458 RESID 92 (E): H 7.549 7.549 7.799 -0.250 RESID 93 (V): N 122.395 122.395 119.045 3.350 RESID 93 (V): HA 5.442 5.442 5.544 -0.102 RESID 93 (V): CA 60.762 60.762 60.698 0.064 RESID 93 (V): CB 34.914 34.914 35.470 -0.556 RESID 93 (V): H 8.458 8.458 8.566 -0.108 RESID 94 (I): N 123.031 123.031 120.087 2.944 RESID 94 (I): HA 4.737 4.737 4.696 0.041 RESID 94 (I): CA 59.342 59.342 59.692 -0.350 RESID 94 (I): CB 42.292 42.292 41.455 0.837 RESID 94 (I): H 8.896 8.896 9.289 -0.393 RESID 95 (E): N 124.081 124.081 121.422 2.659 RESID 95 (E): HA 5.463 5.463 5.174 0.289 RESID 95 (E): CA 54.679 54.679 55.872 -1.193 RESID 95 (E): CB 32.274 32.274 32.378 -0.104 RESID 95 (E): H 8.581 8.581 8.673 -0.092 RESID 96 (T): N 116.312 116.312 116.599 -0.287 RESID 96 (T): HA 4.931 4.931 4.691 0.240 RESID 96 (T): CA 59.617 59.617 59.983 -0.367 RESID 96 (T): CB 69.962 69.962 71.389 -1.427 RESID 96 (T): H 8.977 8.977 8.899 0.078 RESID 97 (K): N 126.298 126.298 123.120 3.178 RESID 97 (K): HA 4.780 4.780 4.750 0.030 RESID 97 (K): CA 56.116 56.116 56.133 -0.017 RESID 97 (K): CB 33.954 33.954 32.480 1.474 RESID 97 (K): H 9.100 9.100 8.465 0.635 RESID 98 (G): N 108.761 108.761 106.573 2.188 RESID 98 (G): CA 45.314 45.314 44.182 1.132 RESID 98 (G): H 8.465 8.465 7.475 0.990 RESID 99 (G): N 107.419 107.419 106.598 0.821 RESID 99 (G): CA 45.707 45.707 44.535 1.172 RESID 99 (G): H 8.690 8.690 8.155 0.535 RESID 100 (N): N 121.762 121.762 119.673 2.089 RESID 100 (N): HA 4.779 4.779 4.440 0.339 RESID 100 (N): CA 52.539 52.539 53.823 -1.284 RESID 100 (N): CB 38.242 38.242 38.255 -0.013 RESID 100 (N): H 8.537 8.537 8.345 0.192 RESID 101 (H): N 121.786 121.786 125.285 -3.499 RESID 101 (H): HA 4.649 4.649 4.731 -0.082 RESID 101 (H): CA 56.587 56.587 55.397 1.190 RESID 101 (H): CB 33.122 33.122 33.241 -0.119 RESID 101 (H): H 7.234 7.234 8.213 -0.979 RESID 102 (K): N 129.777 129.777 127.214 2.563 RESID 102 (K): HA 3.843 3.843 3.795 0.048 RESID 102 (K): CA 60.522 60.522 60.359 0.163 RESID 102 (K): CB 33.003 33.003 32.290 0.713 RESID 102 (K): H 9.197 9.197 8.509 0.688 RESID 103 (T): N 118.704 118.704 113.545 5.159 RESID 103 (T): HA 3.884 3.884 4.135 -0.251 RESID 103 (T): CA 66.117 66.117 66.020 0.097 RESID 103 (T): CB 67.921 67.921 68.353 -0.432 RESID 103 (T): H 8.602 8.602 8.090 0.512 RESID 104 (L): N 123.240 123.240 122.091 1.149 RESID 104 (L): HA 3.378 3.378 3.615 -0.237 RESID 104 (L): CA 58.182 58.182 57.736 0.446 RESID 104 (L): CB 42.054 42.054 41.479 0.575 RESID 104 (L): H 7.993 7.993 8.015 -0.022 RESID 105 (K): N 117.437 117.437 118.279 -0.842 RESID 105 (K): HA 3.860 3.860 3.992 -0.132 RESID 105 (K): CA 60.606 60.606 58.949 1.657 RESID 105 (K): CB 32.067 32.067 31.711 0.356 RESID 105 (K): H 8.103 8.103 8.018 0.085 RESID 106 (E): N 122.184 122.184 120.307 1.877 RESID 106 (E): HA 4.175 4.175 4.132 0.043 RESID 106 (E): CA 59.521 59.521 59.483 0.038 RESID 106 (E): CB 29.097 29.097 29.541 -0.444 RESID 106 (E): H 7.678 7.678 7.708 -0.030 RESID 107 (W): N 121.761 121.761 120.065 1.696 RESID 107 (W): HA 5.128 5.128 4.911 0.217 RESID 107 (W): CA 58.667 58.667 58.968 -0.301 RESID 107 (W): CB 29.426 29.426 28.955 0.471 RESID 107 (W): H 9.033 9.033 8.546 0.486 RESID 108 (K): N 120.390 120.390 119.092 1.298 RESID 108 (K): HA 3.720 3.720 3.911 -0.191 RESID 108 (K): CA 60.859 60.859 59.512 1.347 RESID 108 (K): CB 32.579 32.579 32.175 0.404 RESID 108 (K): H 8.918 8.918 7.875 1.043 RESID 109 (A): N 121.975 121.975 122.323 -0.348 RESID 109 (A): HA 4.169 4.169 4.156 0.013 RESID 109 (A): CA 54.668 54.668 54.660 0.007 RESID 109 (A): CB 18.198 18.198 18.410 -0.212 RESID 109 (A): H 7.911 7.911 7.663 0.248 RESID 110 (K): N 117.982 117.982 116.615 1.367 RESID 110 (K): HA 3.982 3.982 3.787 0.195 RESID 110 (K): CA 58.485 58.485 58.356 0.129 RESID 110 (K): CB 33.449 33.449 32.400 1.049 RESID 110 (K): H 7.555 7.555 8.214 -0.659 RESID 111 (W): N 116.645 116.645 116.551 0.094 RESID 111 (W): CB 30.375 30.375 31.940 -1.565 RESID 111 (W): H 8.703 8.703 8.093 0.610 RESID 112 (G): N 111.211 111.211 105.857 5.354 RESID 112 (G): CA 43.957 43.957 44.775 -0.818 RESID 112 (G): H 7.544 7.544 7.804 -0.260 RESID 113 (P): HA 3.993 3.993 4.154 -0.161 RESID 113 (P): CA 65.860 65.860 64.730 1.130 RESID 113 (P): CB 32.106 32.106 32.158 -0.052 RESID 114 (E): N 118.172 118.172 119.822 -1.650 RESID 114 (E): HA 3.966 3.966 3.878 0.088 RESID 114 (E): CA 59.912 59.912 59.923 -0.011 RESID 114 (E): CB 28.713 28.713 28.552 0.161 RESID 114 (E): H 8.477 8.477 8.611 -0.134 RESID 115 (A): N 123.454 123.454 122.465 0.989 RESID 115 (A): HA 3.939 3.939 3.880 0.059 RESID 115 (A): CA 54.530 54.530 54.567 -0.037 RESID 115 (A): CB 17.863 17.863 17.932 -0.069 RESID 115 (A): H 8.144 8.144 7.942 0.202 RESID 116 (V): N 117.016 117.016 117.726 -0.710 RESID 116 (V): HA 1.934 1.934 3.002 -1.068 RESID 116 (V): CA 65.156 65.156 66.729 -1.573 RESID 116 (V): CB 31.321 31.321 31.446 -0.125 RESID 116 (V): H 7.146 7.146 7.715 -0.569 RESID 117 (E): N 117.013 117.013 117.902 -0.889 RESID 117 (E): HA 4.378 4.378 4.340 0.038 RESID 117 (E): CA 58.845 58.845 59.282 -0.437 RESID 117 (E): CB 28.705 28.705 29.568 -0.863 RESID 117 (E): H 7.965 7.965 8.104 -0.139 RESID 118 (S): N 116.277 116.277 116.283 -0.006 RESID 118 (S): HA 4.548 4.548 4.298 0.250 RESID 118 (S): CA 60.573 60.573 61.276 -0.703 RESID 118 (S): CB 63.655 63.655 62.898 0.757 RESID 118 (S): H 7.557 7.557 7.823 -0.266 RESID 119 (W): N 124.608 124.608 118.787 5.821 RESID 119 (W): HA 5.052 5.052 4.690 0.362 RESID 119 (W): CA 54.686 54.686 55.403 -0.717 RESID 119 (W): CB 28.932 28.932 28.224 0.708 RESID 119 (W): H 7.911 7.911 7.748 0.163 RESID 120 (A): N 122.504 122.504 122.456 0.048 RESID 120 (A): HA 4.818 4.818 4.983 -0.165 RESID 120 (A): CA 51.596 51.596 51.666 -0.070 RESID 120 (A): CB 20.081 20.081 20.092 -0.011 RESID 120 (A): H 7.337 7.337 7.614 -0.277 RESID 121 (T): N 117.229 117.229 113.880 3.349 RESID 121 (T): HA 4.390 4.390 4.437 -0.047 RESID 121 (T): CA 61.602 61.602 61.519 0.083 RESID 121 (T): CB 71.370 71.370 70.860 0.510 RESID 121 (T): H 8.772 8.772 8.500 0.272 RESID 122 (L): N 126.611 126.611 128.260 -1.649 RESID 122 (L): HA 4.568 4.568 4.756 -0.188 RESID 122 (L): CA 55.013 55.013 54.261 0.752 RESID 122 (L): CB 42.365 42.365 43.016 -0.651 RESID 122 (L): H 8.559 8.559 8.494 0.065 RESID 123 (L): N 125.983 125.983 126.563 -0.580 RESID 123 (L): HA 4.371 4.371 4.527 -0.156 RESID 123 (L): CA 54.919 54.919 53.665 1.254 RESID 123 (L): CB 42.297 42.297 44.608 -2.312 RESID 123 (L): H 8.501 8.501 8.943 -0.442 RESID 124 (G): N 109.947 109.947 108.461 1.486 RESID 124 (G): CA 45.300 45.300 44.938 0.362 RESID 124 (G): H 8.389 8.389 8.559 -0.170 N HA C CA CB H RESID 81 (K): 2.801 0.262 ----- -0.954 1.136 0.798 RESID 82 (V): -4.152 -0.162 ----- -0.246 0.567 0.282 RESID 83 (K): -0.287 -0.263 ----- 1.057 1.669 -0.477 RESID 84 (Q): -2.394 0.635 ----- -1.063 1.790 0.123 RESID 85 (Y): 2.932 0.047 ----- 0.827 -0.343 0.721 RESID 86 (K): 1.020 -0.187 ----- -0.433 -2.383 -0.853 RESID 87 (N): 3.186 -0.689 ----- 0.388 -0.591 -0.034 RESID 88 (P): ----- 0.094 ----- -1.177 -0.015 ----- RESID 89 (H): 5.015 -0.191 ----- -0.610 -1.004 -0.413 RESID 90 (T): -2.580 0.088 ----- -1.318 -0.710 -0.870 RESID 91 (G): 0.366 ----- ----- 0.074 ----- 0.041 RESID 92 (E): 0.483 -0.399 ----- 0.679 1.458 -0.250 RESID 93 (V): 3.350 -0.102 ----- 0.064 -0.556 -0.108 RESID 94 (I): 2.944 0.041 ----- -0.350 0.837 -0.393 RESID 95 (E): 2.659 0.289 ----- -1.193 -0.104 -0.092 RESID 96 (T): -0.287 0.240 ----- -0.367 -1.427 0.078 RESID 97 (K): 3.178 0.030 ----- -0.017 1.474 0.635 RESID 98 (G): 2.188 ----- ----- 1.132 ----- 0.990 RESID 99 (G): 0.821 ----- ----- 1.172 ----- 0.535 RESID 100 (N): 2.089 0.339 ----- -1.284 -0.013 0.192 RESID 101 (H): -3.499 -0.082 ----- 1.190 -0.119 -0.979 RESID 102 (K): 2.563 0.048 ----- 0.163 0.713 0.688 RESID 103 (T): 5.159 -0.251 ----- 0.097 -0.432 0.512 RESID 104 (L): 1.149 -0.237 ----- 0.446 0.575 -0.022 RESID 105 (K): -0.842 -0.132 ----- 1.657 0.356 0.085 RESID 106 (E): 1.877 0.043 ----- 0.038 -0.444 -0.030 RESID 107 (W): 1.696 0.217 ----- -0.301 0.471 0.486 RESID 108 (K): 1.298 -0.191 ----- 1.347 0.404 1.043 RESID 109 (A): -0.348 0.013 ----- 0.007 -0.212 0.248 RESID 110 (K): 1.367 0.195 ----- 0.129 1.049 -0.659 RESID 111 (W): 0.094 ----- ----- ----- -1.565 0.610 RESID 112 (G): 5.354 ----- ----- -0.818 ----- -0.260 RESID 113 (P): ----- -0.161 ----- 1.130 -0.052 ----- RESID 114 (E): -1.650 0.088 ----- -0.011 0.161 -0.134 RESID 115 (A): 0.989 0.059 ----- -0.037 -0.069 0.202 RESID 116 (V): -0.710 -1.068 ----- -1.573 -0.125 -0.569 RESID 117 (E): -0.889 0.038 ----- -0.437 -0.863 -0.139 RESID 118 (S): -0.006 0.250 ----- -0.703 0.757 -0.266 RESID 119 (W): 5.821 0.362 ----- -0.717 0.708 0.163 RESID 120 (A): 0.048 -0.165 ----- -0.070 -0.011 -0.277 RESID 121 (T): 3.349 -0.047 ----- 0.083 0.510 0.272 RESID 122 (L): -1.649 -0.188 ----- 0.752 -0.651 0.065 RESID 123 (L): -0.580 -0.156 ----- 1.254 -2.312 -0.442 RESID 124 (G): 1.486 ----- ----- 0.362 ----- -0.170 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 43 Average Difference: -1.087 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 49 Average Difference: -0.047 +/- 0.315 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: 0.804 ppm Count: 44 Average Difference: -0.003 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 40 Average Difference: -0.106 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 43 Average Difference: -0.037 +/- 0.486 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.387 1.532 RESID 80 (R): HA 4.472 4.472 4.267 0.205 RESID 80 (R): CA 55.393 55.393 55.449 -0.056 RESID 80 (R): CB 31.577 31.577 28.090 3.487 RESID 80 (R): H 8.751 8.751 8.464 0.287 RESID 81 (K): N 123.284 123.284 120.980 2.304 RESID 81 (K): HA 4.282 4.282 4.026 0.256 RESID 81 (K): CA 56.114 56.114 57.179 -1.065 RESID 81 (K): CB 33.719 33.719 32.724 0.995 RESID 81 (K): H 8.703 8.703 8.060 0.643 RESID 82 (V): N 122.078 122.078 126.154 -4.076 RESID 82 (V): HA 3.904 3.904 4.074 -0.170 RESID 82 (V): CA 62.794 62.794 62.894 -0.100 RESID 82 (V): CB 32.882 32.882 31.655 1.227 RESID 82 (V): H 8.376 8.376 8.048 0.328 RESID 83 (K): N 127.036 127.036 127.297 -0.261 RESID 83 (K): HA 4.746 4.746 5.005 -0.259 RESID 83 (K): CA 55.401 55.401 54.409 0.992 RESID 83 (K): CB 35.848 35.848 34.209 1.639 RESID 83 (K): H 8.499 8.499 9.044 -0.545 RESID 84 (Q): N 123.240 123.240 125.612 -2.372 RESID 84 (Q): HA 5.372 5.372 4.779 0.593 RESID 84 (Q): CA 53.852 53.852 54.954 -1.102 RESID 84 (Q): CB 32.748 32.748 31.005 1.743 RESID 84 (Q): H 8.814 8.814 8.696 0.118 RESID 85 (Y): N 125.877 125.877 123.044 2.833 RESID 85 (Y): HA 5.025 5.025 4.977 0.048 RESID 85 (Y): CA 57.542 57.542 56.786 0.756 RESID 85 (Y): CB 42.055 42.055 42.407 -0.352 RESID 85 (Y): H 9.579 9.579 9.020 0.559 RESID 86 (K): N 123.448 123.448 122.566 0.882 RESID 86 (K): HA 5.099 5.099 5.308 -0.209 RESID 86 (K): CA 54.191 54.191 54.570 -0.379 RESID 86 (K): CB 33.946 33.946 36.399 -2.453 RESID 86 (K): H 7.733 7.733 8.586 -0.853 RESID 87 (N): N 127.092 127.092 123.606 3.486 RESID 87 (N): HA 3.187 3.187 3.967 -0.780 RESID 87 (N): CA 49.455 49.455 49.060 0.395 RESID 87 (N): CB 38.242 38.242 38.813 -0.571 RESID 87 (N): H 8.669 8.669 8.657 0.012 RESID 88 (P): HA 3.860 3.860 3.759 0.101 RESID 88 (P): CA 63.261 63.261 64.427 -1.166 RESID 88 (P): CB 31.097 31.097 31.087 0.010 RESID 89 (H): N 118.187 118.187 113.034 5.153 RESID 89 (H): HA 4.237 4.237 4.411 -0.174 RESID 89 (H): CA 56.813 56.813 57.348 -0.535 RESID 89 (H): CB 29.186 29.186 30.011 -0.825 RESID 89 (H): H 7.542 7.542 7.985 -0.443 RESID 90 (T): N 105.622 105.622 108.055 -2.433 RESID 90 (T): HA 4.459 4.459 4.406 0.053 RESID 90 (T): CA 60.832 60.832 61.953 -1.121 RESID 90 (T): CB 70.893 70.893 70.841 0.052 RESID 90 (T): H 6.585 6.585 7.437 -0.852 RESID 91 (G): N 112.393 112.393 111.426 0.967 RESID 91 (G): CA 45.465 45.465 45.483 -0.019 RESID 91 (G): H 8.089 8.089 7.967 0.122 RESID 92 (E): N 121.128 121.128 120.488 0.640 RESID 92 (E): HA 4.208 4.208 4.415 -0.207 RESID 92 (E): CA 57.273 57.273 56.643 0.630 RESID 92 (E): CB 32.756 32.756 31.109 1.647 RESID 92 (E): H 7.549 7.549 7.648 -0.099 RESID 93 (V): N 122.395 122.395 120.243 2.152 RESID 93 (V): HA 5.442 5.442 5.534 -0.092 RESID 93 (V): CA 60.762 60.762 60.940 -0.177 RESID 93 (V): CB 34.914 34.914 35.730 -0.816 RESID 93 (V): H 8.458 8.458 8.552 -0.094 RESID 94 (I): N 123.031 123.031 120.564 2.467 RESID 94 (I): HA 4.737 4.737 4.702 0.035 RESID 94 (I): CA 59.342 59.342 59.663 -0.321 RESID 94 (I): CB 42.292 42.292 41.621 0.671 RESID 94 (I): H 8.896 8.896 9.270 -0.374 RESID 95 (E): N 124.081 124.081 121.253 2.828 RESID 95 (E): HA 5.463 5.463 5.200 0.263 RESID 95 (E): CA 54.679 54.679 56.005 -1.326 RESID 95 (E): CB 32.274 32.274 32.126 0.148 RESID 95 (E): H 8.581 8.581 8.647 -0.066 RESID 96 (T): N 116.312 116.312 115.622 0.690 RESID 96 (T): HA 4.931 4.931 4.718 0.213 RESID 96 (T): CA 59.617 59.617 59.637 -0.020 RESID 96 (T): CB 69.962 69.962 70.734 -0.772 RESID 96 (T): H 8.977 8.977 8.897 0.080 RESID 97 (K): N 126.298 126.298 123.564 2.734 RESID 97 (K): HA 4.780 4.780 4.735 0.045 RESID 97 (K): CA 56.116 56.116 56.082 0.034 RESID 97 (K): CB 33.954 33.954 32.578 1.376 RESID 97 (K): H 9.100 9.100 8.536 0.564 RESID 98 (G): N 108.761 108.761 106.129 2.632 RESID 98 (G): CA 45.314 45.314 44.153 1.161 RESID 98 (G): H 8.465 8.465 7.473 0.992 RESID 99 (G): N 107.419 107.419 106.415 1.004 RESID 99 (G): CA 45.707 45.707 44.549 1.158 RESID 99 (G): H 8.690 8.690 8.169 0.521 RESID 100 (N): N 121.762 121.762 119.719 2.043 RESID 100 (N): HA 4.779 4.779 4.434 0.345 RESID 100 (N): CA 52.539 52.539 53.833 -1.294 RESID 100 (N): CB 38.242 38.242 38.246 -0.004 RESID 100 (N): H 8.537 8.537 8.336 0.201 RESID 101 (H): N 121.786 121.786 125.005 -3.219 RESID 101 (H): HA 4.649 4.649 4.737 -0.088 RESID 101 (H): CA 56.587 56.587 55.428 1.159 RESID 101 (H): CB 33.122 33.122 33.364 -0.242 RESID 101 (H): H 7.234 7.234 8.284 -1.050 RESID 102 (K): N 129.777 129.777 126.502 3.275 RESID 102 (K): HA 3.843 3.843 3.833 0.010 RESID 102 (K): CA 60.522 60.522 60.040 0.482 RESID 102 (K): CB 33.003 33.003 32.327 0.676 RESID 102 (K): H 9.197 9.197 8.415 0.782 RESID 103 (T): N 118.704 118.704 113.899 4.805 RESID 103 (T): HA 3.884 3.884 4.130 -0.246 RESID 103 (T): CA 66.117 66.117 66.022 0.095 RESID 103 (T): CB 67.921 67.921 68.388 -0.467 RESID 103 (T): H 8.602 8.602 8.085 0.517 RESID 104 (L): N 123.240 123.240 122.023 1.217 RESID 104 (L): HA 3.378 3.378 3.524 -0.146 RESID 104 (L): CA 58.182 58.182 57.776 0.406 RESID 104 (L): CB 42.054 42.054 41.527 0.527 RESID 104 (L): H 7.993 7.993 7.861 0.132 RESID 105 (K): N 117.437 117.437 119.115 -1.678 RESID 105 (K): HA 3.860 3.860 3.959 -0.099 RESID 105 (K): CA 60.606 60.606 58.807 1.799 RESID 105 (K): CB 32.067 32.067 31.814 0.253 RESID 105 (K): H 8.103 8.103 7.898 0.205 RESID 106 (E): N 122.184 122.184 120.153 2.031 RESID 106 (E): HA 4.175 4.175 4.094 0.081 RESID 106 (E): CA 59.521 59.521 59.480 0.041 RESID 106 (E): CB 29.097 29.097 29.461 -0.364 RESID 106 (E): H 7.678 7.678 7.649 0.029 RESID 107 (W): N 121.761 121.761 120.010 1.751 RESID 107 (W): HA 5.128 5.128 4.905 0.223 RESID 107 (W): CA 58.667 58.667 58.905 -0.238 RESID 107 (W): CB 29.426 29.426 28.918 0.508 RESID 107 (W): H 9.033 9.033 8.465 0.568 RESID 108 (K): N 120.390 120.390 119.205 1.185 RESID 108 (K): HA 3.720 3.720 3.907 -0.187 RESID 108 (K): CA 60.859 60.859 59.520 1.339 RESID 108 (K): CB 32.579 32.579 32.182 0.397 RESID 108 (K): H 8.918 8.918 7.774 1.144 RESID 109 (A): N 121.975 121.975 122.276 -0.301 RESID 109 (A): HA 4.169 4.169 4.150 0.019 RESID 109 (A): CA 54.668 54.668 54.664 0.004 RESID 109 (A): CB 18.198 18.198 18.408 -0.210 RESID 109 (A): H 7.911 7.911 7.821 0.090 RESID 110 (K): N 117.982 117.982 116.598 1.384 RESID 110 (K): HA 3.982 3.982 3.785 0.197 RESID 110 (K): CA 58.485 58.485 58.322 0.163 RESID 110 (K): CB 33.449 33.449 32.377 1.071 RESID 110 (K): H 7.555 7.555 8.142 -0.587 RESID 111 (W): N 116.645 116.645 116.581 0.064 RESID 111 (W): CB 30.375 30.375 31.903 -1.528 RESID 111 (W): H 8.703 8.703 8.103 0.600 RESID 112 (G): N 111.211 111.211 105.872 5.339 RESID 112 (G): CA 43.957 43.957 44.765 -0.808 RESID 112 (G): H 7.544 7.544 7.802 -0.258 RESID 113 (P): HA 3.993 3.993 4.164 -0.171 RESID 113 (P): CA 65.860 65.860 64.753 1.107 RESID 113 (P): CB 32.106 32.106 32.165 -0.059 RESID 114 (E): N 118.172 118.172 119.814 -1.642 RESID 114 (E): HA 3.966 3.966 3.890 0.076 RESID 114 (E): CA 59.912 59.912 59.911 0.001 RESID 114 (E): CB 28.713 28.713 28.555 0.158 RESID 114 (E): H 8.477 8.477 8.604 -0.127 RESID 115 (A): N 123.454 123.454 122.535 0.919 RESID 115 (A): HA 3.939 3.939 3.885 0.054 RESID 115 (A): CA 54.530 54.530 54.581 -0.051 RESID 115 (A): CB 17.863 17.863 17.937 -0.074 RESID 115 (A): H 8.144 8.144 7.949 0.195 RESID 116 (V): N 117.016 117.016 117.727 -0.711 RESID 116 (V): HA 1.934 1.934 3.059 -1.125 RESID 116 (V): CA 65.156 65.156 66.775 -1.619 RESID 116 (V): CB 31.321 31.321 31.494 -0.173 RESID 116 (V): H 7.146 7.146 7.748 -0.602 RESID 117 (E): N 117.013 117.013 117.837 -0.824 RESID 117 (E): HA 4.378 4.378 4.371 0.007 RESID 117 (E): CA 58.845 58.845 59.228 -0.383 RESID 117 (E): CB 28.705 28.705 29.583 -0.878 RESID 117 (E): H 7.965 7.965 8.112 -0.147 RESID 118 (S): N 116.277 116.277 116.382 -0.105 RESID 118 (S): HA 4.548 4.548 4.301 0.247 RESID 118 (S): CA 60.573 60.573 61.292 -0.719 RESID 118 (S): CB 63.655 63.655 62.917 0.738 RESID 118 (S): H 7.557 7.557 7.855 -0.298 RESID 119 (W): N 124.608 124.608 118.756 5.852 RESID 119 (W): HA 5.052 5.052 4.686 0.366 RESID 119 (W): CA 54.686 54.686 55.436 -0.750 RESID 119 (W): CB 28.932 28.932 28.210 0.722 RESID 119 (W): H 7.911 7.911 7.778 0.133 RESID 120 (A): N 122.504 122.504 122.476 0.028 RESID 120 (A): HA 4.818 4.818 4.931 -0.113 RESID 120 (A): CA 51.596 51.596 51.692 -0.096 RESID 120 (A): CB 20.081 20.081 20.011 0.070 RESID 120 (A): H 7.337 7.337 7.534 -0.197 RESID 121 (T): N 117.229 117.229 113.738 3.491 RESID 121 (T): HA 4.390 4.390 4.460 -0.070 RESID 121 (T): CA 61.602 61.602 61.523 0.079 RESID 121 (T): CB 71.370 71.370 70.925 0.445 RESID 121 (T): H 8.772 8.772 8.551 0.221 RESID 122 (L): N 126.611 126.611 127.937 -1.326 RESID 122 (L): HA 4.568 4.568 4.783 -0.215 RESID 122 (L): CA 55.013 55.013 54.208 0.805 RESID 122 (L): CB 42.365 42.365 43.203 -0.838 RESID 122 (L): H 8.559 8.559 8.522 0.037 RESID 123 (L): N 125.983 125.983 128.138 -2.155 RESID 123 (L): HA 4.371 4.371 4.647 -0.276 RESID 123 (L): CA 54.919 54.919 54.071 0.848 RESID 123 (L): CB 42.297 42.297 43.670 -1.373 RESID 123 (L): H 8.501 8.501 9.052 -0.551 RESID 124 (G): N 109.947 109.947 110.443 -0.496 RESID 124 (G): CA 45.300 45.300 45.346 -0.046 RESID 124 (G): H 8.389 8.389 8.805 -0.416 N HA C CA CB H RESID 81 (K): 2.304 0.256 ----- -1.065 0.995 0.643 RESID 82 (V): -4.076 -0.170 ----- -0.100 1.227 0.328 RESID 83 (K): -0.261 -0.259 ----- 0.992 1.639 -0.545 RESID 84 (Q): -2.372 0.593 ----- -1.102 1.743 0.118 RESID 85 (Y): 2.833 0.048 ----- 0.756 -0.352 0.559 RESID 86 (K): 0.882 -0.209 ----- -0.379 -2.453 -0.853 RESID 87 (N): 3.486 -0.780 ----- 0.395 -0.571 0.012 RESID 88 (P): ----- 0.101 ----- -1.166 0.010 ----- RESID 89 (H): 5.153 -0.174 ----- -0.535 -0.825 -0.443 RESID 90 (T): -2.433 0.053 ----- -1.121 0.052 -0.852 RESID 91 (G): 0.967 ----- ----- -0.019 ----- 0.122 RESID 92 (E): 0.640 -0.207 ----- 0.630 1.647 -0.099 RESID 93 (V): 2.152 -0.092 ----- -0.177 -0.816 -0.094 RESID 94 (I): 2.467 0.035 ----- -0.321 0.671 -0.374 RESID 95 (E): 2.828 0.263 ----- -1.326 0.148 -0.066 RESID 96 (T): 0.690 0.213 ----- -0.020 -0.772 0.080 RESID 97 (K): 2.734 0.045 ----- 0.034 1.376 0.564 RESID 98 (G): 2.632 ----- ----- 1.161 ----- 0.992 RESID 99 (G): 1.004 ----- ----- 1.158 ----- 0.521 RESID 100 (N): 2.043 0.345 ----- -1.294 -0.004 0.201 RESID 101 (H): -3.219 -0.088 ----- 1.159 -0.242 -1.050 RESID 102 (K): 3.275 0.010 ----- 0.482 0.676 0.782 RESID 103 (T): 4.805 -0.246 ----- 0.095 -0.467 0.517 RESID 104 (L): 1.217 -0.146 ----- 0.406 0.527 0.132 RESID 105 (K): -1.678 -0.099 ----- 1.799 0.253 0.205 RESID 106 (E): 2.031 0.081 ----- 0.041 -0.364 0.029 RESID 107 (W): 1.751 0.223 ----- -0.238 0.508 0.568 RESID 108 (K): 1.185 -0.187 ----- 1.339 0.397 1.144 RESID 109 (A): -0.301 0.019 ----- 0.004 -0.210 0.090 RESID 110 (K): 1.384 0.197 ----- 0.163 1.071 -0.587 RESID 111 (W): 0.064 ----- ----- ----- -1.528 0.600 RESID 112 (G): 5.339 ----- ----- -0.808 ----- -0.258 RESID 113 (P): ----- -0.171 ----- 1.107 -0.059 ----- RESID 114 (E): -1.642 0.076 ----- 0.001 0.158 -0.127 RESID 115 (A): 0.919 0.054 ----- -0.051 -0.074 0.195 RESID 116 (V): -0.711 -1.125 ----- -1.619 -0.173 -0.602 RESID 117 (E): -0.824 0.007 ----- -0.383 -0.878 -0.147 RESID 118 (S): -0.105 0.247 ----- -0.719 0.738 -0.298 RESID 119 (W): 5.852 0.366 ----- -0.750 0.722 0.133 RESID 120 (A): 0.028 -0.113 ----- -0.096 0.070 -0.197 RESID 121 (T): 3.491 -0.070 ----- 0.079 0.445 0.221 RESID 122 (L): -1.326 -0.215 ----- 0.805 -0.838 0.037 RESID 123 (L): -2.155 -0.276 ----- 0.848 -1.373 -0.551 RESID 124 (G): -0.496 ----- ----- -0.046 ----- -0.416 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 43 Average Difference: -1.025 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 49 Average Difference: -0.049 +/- 0.321 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: 0.794 ppm Count: 44 Average Difference: -0.001 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 40 Average Difference: -0.164 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 43 Average Difference: -0.035 +/- 0.492 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.316 1.603 RESID 80 (R): HA 4.472 4.472 4.267 0.205 RESID 80 (R): CA 55.393 55.393 55.463 -0.070 RESID 80 (R): CB 31.577 31.577 27.948 3.629 RESID 80 (R): H 8.751 8.751 8.490 0.261 RESID 81 (K): N 123.284 123.284 120.879 2.405 RESID 81 (K): HA 4.282 4.282 4.039 0.243 RESID 81 (K): CA 56.114 56.114 57.305 -1.191 RESID 81 (K): CB 33.719 33.719 32.849 0.871 RESID 81 (K): H 8.703 8.703 8.040 0.663 RESID 82 (V): N 122.078 122.078 124.929 -2.851 RESID 82 (V): HA 3.904 3.904 4.171 -0.267 RESID 82 (V): CA 62.794 62.794 62.985 -0.191 RESID 82 (V): CB 32.882 32.882 31.960 0.922 RESID 82 (V): H 8.376 8.376 8.127 0.249 RESID 83 (K): N 127.036 127.036 126.743 0.293 RESID 83 (K): HA 4.746 4.746 5.075 -0.329 RESID 83 (K): CA 55.401 55.401 54.189 1.212 RESID 83 (K): CB 35.848 35.848 35.015 0.833 RESID 83 (K): H 8.499 8.499 9.105 -0.606 RESID 84 (Q): N 123.240 123.240 126.146 -2.906 RESID 84 (Q): HA 5.372 5.372 4.703 0.669 RESID 84 (Q): CA 53.852 53.852 55.294 -1.442 RESID 84 (Q): CB 32.748 32.748 30.787 1.961 RESID 84 (Q): H 8.814 8.814 8.803 0.011 RESID 85 (Y): N 125.877 125.877 122.486 3.391 RESID 85 (Y): HA 5.025 5.025 4.973 0.052 RESID 85 (Y): CA 57.542 57.542 56.703 0.839 RESID 85 (Y): CB 42.055 42.055 42.417 -0.362 RESID 85 (Y): H 9.579 9.579 8.985 0.594 RESID 86 (K): N 123.448 123.448 123.162 0.286 RESID 86 (K): HA 5.099 5.099 5.226 -0.127 RESID 86 (K): CA 54.191 54.191 54.725 -0.534 RESID 86 (K): CB 33.946 33.946 36.056 -2.110 RESID 86 (K): H 7.733 7.733 8.506 -0.773 RESID 87 (N): N 127.092 127.092 124.531 2.561 RESID 87 (N): HA 3.187 3.187 3.825 -0.638 RESID 87 (N): CA 49.455 49.455 49.096 0.360 RESID 87 (N): CB 38.242 38.242 38.880 -0.638 RESID 87 (N): H 8.669 8.669 8.745 -0.076 RESID 88 (P): HA 3.860 3.860 3.911 -0.051 RESID 88 (P): CA 63.261 63.261 64.081 -0.820 RESID 88 (P): CB 31.097 31.097 31.145 -0.048 RESID 89 (H): N 118.187 118.187 115.582 2.605 RESID 89 (H): HA 4.237 4.237 4.413 -0.176 RESID 89 (H): CA 56.813 56.813 57.336 -0.523 RESID 89 (H): CB 29.186 29.186 29.983 -0.797 RESID 89 (H): H 7.542 7.542 8.014 -0.472 RESID 90 (T): N 105.622 105.622 107.969 -2.347 RESID 90 (T): HA 4.459 4.459 4.398 0.061 RESID 90 (T): CA 60.832 60.832 61.948 -1.116 RESID 90 (T): CB 70.893 70.893 70.904 -0.011 RESID 90 (T): H 6.585 6.585 7.406 -0.821 RESID 91 (G): N 112.393 112.393 111.388 1.005 RESID 91 (G): CA 45.465 45.465 45.410 0.055 RESID 91 (G): H 8.089 8.089 8.000 0.089 RESID 92 (E): N 121.128 121.128 120.539 0.589 RESID 92 (E): HA 4.208 4.208 4.484 -0.276 RESID 92 (E): CA 57.273 57.273 56.636 0.637 RESID 92 (E): CB 32.756 32.756 31.013 1.743 RESID 92 (E): H 7.549 7.549 7.651 -0.102 RESID 93 (V): N 122.395 122.395 120.405 1.990 RESID 93 (V): HA 5.442 5.442 5.568 -0.126 RESID 93 (V): CA 60.762 60.762 60.663 0.099 RESID 93 (V): CB 34.914 34.914 35.376 -0.462 RESID 93 (V): H 8.458 8.458 8.569 -0.111 RESID 94 (I): N 123.031 123.031 120.305 2.726 RESID 94 (I): HA 4.737 4.737 4.726 0.011 RESID 94 (I): CA 59.342 59.342 59.828 -0.486 RESID 94 (I): CB 42.292 42.292 41.362 0.930 RESID 94 (I): H 8.896 8.896 9.254 -0.358 RESID 95 (E): N 124.081 124.081 121.183 2.898 RESID 95 (E): HA 5.463 5.463 5.068 0.395 RESID 95 (E): CA 54.679 54.679 56.055 -1.376 RESID 95 (E): CB 32.274 32.274 32.086 0.188 RESID 95 (E): H 8.581 8.581 8.668 -0.087 RESID 96 (T): N 116.312 116.312 115.489 0.823 RESID 96 (T): HA 4.931 4.931 4.723 0.208 RESID 96 (T): CA 59.617 59.617 59.629 -0.012 RESID 96 (T): CB 69.962 69.962 70.760 -0.798 RESID 96 (T): H 8.977 8.977 8.809 0.168 RESID 97 (K): N 126.298 126.298 122.895 3.403 RESID 97 (K): HA 4.780 4.780 4.808 -0.028 RESID 97 (K): CA 56.116 56.116 56.024 0.092 RESID 97 (K): CB 33.954 33.954 32.749 1.205 RESID 97 (K): H 9.100 9.100 8.488 0.612 RESID 98 (G): N 108.761 108.761 106.468 2.293 RESID 98 (G): CA 45.314 45.314 44.231 1.083 RESID 98 (G): H 8.465 8.465 7.452 1.013 RESID 99 (G): N 107.419 107.419 106.709 0.710 RESID 99 (G): CA 45.707 45.707 44.538 1.169 RESID 99 (G): H 8.690 8.690 8.148 0.542 RESID 100 (N): N 121.762 121.762 119.660 2.102 RESID 100 (N): HA 4.779 4.779 4.434 0.345 RESID 100 (N): CA 52.539 52.539 53.820 -1.281 RESID 100 (N): CB 38.242 38.242 38.253 -0.011 RESID 100 (N): H 8.537 8.537 8.341 0.196 RESID 101 (H): N 121.786 121.786 125.357 -3.571 RESID 101 (H): HA 4.649 4.649 4.718 -0.069 RESID 101 (H): CA 56.587 56.587 55.367 1.220 RESID 101 (H): CB 33.122 33.122 33.158 -0.036 RESID 101 (H): H 7.234 7.234 8.197 -0.963 RESID 102 (K): N 129.777 129.777 127.624 2.153 RESID 102 (K): HA 3.843 3.843 3.788 0.055 RESID 102 (K): CA 60.522 60.522 60.599 -0.077 RESID 102 (K): CB 33.003 33.003 32.374 0.629 RESID 102 (K): H 9.197 9.197 8.507 0.690 RESID 103 (T): N 118.704 118.704 113.757 4.947 RESID 103 (T): HA 3.884 3.884 4.106 -0.222 RESID 103 (T): CA 66.117 66.117 65.454 0.663 RESID 103 (T): CB 67.921 67.921 68.484 -0.563 RESID 103 (T): H 8.602 8.602 8.088 0.514 RESID 104 (L): N 123.240 123.240 121.562 1.678 RESID 104 (L): HA 3.378 3.378 3.547 -0.169 RESID 104 (L): CA 58.182 58.182 57.688 0.494 RESID 104 (L): CB 42.054 42.054 41.431 0.623 RESID 104 (L): H 7.993 7.993 7.907 0.086 RESID 105 (K): N 117.437 117.437 118.230 -0.793 RESID 105 (K): HA 3.860 3.860 3.983 -0.123 RESID 105 (K): CA 60.606 60.606 58.962 1.644 RESID 105 (K): CB 32.067 32.067 31.717 0.350 RESID 105 (K): H 8.103 8.103 7.906 0.197 RESID 106 (E): N 122.184 122.184 120.231 1.953 RESID 106 (E): HA 4.175 4.175 4.134 0.041 RESID 106 (E): CA 59.521 59.521 59.462 0.059 RESID 106 (E): CB 29.097 29.097 29.537 -0.440 RESID 106 (E): H 7.678 7.678 7.703 -0.025 RESID 107 (W): N 121.761 121.761 120.089 1.672 RESID 107 (W): HA 5.128 5.128 4.902 0.226 RESID 107 (W): CA 58.667 58.667 58.957 -0.290 RESID 107 (W): CB 29.426 29.426 28.933 0.492 RESID 107 (W): H 9.033 9.033 8.513 0.520 RESID 108 (K): N 120.390 120.390 119.060 1.330 RESID 108 (K): HA 3.720 3.720 3.915 -0.195 RESID 108 (K): CA 60.859 60.859 59.510 1.349 RESID 108 (K): CB 32.579 32.579 32.161 0.417 RESID 108 (K): H 8.918 8.918 7.860 1.058 RESID 109 (A): N 121.975 121.975 122.287 -0.312 RESID 109 (A): HA 4.169 4.169 4.151 0.018 RESID 109 (A): CA 54.668 54.668 54.671 -0.003 RESID 109 (A): CB 18.198 18.198 18.398 -0.201 RESID 109 (A): H 7.911 7.911 7.651 0.260 RESID 110 (K): N 117.982 117.982 116.564 1.418 RESID 110 (K): HA 3.982 3.982 3.792 0.190 RESID 110 (K): CA 58.485 58.485 58.328 0.157 RESID 110 (K): CB 33.449 33.449 32.406 1.043 RESID 110 (K): H 7.555 7.555 8.157 -0.602 RESID 111 (W): N 116.645 116.645 116.654 -0.009 RESID 111 (W): CB 30.375 30.375 31.919 -1.544 RESID 111 (W): H 8.703 8.703 8.103 0.600 RESID 112 (G): N 111.211 111.211 105.821 5.390 RESID 112 (G): CA 43.957 43.957 44.785 -0.828 RESID 112 (G): H 7.544 7.544 7.794 -0.250 RESID 113 (P): HA 3.993 3.993 4.163 -0.170 RESID 113 (P): CA 65.860 65.860 64.727 1.133 RESID 113 (P): CB 32.106 32.106 32.167 -0.061 RESID 114 (E): N 118.172 118.172 119.836 -1.664 RESID 114 (E): HA 3.966 3.966 3.878 0.088 RESID 114 (E): CA 59.912 59.912 59.952 -0.040 RESID 114 (E): CB 28.713 28.713 28.556 0.157 RESID 114 (E): H 8.477 8.477 8.614 -0.137 RESID 115 (A): N 123.454 123.454 122.847 0.607 RESID 115 (A): HA 3.939 3.939 3.907 0.032 RESID 115 (A): CA 54.530 54.530 54.568 -0.038 RESID 115 (A): CB 17.863 17.863 17.871 -0.008 RESID 115 (A): H 8.144 8.144 7.981 0.163 RESID 116 (V): N 117.016 117.016 117.387 -0.371 RESID 116 (V): HA 1.934 1.934 2.910 -0.976 RESID 116 (V): CA 65.156 65.156 66.166 -1.010 RESID 116 (V): CB 31.321 31.321 31.608 -0.287 RESID 116 (V): H 7.146 7.146 7.682 -0.536 RESID 117 (E): N 117.013 117.013 117.936 -0.923 RESID 117 (E): HA 4.378 4.378 4.354 0.024 RESID 117 (E): CA 58.845 58.845 59.278 -0.433 RESID 117 (E): CB 28.705 28.705 29.583 -0.878 RESID 117 (E): H 7.965 7.965 8.157 -0.192 RESID 118 (S): N 116.277 116.277 116.174 0.103 RESID 118 (S): HA 4.548 4.548 4.340 0.208 RESID 118 (S): CA 60.573 60.573 61.279 -0.706 RESID 118 (S): CB 63.655 63.655 62.915 0.740 RESID 118 (S): H 7.557 7.557 7.863 -0.306 RESID 119 (W): N 124.608 124.608 118.827 5.781 RESID 119 (W): HA 5.052 5.052 4.674 0.378 RESID 119 (W): CA 54.686 54.686 55.418 -0.732 RESID 119 (W): CB 28.932 28.932 28.215 0.717 RESID 119 (W): H 7.911 7.911 7.731 0.180 RESID 120 (A): N 122.504 122.504 122.271 0.233 RESID 120 (A): HA 4.818 4.818 4.803 0.015 RESID 120 (A): CA 51.596 51.596 51.938 -0.342 RESID 120 (A): CB 20.081 20.081 19.831 0.250 RESID 120 (A): H 7.337 7.337 7.505 -0.168 RESID 121 (T): N 117.229 117.229 114.094 3.135 RESID 121 (T): HA 4.390 4.390 4.529 -0.139 RESID 121 (T): CA 61.602 61.602 61.623 -0.021 RESID 121 (T): CB 71.370 71.370 71.774 -0.404 RESID 121 (T): H 8.772 8.772 8.538 0.234 RESID 122 (L): N 126.611 126.611 127.683 -1.072 RESID 122 (L): HA 4.568 4.568 4.837 -0.269 RESID 122 (L): CA 55.013 55.013 53.737 1.276 RESID 122 (L): CB 42.365 42.365 43.383 -1.018 RESID 122 (L): H 8.559 8.559 8.419 0.140 RESID 123 (L): N 125.983 125.983 126.685 -0.702 RESID 123 (L): HA 4.371 4.371 4.620 -0.249 RESID 123 (L): CA 54.919 54.919 53.752 1.167 RESID 123 (L): CB 42.297 42.297 43.676 -1.379 RESID 123 (L): H 8.501 8.501 9.067 -0.566 RESID 124 (G): N 109.947 109.947 110.403 -0.456 RESID 124 (G): CA 45.300 45.300 46.054 -0.754 RESID 124 (G): H 8.389 8.389 8.720 -0.331 N HA C CA CB H RESID 81 (K): 2.405 0.243 ----- -1.191 0.871 0.663 RESID 82 (V): -2.851 -0.267 ----- -0.191 0.922 0.249 RESID 83 (K): 0.293 -0.329 ----- 1.212 0.833 -0.606 RESID 84 (Q): -2.906 0.669 ----- -1.442 1.961 0.011 RESID 85 (Y): 3.391 0.052 ----- 0.839 -0.362 0.594 RESID 86 (K): 0.286 -0.127 ----- -0.534 -2.110 -0.773 RESID 87 (N): 2.561 -0.638 ----- 0.360 -0.638 -0.076 RESID 88 (P): ----- -0.051 ----- -0.820 -0.048 ----- RESID 89 (H): 2.605 -0.176 ----- -0.523 -0.797 -0.472 RESID 90 (T): -2.347 0.061 ----- -1.116 -0.011 -0.821 RESID 91 (G): 1.005 ----- ----- 0.055 ----- 0.089 RESID 92 (E): 0.589 -0.276 ----- 0.637 1.743 -0.102 RESID 93 (V): 1.990 -0.126 ----- 0.099 -0.462 -0.111 RESID 94 (I): 2.726 0.011 ----- -0.486 0.930 -0.358 RESID 95 (E): 2.898 0.395 ----- -1.376 0.188 -0.087 RESID 96 (T): 0.823 0.208 ----- -0.012 -0.798 0.168 RESID 97 (K): 3.403 -0.028 ----- 0.092 1.205 0.612 RESID 98 (G): 2.293 ----- ----- 1.083 ----- 1.013 RESID 99 (G): 0.710 ----- ----- 1.169 ----- 0.542 RESID 100 (N): 2.102 0.345 ----- -1.281 -0.011 0.196 RESID 101 (H): -3.571 -0.069 ----- 1.220 -0.036 -0.963 RESID 102 (K): 2.153 0.055 ----- -0.077 0.629 0.690 RESID 103 (T): 4.947 -0.222 ----- 0.663 -0.563 0.514 RESID 104 (L): 1.678 -0.169 ----- 0.494 0.623 0.086 RESID 105 (K): -0.793 -0.123 ----- 1.644 0.350 0.197 RESID 106 (E): 1.953 0.041 ----- 0.059 -0.440 -0.025 RESID 107 (W): 1.672 0.226 ----- -0.290 0.492 0.520 RESID 108 (K): 1.330 -0.195 ----- 1.349 0.417 1.058 RESID 109 (A): -0.312 0.018 ----- -0.003 -0.201 0.260 RESID 110 (K): 1.418 0.190 ----- 0.157 1.043 -0.602 RESID 111 (W): -0.009 ----- ----- ----- -1.544 0.600 RESID 112 (G): 5.390 ----- ----- -0.828 ----- -0.250 RESID 113 (P): ----- -0.170 ----- 1.133 -0.061 ----- RESID 114 (E): -1.664 0.088 ----- -0.040 0.157 -0.137 RESID 115 (A): 0.607 0.032 ----- -0.038 -0.008 0.163 RESID 116 (V): -0.371 -0.976 ----- -1.010 -0.287 -0.536 RESID 117 (E): -0.923 0.024 ----- -0.433 -0.878 -0.192 RESID 118 (S): 0.103 0.208 ----- -0.706 0.740 -0.306 RESID 119 (W): 5.781 0.378 ----- -0.732 0.717 0.180 RESID 120 (A): 0.233 0.015 ----- -0.342 0.250 -0.168 RESID 121 (T): 3.135 -0.139 ----- -0.021 -0.404 0.234 RESID 122 (L): -1.072 -0.269 ----- 1.276 -1.018 0.140 RESID 123 (L): -0.702 -0.249 ----- 1.167 -1.379 -0.566 RESID 124 (G): -0.456 ----- ----- -0.754 ----- -0.331 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 43 Average Difference: -1.026 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 49 Average Difference: -0.052 +/- 0.312 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: 0.822 ppm Count: 44 Average Difference: -0.009 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 40 Average Difference: -0.141 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 43 Average Difference: -0.036 +/- 0.479 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.328 1.591 RESID 80 (R): HA 4.472 4.472 4.229 0.243 RESID 80 (R): CA 55.393 55.393 55.777 -0.384 RESID 80 (R): CB 31.577 31.577 27.831 3.746 RESID 80 (R): H 8.751 8.751 8.637 0.114 RESID 81 (K): N 123.284 123.284 120.835 2.449 RESID 81 (K): HA 4.282 4.282 4.060 0.222 RESID 81 (K): CA 56.114 56.114 57.160 -1.046 RESID 81 (K): CB 33.719 33.719 32.656 1.063 RESID 81 (K): H 8.703 8.703 8.032 0.671 RESID 82 (V): N 122.078 122.078 125.754 -3.676 RESID 82 (V): HA 3.904 3.904 3.977 -0.073 RESID 82 (V): CA 62.794 62.794 63.342 -0.548 RESID 82 (V): CB 32.882 32.882 31.919 0.963 RESID 82 (V): H 8.376 8.376 8.120 0.256 RESID 83 (K): N 127.036 127.036 127.033 0.003 RESID 83 (K): HA 4.746 4.746 5.033 -0.287 RESID 83 (K): CA 55.401 55.401 54.191 1.210 RESID 83 (K): CB 35.848 35.848 34.015 1.833 RESID 83 (K): H 8.499 8.499 8.993 -0.494 RESID 84 (Q): N 123.240 123.240 125.675 -2.435 RESID 84 (Q): HA 5.372 5.372 4.735 0.637 RESID 84 (Q): CA 53.852 53.852 55.007 -1.155 RESID 84 (Q): CB 32.748 32.748 30.899 1.849 RESID 84 (Q): H 8.814 8.814 8.652 0.162 RESID 85 (Y): N 125.877 125.877 123.266 2.611 RESID 85 (Y): HA 5.025 5.025 4.974 0.051 RESID 85 (Y): CA 57.542 57.542 56.786 0.756 RESID 85 (Y): CB 42.055 42.055 42.385 -0.330 RESID 85 (Y): H 9.579 9.579 8.990 0.589 RESID 86 (K): N 123.448 123.448 123.144 0.304 RESID 86 (K): HA 5.099 5.099 5.239 -0.140 RESID 86 (K): CA 54.191 54.191 54.717 -0.526 RESID 86 (K): CB 33.946 33.946 36.014 -2.068 RESID 86 (K): H 7.733 7.733 8.619 -0.886 RESID 87 (N): N 127.092 127.092 124.368 2.724 RESID 87 (N): HA 3.187 3.187 3.792 -0.605 RESID 87 (N): CA 49.455 49.455 49.010 0.445 RESID 87 (N): CB 38.242 38.242 38.890 -0.648 RESID 87 (N): H 8.669 8.669 8.758 -0.089 RESID 88 (P): HA 3.860 3.860 3.925 -0.065 RESID 88 (P): CA 63.261 63.261 64.067 -0.806 RESID 88 (P): CB 31.097 31.097 31.159 -0.062 RESID 89 (H): N 118.187 118.187 115.567 2.620 RESID 89 (H): HA 4.237 4.237 4.436 -0.199 RESID 89 (H): CA 56.813 56.813 57.329 -0.516 RESID 89 (H): CB 29.186 29.186 30.185 -0.999 RESID 89 (H): H 7.542 7.542 8.025 -0.483 RESID 90 (T): N 105.622 105.622 108.218 -2.596 RESID 90 (T): HA 4.459 4.459 4.362 0.097 RESID 90 (T): CA 60.832 60.832 62.153 -1.321 RESID 90 (T): CB 70.893 70.893 71.668 -0.775 RESID 90 (T): H 6.585 6.585 7.431 -0.846 RESID 91 (G): N 112.393 112.393 112.030 0.363 RESID 91 (G): CA 45.465 45.465 45.334 0.131 RESID 91 (G): H 8.089 8.089 8.075 0.014 RESID 92 (E): N 121.128 121.128 120.903 0.225 RESID 92 (E): HA 4.208 4.208 4.536 -0.328 RESID 92 (E): CA 57.273 57.273 56.571 0.702 RESID 92 (E): CB 32.756 32.756 31.423 1.333 RESID 92 (E): H 7.549 7.549 7.792 -0.243 RESID 93 (V): N 122.395 122.395 119.270 3.125 RESID 93 (V): HA 5.442 5.442 5.541 -0.099 RESID 93 (V): CA 60.762 60.762 60.984 -0.222 RESID 93 (V): CB 34.914 34.914 35.535 -0.621 RESID 93 (V): H 8.458 8.458 8.562 -0.104 RESID 94 (I): N 123.031 123.031 120.486 2.545 RESID 94 (I): HA 4.737 4.737 4.685 0.052 RESID 94 (I): CA 59.342 59.342 59.636 -0.294 RESID 94 (I): CB 42.292 42.292 41.614 0.678 RESID 94 (I): H 8.896 8.896 9.220 -0.324 RESID 95 (E): N 124.081 124.081 121.286 2.795 RESID 95 (E): HA 5.463 5.463 5.121 0.342 RESID 95 (E): CA 54.679 54.679 55.988 -1.309 RESID 95 (E): CB 32.274 32.274 32.067 0.207 RESID 95 (E): H 8.581 8.581 8.644 -0.063 RESID 96 (T): N 116.312 116.312 115.856 0.456 RESID 96 (T): HA 4.931 4.931 4.669 0.262 RESID 96 (T): CA 59.617 59.617 59.617 -0.000 RESID 96 (T): CB 69.962 69.962 70.627 -0.666 RESID 96 (T): H 8.977 8.977 8.833 0.144 RESID 97 (K): N 126.298 126.298 123.888 2.410 RESID 97 (K): HA 4.780 4.780 4.687 0.093 RESID 97 (K): CA 56.116 56.116 55.985 0.131 RESID 97 (K): CB 33.954 33.954 32.440 1.514 RESID 97 (K): H 9.100 9.100 8.475 0.625 RESID 98 (G): N 108.761 108.761 106.418 2.343 RESID 98 (G): CA 45.314 45.314 44.202 1.112 RESID 98 (G): H 8.465 8.465 7.468 0.997 RESID 99 (G): N 107.419 107.419 106.325 1.094 RESID 99 (G): CA 45.707 45.707 44.602 1.105 RESID 99 (G): H 8.690 8.690 8.182 0.508 RESID 100 (N): N 121.762 121.762 119.687 2.075 RESID 100 (N): HA 4.779 4.779 4.439 0.340 RESID 100 (N): CA 52.539 52.539 53.825 -1.286 RESID 100 (N): CB 38.242 38.242 38.217 0.025 RESID 100 (N): H 8.537 8.537 8.343 0.194 RESID 101 (H): N 121.786 121.786 125.210 -3.424 RESID 101 (H): HA 4.649 4.649 4.728 -0.079 RESID 101 (H): CA 56.587 56.587 55.442 1.145 RESID 101 (H): CB 33.122 33.122 33.234 -0.112 RESID 101 (H): H 7.234 7.234 8.238 -1.004 RESID 102 (K): N 129.777 129.777 127.078 2.699 RESID 102 (K): HA 3.843 3.843 3.806 0.037 RESID 102 (K): CA 60.522 60.522 60.249 0.273 RESID 102 (K): CB 33.003 33.003 32.389 0.614 RESID 102 (K): H 9.197 9.197 8.442 0.755 RESID 103 (T): N 118.704 118.704 113.496 5.208 RESID 103 (T): HA 3.884 3.884 4.113 -0.229 RESID 103 (T): CA 66.117 66.117 66.009 0.108 RESID 103 (T): CB 67.921 67.921 68.122 -0.201 RESID 103 (T): H 8.602 8.602 8.102 0.500 RESID 104 (L): N 123.240 123.240 121.475 1.765 RESID 104 (L): HA 3.378 3.378 3.604 -0.226 RESID 104 (L): CA 58.182 58.182 57.531 0.651 RESID 104 (L): CB 42.054 42.054 41.536 0.518 RESID 104 (L): H 7.993 7.993 7.780 0.213 RESID 105 (K): N 117.437 117.437 119.214 -1.777 RESID 105 (K): HA 3.860 3.860 3.961 -0.101 RESID 105 (K): CA 60.606 60.606 58.840 1.766 RESID 105 (K): CB 32.067 32.067 31.835 0.232 RESID 105 (K): H 8.103 8.103 7.830 0.273 RESID 106 (E): N 122.184 122.184 120.161 2.023 RESID 106 (E): HA 4.175 4.175 4.099 0.076 RESID 106 (E): CA 59.521 59.521 59.498 0.023 RESID 106 (E): CB 29.097 29.097 29.486 -0.390 RESID 106 (E): H 7.678 7.678 7.665 0.013 RESID 107 (W): N 121.761 121.761 120.075 1.686 RESID 107 (W): HA 5.128 5.128 4.917 0.211 RESID 107 (W): CA 58.667 58.667 58.986 -0.319 RESID 107 (W): CB 29.426 29.426 28.958 0.468 RESID 107 (W): H 9.033 9.033 8.541 0.492 RESID 108 (K): N 120.390 120.390 119.077 1.313 RESID 108 (K): HA 3.720 3.720 3.911 -0.191 RESID 108 (K): CA 60.859 60.859 59.504 1.355 RESID 108 (K): CB 32.579 32.579 32.189 0.390 RESID 108 (K): H 8.918 8.918 7.892 1.026 RESID 109 (A): N 121.975 121.975 122.404 -0.429 RESID 109 (A): HA 4.169 4.169 4.171 -0.002 RESID 109 (A): CA 54.668 54.668 54.637 0.031 RESID 109 (A): CB 18.198 18.198 18.424 -0.226 RESID 109 (A): H 7.911 7.911 7.808 0.103 RESID 110 (K): N 117.982 117.982 116.769 1.213 RESID 110 (K): HA 3.982 3.982 3.797 0.184 RESID 110 (K): CA 58.485 58.485 58.410 0.075 RESID 110 (K): CB 33.449 33.449 32.402 1.047 RESID 110 (K): H 7.555 7.555 8.241 -0.686 RESID 111 (W): N 116.645 116.645 116.535 0.110 RESID 111 (W): CB 30.375 30.375 31.927 -1.552 RESID 111 (W): H 8.703 8.703 8.081 0.622 RESID 112 (G): N 111.211 111.211 105.923 5.288 RESID 112 (G): CA 43.957 43.957 44.745 -0.788 RESID 112 (G): H 7.544 7.544 7.817 -0.273 RESID 113 (P): HA 3.993 3.993 4.137 -0.144 RESID 113 (P): CA 65.860 65.860 64.785 1.075 RESID 113 (P): CB 32.106 32.106 32.154 -0.048 RESID 114 (E): N 118.172 118.172 120.077 -1.905 RESID 114 (E): HA 3.966 3.966 3.903 0.063 RESID 114 (E): CA 59.912 59.912 59.785 0.127 RESID 114 (E): CB 28.713 28.713 28.598 0.115 RESID 114 (E): H 8.477 8.477 8.631 -0.154 RESID 115 (A): N 123.454 123.454 122.152 1.302 RESID 115 (A): HA 3.939 3.939 3.901 0.038 RESID 115 (A): CA 54.530 54.530 54.506 0.024 RESID 115 (A): CB 17.863 17.863 17.996 -0.133 RESID 115 (A): H 8.144 8.144 7.829 0.315 RESID 116 (V): N 117.016 117.016 117.618 -0.602 RESID 116 (V): HA 1.934 1.934 2.878 -0.944 RESID 116 (V): CA 65.156 65.156 66.780 -1.624 RESID 116 (V): CB 31.321 31.321 31.553 -0.232 RESID 116 (V): H 7.146 7.146 7.659 -0.513 RESID 117 (E): N 117.013 117.013 117.719 -0.706 RESID 117 (E): HA 4.378 4.378 4.298 0.080 RESID 117 (E): CA 58.845 58.845 59.007 -0.162 RESID 117 (E): CB 28.705 28.705 29.480 -0.775 RESID 117 (E): H 7.965 7.965 8.178 -0.213 RESID 118 (S): N 116.277 116.277 115.863 0.414 RESID 118 (S): HA 4.548 4.548 4.276 0.272 RESID 118 (S): CA 60.573 60.573 60.848 -0.275 RESID 118 (S): CB 63.655 63.655 63.123 0.532 RESID 118 (S): H 7.557 7.557 7.621 -0.064 RESID 119 (W): N 124.608 124.608 119.517 5.091 RESID 119 (W): HA 5.052 5.052 4.663 0.389 RESID 119 (W): CA 54.686 54.686 56.115 -1.429 RESID 119 (W): CB 28.932 28.932 28.560 0.372 RESID 119 (W): H 7.911 7.911 7.688 0.223 RESID 120 (A): N 122.504 122.504 122.237 0.267 RESID 120 (A): HA 4.818 4.818 4.889 -0.071 RESID 120 (A): CA 51.596 51.596 51.832 -0.236 RESID 120 (A): CB 20.081 20.081 20.056 0.025 RESID 120 (A): H 7.337 7.337 7.496 -0.159 RESID 121 (T): N 117.229 117.229 113.744 3.485 RESID 121 (T): HA 4.390 4.390 4.510 -0.120 RESID 121 (T): CA 61.602 61.602 61.832 -0.230 RESID 121 (T): CB 71.370 71.370 71.535 -0.165 RESID 121 (T): H 8.772 8.772 8.677 0.095 RESID 122 (L): N 126.611 126.611 127.667 -1.056 RESID 122 (L): HA 4.568 4.568 4.923 -0.355 RESID 122 (L): CA 55.013 55.013 53.626 1.387 RESID 122 (L): CB 42.365 42.365 43.324 -0.959 RESID 122 (L): H 8.559 8.559 8.537 0.022 RESID 123 (L): N 125.983 125.983 127.083 -1.100 RESID 123 (L): HA 4.371 4.371 4.739 -0.368 RESID 123 (L): CA 54.919 54.919 53.169 1.750 RESID 123 (L): CB 42.297 42.297 45.411 -3.114 RESID 123 (L): H 8.501 8.501 9.009 -0.508 RESID 124 (G): N 109.947 109.947 107.352 2.595 RESID 124 (G): CA 45.300 45.300 45.367 -0.067 RESID 124 (G): H 8.389 8.389 8.353 0.036 N HA C CA CB H RESID 81 (K): 2.449 0.222 ----- -1.046 1.063 0.671 RESID 82 (V): -3.676 -0.073 ----- -0.548 0.963 0.256 RESID 83 (K): 0.003 -0.287 ----- 1.210 1.833 -0.494 RESID 84 (Q): -2.435 0.637 ----- -1.155 1.849 0.162 RESID 85 (Y): 2.611 0.051 ----- 0.756 -0.330 0.589 RESID 86 (K): 0.304 -0.140 ----- -0.526 -2.068 -0.886 RESID 87 (N): 2.724 -0.605 ----- 0.445 -0.648 -0.089 RESID 88 (P): ----- -0.065 ----- -0.806 -0.062 ----- RESID 89 (H): 2.620 -0.199 ----- -0.516 -0.999 -0.483 RESID 90 (T): -2.596 0.097 ----- -1.321 -0.775 -0.846 RESID 91 (G): 0.363 ----- ----- 0.131 ----- 0.014 RESID 92 (E): 0.225 -0.328 ----- 0.702 1.333 -0.243 RESID 93 (V): 3.125 -0.099 ----- -0.222 -0.621 -0.104 RESID 94 (I): 2.545 0.052 ----- -0.294 0.678 -0.324 RESID 95 (E): 2.795 0.342 ----- -1.309 0.207 -0.063 RESID 96 (T): 0.456 0.262 ----- -0.000 -0.666 0.144 RESID 97 (K): 2.410 0.093 ----- 0.131 1.514 0.625 RESID 98 (G): 2.343 ----- ----- 1.112 ----- 0.997 RESID 99 (G): 1.094 ----- ----- 1.105 ----- 0.508 RESID 100 (N): 2.075 0.340 ----- -1.286 0.025 0.194 RESID 101 (H): -3.424 -0.079 ----- 1.145 -0.112 -1.004 RESID 102 (K): 2.699 0.037 ----- 0.273 0.614 0.755 RESID 103 (T): 5.208 -0.229 ----- 0.108 -0.201 0.500 RESID 104 (L): 1.765 -0.226 ----- 0.651 0.518 0.213 RESID 105 (K): -1.777 -0.101 ----- 1.766 0.232 0.273 RESID 106 (E): 2.023 0.076 ----- 0.023 -0.390 0.013 RESID 107 (W): 1.686 0.211 ----- -0.319 0.468 0.492 RESID 108 (K): 1.313 -0.191 ----- 1.355 0.390 1.026 RESID 109 (A): -0.429 -0.002 ----- 0.031 -0.226 0.103 RESID 110 (K): 1.213 0.184 ----- 0.075 1.047 -0.686 RESID 111 (W): 0.110 ----- ----- ----- -1.552 0.622 RESID 112 (G): 5.288 ----- ----- -0.788 ----- -0.273 RESID 113 (P): ----- -0.144 ----- 1.075 -0.048 ----- RESID 114 (E): -1.905 0.063 ----- 0.127 0.115 -0.154 RESID 115 (A): 1.302 0.038 ----- 0.024 -0.133 0.315 RESID 116 (V): -0.602 -0.944 ----- -1.624 -0.232 -0.513 RESID 117 (E): -0.706 0.080 ----- -0.162 -0.775 -0.213 RESID 118 (S): 0.414 0.272 ----- -0.275 0.532 -0.064 RESID 119 (W): 5.091 0.389 ----- -1.429 0.372 0.223 RESID 120 (A): 0.267 -0.071 ----- -0.236 0.025 -0.159 RESID 121 (T): 3.485 -0.120 ----- -0.230 -0.165 0.095 RESID 122 (L): -1.056 -0.355 ----- 1.387 -0.959 0.022 RESID 123 (L): -1.100 -0.368 ----- 1.750 -3.114 -0.508 RESID 124 (G): 2.595 ----- ----- -0.067 ----- 0.036 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 43 Average Difference: -1.035 +/- 2.157 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 49 Average Difference: -0.051 +/- 0.309 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: 0.867 ppm Count: 44 Average Difference: -0.019 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 40 Average Difference: -0.086 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 43 Average Difference: -0.043 +/- 0.479 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.509 1.410 RESID 80 (R): HA 4.472 4.472 4.211 0.261 RESID 80 (R): CA 55.393 55.393 55.701 -0.308 RESID 80 (R): CB 31.577 31.577 27.949 3.628 RESID 80 (R): H 8.751 8.751 8.489 0.262 RESID 81 (K): N 123.284 123.284 120.757 2.527 RESID 81 (K): HA 4.282 4.282 4.029 0.253 RESID 81 (K): CA 56.114 56.114 57.012 -0.898 RESID 81 (K): CB 33.719 33.719 32.643 1.076 RESID 81 (K): H 8.703 8.703 7.989 0.714 RESID 82 (V): N 122.078 122.078 125.765 -3.687 RESID 82 (V): HA 3.904 3.904 4.098 -0.194 RESID 82 (V): CA 62.794 62.794 62.867 -0.073 RESID 82 (V): CB 32.882 32.882 31.763 1.119 RESID 82 (V): H 8.376 8.376 8.082 0.294 RESID 83 (K): N 127.036 127.036 127.087 -0.051 RESID 83 (K): HA 4.746 4.746 5.033 -0.287 RESID 83 (K): CA 55.401 55.401 54.384 1.017 RESID 83 (K): CB 35.848 35.848 34.382 1.466 RESID 83 (K): H 8.499 8.499 9.043 -0.544 RESID 84 (Q): N 123.240 123.240 125.543 -2.303 RESID 84 (Q): HA 5.372 5.372 4.796 0.576 RESID 84 (Q): CA 53.852 53.852 54.939 -1.087 RESID 84 (Q): CB 32.748 32.748 31.029 1.719 RESID 84 (Q): H 8.814 8.814 8.688 0.126 RESID 85 (Y): N 125.877 125.877 122.888 2.989 RESID 85 (Y): HA 5.025 5.025 4.994 0.031 RESID 85 (Y): CA 57.542 57.542 56.755 0.786 RESID 85 (Y): CB 42.055 42.055 42.461 -0.406 RESID 85 (Y): H 9.579 9.579 9.002 0.577 RESID 86 (K): N 123.448 123.448 122.485 0.963 RESID 86 (K): HA 5.099 5.099 5.295 -0.196 RESID 86 (K): CA 54.191 54.191 54.621 -0.430 RESID 86 (K): CB 33.946 33.946 36.344 -2.398 RESID 86 (K): H 7.733 7.733 8.647 -0.914 RESID 87 (N): N 127.092 127.092 123.671 3.421 RESID 87 (N): HA 3.187 3.187 3.900 -0.713 RESID 87 (N): CA 49.455 49.455 49.019 0.436 RESID 87 (N): CB 38.242 38.242 38.811 -0.569 RESID 87 (N): H 8.669 8.669 8.638 0.031 RESID 88 (P): HA 3.860 3.860 3.762 0.098 RESID 88 (P): CA 63.261 63.261 64.412 -1.151 RESID 88 (P): CB 31.097 31.097 31.105 -0.008 RESID 89 (H): N 118.187 118.187 113.166 5.021 RESID 89 (H): HA 4.237 4.237 4.431 -0.194 RESID 89 (H): CA 56.813 56.813 57.426 -0.613 RESID 89 (H): CB 29.186 29.186 30.224 -1.038 RESID 89 (H): H 7.542 7.542 7.976 -0.434 RESID 90 (T): N 105.622 105.622 108.245 -2.623 RESID 90 (T): HA 4.459 4.459 4.374 0.085 RESID 90 (T): CA 60.832 60.832 62.092 -1.260 RESID 90 (T): CB 70.893 70.893 71.476 -0.583 RESID 90 (T): H 6.585 6.585 7.432 -0.847 RESID 91 (G): N 112.393 112.393 112.536 -0.143 RESID 91 (G): CA 45.465 45.465 45.495 -0.030 RESID 91 (G): H 8.089 8.089 8.009 0.080 RESID 92 (E): N 121.128 121.128 120.408 0.720 RESID 92 (E): HA 4.208 4.208 4.427 -0.219 RESID 92 (E): CA 57.273 57.273 56.567 0.706 RESID 92 (E): CB 32.756 32.756 31.146 1.610 RESID 92 (E): H 7.549 7.549 7.630 -0.081 RESID 93 (V): N 122.395 122.395 120.172 2.223 RESID 93 (V): HA 5.442 5.442 5.527 -0.086 RESID 93 (V): CA 60.762 60.762 60.938 -0.176 RESID 93 (V): CB 34.914 34.914 35.717 -0.803 RESID 93 (V): H 8.458 8.458 8.551 -0.093 RESID 94 (I): N 123.031 123.031 120.434 2.597 RESID 94 (I): HA 4.737 4.737 4.702 0.035 RESID 94 (I): CA 59.342 59.342 59.659 -0.317 RESID 94 (I): CB 42.292 42.292 41.610 0.682 RESID 94 (I): H 8.896 8.896 9.253 -0.357 RESID 95 (E): N 124.081 124.081 121.314 2.767 RESID 95 (E): HA 5.463 5.463 5.212 0.251 RESID 95 (E): CA 54.679 54.679 55.930 -1.251 RESID 95 (E): CB 32.274 32.274 32.321 -0.047 RESID 95 (E): H 8.581 8.581 8.703 -0.122 RESID 96 (T): N 116.312 116.312 116.604 -0.292 RESID 96 (T): HA 4.931 4.931 4.696 0.235 RESID 96 (T): CA 59.617 59.617 59.855 -0.238 RESID 96 (T): CB 69.962 69.962 71.076 -1.114 RESID 96 (T): H 8.977 8.977 8.788 0.189 RESID 97 (K): N 126.298 126.298 123.659 2.639 RESID 97 (K): HA 4.780 4.780 4.740 0.040 RESID 97 (K): CA 56.116 56.116 55.856 0.260 RESID 97 (K): CB 33.954 33.954 32.570 1.384 RESID 97 (K): H 9.100 9.100 8.442 0.658 RESID 98 (G): N 108.761 108.761 106.543 2.218 RESID 98 (G): CA 45.314 45.314 44.201 1.113 RESID 98 (G): H 8.465 8.465 7.481 0.984 RESID 99 (G): N 107.419 107.419 106.523 0.896 RESID 99 (G): CA 45.707 45.707 44.550 1.157 RESID 99 (G): H 8.690 8.690 8.160 0.530 RESID 100 (N): N 121.762 121.762 119.678 2.084 RESID 100 (N): HA 4.779 4.779 4.438 0.341 RESID 100 (N): CA 52.539 52.539 53.824 -1.285 RESID 100 (N): CB 38.242 38.242 38.223 0.019 RESID 100 (N): H 8.537 8.537 8.343 0.194 RESID 101 (H): N 121.786 121.786 125.244 -3.458 RESID 101 (H): HA 4.649 4.649 4.732 -0.083 RESID 101 (H): CA 56.587 56.587 55.443 1.144 RESID 101 (H): CB 33.122 33.122 33.231 -0.109 RESID 101 (H): H 7.234 7.234 8.233 -0.999 RESID 102 (K): N 129.777 129.777 126.964 2.813 RESID 102 (K): HA 3.843 3.843 3.819 0.024 RESID 102 (K): CA 60.522 60.522 60.155 0.367 RESID 102 (K): CB 33.003 33.003 32.334 0.669 RESID 102 (K): H 9.197 9.197 8.493 0.704 RESID 103 (T): N 118.704 118.704 113.848 4.856 RESID 103 (T): HA 3.884 3.884 4.004 -0.120 RESID 103 (T): CA 66.117 66.117 66.120 -0.003 RESID 103 (T): CB 67.921 67.921 68.293 -0.372 RESID 103 (T): H 8.602 8.602 8.108 0.494 RESID 104 (L): N 123.240 123.240 122.203 1.037 RESID 104 (L): HA 3.378 3.378 3.577 -0.199 RESID 104 (L): CA 58.182 58.182 57.724 0.458 RESID 104 (L): CB 42.054 42.054 41.500 0.554 RESID 104 (L): H 7.993 7.993 7.827 0.166 RESID 105 (K): N 117.437 117.437 119.222 -1.785 RESID 105 (K): HA 3.860 3.860 3.973 -0.113 RESID 105 (K): CA 60.606 60.606 58.881 1.725 RESID 105 (K): CB 32.067 32.067 31.788 0.279 RESID 105 (K): H 8.103 8.103 7.888 0.215 RESID 106 (E): N 122.184 122.184 119.917 2.267 RESID 106 (E): HA 4.175 4.175 4.126 0.049 RESID 106 (E): CA 59.521 59.521 59.672 -0.151 RESID 106 (E): CB 29.097 29.097 29.308 -0.211 RESID 106 (E): H 7.678 7.678 7.675 0.003 RESID 107 (W): N 121.761 121.761 120.185 1.576 RESID 107 (W): HA 5.128 5.128 4.905 0.223 RESID 107 (W): CA 58.667 58.667 59.133 -0.466 RESID 107 (W): CB 29.426 29.426 28.737 0.689 RESID 107 (W): H 9.033 9.033 8.551 0.482 RESID 108 (K): N 120.390 120.390 119.038 1.352 RESID 108 (K): HA 3.720 3.720 3.911 -0.191 RESID 108 (K): CA 60.859 60.859 59.480 1.379 RESID 108 (K): CB 32.579 32.579 32.177 0.402 RESID 108 (K): H 8.918 8.918 7.861 1.057 RESID 109 (A): N 121.975 121.975 122.446 -0.471 RESID 109 (A): HA 4.169 4.169 4.157 0.012 RESID 109 (A): CA 54.668 54.668 54.658 0.010 RESID 109 (A): CB 18.198 18.198 18.412 -0.214 RESID 109 (A): H 7.911 7.911 7.854 0.057 RESID 110 (K): N 117.982 117.982 116.647 1.335 RESID 110 (K): HA 3.982 3.982 3.791 0.191 RESID 110 (K): CA 58.485 58.485 58.359 0.126 RESID 110 (K): CB 33.449 33.449 32.386 1.063 RESID 110 (K): H 7.555 7.555 8.146 -0.591 RESID 111 (W): N 116.645 116.645 116.592 0.053 RESID 111 (W): CB 30.375 30.375 31.898 -1.524 RESID 111 (W): H 8.703 8.703 8.065 0.638 RESID 112 (G): N 111.211 111.211 105.902 5.309 RESID 112 (G): CA 43.957 43.957 44.754 -0.797 RESID 112 (G): H 7.544 7.544 7.826 -0.282 RESID 113 (P): HA 3.993 3.993 4.153 -0.160 RESID 113 (P): CA 65.860 65.860 64.779 1.081 RESID 113 (P): CB 32.106 32.106 32.165 -0.059 RESID 114 (E): N 118.172 118.172 120.108 -1.936 RESID 114 (E): HA 3.966 3.966 3.901 0.065 RESID 114 (E): CA 59.912 59.912 59.799 0.113 RESID 114 (E): CB 28.713 28.713 28.593 0.120 RESID 114 (E): H 8.477 8.477 8.627 -0.150 RESID 115 (A): N 123.454 123.454 122.684 0.770 RESID 115 (A): HA 3.939 3.939 3.877 0.062 RESID 115 (A): CA 54.530 54.530 54.566 -0.035 RESID 115 (A): CB 17.863 17.863 17.865 -0.002 RESID 115 (A): H 8.144 8.144 7.896 0.248 RESID 116 (V): N 117.016 117.016 117.242 -0.226 RESID 116 (V): HA 1.934 1.934 3.069 -1.135 RESID 116 (V): CA 65.156 65.156 66.185 -1.029 RESID 116 (V): CB 31.321 31.321 31.149 0.172 RESID 116 (V): H 7.146 7.146 7.672 -0.526 RESID 117 (E): N 117.013 117.013 117.875 -0.862 RESID 117 (E): HA 4.378 4.378 4.344 0.034 RESID 117 (E): CA 58.845 58.845 58.951 -0.106 RESID 117 (E): CB 28.705 28.705 29.553 -0.848 RESID 117 (E): H 7.965 7.965 8.237 -0.272 RESID 118 (S): N 116.277 116.277 115.869 0.408 RESID 118 (S): HA 4.548 4.548 4.278 0.270 RESID 118 (S): CA 60.573 60.573 60.859 -0.286 RESID 118 (S): CB 63.655 63.655 63.120 0.535 RESID 118 (S): H 7.557 7.557 7.646 -0.089 RESID 119 (W): N 124.608 124.608 119.488 5.120 RESID 119 (W): HA 5.052 5.052 4.681 0.371 RESID 119 (W): CA 54.686 54.686 56.047 -1.361 RESID 119 (W): CB 28.932 28.932 28.551 0.381 RESID 119 (W): H 7.911 7.911 7.697 0.214 RESID 120 (A): N 122.504 122.504 122.272 0.232 RESID 120 (A): HA 4.818 4.818 4.892 -0.074 RESID 120 (A): CA 51.596 51.596 51.825 -0.229 RESID 120 (A): CB 20.081 20.081 20.095 -0.014 RESID 120 (A): H 7.337 7.337 7.526 -0.189 RESID 121 (T): N 117.229 117.229 113.636 3.593 RESID 121 (T): HA 4.390 4.390 4.512 -0.122 RESID 121 (T): CA 61.602 61.602 61.850 -0.248 RESID 121 (T): CB 71.370 71.370 71.581 -0.211 RESID 121 (T): H 8.772 8.772 8.673 0.099 RESID 122 (L): N 126.611 126.611 127.362 -0.751 RESID 122 (L): HA 4.568 4.568 4.941 -0.373 RESID 122 (L): CA 55.013 55.013 53.553 1.460 RESID 122 (L): CB 42.365 42.365 43.671 -1.306 RESID 122 (L): H 8.559 8.559 8.536 0.023 RESID 123 (L): N 125.983 125.983 126.535 -0.552 RESID 123 (L): HA 4.371 4.371 4.707 -0.336 RESID 123 (L): CA 54.919 54.919 53.760 1.159 RESID 123 (L): CB 42.297 42.297 43.996 -1.699 RESID 123 (L): H 8.501 8.501 9.081 -0.580 RESID 124 (G): N 109.947 109.947 110.214 -0.267 RESID 124 (G): CA 45.300 45.300 46.250 -0.950 RESID 124 (G): H 8.389 8.389 8.790 -0.401 N HA C CA CB H RESID 81 (K): 2.527 0.253 ----- -0.898 1.076 0.714 RESID 82 (V): -3.687 -0.194 ----- -0.073 1.119 0.294 RESID 83 (K): -0.051 -0.287 ----- 1.017 1.466 -0.544 RESID 84 (Q): -2.303 0.576 ----- -1.087 1.719 0.126 RESID 85 (Y): 2.989 0.031 ----- 0.786 -0.406 0.577 RESID 86 (K): 0.963 -0.196 ----- -0.430 -2.398 -0.914 RESID 87 (N): 3.421 -0.713 ----- 0.436 -0.569 0.031 RESID 88 (P): ----- 0.098 ----- -1.151 -0.008 ----- RESID 89 (H): 5.021 -0.194 ----- -0.613 -1.038 -0.434 RESID 90 (T): -2.623 0.085 ----- -1.260 -0.583 -0.847 RESID 91 (G): -0.143 ----- ----- -0.030 ----- 0.080 RESID 92 (E): 0.720 -0.219 ----- 0.706 1.610 -0.081 RESID 93 (V): 2.223 -0.086 ----- -0.176 -0.803 -0.093 RESID 94 (I): 2.597 0.035 ----- -0.317 0.682 -0.357 RESID 95 (E): 2.767 0.251 ----- -1.251 -0.047 -0.122 RESID 96 (T): -0.292 0.235 ----- -0.238 -1.114 0.189 RESID 97 (K): 2.639 0.040 ----- 0.260 1.384 0.658 RESID 98 (G): 2.218 ----- ----- 1.113 ----- 0.984 RESID 99 (G): 0.896 ----- ----- 1.157 ----- 0.530 RESID 100 (N): 2.084 0.341 ----- -1.285 0.019 0.194 RESID 101 (H): -3.458 -0.083 ----- 1.144 -0.109 -0.999 RESID 102 (K): 2.813 0.024 ----- 0.367 0.669 0.704 RESID 103 (T): 4.856 -0.120 ----- -0.003 -0.372 0.494 RESID 104 (L): 1.037 -0.199 ----- 0.458 0.554 0.166 RESID 105 (K): -1.785 -0.113 ----- 1.725 0.279 0.215 RESID 106 (E): 2.267 0.049 ----- -0.151 -0.211 0.003 RESID 107 (W): 1.576 0.223 ----- -0.466 0.689 0.482 RESID 108 (K): 1.352 -0.191 ----- 1.379 0.402 1.057 RESID 109 (A): -0.471 0.012 ----- 0.010 -0.214 0.057 RESID 110 (K): 1.335 0.191 ----- 0.126 1.063 -0.591 RESID 111 (W): 0.053 ----- ----- ----- -1.524 0.638 RESID 112 (G): 5.309 ----- ----- -0.797 ----- -0.282 RESID 113 (P): ----- -0.160 ----- 1.081 -0.059 ----- RESID 114 (E): -1.936 0.065 ----- 0.113 0.120 -0.150 RESID 115 (A): 0.770 0.062 ----- -0.035 -0.002 0.248 RESID 116 (V): -0.226 -1.135 ----- -1.029 0.172 -0.526 RESID 117 (E): -0.862 0.034 ----- -0.106 -0.848 -0.272 RESID 118 (S): 0.408 0.270 ----- -0.286 0.535 -0.089 RESID 119 (W): 5.120 0.371 ----- -1.361 0.381 0.214 RESID 120 (A): 0.232 -0.074 ----- -0.229 -0.014 -0.189 RESID 121 (T): 3.593 -0.122 ----- -0.248 -0.211 0.099 RESID 122 (L): -0.751 -0.373 ----- 1.460 -1.306 0.023 RESID 123 (L): -0.552 -0.336 ----- 1.159 -1.699 -0.580 RESID 124 (G): -0.267 ----- ----- -0.950 ----- -0.401 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 43 Average Difference: -1.018 +/- 2.215 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 49 Average Difference: -0.044 +/- 0.322 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: 0.826 ppm Count: 44 Average Difference: 0.006 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 40 Average Difference: -0.101 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 43 Average Difference: -0.037 +/- 0.487 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.358 1.561 RESID 80 (R): HA 4.472 4.472 4.244 0.228 RESID 80 (R): CA 55.393 55.393 55.407 -0.014 RESID 80 (R): CB 31.577 31.577 27.948 3.630 RESID 80 (R): H 8.751 8.751 8.467 0.284 RESID 81 (K): N 123.284 123.284 120.984 2.300 RESID 81 (K): HA 4.282 4.282 4.057 0.225 RESID 81 (K): CA 56.114 56.114 57.178 -1.064 RESID 81 (K): CB 33.719 33.719 32.704 1.015 RESID 81 (K): H 8.703 8.703 8.112 0.591 RESID 82 (V): N 122.078 122.078 126.242 -4.164 RESID 82 (V): HA 3.904 3.904 4.069 -0.165 RESID 82 (V): CA 62.794 62.794 62.986 -0.192 RESID 82 (V): CB 32.882 32.882 31.675 1.207 RESID 82 (V): H 8.376 8.376 8.068 0.308 RESID 83 (K): N 127.036 127.036 127.210 -0.174 RESID 83 (K): HA 4.746 4.746 5.028 -0.282 RESID 83 (K): CA 55.401 55.401 54.380 1.020 RESID 83 (K): CB 35.848 35.848 34.277 1.571 RESID 83 (K): H 8.499 8.499 9.056 -0.557 RESID 84 (Q): N 123.240 123.240 125.615 -2.375 RESID 84 (Q): HA 5.372 5.372 4.788 0.584 RESID 84 (Q): CA 53.852 53.852 54.926 -1.074 RESID 84 (Q): CB 32.748 32.748 31.020 1.728 RESID 84 (Q): H 8.814 8.814 8.688 0.126 RESID 85 (Y): N 125.877 125.877 123.185 2.692 RESID 85 (Y): HA 5.025 5.025 4.976 0.049 RESID 85 (Y): CA 57.542 57.542 56.795 0.747 RESID 85 (Y): CB 42.055 42.055 42.376 -0.321 RESID 85 (Y): H 9.579 9.579 9.030 0.549 RESID 86 (K): N 123.448 123.448 122.706 0.742 RESID 86 (K): HA 5.099 5.099 5.303 -0.204 RESID 86 (K): CA 54.191 54.191 54.583 -0.392 RESID 86 (K): CB 33.946 33.946 36.335 -2.389 RESID 86 (K): H 7.733 7.733 8.598 -0.865 RESID 87 (N): N 127.092 127.092 123.824 3.268 RESID 87 (N): HA 3.187 3.187 3.925 -0.738 RESID 87 (N): CA 49.455 49.455 49.081 0.374 RESID 87 (N): CB 38.242 38.242 38.846 -0.604 RESID 87 (N): H 8.669 8.669 8.714 -0.045 RESID 88 (P): HA 3.860 3.860 3.766 0.094 RESID 88 (P): CA 63.261 63.261 64.437 -1.176 RESID 88 (P): CB 31.097 31.097 31.103 -0.006 RESID 89 (H): N 118.187 118.187 113.130 5.057 RESID 89 (H): HA 4.237 4.237 4.433 -0.196 RESID 89 (H): CA 56.813 56.813 57.406 -0.593 RESID 89 (H): CB 29.186 29.186 30.215 -1.029 RESID 89 (H): H 7.542 7.542 7.946 -0.404 RESID 90 (T): N 105.622 105.622 108.232 -2.610 RESID 90 (T): HA 4.459 4.459 4.372 0.087 RESID 90 (T): CA 60.832 60.832 62.140 -1.308 RESID 90 (T): CB 70.893 70.893 71.576 -0.683 RESID 90 (T): H 6.585 6.585 7.451 -0.866 RESID 91 (G): N 112.393 112.393 112.019 0.374 RESID 91 (G): CA 45.465 45.465 45.412 0.053 RESID 91 (G): H 8.089 8.089 8.036 0.053 RESID 92 (E): N 121.128 121.128 120.633 0.495 RESID 92 (E): HA 4.208 4.208 4.601 -0.393 RESID 92 (E): CA 57.273 57.273 56.608 0.665 RESID 92 (E): CB 32.756 32.756 31.291 1.465 RESID 92 (E): H 7.549 7.549 7.794 -0.245 RESID 93 (V): N 122.395 122.395 119.347 3.048 RESID 93 (V): HA 5.442 5.442 5.569 -0.127 RESID 93 (V): CA 60.762 60.762 60.767 -0.005 RESID 93 (V): CB 34.914 34.914 35.283 -0.369 RESID 93 (V): H 8.458 8.458 8.567 -0.109 RESID 94 (I): N 123.031 123.031 119.959 3.072 RESID 94 (I): HA 4.737 4.737 4.706 0.031 RESID 94 (I): CA 59.342 59.342 59.867 -0.525 RESID 94 (I): CB 42.292 42.292 41.342 0.950 RESID 94 (I): H 8.896 8.896 9.281 -0.385 RESID 95 (E): N 124.081 124.081 121.201 2.880 RESID 95 (E): HA 5.463 5.463 5.222 0.241 RESID 95 (E): CA 54.679 54.679 55.987 -1.308 RESID 95 (E): CB 32.274 32.274 32.158 0.116 RESID 95 (E): H 8.581 8.581 8.659 -0.078 RESID 96 (T): N 116.312 116.312 115.509 0.803 RESID 96 (T): HA 4.931 4.931 4.701 0.230 RESID 96 (T): CA 59.617 59.617 59.627 -0.010 RESID 96 (T): CB 69.962 69.962 70.743 -0.781 RESID 96 (T): H 8.977 8.977 8.888 0.089 RESID 97 (K): N 126.298 126.298 123.089 3.209 RESID 97 (K): HA 4.780 4.780 4.704 0.076 RESID 97 (K): CA 56.116 56.116 56.054 0.062 RESID 97 (K): CB 33.954 33.954 32.606 1.348 RESID 97 (K): H 9.100 9.100 8.495 0.605 RESID 98 (G): N 108.761 108.761 106.502 2.259 RESID 98 (G): CA 45.314 45.314 44.187 1.127 RESID 98 (G): H 8.465 8.465 7.505 0.960 RESID 99 (G): N 107.419 107.419 106.445 0.974 RESID 99 (G): CA 45.707 45.707 44.536 1.171 RESID 99 (G): H 8.690 8.690 8.159 0.531 RESID 100 (N): N 121.762 121.762 119.754 2.008 RESID 100 (N): HA 4.779 4.779 4.434 0.345 RESID 100 (N): CA 52.539 52.539 53.819 -1.280 RESID 100 (N): CB 38.242 38.242 38.227 0.015 RESID 100 (N): H 8.537 8.537 8.340 0.197 RESID 101 (H): N 121.786 121.786 125.394 -3.608 RESID 101 (H): HA 4.649 4.649 4.723 -0.074 RESID 101 (H): CA 56.587 56.587 55.623 0.964 RESID 101 (H): CB 33.122 33.122 33.416 -0.294 RESID 101 (H): H 7.234 7.234 8.160 -0.926 RESID 102 (K): N 129.777 129.777 126.846 2.931 RESID 102 (K): HA 3.843 3.843 3.800 0.043 RESID 102 (K): CA 60.522 60.522 59.885 0.637 RESID 102 (K): CB 33.003 33.003 32.155 0.848 RESID 102 (K): H 9.197 9.197 8.400 0.797 RESID 103 (T): N 118.704 118.704 114.397 4.307 RESID 103 (T): HA 3.884 3.884 4.065 -0.181 RESID 103 (T): CA 66.117 66.117 65.534 0.583 RESID 103 (T): CB 67.921 67.921 68.447 -0.526 RESID 103 (T): H 8.602 8.602 8.069 0.533 RESID 104 (L): N 123.240 123.240 121.687 1.553 RESID 104 (L): HA 3.378 3.378 3.596 -0.218 RESID 104 (L): CA 58.182 58.182 57.749 0.433 RESID 104 (L): CB 42.054 42.054 41.460 0.594 RESID 104 (L): H 7.993 7.993 7.903 0.090 RESID 105 (K): N 117.437 117.437 118.157 -0.720 RESID 105 (K): HA 3.860 3.860 3.995 -0.135 RESID 105 (K): CA 60.606 60.606 58.907 1.699 RESID 105 (K): CB 32.067 32.067 31.724 0.343 RESID 105 (K): H 8.103 8.103 8.042 0.061 RESID 106 (E): N 122.184 122.184 120.322 1.862 RESID 106 (E): HA 4.175 4.175 4.128 0.047 RESID 106 (E): CA 59.521 59.521 59.484 0.036 RESID 106 (E): CB 29.097 29.097 29.536 -0.439 RESID 106 (E): H 7.678 7.678 7.676 0.002 RESID 107 (W): N 121.761 121.761 120.062 1.699 RESID 107 (W): HA 5.128 5.128 4.901 0.227 RESID 107 (W): CA 58.667 58.667 58.936 -0.269 RESID 107 (W): CB 29.426 29.426 28.942 0.484 RESID 107 (W): H 9.033 9.033 8.599 0.434 RESID 108 (K): N 120.390 120.390 119.114 1.276 RESID 108 (K): HA 3.720 3.720 3.911 -0.191 RESID 108 (K): CA 60.859 60.859 59.520 1.339 RESID 108 (K): CB 32.579 32.579 32.172 0.407 RESID 108 (K): H 8.918 8.918 7.864 1.054 RESID 109 (A): N 121.975 121.975 122.315 -0.340 RESID 109 (A): HA 4.169 4.169 4.152 0.017 RESID 109 (A): CA 54.668 54.668 54.670 -0.002 RESID 109 (A): CB 18.198 18.198 18.406 -0.208 RESID 109 (A): H 7.911 7.911 7.652 0.259 RESID 110 (K): N 117.982 117.982 116.552 1.430 RESID 110 (K): HA 3.982 3.982 3.788 0.194 RESID 110 (K): CA 58.485 58.485 58.339 0.146 RESID 110 (K): CB 33.449 33.449 32.412 1.037 RESID 110 (K): H 7.555 7.555 8.188 -0.633 RESID 111 (W): N 116.645 116.645 116.610 0.035 RESID 111 (W): CB 30.375 30.375 31.955 -1.580 RESID 111 (W): H 8.703 8.703 8.090 0.613 RESID 112 (G): N 111.211 111.211 105.776 5.435 RESID 112 (G): CA 43.957 43.957 44.792 -0.835 RESID 112 (G): H 7.544 7.544 7.792 -0.248 RESID 113 (P): HA 3.993 3.993 4.166 -0.173 RESID 113 (P): CA 65.860 65.860 64.754 1.106 RESID 113 (P): CB 32.106 32.106 32.170 -0.064 RESID 114 (E): N 118.172 118.172 120.289 -2.117 RESID 114 (E): HA 3.966 3.966 4.009 -0.043 RESID 114 (E): CA 59.912 59.912 59.632 0.280 RESID 114 (E): CB 28.713 28.713 28.816 -0.103 RESID 114 (E): H 8.477 8.477 8.577 -0.100 RESID 115 (A): N 123.454 123.454 122.846 0.608 RESID 115 (A): HA 3.939 3.939 3.885 0.054 RESID 115 (A): CA 54.530 54.530 54.603 -0.074 RESID 115 (A): CB 17.863 17.863 17.855 0.008 RESID 115 (A): H 8.144 8.144 7.925 0.219 RESID 116 (V): N 117.016 117.016 117.315 -0.299 RESID 116 (V): HA 1.934 1.934 3.050 -1.116 RESID 116 (V): CA 65.156 65.156 66.122 -0.966 RESID 116 (V): CB 31.321 31.321 31.042 0.279 RESID 116 (V): H 7.146 7.146 7.776 -0.630 RESID 117 (E): N 117.013 117.013 117.626 -0.613 RESID 117 (E): HA 4.378 4.378 4.368 0.010 RESID 117 (E): CA 58.845 58.845 58.959 -0.114 RESID 117 (E): CB 28.705 28.705 29.526 -0.821 RESID 117 (E): H 7.965 7.965 8.013 -0.048 RESID 118 (S): N 116.277 116.277 115.784 0.493 RESID 118 (S): HA 4.548 4.548 4.290 0.258 RESID 118 (S): CA 60.573 60.573 60.933 -0.360 RESID 118 (S): CB 63.655 63.655 63.146 0.509 RESID 118 (S): H 7.557 7.557 7.776 -0.219 RESID 119 (W): N 124.608 124.608 119.532 5.076 RESID 119 (W): HA 5.052 5.052 4.675 0.377 RESID 119 (W): CA 54.686 54.686 56.041 -1.355 RESID 119 (W): CB 28.932 28.932 28.577 0.355 RESID 119 (W): H 7.911 7.911 7.747 0.164 RESID 120 (A): N 122.504 122.504 122.302 0.202 RESID 120 (A): HA 4.818 4.818 4.887 -0.069 RESID 120 (A): CA 51.596 51.596 51.807 -0.211 RESID 120 (A): CB 20.081 20.081 20.015 0.066 RESID 120 (A): H 7.337 7.337 7.542 -0.205 RESID 121 (T): N 117.229 117.229 113.594 3.635 RESID 121 (T): HA 4.390 4.390 4.512 -0.122 RESID 121 (T): CA 61.602 61.602 61.839 -0.237 RESID 121 (T): CB 71.370 71.370 71.546 -0.176 RESID 121 (T): H 8.772 8.772 8.689 0.083 RESID 122 (L): N 126.611 126.611 127.499 -0.888 RESID 122 (L): HA 4.568 4.568 4.925 -0.357 RESID 122 (L): CA 55.013 55.013 53.590 1.423 RESID 122 (L): CB 42.365 42.365 43.611 -1.246 RESID 122 (L): H 8.559 8.559 8.546 0.013 RESID 123 (L): N 125.983 125.983 126.251 -0.268 RESID 123 (L): HA 4.371 4.371 4.782 -0.411 RESID 123 (L): CA 54.919 54.919 53.825 1.094 RESID 123 (L): CB 42.297 42.297 44.047 -1.750 RESID 123 (L): H 8.501 8.501 9.085 -0.584 RESID 124 (G): N 109.947 109.947 110.296 -0.349 RESID 124 (G): CA 45.300 45.300 45.883 -0.583 RESID 124 (G): H 8.389 8.389 8.798 -0.409 N HA C CA CB H RESID 81 (K): 2.300 0.225 ----- -1.064 1.015 0.591 RESID 82 (V): -4.164 -0.165 ----- -0.192 1.207 0.308 RESID 83 (K): -0.174 -0.282 ----- 1.020 1.571 -0.557 RESID 84 (Q): -2.375 0.584 ----- -1.074 1.728 0.126 RESID 85 (Y): 2.692 0.049 ----- 0.747 -0.321 0.549 RESID 86 (K): 0.742 -0.204 ----- -0.392 -2.389 -0.865 RESID 87 (N): 3.268 -0.738 ----- 0.374 -0.604 -0.045 RESID 88 (P): ----- 0.094 ----- -1.176 -0.006 ----- RESID 89 (H): 5.057 -0.196 ----- -0.593 -1.029 -0.404 RESID 90 (T): -2.610 0.087 ----- -1.308 -0.683 -0.866 RESID 91 (G): 0.374 ----- ----- 0.053 ----- 0.053 RESID 92 (E): 0.495 -0.393 ----- 0.665 1.465 -0.245 RESID 93 (V): 3.048 -0.127 ----- -0.005 -0.369 -0.109 RESID 94 (I): 3.072 0.031 ----- -0.525 0.950 -0.385 RESID 95 (E): 2.880 0.241 ----- -1.308 0.116 -0.078 RESID 96 (T): 0.803 0.230 ----- -0.010 -0.781 0.089 RESID 97 (K): 3.209 0.076 ----- 0.062 1.348 0.605 RESID 98 (G): 2.259 ----- ----- 1.127 ----- 0.960 RESID 99 (G): 0.974 ----- ----- 1.171 ----- 0.531 RESID 100 (N): 2.008 0.345 ----- -1.280 0.015 0.197 RESID 101 (H): -3.608 -0.074 ----- 0.964 -0.294 -0.926 RESID 102 (K): 2.931 0.043 ----- 0.637 0.848 0.797 RESID 103 (T): 4.307 -0.181 ----- 0.583 -0.526 0.533 RESID 104 (L): 1.553 -0.218 ----- 0.433 0.594 0.090 RESID 105 (K): -0.720 -0.135 ----- 1.699 0.343 0.061 RESID 106 (E): 1.862 0.047 ----- 0.036 -0.439 0.002 RESID 107 (W): 1.699 0.227 ----- -0.269 0.484 0.434 RESID 108 (K): 1.276 -0.191 ----- 1.339 0.407 1.054 RESID 109 (A): -0.340 0.017 ----- -0.002 -0.208 0.259 RESID 110 (K): 1.430 0.194 ----- 0.146 1.037 -0.633 RESID 111 (W): 0.035 ----- ----- ----- -1.580 0.613 RESID 112 (G): 5.435 ----- ----- -0.835 ----- -0.248 RESID 113 (P): ----- -0.173 ----- 1.106 -0.064 ----- RESID 114 (E): -2.117 -0.043 ----- 0.280 -0.103 -0.100 RESID 115 (A): 0.608 0.054 ----- -0.074 0.008 0.219 RESID 116 (V): -0.299 -1.116 ----- -0.966 0.279 -0.630 RESID 117 (E): -0.613 0.010 ----- -0.114 -0.821 -0.048 RESID 118 (S): 0.493 0.258 ----- -0.360 0.509 -0.219 RESID 119 (W): 5.076 0.377 ----- -1.355 0.355 0.164 RESID 120 (A): 0.202 -0.069 ----- -0.211 0.066 -0.205 RESID 121 (T): 3.635 -0.122 ----- -0.237 -0.176 0.083 RESID 122 (L): -0.888 -0.357 ----- 1.423 -1.246 0.013 RESID 123 (L): -0.268 -0.411 ----- 1.094 -1.750 -0.584 RESID 124 (G): -0.349 ----- ----- -0.583 ----- -0.409 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 43 Average Difference: -1.087 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 49 Average Difference: -0.031 +/- 0.327 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: 0.820 ppm Count: 44 Average Difference: -0.023 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 40 Average Difference: -0.115 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 43 Average Difference: -0.025 +/- 0.481 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.707 1.212 RESID 80 (R): HA 4.472 4.472 4.288 0.184 RESID 80 (R): CA 55.393 55.393 55.566 -0.173 RESID 80 (R): CB 31.577 31.577 28.230 3.347 RESID 80 (R): H 8.751 8.751 8.599 0.152 RESID 81 (K): N 123.284 123.284 121.612 1.672 RESID 81 (K): HA 4.282 4.282 4.186 0.096 RESID 81 (K): CA 56.114 56.114 57.345 -1.231 RESID 81 (K): CB 33.719 33.719 33.053 0.666 RESID 81 (K): H 8.703 8.703 8.179 0.524 RESID 82 (V): N 122.078 122.078 125.076 -2.998 RESID 82 (V): HA 3.904 3.904 4.095 -0.191 RESID 82 (V): CA 62.794 62.794 63.067 -0.273 RESID 82 (V): CB 32.882 32.882 31.963 0.919 RESID 82 (V): H 8.376 8.376 8.093 0.283 RESID 83 (K): N 127.036 127.036 126.818 0.218 RESID 83 (K): HA 4.746 4.746 5.056 -0.310 RESID 83 (K): CA 55.401 55.401 54.177 1.224 RESID 83 (K): CB 35.848 35.848 34.319 1.529 RESID 83 (K): H 8.499 8.499 9.034 -0.535 RESID 84 (Q): N 123.240 123.240 125.542 -2.302 RESID 84 (Q): HA 5.372 5.372 4.759 0.613 RESID 84 (Q): CA 53.852 53.852 54.926 -1.074 RESID 84 (Q): CB 32.748 32.748 31.003 1.744 RESID 84 (Q): H 8.814 8.814 8.676 0.138 RESID 85 (Y): N 125.877 125.877 123.143 2.734 RESID 85 (Y): HA 5.025 5.025 4.989 0.036 RESID 85 (Y): CA 57.542 57.542 56.767 0.775 RESID 85 (Y): CB 42.055 42.055 42.415 -0.360 RESID 85 (Y): H 9.579 9.579 8.951 0.628 RESID 86 (K): N 123.448 123.448 122.733 0.715 RESID 86 (K): HA 5.099 5.099 5.285 -0.186 RESID 86 (K): CA 54.191 54.191 54.688 -0.497 RESID 86 (K): CB 33.946 33.946 36.213 -2.267 RESID 86 (K): H 7.733 7.733 8.685 -0.952 RESID 87 (N): N 127.092 127.092 123.998 3.094 RESID 87 (N): HA 3.187 3.187 3.847 -0.660 RESID 87 (N): CA 49.455 49.455 49.018 0.437 RESID 87 (N): CB 38.242 38.242 38.833 -0.591 RESID 87 (N): H 8.669 8.669 8.703 -0.034 RESID 88 (P): HA 3.860 3.860 3.765 0.095 RESID 88 (P): CA 63.261 63.261 64.423 -1.162 RESID 88 (P): CB 31.097 31.097 31.117 -0.020 RESID 89 (H): N 118.187 118.187 112.175 6.012 RESID 89 (H): HA 4.237 4.237 4.454 -0.217 RESID 89 (H): CA 56.813 56.813 56.967 -0.154 RESID 89 (H): CB 29.186 29.186 30.234 -1.048 RESID 89 (H): H 7.542 7.542 7.855 -0.313 RESID 90 (T): N 105.622 105.622 107.506 -1.884 RESID 90 (T): HA 4.459 4.459 4.417 0.042 RESID 90 (T): CA 60.832 60.832 61.907 -1.075 RESID 90 (T): CB 70.893 70.893 71.945 -1.052 RESID 90 (T): H 6.585 6.585 7.371 -0.786 RESID 91 (G): N 112.393 112.393 111.158 1.235 RESID 91 (G): CA 45.465 45.465 45.493 -0.028 RESID 91 (G): H 8.089 8.089 7.954 0.135 RESID 92 (E): N 121.128 121.128 120.631 0.497 RESID 92 (E): HA 4.208 4.208 4.610 -0.402 RESID 92 (E): CA 57.273 57.273 56.229 1.044 RESID 92 (E): CB 32.756 32.756 31.678 1.078 RESID 92 (E): H 7.549 7.549 7.779 -0.230 RESID 93 (V): N 122.395 122.395 118.712 3.683 RESID 93 (V): HA 5.442 5.442 5.548 -0.106 RESID 93 (V): CA 60.762 60.762 60.868 -0.106 RESID 93 (V): CB 34.914 34.914 35.514 -0.600 RESID 93 (V): H 8.458 8.458 8.513 -0.055 RESID 94 (I): N 123.031 123.031 119.925 3.106 RESID 94 (I): HA 4.737 4.737 4.683 0.054 RESID 94 (I): CA 59.342 59.342 59.706 -0.364 RESID 94 (I): CB 42.292 42.292 41.770 0.522 RESID 94 (I): H 8.896 8.896 9.224 -0.328 RESID 95 (E): N 124.081 124.081 121.244 2.837 RESID 95 (E): HA 5.463 5.463 5.125 0.338 RESID 95 (E): CA 54.679 54.679 55.972 -1.293 RESID 95 (E): CB 32.274 32.274 32.143 0.131 RESID 95 (E): H 8.581 8.581 8.615 -0.034 RESID 96 (T): N 116.312 116.312 115.627 0.685 RESID 96 (T): HA 4.931 4.931 4.686 0.245 RESID 96 (T): CA 59.617 59.617 59.623 -0.006 RESID 96 (T): CB 69.962 69.962 70.690 -0.728 RESID 96 (T): H 8.977 8.977 8.854 0.123 RESID 97 (K): N 126.298 126.298 123.511 2.787 RESID 97 (K): HA 4.780 4.780 4.766 0.014 RESID 97 (K): CA 56.116 56.116 55.919 0.197 RESID 97 (K): CB 33.954 33.954 32.528 1.426 RESID 97 (K): H 9.100 9.100 8.479 0.621 RESID 98 (G): N 108.761 108.761 106.503 2.258 RESID 98 (G): CA 45.314 45.314 44.209 1.105 RESID 98 (G): H 8.465 8.465 7.490 0.975 RESID 99 (G): N 107.419 107.419 106.501 0.918 RESID 99 (G): CA 45.707 45.707 44.567 1.140 RESID 99 (G): H 8.690 8.690 8.166 0.524 RESID 100 (N): N 121.762 121.762 119.596 2.166 RESID 100 (N): HA 4.779 4.779 4.435 0.344 RESID 100 (N): CA 52.539 52.539 53.829 -1.290 RESID 100 (N): CB 38.242 38.242 38.265 -0.023 RESID 100 (N): H 8.537 8.537 8.345 0.192 RESID 101 (H): N 121.786 121.786 125.478 -3.692 RESID 101 (H): HA 4.649 4.649 4.722 -0.073 RESID 101 (H): CA 56.587 56.587 55.457 1.130 RESID 101 (H): CB 33.122 33.122 33.157 -0.035 RESID 101 (H): H 7.234 7.234 8.223 -0.989 RESID 102 (K): N 129.777 129.777 127.764 2.013 RESID 102 (K): HA 3.843 3.843 3.781 0.062 RESID 102 (K): CA 60.522 60.522 60.398 0.124 RESID 102 (K): CB 33.003 33.003 32.321 0.682 RESID 102 (K): H 9.197 9.197 8.511 0.686 RESID 103 (T): N 118.704 118.704 113.483 5.221 RESID 103 (T): HA 3.884 3.884 4.092 -0.208 RESID 103 (T): CA 66.117 66.117 66.132 -0.015 RESID 103 (T): CB 67.921 67.921 68.073 -0.152 RESID 103 (T): H 8.602 8.602 8.127 0.475 RESID 104 (L): N 123.240 123.240 121.038 2.202 RESID 104 (L): HA 3.378 3.378 3.635 -0.257 RESID 104 (L): CA 58.182 58.182 57.619 0.563 RESID 104 (L): CB 42.054 42.054 41.492 0.562 RESID 104 (L): H 7.993 7.993 7.945 0.048 RESID 105 (K): N 117.437 117.437 118.377 -0.940 RESID 105 (K): HA 3.860 3.860 3.998 -0.138 RESID 105 (K): CA 60.606 60.606 58.923 1.683 RESID 105 (K): CB 32.067 32.067 31.725 0.342 RESID 105 (K): H 8.103 8.103 7.950 0.153 RESID 106 (E): N 122.184 122.184 120.223 1.961 RESID 106 (E): HA 4.175 4.175 4.139 0.036 RESID 106 (E): CA 59.521 59.521 59.485 0.036 RESID 106 (E): CB 29.097 29.097 29.552 -0.455 RESID 106 (E): H 7.678 7.678 7.782 -0.104 RESID 107 (W): N 121.761 121.761 120.131 1.630 RESID 107 (W): HA 5.128 5.128 4.919 0.209 RESID 107 (W): CA 58.667 58.667 58.955 -0.288 RESID 107 (W): CB 29.426 29.426 28.981 0.445 RESID 107 (W): H 9.033 9.033 8.544 0.489 RESID 108 (K): N 120.390 120.390 118.918 1.472 RESID 108 (K): HA 3.720 3.720 3.926 -0.206 RESID 108 (K): CA 60.859 60.859 59.481 1.377 RESID 108 (K): CB 32.579 32.579 32.169 0.410 RESID 108 (K): H 8.918 8.918 7.900 1.018 RESID 109 (A): N 121.975 121.975 122.533 -0.558 RESID 109 (A): HA 4.169 4.169 4.180 -0.011 RESID 109 (A): CA 54.668 54.668 54.615 0.053 RESID 109 (A): CB 18.198 18.198 18.425 -0.227 RESID 109 (A): H 7.911 7.911 7.651 0.260 RESID 110 (K): N 117.982 117.982 116.560 1.422 RESID 110 (K): HA 3.982 3.982 3.793 0.189 RESID 110 (K): CA 58.485 58.485 58.292 0.193 RESID 110 (K): CB 33.449 33.449 32.440 1.009 RESID 110 (K): H 7.555 7.555 8.224 -0.669 RESID 111 (W): N 116.645 116.645 116.780 -0.135 RESID 111 (W): CB 30.375 30.375 31.909 -1.534 RESID 111 (W): H 8.703 8.703 8.035 0.668 RESID 112 (G): N 111.211 111.211 105.936 5.275 RESID 112 (G): CA 43.957 43.957 44.757 -0.800 RESID 112 (G): H 7.544 7.544 7.835 -0.291 RESID 113 (P): HA 3.993 3.993 4.144 -0.151 RESID 113 (P): CA 65.860 65.860 64.803 1.057 RESID 113 (P): CB 32.106 32.106 32.158 -0.052 RESID 114 (E): N 118.172 118.172 120.099 -1.927 RESID 114 (E): HA 3.966 3.966 3.899 0.067 RESID 114 (E): CA 59.912 59.912 59.979 -0.067 RESID 114 (E): CB 28.713 28.713 28.553 0.160 RESID 114 (E): H 8.477 8.477 8.627 -0.150 RESID 115 (A): N 123.454 123.454 122.904 0.550 RESID 115 (A): HA 3.939 3.939 3.882 0.057 RESID 115 (A): CA 54.530 54.530 54.645 -0.115 RESID 115 (A): CB 17.863 17.863 17.854 0.009 RESID 115 (A): H 8.144 8.144 7.995 0.149 RESID 116 (V): N 117.016 117.016 117.225 -0.209 RESID 116 (V): HA 1.934 1.934 2.959 -1.025 RESID 116 (V): CA 65.156 65.156 66.155 -0.999 RESID 116 (V): CB 31.321 31.321 31.094 0.227 RESID 116 (V): H 7.146 7.146 7.661 -0.515 RESID 117 (E): N 117.013 117.013 118.483 -1.470 RESID 117 (E): HA 4.378 4.378 4.327 0.051 RESID 117 (E): CA 58.845 58.845 59.180 -0.335 RESID 117 (E): CB 28.705 28.705 29.609 -0.904 RESID 117 (E): H 7.965 7.965 8.356 -0.391 RESID 118 (S): N 116.277 116.277 116.259 0.018 RESID 118 (S): HA 4.548 4.548 4.289 0.259 RESID 118 (S): CA 60.573 60.573 61.294 -0.721 RESID 118 (S): CB 63.655 63.655 62.914 0.741 RESID 118 (S): H 7.557 7.557 7.677 -0.120 RESID 119 (W): N 124.608 124.608 118.728 5.880 RESID 119 (W): HA 5.052 5.052 4.673 0.379 RESID 119 (W): CA 54.686 54.686 55.605 -0.918 RESID 119 (W): CB 28.932 28.932 28.248 0.683 RESID 119 (W): H 7.911 7.911 7.708 0.203 RESID 120 (A): N 122.504 122.504 122.385 0.119 RESID 120 (A): HA 4.818 4.818 4.858 -0.040 RESID 120 (A): CA 51.596 51.596 51.881 -0.285 RESID 120 (A): CB 20.081 20.081 20.110 -0.029 RESID 120 (A): H 7.337 7.337 7.515 -0.178 RESID 121 (T): N 117.229 117.229 113.676 3.553 RESID 121 (T): HA 4.390 4.390 4.513 -0.123 RESID 121 (T): CA 61.602 61.602 61.835 -0.233 RESID 121 (T): CB 71.370 71.370 71.570 -0.200 RESID 121 (T): H 8.772 8.772 8.665 0.107 RESID 122 (L): N 126.611 126.611 127.404 -0.793 RESID 122 (L): HA 4.568 4.568 4.941 -0.373 RESID 122 (L): CA 55.013 55.013 53.562 1.451 RESID 122 (L): CB 42.365 42.365 43.557 -1.192 RESID 122 (L): H 8.559 8.559 8.532 0.027 RESID 123 (L): N 125.983 125.983 127.245 -1.262 RESID 123 (L): HA 4.371 4.371 4.722 -0.351 RESID 123 (L): CA 54.919 54.919 53.375 1.544 RESID 123 (L): CB 42.297 42.297 44.984 -2.687 RESID 123 (L): H 8.501 8.501 9.022 -0.521 RESID 124 (G): N 109.947 109.947 109.258 0.689 RESID 124 (G): CA 45.300 45.300 45.158 0.142 RESID 124 (G): H 8.389 8.389 8.459 -0.070 N HA C CA CB H RESID 81 (K): 1.672 0.096 ----- -1.231 0.666 0.524 RESID 82 (V): -2.998 -0.191 ----- -0.273 0.919 0.283 RESID 83 (K): 0.218 -0.310 ----- 1.224 1.529 -0.535 RESID 84 (Q): -2.302 0.613 ----- -1.074 1.744 0.138 RESID 85 (Y): 2.734 0.036 ----- 0.775 -0.360 0.628 RESID 86 (K): 0.715 -0.186 ----- -0.497 -2.267 -0.952 RESID 87 (N): 3.094 -0.660 ----- 0.437 -0.591 -0.034 RESID 88 (P): ----- 0.095 ----- -1.162 -0.020 ----- RESID 89 (H): 6.012 -0.217 ----- -0.154 -1.048 -0.313 RESID 90 (T): -1.884 0.042 ----- -1.075 -1.052 -0.786 RESID 91 (G): 1.235 ----- ----- -0.028 ----- 0.135 RESID 92 (E): 0.497 -0.402 ----- 1.044 1.078 -0.230 RESID 93 (V): 3.683 -0.106 ----- -0.106 -0.600 -0.055 RESID 94 (I): 3.106 0.054 ----- -0.364 0.522 -0.328 RESID 95 (E): 2.837 0.338 ----- -1.293 0.131 -0.034 RESID 96 (T): 0.685 0.245 ----- -0.006 -0.728 0.123 RESID 97 (K): 2.787 0.014 ----- 0.197 1.426 0.621 RESID 98 (G): 2.258 ----- ----- 1.105 ----- 0.975 RESID 99 (G): 0.918 ----- ----- 1.140 ----- 0.524 RESID 100 (N): 2.166 0.344 ----- -1.290 -0.023 0.192 RESID 101 (H): -3.692 -0.073 ----- 1.130 -0.035 -0.989 RESID 102 (K): 2.013 0.062 ----- 0.124 0.682 0.686 RESID 103 (T): 5.221 -0.208 ----- -0.015 -0.152 0.475 RESID 104 (L): 2.202 -0.257 ----- 0.563 0.562 0.048 RESID 105 (K): -0.940 -0.138 ----- 1.683 0.342 0.153 RESID 106 (E): 1.961 0.036 ----- 0.036 -0.455 -0.104 RESID 107 (W): 1.630 0.209 ----- -0.288 0.445 0.489 RESID 108 (K): 1.472 -0.206 ----- 1.377 0.410 1.018 RESID 109 (A): -0.558 -0.011 ----- 0.053 -0.227 0.260 RESID 110 (K): 1.422 0.189 ----- 0.193 1.009 -0.669 RESID 111 (W): -0.135 ----- ----- ----- -1.534 0.668 RESID 112 (G): 5.275 ----- ----- -0.800 ----- -0.291 RESID 113 (P): ----- -0.151 ----- 1.057 -0.052 ----- RESID 114 (E): -1.927 0.067 ----- -0.067 0.160 -0.150 RESID 115 (A): 0.550 0.057 ----- -0.115 0.009 0.149 RESID 116 (V): -0.209 -1.025 ----- -0.999 0.227 -0.515 RESID 117 (E): -1.470 0.051 ----- -0.335 -0.904 -0.391 RESID 118 (S): 0.018 0.259 ----- -0.721 0.741 -0.120 RESID 119 (W): 5.880 0.379 ----- -0.918 0.683 0.203 RESID 120 (A): 0.119 -0.040 ----- -0.285 -0.029 -0.178 RESID 121 (T): 3.553 -0.123 ----- -0.233 -0.200 0.107 RESID 122 (L): -0.793 -0.373 ----- 1.451 -1.192 0.027 RESID 123 (L): -1.262 -0.351 ----- 1.544 -2.687 -0.521 RESID 124 (G): 0.689 ----- ----- 0.142 ----- -0.070 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 43 Average Difference: -1.155 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 49 Average Difference: -0.033 +/- 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: 0.830 ppm Count: 44 Average Difference: -0.040 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 40 Average Difference: -0.062 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 43 Average Difference: -0.030 +/- 0.473 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 121.508 1.411 RESID 80 (R): HA 4.472 4.472 4.210 0.262 RESID 80 (R): CA 55.393 55.393 55.725 -0.332 RESID 80 (R): CB 31.577 31.577 27.944 3.633 RESID 80 (R): H 8.751 8.751 8.506 0.245 RESID 81 (K): N 123.284 123.284 120.719 2.565 RESID 81 (K): HA 4.282 4.282 4.012 0.270 RESID 81 (K): CA 56.114 56.114 57.078 -0.964 RESID 81 (K): CB 33.719 33.719 32.650 1.069 RESID 81 (K): H 8.703 8.703 8.020 0.683 RESID 82 (V): N 122.078 122.078 125.497 -3.419 RESID 82 (V): HA 3.904 3.904 4.120 -0.216 RESID 82 (V): CA 62.794 62.794 62.790 0.004 RESID 82 (V): CB 32.882 32.882 31.797 1.085 RESID 82 (V): H 8.376 8.376 8.051 0.325 RESID 83 (K): N 127.036 127.036 126.875 0.161 RESID 83 (K): HA 4.746 4.746 5.032 -0.286 RESID 83 (K): CA 55.401 55.401 54.347 1.054 RESID 83 (K): CB 35.848 35.848 34.545 1.303 RESID 83 (K): H 8.499 8.499 9.037 -0.538 RESID 84 (Q): N 123.240 123.240 125.540 -2.300 RESID 84 (Q): HA 5.372 5.372 4.782 0.590 RESID 84 (Q): CA 53.852 53.852 54.947 -1.095 RESID 84 (Q): CB 32.748 32.748 31.010 1.738 RESID 84 (Q): H 8.814 8.814 8.699 0.115 RESID 85 (Y): N 125.877 125.877 122.857 3.020 RESID 85 (Y): HA 5.025 5.025 4.986 0.039 RESID 85 (Y): CA 57.542 57.542 56.751 0.791 RESID 85 (Y): CB 42.055 42.055 42.469 -0.415 RESID 85 (Y): H 9.579 9.579 8.974 0.605 RESID 86 (K): N 123.448 123.448 122.354 1.094 RESID 86 (K): HA 5.099 5.099 5.302 -0.203 RESID 86 (K): CA 54.191 54.191 54.598 -0.407 RESID 86 (K): CB 33.946 33.946 36.407 -2.461 RESID 86 (K): H 7.733 7.733 8.605 -0.872 RESID 87 (N): N 127.092 127.092 123.499 3.593 RESID 87 (N): HA 3.187 3.187 3.904 -0.717 RESID 87 (N): CA 49.455 49.455 49.008 0.447 RESID 87 (N): CB 38.242 38.242 38.804 -0.562 RESID 87 (N): H 8.669 8.669 8.640 0.029 RESID 88 (P): HA 3.860 3.860 3.762 0.098 RESID 88 (P): CA 63.261 63.261 64.415 -1.154 RESID 88 (P): CB 31.097 31.097 31.105 -0.008 RESID 89 (H): N 118.187 118.187 113.096 5.091 RESID 89 (H): HA 4.237 4.237 4.414 -0.177 RESID 89 (H): CA 56.813 56.813 57.344 -0.532 RESID 89 (H): CB 29.186 29.186 29.997 -0.811 RESID 89 (H): H 7.542 7.542 7.965 -0.423 RESID 90 (T): N 105.622 105.622 108.072 -2.450 RESID 90 (T): HA 4.459 4.459 4.407 0.052 RESID 90 (T): CA 60.832 60.832 61.947 -1.115 RESID 90 (T): CB 70.893 70.893 70.813 0.080 RESID 90 (T): H 6.585 6.585 7.436 -0.851 RESID 91 (G): N 112.393 112.393 111.446 0.947 RESID 91 (G): CA 45.465 45.465 45.513 -0.048 RESID 91 (G): H 8.089 8.089 7.955 0.135 RESID 92 (E): N 121.128 121.128 120.362 0.766 RESID 92 (E): HA 4.208 4.208 4.468 -0.260 RESID 92 (E): CA 57.273 57.273 56.569 0.704 RESID 92 (E): CB 32.756 32.756 31.207 1.549 RESID 92 (E): H 7.549 7.549 7.621 -0.072 RESID 93 (V): N 122.395 122.395 120.208 2.187 RESID 93 (V): HA 5.442 5.442 5.513 -0.071 RESID 93 (V): CA 60.762 60.762 60.876 -0.114 RESID 93 (V): CB 34.914 34.914 35.510 -0.595 RESID 93 (V): H 8.458 8.458 8.513 -0.055 RESID 94 (I): N 123.031 123.031 120.180 2.851 RESID 94 (I): HA 4.737 4.737 4.716 0.021 RESID 94 (I): CA 59.342 59.342 59.708 -0.366 RESID 94 (I): CB 42.292 42.292 41.760 0.532 RESID 94 (I): H 8.896 8.896 9.238 -0.342 RESID 95 (E): N 124.081 124.081 121.269 2.812 RESID 95 (E): HA 5.463 5.463 5.148 0.315 RESID 95 (E): CA 54.679 54.679 56.009 -1.330 RESID 95 (E): CB 32.274 32.274 32.114 0.160 RESID 95 (E): H 8.581 8.581 8.653 -0.072 RESID 96 (T): N 116.312 116.312 115.681 0.631 RESID 96 (T): HA 4.931 4.931 4.720 0.211 RESID 96 (T): CA 59.617 59.617 59.616 0.001 RESID 96 (T): CB 69.962 69.962 70.741 -0.779 RESID 96 (T): H 8.977 8.977 8.878 0.099 RESID 97 (K): N 126.298 126.298 123.572 2.726 RESID 97 (K): HA 4.780 4.780 4.721 0.059 RESID 97 (K): CA 56.116 56.116 56.141 -0.025 RESID 97 (K): CB 33.954 33.954 32.558 1.396 RESID 97 (K): H 9.100 9.100 8.513 0.587 RESID 98 (G): N 108.761 108.761 106.461 2.300 RESID 98 (G): CA 45.314 45.314 44.195 1.119 RESID 98 (G): H 8.465 8.465 7.467 0.998 RESID 99 (G): N 107.419 107.419 106.541 0.878 RESID 99 (G): CA 45.707 45.707 44.552 1.155 RESID 99 (G): H 8.690 8.690 8.163 0.527 RESID 100 (N): N 121.762 121.762 119.696 2.066 RESID 100 (N): HA 4.779 4.779 4.437 0.342 RESID 100 (N): CA 52.539 52.539 53.834 -1.295 RESID 100 (N): CB 38.242 38.242 38.242 0.000 RESID 100 (N): H 8.537 8.537 8.339 0.198 RESID 101 (H): N 121.786 121.786 125.176 -3.390 RESID 101 (H): HA 4.649 4.649 4.745 -0.096 RESID 101 (H): CA 56.587 56.587 55.501 1.086 RESID 101 (H): CB 33.122 33.122 33.356 -0.234 RESID 101 (H): H 7.234 7.234 8.278 -1.044 RESID 102 (K): N 129.777 129.777 127.112 2.665 RESID 102 (K): HA 3.843 3.843 3.806 0.037 RESID 102 (K): CA 60.522 60.522 60.176 0.346 RESID 102 (K): CB 33.003 33.003 32.341 0.662 RESID 102 (K): H 9.197 9.197 8.432 0.765 RESID 103 (T): N 118.704 118.704 113.764 4.940 RESID 103 (T): HA 3.884 3.884 4.120 -0.236 RESID 103 (T): CA 66.117 66.117 66.053 0.064 RESID 103 (T): CB 67.921 67.921 68.145 -0.224 RESID 103 (T): H 8.602 8.602 8.124 0.478 RESID 104 (L): N 123.240 123.240 121.454 1.786 RESID 104 (L): HA 3.378 3.378 3.544 -0.166 RESID 104 (L): CA 58.182 58.182 57.541 0.641 RESID 104 (L): CB 42.054 42.054 41.535 0.519 RESID 104 (L): H 7.993 7.993 7.776 0.217 RESID 105 (K): N 117.437 117.437 119.168 -1.731 RESID 105 (K): HA 3.860 3.860 3.962 -0.102 RESID 105 (K): CA 60.606 60.606 58.809 1.798 RESID 105 (K): CB 32.067 32.067 31.820 0.247 RESID 105 (K): H 8.103 8.103 7.890 0.213 RESID 106 (E): N 122.184 122.184 120.177 2.007 RESID 106 (E): HA 4.175 4.175 4.093 0.082 RESID 106 (E): CA 59.521 59.521 59.498 0.023 RESID 106 (E): CB 29.097 29.097 29.468 -0.371 RESID 106 (E): H 7.678 7.678 7.658 0.020 RESID 107 (W): N 121.761 121.761 120.032 1.729 RESID 107 (W): HA 5.128 5.128 4.910 0.218 RESID 107 (W): CA 58.667 58.667 58.953 -0.286 RESID 107 (W): CB 29.426 29.426 28.940 0.486 RESID 107 (W): H 9.033 9.033 8.476 0.557 RESID 108 (K): N 120.390 120.390 119.103 1.287 RESID 108 (K): HA 3.720 3.720 3.910 -0.190 RESID 108 (K): CA 60.859 60.859 59.509 1.350 RESID 108 (K): CB 32.579 32.579 32.187 0.392 RESID 108 (K): H 8.918 8.918 7.865 1.053 RESID 109 (A): N 121.975 121.975 122.331 -0.356 RESID 109 (A): HA 4.169 4.169 4.162 0.007 RESID 109 (A): CA 54.668 54.668 54.647 0.021 RESID 109 (A): CB 18.198 18.198 18.420 -0.222 RESID 109 (A): H 7.911 7.911 7.843 0.068 RESID 110 (K): N 117.982 117.982 116.687 1.295 RESID 110 (K): HA 3.982 3.982 3.793 0.189 RESID 110 (K): CA 58.485 58.485 58.358 0.128 RESID 110 (K): CB 33.449 33.449 32.385 1.064 RESID 110 (K): H 7.555 7.555 8.184 -0.629 RESID 111 (W): N 116.645 116.645 116.565 0.080 RESID 111 (W): CB 30.375 30.375 31.893 -1.518 RESID 111 (W): H 8.703 8.703 8.098 0.605 RESID 112 (G): N 111.211 111.211 105.958 5.253 RESID 112 (G): CA 43.957 43.957 44.751 -0.794 RESID 112 (G): H 7.544 7.544 7.811 -0.267 RESID 113 (P): HA 3.993 3.993 4.149 -0.156 RESID 113 (P): CA 65.860 65.860 64.788 1.072 RESID 113 (P): CB 32.106 32.106 32.163 -0.057 RESID 114 (E): N 118.172 118.172 120.089 -1.917 RESID 114 (E): HA 3.966 3.966 3.898 0.068 RESID 114 (E): CA 59.912 59.912 59.801 0.111 RESID 114 (E): CB 28.713 28.713 28.599 0.114 RESID 114 (E): H 8.477 8.477 8.632 -0.155 RESID 115 (A): N 123.454 123.454 122.510 0.944 RESID 115 (A): HA 3.939 3.939 3.866 0.073 RESID 115 (A): CA 54.530 54.530 54.465 0.065 RESID 115 (A): CB 17.863 17.863 17.850 0.013 RESID 115 (A): H 8.144 8.144 7.868 0.276 RESID 116 (V): N 117.016 117.016 117.385 -0.369 RESID 116 (V): HA 1.934 1.934 2.991 -1.057 RESID 116 (V): CA 65.156 65.156 66.164 -1.008 RESID 116 (V): CB 31.321 31.321 31.712 -0.391 RESID 116 (V): H 7.146 7.146 7.638 -0.492 RESID 117 (E): N 117.013 117.013 117.500 -0.487 RESID 117 (E): HA 4.378 4.378 4.325 0.053 RESID 117 (E): CA 58.845 58.845 58.975 -0.130 RESID 117 (E): CB 28.705 28.705 29.609 -0.904 RESID 117 (E): H 7.965 7.965 8.194 -0.229 RESID 118 (S): N 116.277 116.277 115.868 0.409 RESID 118 (S): HA 4.548 4.548 4.276 0.272 RESID 118 (S): CA 60.573 60.573 60.856 -0.283 RESID 118 (S): CB 63.655 63.655 63.117 0.538 RESID 118 (S): H 7.557 7.557 7.644 -0.087 RESID 119 (W): N 124.608 124.608 119.509 5.099 RESID 119 (W): HA 5.052 5.052 4.680 0.372 RESID 119 (W): CA 54.686 54.686 56.001 -1.315 RESID 119 (W): CB 28.932 28.932 28.542 0.390 RESID 119 (W): H 7.911 7.911 7.687 0.224 RESID 120 (A): N 122.504 122.504 122.230 0.274 RESID 120 (A): HA 4.818 4.818 4.882 -0.064 RESID 120 (A): CA 51.596 51.596 51.973 -0.377 RESID 120 (A): CB 20.081 20.081 19.881 0.200 RESID 120 (A): H 7.337 7.337 7.490 -0.153 RESID 121 (T): N 117.229 117.229 113.654 3.575 RESID 121 (T): HA 4.390 4.390 4.472 -0.082 RESID 121 (T): CA 61.602 61.602 61.964 -0.362 RESID 121 (T): CB 71.370 71.370 71.066 0.304 RESID 121 (T): H 8.772 8.772 8.463 0.309 RESID 122 (L): N 126.611 126.611 127.465 -0.854 RESID 122 (L): HA 4.568 4.568 4.855 -0.287 RESID 122 (L): CA 55.013 55.013 54.071 0.942 RESID 122 (L): CB 42.365 42.365 43.397 -1.032 RESID 122 (L): H 8.559 8.559 8.431 0.128 RESID 123 (L): N 125.983 125.983 127.989 -2.006 RESID 123 (L): HA 4.371 4.371 4.607 -0.236 RESID 123 (L): CA 54.919 54.919 53.923 0.996 RESID 123 (L): CB 42.297 42.297 43.742 -1.445 RESID 123 (L): H 8.501 8.501 9.061 -0.560 RESID 124 (G): N 109.947 109.947 110.448 -0.501 RESID 124 (G): CA 45.300 45.300 46.204 -0.904 RESID 124 (G): H 8.389 8.389 8.737 -0.348 N HA C CA CB H RESID 81 (K): 2.565 0.270 ----- -0.964 1.069 0.683 RESID 82 (V): -3.419 -0.216 ----- 0.004 1.085 0.325 RESID 83 (K): 0.161 -0.286 ----- 1.054 1.303 -0.538 RESID 84 (Q): -2.300 0.590 ----- -1.095 1.738 0.115 RESID 85 (Y): 3.020 0.039 ----- 0.791 -0.415 0.605 RESID 86 (K): 1.094 -0.203 ----- -0.407 -2.461 -0.872 RESID 87 (N): 3.593 -0.717 ----- 0.447 -0.562 0.029 RESID 88 (P): ----- 0.098 ----- -1.154 -0.008 ----- RESID 89 (H): 5.091 -0.177 ----- -0.532 -0.811 -0.423 RESID 90 (T): -2.450 0.052 ----- -1.115 0.080 -0.851 RESID 91 (G): 0.947 ----- ----- -0.048 ----- 0.135 RESID 92 (E): 0.766 -0.260 ----- 0.704 1.549 -0.072 RESID 93 (V): 2.187 -0.071 ----- -0.114 -0.595 -0.055 RESID 94 (I): 2.851 0.021 ----- -0.366 0.532 -0.342 RESID 95 (E): 2.812 0.315 ----- -1.330 0.160 -0.072 RESID 96 (T): 0.631 0.211 ----- 0.001 -0.779 0.099 RESID 97 (K): 2.726 0.059 ----- -0.025 1.396 0.587 RESID 98 (G): 2.300 ----- ----- 1.119 ----- 0.998 RESID 99 (G): 0.878 ----- ----- 1.155 ----- 0.527 RESID 100 (N): 2.066 0.342 ----- -1.295 0.000 0.198 RESID 101 (H): -3.390 -0.096 ----- 1.086 -0.234 -1.044 RESID 102 (K): 2.665 0.037 ----- 0.346 0.662 0.765 RESID 103 (T): 4.940 -0.236 ----- 0.064 -0.224 0.478 RESID 104 (L): 1.786 -0.166 ----- 0.641 0.519 0.217 RESID 105 (K): -1.731 -0.102 ----- 1.798 0.247 0.213 RESID 106 (E): 2.007 0.082 ----- 0.023 -0.371 0.020 RESID 107 (W): 1.729 0.218 ----- -0.286 0.486 0.557 RESID 108 (K): 1.287 -0.190 ----- 1.350 0.392 1.053 RESID 109 (A): -0.356 0.007 ----- 0.021 -0.222 0.068 RESID 110 (K): 1.295 0.189 ----- 0.128 1.064 -0.629 RESID 111 (W): 0.080 ----- ----- ----- -1.518 0.605 RESID 112 (G): 5.253 ----- ----- -0.794 ----- -0.267 RESID 113 (P): ----- -0.156 ----- 1.072 -0.057 ----- RESID 114 (E): -1.917 0.068 ----- 0.111 0.114 -0.155 RESID 115 (A): 0.944 0.073 ----- 0.065 0.013 0.276 RESID 116 (V): -0.369 -1.057 ----- -1.008 -0.391 -0.492 RESID 117 (E): -0.487 0.053 ----- -0.130 -0.904 -0.229 RESID 118 (S): 0.409 0.272 ----- -0.283 0.538 -0.087 RESID 119 (W): 5.099 0.372 ----- -1.315 0.390 0.224 RESID 120 (A): 0.274 -0.064 ----- -0.377 0.200 -0.153 RESID 121 (T): 3.575 -0.082 ----- -0.362 0.304 0.309 RESID 122 (L): -0.854 -0.287 ----- 0.942 -1.032 0.128 RESID 123 (L): -2.006 -0.236 ----- 0.996 -1.445 -0.560 RESID 124 (G): -0.501 ----- ----- -0.904 ----- -0.348 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 43 Average Difference: -1.085 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 49 Average Difference: -0.056 +/- 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: 0.803 ppm Count: 44 Average Difference: 0.007 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 40 Average Difference: -0.136 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 43 Average Difference: -0.053 +/- 0.486 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 80 (R): N 122.919 122.919 122.246 0.673 RESID 80 (R): HA 4.472 4.472 4.228 0.244 RESID 80 (R): CA 55.393 55.393 55.469 -0.076 RESID 80 (R): CB 31.577 31.577 27.958 3.619 RESID 80 (R): H 8.751 8.751 8.524 0.227 RESID 81 (K): N 123.284 123.284 120.884 2.400 RESID 81 (K): HA 4.282 4.282 4.010 0.272 RESID 81 (K): CA 56.114 56.114 57.037 -0.923 RESID 81 (K): CB 33.719 33.719 32.470 1.249 RESID 81 (K): H 8.703 8.703 7.944 0.759 RESID 82 (V): N 122.078 122.078 126.359 -4.281 RESID 82 (V): HA 3.904 3.904 4.091 -0.187 RESID 82 (V): CA 62.794 62.794 63.162 -0.368 RESID 82 (V): CB 32.882 32.882 31.885 0.997 RESID 82 (V): H 8.376 8.376 8.085 0.291 RESID 83 (K): N 127.036 127.036 127.083 -0.047 RESID 83 (K): HA 4.746 4.746 5.038 -0.292 RESID 83 (K): CA 55.401 55.401 54.208 1.193 RESID 83 (K): CB 35.848 35.848 34.143 1.705 RESID 83 (K): H 8.499 8.499 9.049 -0.550 RESID 84 (Q): N 123.240 123.240 125.662 -2.422 RESID 84 (Q): HA 5.372 5.372 4.788 0.584 RESID 84 (Q): CA 53.852 53.852 54.932 -1.080 RESID 84 (Q): CB 32.748 32.748 31.011 1.737 RESID 84 (Q): H 8.814 8.814 8.684 0.130 RESID 85 (Y): N 125.877 125.877 123.300 2.577 RESID 85 (Y): HA 5.025 5.025 4.976 0.049 RESID 85 (Y): CA 57.542 57.542 56.797 0.745 RESID 85 (Y): CB 42.055 42.055 42.355 -0.300 RESID 85 (Y): H 9.579 9.579 9.059 0.520 RESID 86 (K): N 123.448 123.448 122.711 0.737 RESID 86 (K): HA 5.099 5.099 5.310 -0.211 RESID 86 (K): CA 54.191 54.191 54.554 -0.363 RESID 86 (K): CB 33.946 33.946 36.357 -2.411 RESID 86 (K): H 7.733 7.733 8.586 -0.853 RESID 87 (N): N 127.092 127.092 123.718 3.374 RESID 87 (N): HA 3.187 3.187 3.927 -0.740 RESID 87 (N): CA 49.455 49.455 49.077 0.378 RESID 87 (N): CB 38.242 38.242 38.819 -0.577 RESID 87 (N): H 8.669 8.669 8.694 -0.025 RESID 88 (P): HA 3.860 3.860 3.771 0.089 RESID 88 (P): CA 63.261 63.261 64.429 -1.168 RESID 88 (P): CB 31.097 31.097 31.104 -0.007 RESID 89 (H): N 118.187 118.187 113.132 5.055 RESID 89 (H): HA 4.237 4.237 4.416 -0.179 RESID 89 (H): CA 56.813 56.813 57.334 -0.521 RESID 89 (H): CB 29.186 29.186 29.997 -0.811 RESID 89 (H): H 7.542 7.542 7.969 -0.427 RESID 90 (T): N 105.622 105.622 108.136 -2.514 RESID 90 (T): HA 4.459 4.459 4.405 0.054 RESID 90 (T): CA 60.832 60.832 62.002 -1.171 RESID 90 (T): CB 70.893 70.893 70.897 -0.004 RESID 90 (T): H 6.585 6.585 7.470 -0.885 RESID 91 (G): N 112.393 112.393 111.154 1.239 RESID 91 (G): CA 45.465 45.465 45.453 0.012 RESID 91 (G): H 8.089 8.089 7.991 0.098 RESID 92 (E): N 121.128 121.128 120.799 0.329 RESID 92 (E): HA 4.208 4.208 4.555 -0.347 RESID 92 (E): CA 57.273 57.273 56.618 0.655 RESID 92 (E): CB 32.756 32.756 31.463 1.293 RESID 92 (E): H 7.549 7.549 7.792 -0.243 RESID 93 (V): N 122.395 122.395 119.103 3.292 RESID 93 (V): HA 5.442 5.442 5.551 -0.109 RESID 93 (V): CA 60.762 60.762 60.852 -0.090 RESID 93 (V): CB 34.914 34.914 35.513 -0.599 RESID 93 (V): H 8.458 8.458 8.508 -0.050 RESID 94 (I): N 123.031 123.031 120.025 3.006 RESID 94 (I): HA 4.737 4.737 4.713 0.024 RESID 94 (I): CA 59.342 59.342 59.752 -0.410 RESID 94 (I): CB 42.292 42.292 41.787 0.505 RESID 94 (I): H 8.896 8.896 9.252 -0.356 RESID 95 (E): N 124.081 124.081 121.253 2.828 RESID 95 (E): HA 5.463 5.463 5.289 0.174 RESID 95 (E): CA 54.679 54.679 55.915 -1.236 RESID 95 (E): CB 32.274 32.274 32.410 -0.137 RESID 95 (E): H 8.581 8.581 8.722 -0.141 RESID 96 (T): N 116.312 116.312 116.493 -0.181 RESID 96 (T): HA 4.931 4.931 4.681 0.250 RESID 96 (T): CA 59.617 59.617 59.885 -0.267 RESID 96 (T): CB 69.962 69.962 71.070 -1.108 RESID 96 (T): H 8.977 8.977 8.795 0.182 RESID 97 (K): N 126.298 126.298 123.367 2.931 RESID 97 (K): HA 4.780 4.780 4.769 0.011 RESID 97 (K): CA 56.116 56.116 55.816 0.300 RESID 97 (K): CB 33.954 33.954 32.621 1.333 RESID 97 (K): H 9.100 9.100 8.434 0.666 RESID 98 (G): N 108.761 108.761 106.540 2.221 RESID 98 (G): CA 45.314 45.314 44.184 1.130 RESID 98 (G): H 8.465 8.465 7.515 0.950 RESID 99 (G): N 107.419 107.419 106.383 1.036 RESID 99 (G): CA 45.707 45.707 44.559 1.147 RESID 99 (G): H 8.690 8.690 8.170 0.520 RESID 100 (N): N 121.762 121.762 119.710 2.052 RESID 100 (N): HA 4.779 4.779 4.438 0.341 RESID 100 (N): CA 52.539 52.539 53.819 -1.280 RESID 100 (N): CB 38.242 38.242 38.224 0.019 RESID 100 (N): H 8.537 8.537 8.347 0.190 RESID 101 (H): N 121.786 121.786 125.604 -3.818 RESID 101 (H): HA 4.649 4.649 4.726 -0.077 RESID 101 (H): CA 56.587 56.587 55.663 0.924 RESID 101 (H): CB 33.122 33.122 33.343 -0.221 RESID 101 (H): H 7.234 7.234 8.148 -0.914 RESID 102 (K): N 129.777 129.777 126.866 2.911 RESID 102 (K): HA 3.843 3.843 3.830 0.013 RESID 102 (K): CA 60.522 60.522 59.642 0.880 RESID 102 (K): CB 33.003 33.003 32.054 0.949 RESID 102 (K): H 9.197 9.197 8.477 0.720 RESID 103 (T): N 118.704 118.704 113.998 4.706 RESID 103 (T): HA 3.884 3.884 4.097 -0.213 RESID 103 (T): CA 66.117 66.117 66.044 0.073 RESID 103 (T): CB 67.921 67.921 68.313 -0.392 RESID 103 (T): H 8.602 8.602 8.114 0.488 RESID 104 (L): N 123.240 123.240 122.087 1.153 RESID 104 (L): HA 3.378 3.378 3.605 -0.227 RESID 104 (L): CA 58.182 58.182 57.760 0.422 RESID 104 (L): CB 42.054 42.054 41.464 0.590 RESID 104 (L): H 7.993 7.993 7.999 -0.006 RESID 105 (K): N 117.437 117.437 118.203 -0.766 RESID 105 (K): HA 3.860 3.860 3.990 -0.130 RESID 105 (K): CA 60.606 60.606 58.940 1.666 RESID 105 (K): CB 32.067 32.067 31.714 0.353 RESID 105 (K): H 8.103 8.103 7.932 0.171 RESID 106 (E): N 122.184 122.184 120.276 1.908 RESID 106 (E): HA 4.175 4.175 4.138 0.037 RESID 106 (E): CA 59.521 59.521 59.480 0.041 RESID 106 (E): CB 29.097 29.097 29.549 -0.452 RESID 106 (E): H 7.678 7.678 7.711 -0.033 RESID 107 (W): N 121.761 121.761 120.081 1.680 RESID 107 (W): HA 5.128 5.128 4.906 0.222 RESID 107 (W): CA 58.667 58.667 58.928 -0.261 RESID 107 (W): CB 29.426 29.426 28.934 0.492 RESID 107 (W): H 9.033 9.033 8.550 0.483 RESID 108 (K): N 120.390 120.390 119.128 1.262 RESID 108 (K): HA 3.720 3.720 3.906 -0.186 RESID 108 (K): CA 60.859 60.859 59.529 1.329 RESID 108 (K): CB 32.579 32.579 32.168 0.411 RESID 108 (K): H 8.918 8.918 7.867 1.051 RESID 109 (A): N 121.975 121.975 122.273 -0.298 RESID 109 (A): HA 4.169 4.169 4.155 0.014 RESID 109 (A): CA 54.668 54.668 54.665 0.003 RESID 109 (A): CB 18.198 18.198 18.413 -0.214 RESID 109 (A): H 7.911 7.911 7.662 0.249 RESID 110 (K): N 117.982 117.982 116.568 1.414 RESID 110 (K): HA 3.982 3.982 3.791 0.191 RESID 110 (K): CA 58.485 58.485 58.343 0.142 RESID 110 (K): CB 33.449 33.449 32.415 1.034 RESID 110 (K): H 7.555 7.555 8.196 -0.641 RESID 111 (W): N 116.645 116.645 116.583 0.062 RESID 111 (W): CB 30.375 30.375 31.951 -1.577 RESID 111 (W): H 8.703 8.703 8.088 0.615 RESID 112 (G): N 111.211 111.211 105.793 5.418 RESID 112 (G): CA 43.957 43.957 44.795 -0.839 RESID 112 (G): H 7.544 7.544 7.803 -0.259 RESID 113 (P): HA 3.993 3.993 4.162 -0.169 RESID 113 (P): CA 65.860 65.860 64.759 1.101 RESID 113 (P): CB 32.106 32.106 32.168 -0.062 RESID 114 (E): N 118.172 118.172 119.822 -1.650 RESID 114 (E): HA 3.966 3.966 3.888 0.078 RESID 114 (E): CA 59.912 59.912 59.919 -0.007 RESID 114 (E): CB 28.713 28.713 28.556 0.157 RESID 114 (E): H 8.477 8.477 8.604 -0.127 RESID 115 (A): N 123.454 123.454 122.943 0.511 RESID 115 (A): HA 3.939 3.939 3.882 0.057 RESID 115 (A): CA 54.530 54.530 54.560 -0.030 RESID 115 (A): CB 17.863 17.863 17.825 0.038 RESID 115 (A): H 8.144 8.144 7.982 0.162 RESID 116 (V): N 117.016 117.016 117.419 -0.403 RESID 116 (V): HA 1.934 1.934 2.971 -1.037 RESID 116 (V): CA 65.156 65.156 66.215 -1.059 RESID 116 (V): CB 31.321 31.321 31.620 -0.299 RESID 116 (V): H 7.146 7.146 7.733 -0.587 RESID 117 (E): N 117.013 117.013 117.855 -0.842 RESID 117 (E): HA 4.378 4.378 4.379 -0.001 RESID 117 (E): CA 58.845 58.845 59.232 -0.387 RESID 117 (E): CB 28.705 28.705 29.607 -0.902 RESID 117 (E): H 7.965 7.965 8.123 -0.158 RESID 118 (S): N 116.277 116.277 116.383 -0.106 RESID 118 (S): HA 4.548 4.548 4.303 0.245 RESID 118 (S): CA 60.573 60.573 61.289 -0.716 RESID 118 (S): CB 63.655 63.655 62.915 0.740 RESID 118 (S): H 7.557 7.557 7.866 -0.309 RESID 119 (W): N 124.608 124.608 118.790 5.818 RESID 119 (W): HA 5.052 5.052 4.672 0.380 RESID 119 (W): CA 54.686 54.686 55.510 -0.823 RESID 119 (W): CB 28.932 28.932 28.227 0.705 RESID 119 (W): H 7.911 7.911 7.811 0.100 RESID 120 (A): N 122.504 122.504 122.412 0.092 RESID 120 (A): HA 4.818 4.818 4.924 -0.106 RESID 120 (A): CA 51.596 51.596 51.710 -0.114 RESID 120 (A): CB 20.081 20.081 19.985 0.096 RESID 120 (A): H 7.337 7.337 7.529 -0.192 RESID 121 (T): N 117.229 117.229 113.977 3.252 RESID 121 (T): HA 4.390 4.390 4.483 -0.093 RESID 121 (T): CA 61.602 61.602 61.480 0.122 RESID 121 (T): CB 71.370 71.370 71.106 0.264 RESID 121 (T): H 8.772 8.772 8.676 0.096 RESID 122 (L): N 126.611 126.611 127.781 -1.170 RESID 122 (L): HA 4.568 4.568 4.831 -0.263 RESID 122 (L): CA 55.013 55.013 53.751 1.262 RESID 122 (L): CB 42.365 42.365 43.478 -1.113 RESID 122 (L): H 8.559 8.559 8.520 0.039 RESID 123 (L): N 125.983 125.983 126.879 -0.896 RESID 123 (L): HA 4.371 4.371 4.630 -0.259 RESID 123 (L): CA 54.919 54.919 53.736 1.183 RESID 123 (L): CB 42.297 42.297 43.603 -1.306 RESID 123 (L): H 8.501 8.501 9.082 -0.581 RESID 124 (G): N 109.947 109.947 110.716 -0.769 RESID 124 (G): CA 45.300 45.300 46.062 -0.762 RESID 124 (G): H 8.389 8.389 8.779 -0.390 N HA C CA CB H RESID 81 (K): 2.400 0.272 ----- -0.923 1.249 0.759 RESID 82 (V): -4.281 -0.187 ----- -0.368 0.997 0.291 RESID 83 (K): -0.047 -0.292 ----- 1.193 1.705 -0.550 RESID 84 (Q): -2.422 0.584 ----- -1.080 1.737 0.130 RESID 85 (Y): 2.577 0.049 ----- 0.745 -0.300 0.520 RESID 86 (K): 0.737 -0.211 ----- -0.363 -2.411 -0.853 RESID 87 (N): 3.374 -0.740 ----- 0.378 -0.577 -0.025 RESID 88 (P): ----- 0.089 ----- -1.168 -0.007 ----- RESID 89 (H): 5.055 -0.179 ----- -0.521 -0.811 -0.427 RESID 90 (T): -2.514 0.054 ----- -1.171 -0.004 -0.885 RESID 91 (G): 1.239 ----- ----- 0.012 ----- 0.098 RESID 92 (E): 0.329 -0.347 ----- 0.655 1.293 -0.243 RESID 93 (V): 3.292 -0.109 ----- -0.090 -0.599 -0.050 RESID 94 (I): 3.006 0.024 ----- -0.410 0.505 -0.356 RESID 95 (E): 2.828 0.174 ----- -1.236 -0.137 -0.141 RESID 96 (T): -0.181 0.250 ----- -0.267 -1.108 0.182 RESID 97 (K): 2.931 0.011 ----- 0.300 1.333 0.666 RESID 98 (G): 2.221 ----- ----- 1.130 ----- 0.950 RESID 99 (G): 1.036 ----- ----- 1.147 ----- 0.520 RESID 100 (N): 2.052 0.341 ----- -1.280 0.019 0.190 RESID 101 (H): -3.818 -0.077 ----- 0.924 -0.221 -0.914 RESID 102 (K): 2.911 0.013 ----- 0.880 0.949 0.720 RESID 103 (T): 4.706 -0.213 ----- 0.073 -0.392 0.488 RESID 104 (L): 1.153 -0.227 ----- 0.422 0.590 -0.006 RESID 105 (K): -0.766 -0.130 ----- 1.666 0.353 0.171 RESID 106 (E): 1.908 0.037 ----- 0.041 -0.452 -0.033 RESID 107 (W): 1.680 0.222 ----- -0.261 0.492 0.483 RESID 108 (K): 1.262 -0.186 ----- 1.329 0.411 1.051 RESID 109 (A): -0.298 0.014 ----- 0.003 -0.214 0.249 RESID 110 (K): 1.414 0.191 ----- 0.142 1.034 -0.641 RESID 111 (W): 0.062 ----- ----- ----- -1.577 0.615 RESID 112 (G): 5.418 ----- ----- -0.839 ----- -0.259 RESID 113 (P): ----- -0.169 ----- 1.101 -0.062 ----- RESID 114 (E): -1.650 0.078 ----- -0.007 0.157 -0.127 RESID 115 (A): 0.511 0.057 ----- -0.030 0.038 0.162 RESID 116 (V): -0.403 -1.037 ----- -1.059 -0.299 -0.587 RESID 117 (E): -0.842 -0.001 ----- -0.387 -0.902 -0.158 RESID 118 (S): -0.106 0.245 ----- -0.716 0.740 -0.309 RESID 119 (W): 5.818 0.380 ----- -0.823 0.705 0.100 RESID 120 (A): 0.092 -0.106 ----- -0.114 0.096 -0.192 RESID 121 (T): 3.252 -0.093 ----- 0.122 0.264 0.096 RESID 122 (L): -1.170 -0.263 ----- 1.262 -1.113 0.039 RESID 123 (L): -0.896 -0.259 ----- 1.183 -1.306 -0.581 RESID 124 (G): -0.769 ----- ----- -0.762 ----- -0.390 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 43 Average Difference: -1.018 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 49 Average Difference: -0.042 +/- 0.317 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: 0.803 ppm Count: 44 Average Difference: -0.017 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 40 Average Difference: -0.145 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 43 Average Difference: -0.023 +/- 0.483 ppm