For BMRB entry 17843: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 119.481 8.925 RESID 2 (T): HA 4.338 4.338 3.918 0.420 RESID 2 (T): C 176.278 176.278 175.649 0.629 RESID 2 (T): H 7.964 7.964 8.154 -0.190 RESID 3 (Y): N 124.128 124.128 114.791 9.337 RESID 3 (Y): HA 4.202 4.202 4.520 -0.318 RESID 3 (Y): C 175.400 175.400 176.095 -0.695 RESID 3 (Y): CA 58.072 58.072 58.625 -0.553 RESID 3 (Y): CB 38.846 38.846 37.059 1.787 RESID 3 (Y): H 8.369 8.369 8.299 0.070 RESID 4 (K): N 123.685 123.685 117.971 5.714 RESID 4 (K): HA 4.113 4.113 4.090 0.023 RESID 4 (K): C 175.956 175.956 177.537 -1.581 RESID 4 (K): CA 56.135 56.135 57.868 -1.733 RESID 4 (K): CB 32.758 32.758 32.386 0.372 RESID 4 (K): H 8.012 8.012 6.862 1.150 RESID 5 (L): N 122.275 122.275 117.736 4.539 RESID 5 (L): HA 4.176 4.176 4.249 -0.073 RESID 5 (L): C 176.937 176.937 177.566 -0.629 RESID 5 (L): CA 55.520 55.520 55.794 -0.274 RESID 5 (L): CB 42.008 42.008 43.169 -1.161 RESID 5 (L): H 7.929 7.929 7.441 0.488 RESID 6 (I): N 123.581 123.581 118.830 4.751 RESID 6 (I): HA 4.215 4.215 4.229 -0.014 RESID 6 (I): C 176.732 176.732 175.881 0.851 RESID 6 (I): CA 60.992 60.992 60.466 0.526 RESID 6 (I): CB 38.612 38.612 38.980 -0.368 RESID 6 (I): H 8.116 8.116 7.682 0.434 RESID 7 (L): N 125.222 125.222 128.996 -3.774 RESID 7 (L): HA 4.112 4.112 4.052 0.060 RESID 7 (L): C 177.405 177.405 178.409 -1.004 RESID 7 (L): CA 55.541 55.541 58.041 -2.500 RESID 7 (L): CB 42.593 42.593 41.794 0.799 RESID 7 (L): H 8.034 8.034 8.815 -0.781 RESID 8 (N): N 118.212 118.212 115.605 2.607 RESID 8 (N): HA 4.202 4.202 4.552 -0.350 RESID 8 (N): C 174.463 174.463 176.731 -2.268 RESID 8 (N): CA 53.073 53.073 55.509 -2.436 RESID 8 (N): CB 38.788 38.788 38.041 0.747 RESID 8 (N): H 8.127 8.127 8.517 -0.390 RESID 9 (L): N 122.727 122.727 117.577 5.150 RESID 9 (L): HA 4.227 4.227 4.470 -0.243 RESID 9 (L): C 177.595 177.595 178.438 -0.843 RESID 9 (L): CA 58.609 58.609 55.535 3.074 RESID 9 (L): H 8.204 8.204 7.782 0.422 RESID 10 (K): N 118.199 118.199 121.730 -3.531 RESID 10 (K): HA 4.011 4.011 4.117 -0.106 RESID 10 (K): H 7.952 7.952 8.260 -0.308 RESID 11 (Q): N 117.600 117.600 117.467 0.133 RESID 11 (Q): HA 3.984 3.984 4.345 -0.361 RESID 11 (Q): C 179.161 179.161 177.894 1.267 RESID 11 (Q): CA 56.936 56.936 58.300 -1.364 RESID 11 (Q): CB 29.889 29.889 28.556 1.333 RESID 11 (Q): H 7.586 7.586 7.799 -0.213 RESID 12 (A): N 122.858 122.858 122.660 0.198 RESID 12 (A): HA 4.011 4.011 4.133 -0.122 RESID 12 (A): C 179.161 179.161 178.762 0.399 RESID 12 (A): CA 56.000 56.000 55.396 0.604 RESID 12 (A): H 8.285 8.285 7.738 0.547 RESID 13 (K): N 116.783 116.783 118.547 -1.764 RESID 13 (K): HA 3.997 3.997 3.948 0.049 RESID 13 (K): C 177.669 177.669 178.720 -1.051 RESID 13 (K): CA 59.502 59.502 59.144 0.358 RESID 13 (K): H 8.086 8.086 7.750 0.336 RESID 14 (E): N 116.603 116.603 120.489 -3.886 RESID 14 (E): HA 4.023 4.023 4.066 -0.043 RESID 14 (E): C 180.113 180.113 179.181 0.932 RESID 14 (E): CA 58.755 58.755 59.383 -0.628 RESID 14 (E): CB 29.831 29.831 29.459 0.372 RESID 14 (E): H 7.533 7.533 7.662 -0.129 RESID 15 (E): N 119.346 119.346 119.769 -0.423 RESID 15 (E): HA 4.036 4.036 4.128 -0.092 RESID 15 (E): C 178.283 178.283 178.845 -0.562 RESID 15 (E): CA 57.054 57.054 58.916 -1.862 RESID 15 (E): CB 29.948 29.948 29.531 0.417 RESID 15 (E): H 8.284 8.284 8.208 0.076 RESID 16 (A): N 122.070 122.070 122.875 -0.805 RESID 16 (A): HA 4.023 4.023 4.170 -0.147 RESID 16 (A): CA 55.228 55.228 55.291 -0.063 RESID 16 (A): H 8.338 8.338 7.887 0.451 RESID 18 (K): C 178.327 178.327 178.572 -0.245 RESID 18 (K): CA 57.580 57.580 60.119 -2.539 RESID 18 (K): CB 32.465 32.465 32.299 0.166 RESID 19 (E): N 118.876 118.876 119.072 -0.196 RESID 19 (E): HA 4.164 4.164 4.091 0.073 RESID 19 (E): C 178.210 178.210 179.310 -1.100 RESID 19 (E): CA 57.816 57.816 59.328 -1.512 RESID 19 (E): CB 29.597 29.597 29.655 -0.058 RESID 19 (E): H 8.187 8.187 7.945 0.242 RESID 20 (L): N 120.207 120.207 120.904 -0.697 RESID 20 (L): HA 4.100 4.100 4.103 -0.003 RESID 20 (L): C 178.825 178.825 178.953 -0.128 RESID 20 (L): CA 57.555 57.555 58.127 -0.572 RESID 20 (L): H 7.957 7.957 7.720 0.237 RESID 21 (V): N 122.396 122.396 118.638 3.758 RESID 21 (V): C 177.830 177.830 177.673 0.157 RESID 21 (V): H 8.807 8.807 8.080 0.727 RESID 22 (D): N 122.142 122.142 121.193 0.949 RESID 22 (D): HA 4.190 4.190 4.465 -0.275 RESID 22 (D): H 8.146 8.146 8.089 0.057 RESID 23 (A): C 177.615 177.615 178.534 -0.919 RESID 24 (G): N 108.124 108.124 107.007 1.117 RESID 24 (G): C 174.273 174.273 174.668 -0.395 RESID 24 (G): CA 45.228 45.228 44.958 0.270 RESID 24 (G): H 8.015 8.015 7.708 0.307 RESID 25 (I): N 118.141 118.141 122.220 -4.079 RESID 25 (I): HA 3.972 3.972 4.208 -0.236 RESID 25 (I): C 175.810 175.810 175.377 0.433 RESID 25 (I): CA 58.185 58.185 60.206 -2.021 RESID 25 (I): H 7.776 7.776 8.386 -0.610 RESID 26 (A): N 127.540 127.540 129.934 -2.394 RESID 26 (A): HA 4.087 4.087 3.932 0.155 RESID 26 (A): C 177.683 177.683 179.107 -1.424 RESID 26 (A): CA 54.774 54.774 55.721 -0.947 RESID 26 (A): CB 18.824 18.824 18.652 0.172 RESID 26 (A): H 8.316 8.316 8.044 0.272 RESID 27 (E): N 120.829 120.829 118.384 2.445 RESID 27 (E): HA 4.138 4.138 4.049 0.089 RESID 27 (E): C 176.322 176.322 178.642 -2.320 RESID 27 (E): CA 57.116 57.116 60.066 -2.950 RESID 27 (E): H 8.188 8.188 8.729 -0.541 RESID 28 (K): N 116.307 116.307 116.912 -0.605 RESID 28 (K): HA 3.908 3.908 4.082 -0.174 RESID 28 (K): C 177.464 177.464 178.713 -1.249 RESID 28 (K): H 8.018 8.018 7.686 0.332 RESID 29 (Y): N 117.013 117.013 121.226 -4.213 RESID 29 (Y): C 177.595 177.595 176.656 0.939 RESID 29 (Y): CA 59.629 59.629 61.400 -1.771 RESID 29 (Y): CB 38.144 38.144 38.115 0.029 RESID 29 (Y): H 7.291 7.291 7.992 -0.701 RESID 30 (F): N 118.973 118.973 114.734 4.239 RESID 30 (F): HA 4.087 4.087 4.383 -0.296 RESID 30 (F): C 177.083 177.083 176.777 0.306 RESID 30 (F): CA 57.933 57.933 60.435 -2.502 RESID 30 (F): CB 45.052 45.052 39.831 5.221 RESID 30 (F): H 7.957 7.957 8.026 -0.069 RESID 31 (K): N 118.711 118.711 118.135 0.576 RESID 31 (K): HA 4.011 4.011 4.242 -0.231 RESID 31 (K): C 177.449 177.449 177.714 -0.265 RESID 31 (K): CA 58.843 58.843 58.214 0.629 RESID 31 (K): H 7.863 7.863 7.778 0.085 RESID 32 (L): N 117.926 117.926 121.482 -3.556 RESID 32 (L): HA 3.818 3.818 3.759 0.059 RESID 32 (L): CA 57.112 57.112 57.813 -0.701 RESID 32 (L): H 7.297 7.297 7.612 -0.315 RESID 33 (I): N 118.783 118.783 117.771 1.012 RESID 33 (I): HA 3.985 3.985 3.835 0.150 RESID 33 (I): CA 61.814 61.814 62.714 -0.900 RESID 33 (I): H 7.709 7.709 7.509 0.200 RESID 35 (N): C 175.400 175.400 174.490 0.910 RESID 35 (N): CA 52.286 52.286 52.190 0.096 RESID 35 (N): CB 38.905 38.905 38.600 0.305 RESID 36 (A): N 124.207 124.207 123.279 0.928 RESID 36 (A): HA 4.957 4.957 4.604 0.353 RESID 36 (A): CA 53.501 53.501 51.994 1.507 RESID 36 (A): H 7.292 7.292 7.671 -0.379 RESID 37 (K): C 176.761 176.761 176.130 0.631 RESID 37 (K): CA 56.292 56.292 58.290 -1.998 RESID 38 (T): N 106.253 106.253 107.523 -1.270 RESID 38 (T): HA 4.407 4.407 4.570 -0.163 RESID 38 (T): C 174.112 174.112 175.052 -0.940 RESID 38 (T): H 7.273 7.273 7.303 -0.030 RESID 39 (V): N 122.396 122.396 121.241 1.155 RESID 39 (V): HA 3.972 3.972 3.351 0.621 RESID 39 (V): C 176.527 176.527 176.457 0.070 RESID 39 (V): CA 67.551 67.551 65.008 2.543 RESID 39 (V): H 8.821 8.821 8.495 0.326 RESID 40 (E): N 117.771 117.771 118.807 -1.036 RESID 40 (E): HA 3.921 3.921 4.092 -0.171 RESID 40 (E): C 179.574 179.574 178.729 0.845 RESID 40 (E): CA 60.094 60.094 59.458 0.636 RESID 40 (E): H 8.596 8.596 8.550 0.046 RESID 41 (G): N 108.656 108.656 108.561 0.095 RESID 41 (G): C 176.264 176.264 175.510 0.754 RESID 41 (G): CA 45.579 45.579 46.808 -1.229 RESID 41 (G): H 7.945 7.945 7.929 0.016 RESID 42 (V): N 121.716 121.716 121.334 0.382 RESID 42 (V): C 177.273 177.273 177.641 -0.368 RESID 42 (V): CA 66.732 66.732 65.872 0.860 RESID 42 (V): H 7.809 7.809 7.610 0.199 RESID 43 (W): N 118.909 118.909 119.463 -0.554 RESID 43 (W): HA 3.947 3.947 4.441 -0.494 RESID 43 (W): C 178.781 178.781 178.742 0.039 RESID 43 (W): CA 59.604 59.604 59.402 0.202 RESID 43 (W): H 7.498 7.498 7.934 -0.436 RESID 44 (T): N 116.154 116.154 116.705 -0.551 RESID 44 (T): HA 3.985 3.985 4.117 -0.132 RESID 44 (T): C 177.639 177.639 176.842 0.797 RESID 44 (T): CA 66.629 66.629 67.064 -0.435 RESID 44 (T): H 8.157 8.157 8.158 -0.001 RESID 45 (Y): N 121.630 121.630 120.321 1.309 RESID 45 (Y): HA 4.228 4.228 4.357 -0.129 RESID 45 (Y): H 8.066 8.066 7.938 0.128 RESID 46 (K): N 119.502 119.502 120.639 -1.137 RESID 46 (K): CA 59.619 59.619 60.566 -0.947 RESID 46 (K): H 8.422 8.422 8.169 0.253 RESID 47 (D): N 117.441 117.441 118.231 -0.790 RESID 47 (D): HA 4.011 4.011 4.468 -0.457 RESID 47 (D): C 174.917 174.917 178.871 -3.954 RESID 47 (D): H 7.446 7.446 7.854 -0.408 RESID 48 (E): N 121.387 121.387 119.952 1.435 RESID 48 (E): HA 3.959 3.959 3.947 0.012 RESID 48 (E): CA 59.897 59.897 58.444 1.453 RESID 48 (E): H 7.718 7.718 7.537 0.181 RESID 50 (K): C 176.922 176.922 179.174 -2.252 RESID 51 (T): N 110.556 110.556 116.524 -5.968 RESID 51 (T): HA 4.164 4.164 3.999 0.165 RESID 51 (T): C 175.429 175.429 175.484 -0.055 RESID 51 (T): H 7.510 7.510 7.588 -0.078 RESID 52 (F): N 121.424 121.424 117.539 3.885 RESID 52 (F): HA 3.742 3.742 4.519 -0.777 RESID 52 (F): C 177.914 177.914 177.382 0.532 RESID 52 (F): H 7.574 7.574 7.925 -0.351 RESID 53 (T): N 114.075 114.075 115.228 -1.153 RESID 53 (T): C 177.639 177.639 174.881 2.758 RESID 53 (T): H 7.897 7.897 8.012 -0.115 RESID 54 (V): N 122.414 122.414 122.970 -0.556 RESID 54 (V): HA 4.241 4.241 3.950 0.291 RESID 54 (V): C 179.601 179.601 175.628 3.973 RESID 54 (V): CA 62.668 62.668 63.157 -0.489 RESID 54 (V): CB 32.816 32.816 31.920 0.896 RESID 54 (V): H 8.069 8.069 7.753 0.316 RESID 55 (T): N 118.343 118.343 117.265 1.078 RESID 55 (T): HA 4.126 4.126 4.538 -0.412 RESID 55 (T): C 173.658 173.658 174.754 -1.096 RESID 55 (T): CA 61.819 61.819 61.603 0.216 RESID 55 (T): CB 70.154 70.154 70.012 0.142 RESID 55 (T): H 8.189 8.189 8.472 -0.283 N HA C CA CB H RESID 3 (Y): 9.337 -0.318 -0.695 -0.553 1.787 0.070 RESID 4 (K): 5.714 0.023 -1.581 -1.733 0.372 1.150 RESID 5 (L): 4.539 -0.073 -0.629 -0.274 -1.161 0.488 RESID 6 (I): 4.751 -0.014 0.851 0.526 -0.368 0.434 RESID 7 (L): -3.774 0.060 -1.004 -2.500 0.799 -0.781 RESID 8 (N): 2.607 -0.350 -2.268 -2.436 0.747 -0.390 RESID 9 (L): 5.150 -0.243 -0.843 3.074 ----- 0.422 RESID 10 (K): -3.531 -0.106 ----- ----- ----- -0.308 RESID 11 (Q): 0.133 -0.361 1.267 -1.364 1.333 -0.213 RESID 12 (A): 0.198 -0.122 0.399 0.604 ----- 0.547 RESID 13 (K): -1.764 0.049 -1.051 0.358 ----- 0.336 RESID 14 (E): -3.886 -0.043 0.932 -0.628 0.372 -0.129 RESID 15 (E): -0.423 -0.092 -0.562 -1.862 0.417 0.076 RESID 16 (A): -0.805 -0.147 ----- -0.063 ----- 0.451 RESID 18 (K): ----- ----- -0.245 -2.539 0.166 ----- RESID 19 (E): -0.196 0.073 -1.100 -1.512 -0.058 0.242 RESID 20 (L): -0.697 -0.003 -0.128 -0.572 ----- 0.237 RESID 21 (V): 3.758 ----- 0.157 ----- ----- 0.727 RESID 22 (D): 0.949 -0.275 ----- ----- ----- 0.057 RESID 23 (A): ----- ----- -0.919 ----- ----- ----- RESID 24 (G): 1.117 ----- -0.395 0.270 ----- 0.307 RESID 25 (I): -4.079 -0.236 0.433 -2.021 ----- -0.610 RESID 26 (A): -2.394 0.155 -1.424 -0.947 0.172 0.272 RESID 27 (E): 2.445 0.089 -2.320 -2.950 ----- -0.541 RESID 28 (K): -0.605 -0.174 -1.249 ----- ----- 0.332 RESID 29 (Y): -4.213 ----- 0.939 -1.771 0.029 -0.701 RESID 30 (F): 4.239 -0.296 0.306 -2.502 5.221 -0.069 RESID 31 (K): 0.576 -0.231 -0.265 0.629 ----- 0.085 RESID 32 (L): -3.556 0.059 ----- -0.701 ----- -0.315 RESID 33 (I): 1.012 0.150 ----- -0.900 ----- 0.200 RESID 35 (N): ----- ----- 0.910 0.096 0.305 ----- RESID 36 (A): 0.928 0.353 ----- 1.507 ----- -0.379 RESID 37 (K): ----- ----- 0.631 -1.998 ----- ----- RESID 38 (T): -1.270 -0.163 -0.940 ----- ----- -0.030 RESID 39 (V): 1.155 0.621 0.070 2.543 ----- 0.326 RESID 40 (E): -1.036 -0.171 0.845 0.636 ----- 0.046 RESID 41 (G): 0.095 ----- 0.754 -1.229 ----- 0.016 RESID 42 (V): 0.382 ----- -0.368 0.860 ----- 0.199 RESID 43 (W): -0.554 -0.494 0.039 0.202 ----- -0.436 RESID 44 (T): -0.551 -0.132 0.797 -0.435 ----- -0.001 RESID 45 (Y): 1.309 -0.129 ----- ----- ----- 0.128 RESID 46 (K): -1.137 ----- ----- -0.947 ----- 0.253 RESID 47 (D): -0.790 -0.457 -3.954 ----- ----- -0.408 RESID 48 (E): 1.435 0.012 ----- 1.453 ----- 0.181 RESID 50 (K): ----- ----- -2.252 ----- ----- ----- RESID 51 (T): -5.968 0.165 -0.055 ----- ----- -0.078 RESID 52 (F): 3.885 -0.777 0.532 ----- ----- -0.351 RESID 53 (T): -1.153 ----- 2.758 ----- ----- -0.115 RESID 54 (V): -0.556 0.291 3.973 -0.489 0.896 0.316 RESID 55 (T): 1.078 -0.412 -1.096 0.216 0.142 -0.283 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 46 Average Difference: -0.495 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 39 Average Difference: 0.085 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 42 Average Difference: 0.193 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 38 Average Difference: 0.525 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.462 ppm Count: 17 Average Difference: -0.657 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 46 Average Difference: -0.034 +/- 0.388 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 121.026 7.380 RESID 2 (T): HA 4.338 4.338 4.065 0.273 RESID 2 (T): C 176.278 176.278 176.184 0.094 RESID 2 (T): H 7.964 7.964 8.492 -0.528 RESID 3 (Y): N 124.128 124.128 119.674 4.454 RESID 3 (Y): HA 4.202 4.202 4.298 -0.096 RESID 3 (Y): C 175.400 175.400 176.940 -1.540 RESID 3 (Y): CA 58.072 58.072 58.633 -0.561 RESID 3 (Y): CB 38.846 38.846 37.254 1.592 RESID 3 (Y): H 8.369 8.369 8.263 0.106 RESID 4 (K): N 123.685 123.685 114.644 9.041 RESID 4 (K): HA 4.113 4.113 3.078 1.035 RESID 4 (K): C 175.956 175.956 176.494 -0.538 RESID 4 (K): CA 56.135 56.135 56.025 0.110 RESID 4 (K): CB 32.758 32.758 32.079 0.679 RESID 4 (K): H 8.012 8.012 7.446 0.566 RESID 5 (L): N 122.275 122.275 118.210 4.065 RESID 5 (L): HA 4.176 4.176 4.071 0.105 RESID 5 (L): C 176.937 176.937 176.854 0.083 RESID 5 (L): CA 55.520 55.520 54.441 1.079 RESID 5 (L): CB 42.008 42.008 43.047 -1.039 RESID 5 (L): H 7.929 7.929 7.353 0.576 RESID 6 (I): N 123.581 123.581 120.441 3.140 RESID 6 (I): HA 4.215 4.215 4.127 0.088 RESID 6 (I): C 176.732 176.732 176.510 0.222 RESID 6 (I): CA 60.992 60.992 61.825 -0.833 RESID 6 (I): CB 38.612 38.612 37.868 0.744 RESID 6 (I): H 8.116 8.116 7.221 0.895 RESID 7 (L): N 125.222 125.222 128.096 -2.874 RESID 7 (L): HA 4.112 4.112 4.446 -0.334 RESID 7 (L): C 177.405 177.405 176.603 0.802 RESID 7 (L): CA 55.541 55.541 55.882 -0.341 RESID 7 (L): CB 42.593 42.593 42.362 0.230 RESID 7 (L): H 8.034 8.034 8.617 -0.583 RESID 8 (N): N 118.212 118.212 117.815 0.397 RESID 8 (N): HA 4.202 4.202 4.673 -0.471 RESID 8 (N): C 174.463 174.463 176.142 -1.679 RESID 8 (N): CA 53.073 53.073 52.637 0.436 RESID 8 (N): CB 38.788 38.788 38.894 -0.106 RESID 8 (N): H 8.127 8.127 7.606 0.521 RESID 9 (L): N 122.727 122.727 129.434 -6.707 RESID 9 (L): HA 4.227 4.227 3.968 0.259 RESID 9 (L): C 177.595 177.595 177.802 -0.207 RESID 9 (L): CA 58.609 58.609 57.707 0.902 RESID 9 (L): H 8.204 8.204 8.929 -0.725 RESID 10 (K): N 118.199 118.199 119.612 -1.413 RESID 10 (K): HA 4.011 4.011 3.887 0.124 RESID 10 (K): H 7.952 7.952 8.388 -0.436 RESID 11 (Q): N 117.600 117.600 117.419 0.181 RESID 11 (Q): HA 3.984 3.984 4.279 -0.295 RESID 11 (Q): C 179.161 179.161 178.476 0.685 RESID 11 (Q): CA 56.936 56.936 58.974 -2.038 RESID 11 (Q): CB 29.889 29.889 28.590 1.299 RESID 11 (Q): H 7.586 7.586 8.636 -1.050 RESID 12 (A): N 122.858 122.858 123.325 -0.467 RESID 12 (A): HA 4.011 4.011 3.987 0.024 RESID 12 (A): C 179.161 179.161 179.397 -0.236 RESID 12 (A): CA 56.000 56.000 55.495 0.506 RESID 12 (A): H 8.285 8.285 8.580 -0.295 RESID 13 (K): N 116.783 116.783 118.829 -2.046 RESID 13 (K): HA 3.997 3.997 3.992 0.005 RESID 13 (K): C 177.669 177.669 179.071 -1.402 RESID 13 (K): CA 59.502 59.502 59.938 -0.437 RESID 13 (K): H 8.086 8.086 8.358 -0.272 RESID 14 (E): N 116.603 116.603 119.612 -3.009 RESID 14 (E): HA 4.023 4.023 3.983 0.040 RESID 14 (E): C 180.113 180.113 179.405 0.708 RESID 14 (E): CA 58.755 58.755 59.688 -0.933 RESID 14 (E): CB 29.831 29.831 29.435 0.396 RESID 14 (E): H 7.533 7.533 8.018 -0.485 RESID 15 (E): N 119.346 119.346 118.977 0.369 RESID 15 (E): HA 4.036 4.036 4.008 0.028 RESID 15 (E): C 178.283 178.283 178.556 -0.273 RESID 15 (E): CA 57.054 57.054 58.606 -1.552 RESID 15 (E): CB 29.948 29.948 28.941 1.007 RESID 15 (E): H 8.284 8.284 8.003 0.281 RESID 16 (A): N 122.070 122.070 122.153 -0.083 RESID 16 (A): HA 4.023 4.023 3.984 0.039 RESID 16 (A): CA 55.228 55.228 54.837 0.390 RESID 16 (A): H 8.338 8.338 7.694 0.644 RESID 18 (K): C 178.327 178.327 178.575 -0.248 RESID 18 (K): CA 57.580 57.580 59.978 -2.398 RESID 18 (K): CB 32.465 32.465 32.113 0.352 RESID 19 (E): N 118.876 118.876 119.083 -0.207 RESID 19 (E): HA 4.164 4.164 4.167 -0.003 RESID 19 (E): C 178.210 178.210 179.112 -0.902 RESID 19 (E): CA 57.816 57.816 59.460 -1.644 RESID 19 (E): CB 29.597 29.597 29.350 0.247 RESID 19 (E): H 8.187 8.187 7.986 0.201 RESID 20 (L): N 120.207 120.207 119.600 0.607 RESID 20 (L): HA 4.100 4.100 4.122 -0.022 RESID 20 (L): C 178.825 178.825 179.177 -0.352 RESID 20 (L): CA 57.555 57.555 57.559 -0.004 RESID 20 (L): H 7.957 7.957 7.516 0.441 RESID 21 (V): N 122.396 122.396 120.492 1.904 RESID 21 (V): C 177.830 177.830 178.150 -0.320 RESID 21 (V): H 8.807 8.807 8.417 0.390 RESID 22 (D): N 122.142 122.142 120.138 2.004 RESID 22 (D): HA 4.190 4.190 4.460 -0.270 RESID 22 (D): H 8.146 8.146 8.260 -0.114 RESID 23 (A): C 177.615 177.615 178.430 -0.815 RESID 24 (G): N 108.124 108.124 105.126 2.998 RESID 24 (G): C 174.273 174.273 174.304 -0.031 RESID 24 (G): CA 45.228 45.228 44.671 0.557 RESID 24 (G): H 8.015 8.015 7.970 0.045 RESID 25 (I): N 118.141 118.141 122.383 -4.242 RESID 25 (I): HA 3.972 3.972 4.337 -0.365 RESID 25 (I): C 175.810 175.810 174.848 0.962 RESID 25 (I): CA 58.185 58.185 60.564 -2.379 RESID 25 (I): H 7.776 7.776 8.288 -0.512 RESID 26 (A): N 127.540 127.540 130.507 -2.967 RESID 26 (A): HA 4.087 4.087 4.709 -0.622 RESID 26 (A): C 177.683 177.683 178.866 -1.183 RESID 26 (A): CA 54.774 54.774 54.329 0.445 RESID 26 (A): CB 18.824 18.824 19.148 -0.324 RESID 26 (A): H 8.316 8.316 8.885 -0.569 RESID 27 (E): N 120.829 120.829 118.843 1.986 RESID 27 (E): HA 4.138 4.138 4.170 -0.032 RESID 27 (E): C 176.322 176.322 178.430 -2.108 RESID 27 (E): CA 57.116 57.116 59.297 -2.181 RESID 27 (E): H 8.188 8.188 8.663 -0.475 RESID 28 (K): N 116.307 116.307 117.213 -0.906 RESID 28 (K): HA 3.908 3.908 4.168 -0.260 RESID 28 (K): C 177.464 177.464 178.875 -1.411 RESID 28 (K): H 8.018 8.018 8.494 -0.476 RESID 29 (Y): N 117.013 117.013 119.019 -2.006 RESID 29 (Y): C 177.595 177.595 177.467 0.128 RESID 29 (Y): CA 59.629 59.629 60.962 -1.333 RESID 29 (Y): CB 38.144 38.144 37.470 0.674 RESID 29 (Y): H 7.291 7.291 8.019 -0.728 RESID 30 (F): N 118.973 118.973 117.849 1.124 RESID 30 (F): HA 4.087 4.087 3.968 0.119 RESID 30 (F): C 177.083 177.083 175.588 1.495 RESID 30 (F): CA 57.933 57.933 60.390 -2.457 RESID 30 (F): CB 45.052 45.052 39.203 5.849 RESID 30 (F): H 7.957 7.957 7.061 0.896 RESID 31 (K): N 118.711 118.711 117.595 1.116 RESID 31 (K): HA 4.011 4.011 4.148 -0.137 RESID 31 (K): C 177.449 177.449 178.411 -0.962 RESID 31 (K): CA 58.843 58.843 57.978 0.865 RESID 31 (K): H 7.863 7.863 7.344 0.519 RESID 32 (L): N 117.926 117.926 120.535 -2.609 RESID 32 (L): HA 3.818 3.818 3.837 -0.019 RESID 32 (L): CA 57.112 57.112 57.540 -0.428 RESID 32 (L): H 7.297 7.297 7.951 -0.654 RESID 33 (I): N 118.783 118.783 116.332 2.451 RESID 33 (I): HA 3.985 3.985 3.955 0.030 RESID 33 (I): CA 61.814 61.814 64.169 -2.355 RESID 33 (I): H 7.709 7.709 7.302 0.407 RESID 35 (N): C 175.400 175.400 174.285 1.115 RESID 35 (N): CA 52.286 52.286 52.072 0.214 RESID 35 (N): CB 38.905 38.905 38.078 0.827 RESID 36 (A): N 124.207 124.207 122.315 1.892 RESID 36 (A): HA 4.957 4.957 4.478 0.479 RESID 36 (A): CA 53.501 53.501 52.033 1.468 RESID 36 (A): H 7.292 7.292 7.906 -0.614 RESID 37 (K): C 176.761 176.761 176.002 0.759 RESID 37 (K): CA 56.292 56.292 57.432 -1.141 RESID 38 (T): N 106.253 106.253 108.636 -2.383 RESID 38 (T): HA 4.407 4.407 4.370 0.037 RESID 38 (T): C 174.112 174.112 174.539 -0.427 RESID 38 (T): H 7.273 7.273 7.307 -0.034 RESID 39 (V): N 122.396 122.396 122.281 0.115 RESID 39 (V): HA 3.972 3.972 3.566 0.406 RESID 39 (V): C 176.527 176.527 176.344 0.183 RESID 39 (V): CA 67.551 67.551 64.466 3.085 RESID 39 (V): H 8.821 8.821 8.556 0.265 RESID 40 (E): N 117.771 117.771 118.759 -0.988 RESID 40 (E): HA 3.921 3.921 3.614 0.307 RESID 40 (E): C 179.574 179.574 178.580 0.994 RESID 40 (E): CA 60.094 60.094 59.325 0.769 RESID 40 (E): H 8.596 8.596 8.499 0.097 RESID 41 (G): N 108.656 108.656 108.344 0.312 RESID 41 (G): C 176.264 176.264 175.272 0.992 RESID 41 (G): CA 45.579 45.579 46.699 -1.120 RESID 41 (G): H 7.945 7.945 7.763 0.182 RESID 42 (V): N 121.716 121.716 121.238 0.478 RESID 42 (V): C 177.273 177.273 177.797 -0.524 RESID 42 (V): CA 66.732 66.732 65.732 1.000 RESID 42 (V): H 7.809 7.809 7.113 0.696 RESID 43 (W): N 118.909 118.909 119.568 -0.659 RESID 43 (W): HA 3.947 3.947 4.418 -0.471 RESID 43 (W): C 178.781 178.781 179.056 -0.275 RESID 43 (W): CA 59.604 59.604 59.542 0.062 RESID 43 (W): H 7.498 7.498 8.073 -0.575 RESID 44 (T): N 116.154 116.154 115.580 0.574 RESID 44 (T): HA 3.985 3.985 4.146 -0.161 RESID 44 (T): C 177.639 177.639 177.111 0.528 RESID 44 (T): CA 66.629 66.629 66.409 0.220 RESID 44 (T): H 8.157 8.157 7.846 0.311 RESID 45 (Y): N 121.630 121.630 121.212 0.418 RESID 45 (Y): HA 4.228 4.228 4.277 -0.049 RESID 45 (Y): H 8.066 8.066 8.052 0.014 RESID 46 (K): N 119.502 119.502 120.331 -0.829 RESID 46 (K): CA 59.619 59.619 59.706 -0.087 RESID 46 (K): H 8.422 8.422 7.721 0.701 RESID 47 (D): N 117.441 117.441 118.317 -0.876 RESID 47 (D): HA 4.011 4.011 4.370 -0.359 RESID 47 (D): C 174.917 174.917 178.340 -3.423 RESID 47 (D): H 7.446 7.446 8.029 -0.583 RESID 48 (E): N 121.387 121.387 118.667 2.720 RESID 48 (E): HA 3.959 3.959 3.922 0.037 RESID 48 (E): CA 59.897 59.897 59.027 0.870 RESID 48 (E): H 7.718 7.718 7.459 0.259 RESID 50 (K): C 176.922 176.922 178.651 -1.729 RESID 51 (T): N 110.556 110.556 115.941 -5.385 RESID 51 (T): HA 4.164 4.164 4.066 0.098 RESID 51 (T): C 175.429 175.429 176.864 -1.435 RESID 51 (T): H 7.510 7.510 7.491 0.019 RESID 52 (F): N 121.424 121.424 120.406 1.018 RESID 52 (F): HA 3.742 3.742 4.578 -0.836 RESID 52 (F): C 177.914 177.914 178.563 -0.649 RESID 52 (F): H 7.574 7.574 7.474 0.100 RESID 53 (T): N 114.075 114.075 114.970 -0.895 RESID 53 (T): C 177.639 177.639 176.320 1.319 RESID 53 (T): H 7.897 7.897 8.134 -0.237 RESID 54 (V): N 122.414 122.414 119.861 2.553 RESID 54 (V): HA 4.241 4.241 3.799 0.442 RESID 54 (V): C 179.601 179.601 177.483 2.118 RESID 54 (V): CA 62.668 62.668 65.284 -2.616 RESID 54 (V): CB 32.816 32.816 32.099 0.717 RESID 54 (V): H 8.069 8.069 7.744 0.325 RESID 55 (T): N 118.343 118.343 109.820 8.523 RESID 55 (T): HA 4.126 4.126 4.306 -0.180 RESID 55 (T): C 173.658 173.658 175.431 -1.773 RESID 55 (T): CA 61.819 61.819 63.461 -1.642 RESID 55 (T): CB 70.154 70.154 69.368 0.786 RESID 55 (T): H 8.189 8.189 8.022 0.167 N HA C CA CB H RESID 3 (Y): 4.454 -0.096 -1.540 -0.561 1.592 0.106 RESID 4 (K): 9.041 1.035 -0.538 0.110 0.679 0.566 RESID 5 (L): 4.065 0.105 0.083 1.079 -1.039 0.576 RESID 6 (I): 3.140 0.088 0.222 -0.833 0.744 0.895 RESID 7 (L): -2.874 -0.334 0.802 -0.341 0.230 -0.583 RESID 8 (N): 0.397 -0.471 -1.679 0.436 -0.106 0.521 RESID 9 (L): -6.707 0.259 -0.207 0.902 ----- -0.725 RESID 10 (K): -1.413 0.124 ----- ----- ----- -0.436 RESID 11 (Q): 0.181 -0.295 0.685 -2.038 1.299 -1.050 RESID 12 (A): -0.467 0.024 -0.236 0.506 ----- -0.295 RESID 13 (K): -2.046 0.005 -1.402 -0.437 ----- -0.272 RESID 14 (E): -3.009 0.040 0.708 -0.933 0.396 -0.485 RESID 15 (E): 0.369 0.028 -0.273 -1.552 1.007 0.281 RESID 16 (A): -0.083 0.039 ----- 0.390 ----- 0.644 RESID 18 (K): ----- ----- -0.248 -2.398 0.352 ----- RESID 19 (E): -0.207 -0.003 -0.902 -1.644 0.247 0.201 RESID 20 (L): 0.607 -0.022 -0.352 -0.004 ----- 0.441 RESID 21 (V): 1.904 ----- -0.320 ----- ----- 0.390 RESID 22 (D): 2.004 -0.270 ----- ----- ----- -0.114 RESID 23 (A): ----- ----- -0.815 ----- ----- ----- RESID 24 (G): 2.998 ----- -0.031 0.557 ----- 0.045 RESID 25 (I): -4.242 -0.365 0.962 -2.379 ----- -0.512 RESID 26 (A): -2.967 -0.622 -1.183 0.445 -0.324 -0.569 RESID 27 (E): 1.986 -0.032 -2.108 -2.181 ----- -0.475 RESID 28 (K): -0.906 -0.260 -1.411 ----- ----- -0.476 RESID 29 (Y): -2.006 ----- 0.128 -1.333 0.674 -0.728 RESID 30 (F): 1.124 0.119 1.495 -2.457 5.849 0.896 RESID 31 (K): 1.116 -0.137 -0.962 0.865 ----- 0.519 RESID 32 (L): -2.609 -0.019 ----- -0.428 ----- -0.654 RESID 33 (I): 2.451 0.030 ----- -2.355 ----- 0.407 RESID 35 (N): ----- ----- 1.115 0.214 0.827 ----- RESID 36 (A): 1.892 0.479 ----- 1.468 ----- -0.614 RESID 37 (K): ----- ----- 0.759 -1.141 ----- ----- RESID 38 (T): -2.383 0.037 -0.427 ----- ----- -0.034 RESID 39 (V): 0.115 0.406 0.183 3.085 ----- 0.265 RESID 40 (E): -0.988 0.307 0.994 0.769 ----- 0.097 RESID 41 (G): 0.312 ----- 0.992 -1.120 ----- 0.182 RESID 42 (V): 0.478 ----- -0.524 1.000 ----- 0.696 RESID 43 (W): -0.659 -0.471 -0.275 0.062 ----- -0.575 RESID 44 (T): 0.574 -0.161 0.528 0.220 ----- 0.311 RESID 45 (Y): 0.418 -0.049 ----- ----- ----- 0.014 RESID 46 (K): -0.829 ----- ----- -0.087 ----- 0.701 RESID 47 (D): -0.876 -0.359 -3.423 ----- ----- -0.583 RESID 48 (E): 2.720 0.037 ----- 0.870 ----- 0.259 RESID 50 (K): ----- ----- -1.729 ----- ----- ----- RESID 51 (T): -5.385 0.098 -1.435 ----- ----- 0.019 RESID 52 (F): 1.018 -0.836 -0.649 ----- ----- 0.100 RESID 53 (T): -0.895 ----- 1.319 ----- ----- -0.237 RESID 54 (V): 2.553 0.442 2.118 -2.616 0.717 0.325 RESID 55 (T): 8.523 -0.180 -1.773 -1.642 0.786 0.167 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 46 Average Difference: -0.441 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 39 Average Difference: 0.026 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 42 Average Difference: 0.268 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 38 Average Difference: 0.408 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 17 Average Difference: -0.819 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 46 Average Difference: 0.007 +/- 0.499 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 119.230 9.176 RESID 2 (T): HA 4.338 4.338 4.417 -0.079 RESID 2 (T): C 176.278 176.278 175.547 0.731 RESID 2 (T): H 7.964 7.964 8.005 -0.041 RESID 3 (Y): N 124.128 124.128 126.612 -2.484 RESID 3 (Y): HA 4.202 4.202 4.169 0.033 RESID 3 (Y): C 175.400 175.400 175.272 0.128 RESID 3 (Y): CA 58.072 58.072 59.922 -1.850 RESID 3 (Y): CB 38.846 38.846 37.563 1.282 RESID 3 (Y): H 8.369 8.369 8.298 0.071 RESID 4 (K): N 123.685 123.685 117.761 5.924 RESID 4 (K): HA 4.113 4.113 3.801 0.312 RESID 4 (K): C 175.956 175.956 176.843 -0.887 RESID 4 (K): CA 56.135 56.135 57.407 -1.272 RESID 4 (K): CB 32.758 32.758 31.849 0.909 RESID 4 (K): H 8.012 8.012 7.294 0.718 RESID 5 (L): N 122.275 122.275 117.601 4.674 RESID 5 (L): HA 4.176 4.176 4.275 -0.099 RESID 5 (L): C 176.937 176.937 177.090 -0.153 RESID 5 (L): CA 55.520 55.520 54.986 0.534 RESID 5 (L): CB 42.008 42.008 43.358 -1.350 RESID 5 (L): H 7.929 7.929 7.564 0.365 RESID 6 (I): N 123.581 123.581 119.521 4.060 RESID 6 (I): HA 4.215 4.215 3.995 0.220 RESID 6 (I): C 176.732 176.732 175.676 1.056 RESID 6 (I): CA 60.992 60.992 60.581 0.411 RESID 6 (I): CB 38.612 38.612 37.375 1.237 RESID 6 (I): H 8.116 8.116 7.876 0.240 RESID 7 (L): N 125.222 125.222 128.946 -3.724 RESID 7 (L): HA 4.112 4.112 4.308 -0.196 RESID 7 (L): C 177.405 177.405 176.615 0.790 RESID 7 (L): CA 55.541 55.541 56.141 -0.599 RESID 7 (L): CB 42.593 42.593 43.178 -0.585 RESID 7 (L): H 8.034 8.034 8.319 -0.285 RESID 8 (N): N 118.212 118.212 116.510 1.702 RESID 8 (N): HA 4.202 4.202 4.917 -0.715 RESID 8 (N): C 174.463 174.463 176.280 -1.817 RESID 8 (N): CA 53.073 53.073 52.115 0.958 RESID 8 (N): CB 38.788 38.788 39.654 -0.866 RESID 8 (N): H 8.127 8.127 8.466 -0.339 RESID 9 (L): N 122.727 122.727 125.484 -2.757 RESID 9 (L): HA 4.227 4.227 4.029 0.198 RESID 9 (L): C 177.595 177.595 178.239 -0.644 RESID 9 (L): CA 58.609 58.609 58.472 0.137 RESID 9 (L): H 8.204 8.204 8.571 -0.367 RESID 10 (K): N 118.199 118.199 118.763 -0.564 RESID 10 (K): HA 4.011 4.011 3.951 0.060 RESID 10 (K): H 7.952 7.952 8.400 -0.448 RESID 11 (Q): N 117.600 117.600 116.482 1.118 RESID 11 (Q): HA 3.984 3.984 4.042 -0.058 RESID 11 (Q): C 179.161 179.161 178.455 0.706 RESID 11 (Q): CA 56.936 56.936 59.124 -2.188 RESID 11 (Q): CB 29.889 29.889 28.411 1.478 RESID 11 (Q): H 7.586 7.586 8.526 -0.940 RESID 12 (A): N 122.858 122.858 121.886 0.972 RESID 12 (A): HA 4.011 4.011 4.162 -0.151 RESID 12 (A): C 179.161 179.161 179.245 -0.084 RESID 12 (A): CA 56.000 56.000 54.872 1.128 RESID 12 (A): H 8.285 8.285 7.395 0.890 RESID 13 (K): N 116.783 116.783 118.584 -1.801 RESID 13 (K): HA 3.997 3.997 4.035 -0.038 RESID 13 (K): C 177.669 177.669 178.409 -0.740 RESID 13 (K): CA 59.502 59.502 59.224 0.278 RESID 13 (K): H 8.086 8.086 8.409 -0.322 RESID 14 (E): N 116.603 116.603 120.799 -4.196 RESID 14 (E): HA 4.023 4.023 3.991 0.032 RESID 14 (E): C 180.113 180.113 178.959 1.154 RESID 14 (E): CA 58.755 58.755 59.791 -1.036 RESID 14 (E): CB 29.831 29.831 29.496 0.335 RESID 14 (E): H 7.533 7.533 8.268 -0.735 RESID 15 (E): N 119.346 119.346 118.719 0.627 RESID 15 (E): HA 4.036 4.036 4.218 -0.182 RESID 15 (E): C 178.283 178.283 178.771 -0.488 RESID 15 (E): CA 57.054 57.054 58.029 -0.975 RESID 15 (E): CB 29.948 29.948 29.424 0.524 RESID 15 (E): H 8.284 8.284 7.645 0.639 RESID 16 (A): N 122.070 122.070 123.192 -1.122 RESID 16 (A): HA 4.023 4.023 4.128 -0.105 RESID 16 (A): CA 55.228 55.228 55.118 0.110 RESID 16 (A): H 8.338 8.338 7.643 0.695 RESID 18 (K): C 178.327 178.327 179.098 -0.771 RESID 18 (K): CA 57.580 57.580 60.161 -2.581 RESID 18 (K): CB 32.465 32.465 31.993 0.472 RESID 19 (E): N 118.876 118.876 119.207 -0.331 RESID 19 (E): HA 4.164 4.164 4.197 -0.033 RESID 19 (E): C 178.210 178.210 179.141 -0.931 RESID 19 (E): CA 57.816 57.816 58.449 -0.633 RESID 19 (E): CB 29.597 29.597 29.363 0.234 RESID 19 (E): H 8.187 8.187 7.889 0.298 RESID 20 (L): N 120.207 120.207 120.977 -0.770 RESID 20 (L): HA 4.100 4.100 3.872 0.228 RESID 20 (L): C 178.825 178.825 178.819 0.006 RESID 20 (L): CA 57.555 57.555 58.049 -0.494 RESID 20 (L): H 7.957 7.957 8.223 -0.266 RESID 21 (V): N 122.396 122.396 120.083 2.313 RESID 21 (V): C 177.830 177.830 178.204 -0.374 RESID 21 (V): H 8.807 8.807 7.980 0.827 RESID 22 (D): N 122.142 122.142 120.163 1.979 RESID 22 (D): HA 4.190 4.190 4.390 -0.200 RESID 22 (D): H 8.146 8.146 7.949 0.197 RESID 23 (A): C 177.615 177.615 178.173 -0.558 RESID 24 (G): N 108.124 108.124 107.134 0.990 RESID 24 (G): C 174.273 174.273 174.460 -0.187 RESID 24 (G): CA 45.228 45.228 44.862 0.366 RESID 24 (G): H 8.015 8.015 7.633 0.382 RESID 25 (I): N 118.141 118.141 121.371 -3.230 RESID 25 (I): HA 3.972 3.972 3.964 0.008 RESID 25 (I): C 175.810 175.810 175.298 0.512 RESID 25 (I): CA 58.185 58.185 59.898 -1.713 RESID 25 (I): H 7.776 7.776 8.083 -0.307 RESID 26 (A): N 127.540 127.540 129.789 -2.249 RESID 26 (A): HA 4.087 4.087 3.892 0.195 RESID 26 (A): C 177.683 177.683 179.126 -1.443 RESID 26 (A): CA 54.774 54.774 55.739 -0.965 RESID 26 (A): CB 18.824 18.824 18.598 0.226 RESID 26 (A): H 8.316 8.316 8.040 0.276 RESID 27 (E): N 120.829 120.829 118.375 2.454 RESID 27 (E): HA 4.138 4.138 4.093 0.045 RESID 27 (E): C 176.322 176.322 178.494 -2.172 RESID 27 (E): CA 57.116 57.116 59.852 -2.736 RESID 27 (E): H 8.188 8.188 8.716 -0.528 RESID 28 (K): N 116.307 116.307 117.262 -0.955 RESID 28 (K): HA 3.908 3.908 4.123 -0.215 RESID 28 (K): C 177.464 177.464 178.567 -1.103 RESID 28 (K): H 8.018 8.018 8.129 -0.111 RESID 29 (Y): N 117.013 117.013 121.671 -4.658 RESID 29 (Y): C 177.595 177.595 176.847 0.748 RESID 29 (Y): CA 59.629 59.629 61.779 -2.150 RESID 29 (Y): CB 38.144 38.144 38.256 -0.112 RESID 29 (Y): H 7.291 7.291 7.937 -0.646 RESID 30 (F): N 118.973 118.973 115.750 3.223 RESID 30 (F): HA 4.087 4.087 4.410 -0.323 RESID 30 (F): C 177.083 177.083 176.749 0.334 RESID 30 (F): CA 57.933 57.933 60.389 -2.455 RESID 30 (F): CB 45.052 45.052 39.852 5.199 RESID 30 (F): H 7.957 7.957 7.943 0.014 RESID 31 (K): N 118.711 118.711 118.109 0.602 RESID 31 (K): HA 4.011 4.011 4.215 -0.204 RESID 31 (K): C 177.449 177.449 177.698 -0.249 RESID 31 (K): CA 58.843 58.843 58.637 0.206 RESID 31 (K): H 7.863 7.863 8.149 -0.286 RESID 32 (L): N 117.926 117.926 120.964 -3.038 RESID 32 (L): HA 3.818 3.818 3.988 -0.170 RESID 32 (L): CA 57.112 57.112 57.537 -0.425 RESID 32 (L): H 7.297 7.297 7.494 -0.197 RESID 33 (I): N 118.783 118.783 119.329 -0.546 RESID 33 (I): HA 3.985 3.985 3.786 0.199 RESID 33 (I): CA 61.814 61.814 63.043 -1.229 RESID 33 (I): H 7.709 7.709 8.017 -0.308 RESID 35 (N): C 175.400 175.400 174.908 0.492 RESID 35 (N): CA 52.286 52.286 52.389 -0.103 RESID 35 (N): CB 38.905 38.905 38.768 0.137 RESID 36 (A): N 124.207 124.207 122.447 1.760 RESID 36 (A): HA 4.957 4.957 4.312 0.645 RESID 36 (A): CA 53.501 53.501 53.237 0.264 RESID 36 (A): H 7.292 7.292 7.245 0.047 RESID 37 (K): C 176.761 176.761 176.350 0.411 RESID 37 (K): CA 56.292 56.292 56.285 0.007 RESID 38 (T): N 106.253 106.253 110.853 -4.600 RESID 38 (T): HA 4.407 4.407 4.460 -0.053 RESID 38 (T): C 174.112 174.112 174.459 -0.347 RESID 38 (T): H 7.273 7.273 7.397 -0.124 RESID 39 (V): N 122.396 122.396 118.666 3.730 RESID 39 (V): HA 3.972 3.972 4.052 -0.080 RESID 39 (V): C 176.527 176.527 176.726 -0.199 RESID 39 (V): CA 67.551 67.551 64.873 2.678 RESID 39 (V): H 8.821 8.821 8.770 0.051 RESID 40 (E): N 117.771 117.771 121.625 -3.854 RESID 40 (E): HA 3.921 3.921 3.815 0.106 RESID 40 (E): C 179.574 179.574 178.549 1.025 RESID 40 (E): CA 60.094 60.094 59.295 0.799 RESID 40 (E): H 8.596 8.596 8.249 0.347 RESID 41 (G): N 108.656 108.656 107.861 0.795 RESID 41 (G): C 176.264 176.264 175.751 0.513 RESID 41 (G): CA 45.579 45.579 46.585 -1.006 RESID 41 (G): H 7.945 7.945 8.247 -0.302 RESID 42 (V): N 121.716 121.716 121.484 0.232 RESID 42 (V): C 177.273 177.273 177.068 0.205 RESID 42 (V): CA 66.732 66.732 65.628 1.104 RESID 42 (V): H 7.809 7.809 7.456 0.353 RESID 43 (W): N 118.909 118.909 121.989 -3.080 RESID 43 (W): HA 3.947 3.947 4.340 -0.393 RESID 43 (W): C 178.781 178.781 178.089 0.692 RESID 43 (W): CA 59.604 59.604 61.774 -2.170 RESID 43 (W): H 7.498 7.498 8.336 -0.838 RESID 44 (T): N 116.154 116.154 116.433 -0.279 RESID 44 (T): HA 3.985 3.985 3.798 0.187 RESID 44 (T): C 177.639 177.639 176.580 1.059 RESID 44 (T): CA 66.629 66.629 66.811 -0.183 RESID 44 (T): H 8.157 8.157 7.991 0.166 RESID 45 (Y): N 121.630 121.630 120.183 1.447 RESID 45 (Y): HA 4.228 4.228 4.191 0.037 RESID 45 (Y): H 8.066 8.066 7.944 0.122 RESID 46 (K): N 119.502 119.502 120.569 -1.067 RESID 46 (K): CA 59.619 59.619 60.028 -0.409 RESID 46 (K): H 8.422 8.422 7.900 0.522 RESID 47 (D): N 117.441 117.441 119.187 -1.746 RESID 47 (D): HA 4.011 4.011 4.263 -0.252 RESID 47 (D): C 174.917 174.917 178.893 -3.976 RESID 47 (D): H 7.446 7.446 7.527 -0.081 RESID 48 (E): N 121.387 121.387 120.138 1.249 RESID 48 (E): HA 3.959 3.959 4.146 -0.187 RESID 48 (E): CA 59.897 59.897 58.972 0.925 RESID 48 (E): H 7.718 7.718 7.697 0.021 RESID 50 (K): C 176.922 176.922 179.151 -2.229 RESID 51 (T): N 110.556 110.556 116.992 -6.436 RESID 51 (T): HA 4.164 4.164 3.998 0.166 RESID 51 (T): C 175.429 175.429 176.135 -0.706 RESID 51 (T): H 7.510 7.510 8.007 -0.497 RESID 52 (F): N 121.424 121.424 122.477 -1.053 RESID 52 (F): HA 3.742 3.742 4.254 -0.512 RESID 52 (F): C 177.914 177.914 177.330 0.584 RESID 52 (F): H 7.574 7.574 8.435 -0.861 RESID 53 (T): N 114.075 114.075 115.305 -1.230 RESID 53 (T): C 177.639 177.639 176.119 1.520 RESID 53 (T): H 7.897 7.897 7.882 0.015 RESID 54 (V): N 122.414 122.414 120.567 1.847 RESID 54 (V): HA 4.241 4.241 3.748 0.493 RESID 54 (V): C 179.601 179.601 177.299 2.302 RESID 54 (V): CA 62.668 62.668 65.154 -2.486 RESID 54 (V): CB 32.816 32.816 32.100 0.716 RESID 54 (V): H 8.069 8.069 7.855 0.214 RESID 55 (T): N 118.343 118.343 108.984 9.359 RESID 55 (T): HA 4.126 4.126 4.236 -0.110 RESID 55 (T): C 173.658 173.658 175.122 -1.464 RESID 55 (T): CA 61.819 61.819 61.750 0.069 RESID 55 (T): CB 70.154 70.154 69.166 0.988 RESID 55 (T): H 8.189 8.189 7.826 0.363 N HA C CA CB H RESID 3 (Y): -2.484 0.033 0.128 -1.850 1.282 0.071 RESID 4 (K): 5.924 0.312 -0.887 -1.272 0.909 0.718 RESID 5 (L): 4.674 -0.099 -0.153 0.534 -1.350 0.365 RESID 6 (I): 4.060 0.220 1.056 0.411 1.237 0.240 RESID 7 (L): -3.724 -0.196 0.790 -0.599 -0.585 -0.285 RESID 8 (N): 1.702 -0.715 -1.817 0.958 -0.866 -0.339 RESID 9 (L): -2.757 0.198 -0.644 0.137 ----- -0.367 RESID 10 (K): -0.564 0.060 ----- ----- ----- -0.448 RESID 11 (Q): 1.118 -0.058 0.706 -2.188 1.478 -0.940 RESID 12 (A): 0.972 -0.151 -0.084 1.128 ----- 0.890 RESID 13 (K): -1.801 -0.038 -0.740 0.278 ----- -0.322 RESID 14 (E): -4.196 0.032 1.154 -1.036 0.335 -0.735 RESID 15 (E): 0.627 -0.182 -0.488 -0.975 0.524 0.639 RESID 16 (A): -1.122 -0.105 ----- 0.110 ----- 0.695 RESID 18 (K): ----- ----- -0.771 -2.581 0.472 ----- RESID 19 (E): -0.331 -0.033 -0.931 -0.633 0.234 0.298 RESID 20 (L): -0.770 0.228 0.006 -0.494 ----- -0.266 RESID 21 (V): 2.313 ----- -0.374 ----- ----- 0.827 RESID 22 (D): 1.979 -0.200 ----- ----- ----- 0.197 RESID 23 (A): ----- ----- -0.558 ----- ----- ----- RESID 24 (G): 0.990 ----- -0.187 0.366 ----- 0.382 RESID 25 (I): -3.230 0.008 0.512 -1.713 ----- -0.307 RESID 26 (A): -2.249 0.195 -1.443 -0.965 0.226 0.276 RESID 27 (E): 2.454 0.045 -2.172 -2.736 ----- -0.528 RESID 28 (K): -0.955 -0.215 -1.103 ----- ----- -0.111 RESID 29 (Y): -4.658 ----- 0.748 -2.150 -0.112 -0.646 RESID 30 (F): 3.223 -0.323 0.334 -2.455 5.199 0.014 RESID 31 (K): 0.602 -0.204 -0.249 0.206 ----- -0.286 RESID 32 (L): -3.038 -0.170 ----- -0.425 ----- -0.197 RESID 33 (I): -0.546 0.199 ----- -1.229 ----- -0.308 RESID 35 (N): ----- ----- 0.492 -0.103 0.137 ----- RESID 36 (A): 1.760 0.645 ----- 0.264 ----- 0.047 RESID 37 (K): ----- ----- 0.411 0.007 ----- ----- RESID 38 (T): -4.600 -0.053 -0.347 ----- ----- -0.124 RESID 39 (V): 3.730 -0.080 -0.199 2.678 ----- 0.051 RESID 40 (E): -3.854 0.106 1.025 0.799 ----- 0.347 RESID 41 (G): 0.795 ----- 0.513 -1.006 ----- -0.302 RESID 42 (V): 0.232 ----- 0.205 1.104 ----- 0.353 RESID 43 (W): -3.080 -0.393 0.692 -2.170 ----- -0.838 RESID 44 (T): -0.279 0.187 1.059 -0.183 ----- 0.166 RESID 45 (Y): 1.447 0.037 ----- ----- ----- 0.122 RESID 46 (K): -1.067 ----- ----- -0.409 ----- 0.522 RESID 47 (D): -1.746 -0.252 -3.976 ----- ----- -0.081 RESID 48 (E): 1.249 -0.187 ----- 0.925 ----- 0.021 RESID 50 (K): ----- ----- -2.229 ----- ----- ----- RESID 51 (T): -6.436 0.166 -0.706 ----- ----- -0.497 RESID 52 (F): -1.053 -0.512 0.584 ----- ----- -0.861 RESID 53 (T): -1.230 ----- 1.520 ----- ----- 0.015 RESID 54 (V): 1.847 0.493 2.302 -2.486 0.716 0.214 RESID 55 (T): 9.359 -0.110 -1.464 0.069 0.988 0.363 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 46 Average Difference: -0.097 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 39 Average Difference: 0.031 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 42 Average Difference: 0.156 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 38 Average Difference: 0.518 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 17 Average Difference: -0.637 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 46 Average Difference: 0.022 +/- 0.450 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 117.367 11.039 RESID 2 (T): HA 4.338 4.338 4.012 0.326 RESID 2 (T): C 176.278 176.278 174.493 1.785 RESID 2 (T): H 7.964 7.964 7.981 -0.017 RESID 3 (Y): N 124.128 124.128 116.710 7.418 RESID 3 (Y): HA 4.202 4.202 4.559 -0.357 RESID 3 (Y): C 175.400 175.400 177.290 -1.890 RESID 3 (Y): CA 58.072 58.072 58.889 -0.818 RESID 3 (Y): CB 38.846 38.846 38.208 0.638 RESID 3 (Y): H 8.369 8.369 8.189 0.180 RESID 4 (K): N 123.685 123.685 117.934 5.751 RESID 4 (K): HA 4.113 4.113 2.727 1.386 RESID 4 (K): C 175.956 175.956 176.588 -0.632 RESID 4 (K): CA 56.135 56.135 57.584 -1.449 RESID 4 (K): CB 32.758 32.758 31.087 1.671 RESID 4 (K): H 8.012 8.012 7.970 0.042 RESID 5 (L): N 122.275 122.275 117.345 4.930 RESID 5 (L): HA 4.176 4.176 4.083 0.093 RESID 5 (L): C 176.937 176.937 176.727 0.210 RESID 5 (L): CA 55.520 55.520 54.376 1.144 RESID 5 (L): CB 42.008 42.008 42.654 -0.646 RESID 5 (L): H 7.929 7.929 7.352 0.577 RESID 6 (I): N 123.581 123.581 120.496 3.085 RESID 6 (I): HA 4.215 4.215 4.186 0.029 RESID 6 (I): C 176.732 176.732 176.324 0.408 RESID 6 (I): CA 60.992 60.992 61.387 -0.395 RESID 6 (I): CB 38.612 38.612 38.134 0.478 RESID 6 (I): H 8.116 8.116 7.455 0.661 RESID 7 (L): N 125.222 125.222 127.942 -2.720 RESID 7 (L): HA 4.112 4.112 4.422 -0.310 RESID 7 (L): C 177.405 177.405 176.490 0.915 RESID 7 (L): CA 55.541 55.541 56.019 -0.478 RESID 7 (L): CB 42.593 42.593 42.380 0.213 RESID 7 (L): H 8.034 8.034 8.594 -0.560 RESID 8 (N): N 118.212 118.212 117.593 0.619 RESID 8 (N): HA 4.202 4.202 4.652 -0.450 RESID 8 (N): C 174.463 174.463 176.193 -1.730 RESID 8 (N): CA 53.073 53.073 53.026 0.047 RESID 8 (N): CB 38.788 38.788 39.137 -0.349 RESID 8 (N): H 8.127 8.127 7.539 0.588 RESID 9 (L): N 122.727 122.727 129.097 -6.370 RESID 9 (L): HA 4.227 4.227 4.010 0.217 RESID 9 (L): C 177.595 177.595 177.865 -0.270 RESID 9 (L): CA 58.609 58.609 58.178 0.431 RESID 9 (L): H 8.204 8.204 8.881 -0.677 RESID 10 (K): N 118.199 118.199 118.737 -0.538 RESID 10 (K): HA 4.011 4.011 3.775 0.236 RESID 10 (K): H 7.952 7.952 7.876 0.076 RESID 11 (Q): N 117.600 117.600 119.155 -1.555 RESID 11 (Q): HA 3.984 3.984 4.024 -0.040 RESID 11 (Q): C 179.161 179.161 178.022 1.139 RESID 11 (Q): CA 56.936 56.936 58.582 -1.646 RESID 11 (Q): CB 29.889 29.889 28.339 1.550 RESID 11 (Q): H 7.586 7.586 8.559 -0.973 RESID 12 (A): N 122.858 122.858 121.418 1.440 RESID 12 (A): HA 4.011 4.011 3.835 0.176 RESID 12 (A): C 179.161 179.161 179.496 -0.335 RESID 12 (A): CA 56.000 56.000 54.807 1.193 RESID 12 (A): H 8.285 8.285 7.941 0.344 RESID 13 (K): N 116.783 116.783 119.722 -2.939 RESID 13 (K): HA 3.997 3.997 3.879 0.118 RESID 13 (K): C 177.669 177.669 178.592 -0.923 RESID 13 (K): CA 59.502 59.502 59.942 -0.440 RESID 13 (K): H 8.086 8.086 8.362 -0.276 RESID 14 (E): N 116.603 116.603 118.972 -2.369 RESID 14 (E): HA 4.023 4.023 3.961 0.062 RESID 14 (E): C 180.113 180.113 179.253 0.860 RESID 14 (E): CA 58.755 58.755 59.487 -0.732 RESID 14 (E): CB 29.831 29.831 29.467 0.364 RESID 14 (E): H 7.533 7.533 8.035 -0.502 RESID 15 (E): N 119.346 119.346 119.038 0.308 RESID 15 (E): HA 4.036 4.036 3.971 0.065 RESID 15 (E): C 178.283 178.283 178.582 -0.299 RESID 15 (E): CA 57.054 57.054 59.062 -2.008 RESID 15 (E): CB 29.948 29.948 28.813 1.135 RESID 15 (E): H 8.284 8.284 7.901 0.383 RESID 16 (A): N 122.070 122.070 121.912 0.158 RESID 16 (A): HA 4.023 4.023 4.215 -0.192 RESID 16 (A): CA 55.228 55.228 54.974 0.254 RESID 16 (A): H 8.338 8.338 7.764 0.574 RESID 18 (K): C 178.327 178.327 179.212 -0.885 RESID 18 (K): CA 57.580 57.580 60.159 -2.579 RESID 18 (K): CB 32.465 32.465 32.110 0.355 RESID 19 (E): N 118.876 118.876 119.537 -0.661 RESID 19 (E): HA 4.164 4.164 4.244 -0.080 RESID 19 (E): C 178.210 178.210 179.292 -1.082 RESID 19 (E): CA 57.816 57.816 58.884 -1.068 RESID 19 (E): CB 29.597 29.597 29.477 0.120 RESID 19 (E): H 8.187 8.187 7.864 0.323 RESID 20 (L): N 120.207 120.207 120.586 -0.379 RESID 20 (L): HA 4.100 4.100 4.048 0.052 RESID 20 (L): C 178.825 178.825 178.854 -0.029 RESID 20 (L): CA 57.555 57.555 57.786 -0.231 RESID 20 (L): H 7.957 7.957 7.918 0.039 RESID 21 (V): N 122.396 122.396 120.870 1.526 RESID 21 (V): C 177.830 177.830 178.205 -0.375 RESID 21 (V): H 8.807 8.807 7.974 0.833 RESID 22 (D): N 122.142 122.142 119.892 2.250 RESID 22 (D): HA 4.190 4.190 4.448 -0.258 RESID 22 (D): H 8.146 8.146 8.097 0.049 RESID 23 (A): C 177.615 177.615 178.548 -0.933 RESID 24 (G): N 108.124 108.124 105.591 2.533 RESID 24 (G): C 174.273 174.273 174.224 0.049 RESID 24 (G): CA 45.228 45.228 44.829 0.399 RESID 24 (G): H 8.015 8.015 7.780 0.235 RESID 25 (I): N 118.141 118.141 121.659 -3.518 RESID 25 (I): HA 3.972 3.972 4.214 -0.242 RESID 25 (I): C 175.810 175.810 175.296 0.514 RESID 25 (I): CA 58.185 58.185 58.529 -0.343 RESID 25 (I): H 7.776 7.776 8.174 -0.398 RESID 26 (A): N 127.540 127.540 130.837 -3.297 RESID 26 (A): HA 4.087 4.087 4.062 0.025 RESID 26 (A): C 177.683 177.683 179.225 -1.542 RESID 26 (A): CA 54.774 54.774 55.192 -0.418 RESID 26 (A): CB 18.824 18.824 18.658 0.166 RESID 26 (A): H 8.316 8.316 8.485 -0.169 RESID 27 (E): N 120.829 120.829 118.598 2.231 RESID 27 (E): HA 4.138 4.138 4.060 0.078 RESID 27 (E): C 176.322 176.322 178.117 -1.795 RESID 27 (E): CA 57.116 57.116 59.896 -2.780 RESID 27 (E): H 8.188 8.188 8.556 -0.368 RESID 28 (K): N 116.307 116.307 116.577 -0.270 RESID 28 (K): HA 3.908 3.908 4.173 -0.265 RESID 28 (K): C 177.464 177.464 178.663 -1.199 RESID 28 (K): H 8.018 8.018 8.134 -0.116 RESID 29 (Y): N 117.013 117.013 120.739 -3.726 RESID 29 (Y): C 177.595 177.595 176.220 1.375 RESID 29 (Y): CA 59.629 59.629 61.450 -1.821 RESID 29 (Y): CB 38.144 38.144 38.397 -0.253 RESID 29 (Y): H 7.291 7.291 7.715 -0.424 RESID 30 (F): N 118.973 118.973 116.307 2.666 RESID 30 (F): HA 4.087 4.087 4.419 -0.332 RESID 30 (F): C 177.083 177.083 176.773 0.310 RESID 30 (F): CA 57.933 57.933 58.878 -0.945 RESID 30 (F): CB 45.052 45.052 40.802 4.250 RESID 30 (F): H 7.957 7.957 7.609 0.348 RESID 31 (K): N 118.711 118.711 120.273 -1.562 RESID 31 (K): HA 4.011 4.011 3.796 0.215 RESID 31 (K): C 177.449 177.449 178.586 -1.137 RESID 31 (K): CA 58.843 58.843 59.962 -1.119 RESID 31 (K): H 7.863 7.863 8.039 -0.176 RESID 32 (L): N 117.926 117.926 119.519 -1.593 RESID 32 (L): HA 3.818 3.818 3.829 -0.011 RESID 32 (L): CA 57.112 57.112 57.672 -0.560 RESID 32 (L): H 7.297 7.297 7.409 -0.112 RESID 33 (I): N 118.783 118.783 117.083 1.700 RESID 33 (I): HA 3.985 3.985 3.798 0.187 RESID 33 (I): CA 61.814 61.814 64.560 -2.746 RESID 33 (I): H 7.709 7.709 7.234 0.475 RESID 35 (N): C 175.400 175.400 174.868 0.532 RESID 35 (N): CA 52.286 52.286 52.856 -0.570 RESID 35 (N): CB 38.905 38.905 38.668 0.237 RESID 36 (A): N 124.207 124.207 122.677 1.530 RESID 36 (A): HA 4.957 4.957 4.231 0.726 RESID 36 (A): CA 53.501 53.501 53.006 0.495 RESID 36 (A): H 7.292 7.292 7.446 -0.154 RESID 37 (K): C 176.761 176.761 176.069 0.692 RESID 37 (K): CA 56.292 56.292 56.386 -0.094 RESID 38 (T): N 106.253 106.253 109.878 -3.625 RESID 38 (T): HA 4.407 4.407 4.355 0.052 RESID 38 (T): C 174.112 174.112 173.957 0.155 RESID 38 (T): H 7.273 7.273 7.322 -0.049 RESID 39 (V): N 122.396 122.396 120.705 1.691 RESID 39 (V): HA 3.972 3.972 3.549 0.423 RESID 39 (V): C 176.527 176.527 176.438 0.089 RESID 39 (V): CA 67.551 67.551 64.425 3.126 RESID 39 (V): H 8.821 8.821 8.580 0.241 RESID 40 (E): N 117.771 117.771 118.821 -1.050 RESID 40 (E): HA 3.921 3.921 3.400 0.521 RESID 40 (E): C 179.574 179.574 178.592 0.982 RESID 40 (E): CA 60.094 60.094 59.284 0.810 RESID 40 (E): H 8.596 8.596 8.386 0.210 RESID 41 (G): N 108.656 108.656 107.999 0.657 RESID 41 (G): C 176.264 176.264 175.335 0.929 RESID 41 (G): CA 45.579 45.579 46.714 -1.135 RESID 41 (G): H 7.945 7.945 7.800 0.145 RESID 42 (V): N 121.716 121.716 121.532 0.184 RESID 42 (V): C 177.273 177.273 177.669 -0.396 RESID 42 (V): CA 66.732 66.732 66.018 0.714 RESID 42 (V): H 7.809 7.809 6.965 0.844 RESID 43 (W): N 118.909 118.909 119.633 -0.724 RESID 43 (W): HA 3.947 3.947 4.419 -0.472 RESID 43 (W): C 178.781 178.781 178.738 0.043 RESID 43 (W): CA 59.604 59.604 59.694 -0.090 RESID 43 (W): H 7.498 7.498 8.135 -0.637 RESID 44 (T): N 116.154 116.154 115.923 0.231 RESID 44 (T): HA 3.985 3.985 4.170 -0.185 RESID 44 (T): C 177.639 177.639 176.873 0.766 RESID 44 (T): CA 66.629 66.629 66.931 -0.302 RESID 44 (T): H 8.157 8.157 7.747 0.410 RESID 45 (Y): N 121.630 121.630 120.555 1.075 RESID 45 (Y): HA 4.228 4.228 4.358 -0.130 RESID 45 (Y): H 8.066 8.066 7.903 0.163 RESID 46 (K): N 119.502 119.502 120.654 -1.152 RESID 46 (K): CA 59.619 59.619 60.323 -0.704 RESID 46 (K): H 8.422 8.422 8.307 0.115 RESID 47 (D): N 117.441 117.441 119.152 -1.711 RESID 47 (D): HA 4.011 4.011 4.526 -0.515 RESID 47 (D): C 174.917 174.917 178.947 -4.030 RESID 47 (D): H 7.446 7.446 7.886 -0.440 RESID 48 (E): N 121.387 121.387 119.974 1.413 RESID 48 (E): HA 3.959 3.959 4.137 -0.178 RESID 48 (E): CA 59.897 59.897 58.634 1.263 RESID 48 (E): H 7.718 7.718 7.693 0.025 RESID 50 (K): C 176.922 176.922 178.698 -1.776 RESID 51 (T): N 110.556 110.556 115.739 -5.183 RESID 51 (T): HA 4.164 4.164 3.950 0.214 RESID 51 (T): C 175.429 175.429 176.527 -1.098 RESID 51 (T): H 7.510 7.510 7.761 -0.251 RESID 52 (F): N 121.424 121.424 119.948 1.476 RESID 52 (F): HA 3.742 3.742 4.529 -0.787 RESID 52 (F): C 177.914 177.914 177.515 0.399 RESID 52 (F): H 7.574 7.574 7.434 0.140 RESID 53 (T): N 114.075 114.075 116.385 -2.310 RESID 53 (T): C 177.639 177.639 176.109 1.530 RESID 53 (T): H 7.897 7.897 8.398 -0.501 RESID 54 (V): N 122.414 122.414 120.474 1.940 RESID 54 (V): HA 4.241 4.241 3.760 0.481 RESID 54 (V): C 179.601 179.601 177.389 2.212 RESID 54 (V): CA 62.668 62.668 65.450 -2.782 RESID 54 (V): CB 32.816 32.816 32.005 0.811 RESID 54 (V): H 8.069 8.069 8.167 -0.098 RESID 55 (T): N 118.343 118.343 114.958 3.385 RESID 55 (T): HA 4.126 4.126 4.087 0.039 RESID 55 (T): C 173.658 173.658 175.050 -1.392 RESID 55 (T): CA 61.819 61.819 64.929 -3.110 RESID 55 (T): CB 70.154 70.154 69.088 1.066 RESID 55 (T): H 8.189 8.189 7.727 0.462 N HA C CA CB H RESID 3 (Y): 7.418 -0.357 -1.890 -0.818 0.638 0.180 RESID 4 (K): 5.751 1.386 -0.632 -1.449 1.671 0.042 RESID 5 (L): 4.930 0.093 0.210 1.144 -0.646 0.577 RESID 6 (I): 3.085 0.029 0.408 -0.395 0.478 0.661 RESID 7 (L): -2.720 -0.310 0.915 -0.478 0.213 -0.560 RESID 8 (N): 0.619 -0.450 -1.730 0.047 -0.349 0.588 RESID 9 (L): -6.370 0.217 -0.270 0.431 ----- -0.677 RESID 10 (K): -0.538 0.236 ----- ----- ----- 0.076 RESID 11 (Q): -1.555 -0.040 1.139 -1.646 1.550 -0.973 RESID 12 (A): 1.440 0.176 -0.335 1.193 ----- 0.344 RESID 13 (K): -2.939 0.118 -0.923 -0.440 ----- -0.276 RESID 14 (E): -2.369 0.062 0.860 -0.732 0.364 -0.502 RESID 15 (E): 0.308 0.065 -0.299 -2.008 1.135 0.383 RESID 16 (A): 0.158 -0.192 ----- 0.254 ----- 0.574 RESID 18 (K): ----- ----- -0.885 -2.579 0.355 ----- RESID 19 (E): -0.661 -0.080 -1.082 -1.068 0.120 0.323 RESID 20 (L): -0.379 0.052 -0.029 -0.231 ----- 0.039 RESID 21 (V): 1.526 ----- -0.375 ----- ----- 0.833 RESID 22 (D): 2.250 -0.258 ----- ----- ----- 0.049 RESID 23 (A): ----- ----- -0.933 ----- ----- ----- RESID 24 (G): 2.533 ----- 0.049 0.399 ----- 0.235 RESID 25 (I): -3.518 -0.242 0.514 -0.343 ----- -0.398 RESID 26 (A): -3.297 0.025 -1.542 -0.418 0.166 -0.169 RESID 27 (E): 2.231 0.078 -1.795 -2.780 ----- -0.368 RESID 28 (K): -0.270 -0.265 -1.199 ----- ----- -0.116 RESID 29 (Y): -3.726 ----- 1.375 -1.821 -0.253 -0.424 RESID 30 (F): 2.666 -0.332 0.310 -0.945 4.250 0.348 RESID 31 (K): -1.562 0.215 -1.137 -1.119 ----- -0.176 RESID 32 (L): -1.593 -0.011 ----- -0.560 ----- -0.112 RESID 33 (I): 1.700 0.187 ----- -2.746 ----- 0.475 RESID 35 (N): ----- ----- 0.532 -0.570 0.237 ----- RESID 36 (A): 1.530 0.726 ----- 0.495 ----- -0.154 RESID 37 (K): ----- ----- 0.692 -0.094 ----- ----- RESID 38 (T): -3.625 0.052 0.155 ----- ----- -0.049 RESID 39 (V): 1.691 0.423 0.089 3.126 ----- 0.241 RESID 40 (E): -1.050 0.521 0.982 0.810 ----- 0.210 RESID 41 (G): 0.657 ----- 0.929 -1.135 ----- 0.145 RESID 42 (V): 0.184 ----- -0.396 0.714 ----- 0.844 RESID 43 (W): -0.724 -0.472 0.043 -0.090 ----- -0.637 RESID 44 (T): 0.231 -0.185 0.766 -0.302 ----- 0.410 RESID 45 (Y): 1.075 -0.130 ----- ----- ----- 0.163 RESID 46 (K): -1.152 ----- ----- -0.704 ----- 0.115 RESID 47 (D): -1.711 -0.515 -4.030 ----- ----- -0.440 RESID 48 (E): 1.413 -0.178 ----- 1.263 ----- 0.025 RESID 50 (K): ----- ----- -1.776 ----- ----- ----- RESID 51 (T): -5.183 0.214 -1.098 ----- ----- -0.251 RESID 52 (F): 1.476 -0.787 0.399 ----- ----- 0.140 RESID 53 (T): -2.310 ----- 1.530 ----- ----- -0.501 RESID 54 (V): 1.940 0.481 2.212 -2.782 0.811 -0.098 RESID 55 (T): 3.385 0.039 -1.392 -3.110 1.066 0.462 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 46 Average Difference: -0.304 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 39 Average Difference: -0.023 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 42 Average Difference: 0.187 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 38 Average Difference: 0.565 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 17 Average Difference: -0.695 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 46 Average Difference: -0.034 +/- 0.414 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 114.930 13.476 RESID 2 (T): HA 4.338 4.338 4.428 -0.090 RESID 2 (T): C 176.278 176.278 173.775 2.503 RESID 2 (T): H 7.964 7.964 8.388 -0.424 RESID 3 (Y): N 124.128 124.128 121.009 3.119 RESID 3 (Y): HA 4.202 4.202 4.642 -0.440 RESID 3 (Y): C 175.400 175.400 175.749 -0.349 RESID 3 (Y): CA 58.072 58.072 56.414 1.658 RESID 3 (Y): CB 38.846 38.846 40.683 -1.837 RESID 3 (Y): H 8.369 8.369 7.416 0.953 RESID 4 (K): N 123.685 123.685 118.821 4.864 RESID 4 (K): HA 4.113 4.113 4.142 -0.029 RESID 4 (K): C 175.956 175.956 176.209 -0.253 RESID 4 (K): CA 56.135 56.135 57.747 -1.612 RESID 4 (K): CB 32.758 32.758 32.455 0.303 RESID 4 (K): H 8.012 8.012 8.367 -0.355 RESID 5 (L): N 122.275 122.275 120.481 1.794 RESID 5 (L): HA 4.176 4.176 4.256 -0.080 RESID 5 (L): C 176.937 176.937 175.499 1.438 RESID 5 (L): CA 55.520 55.520 53.937 1.583 RESID 5 (L): CB 42.008 42.008 42.474 -0.466 RESID 5 (L): H 7.929 7.929 7.242 0.687 RESID 6 (I): N 123.581 123.581 125.228 -1.647 RESID 6 (I): HA 4.215 4.215 3.922 0.293 RESID 6 (I): C 176.732 176.732 176.403 0.329 RESID 6 (I): CA 60.992 60.992 62.307 -1.315 RESID 6 (I): CB 38.612 38.612 38.031 0.581 RESID 6 (I): H 8.116 8.116 8.569 -0.453 RESID 7 (L): N 125.222 125.222 126.208 -0.986 RESID 7 (L): HA 4.112 4.112 4.186 -0.074 RESID 7 (L): C 177.405 177.405 177.182 0.223 RESID 7 (L): CA 55.541 55.541 55.500 0.041 RESID 7 (L): CB 42.593 42.593 42.243 0.350 RESID 7 (L): H 8.034 8.034 8.177 -0.143 RESID 8 (N): N 118.212 118.212 118.516 -0.304 RESID 8 (N): HA 4.202 4.202 4.696 -0.494 RESID 8 (N): C 174.463 174.463 175.919 -1.456 RESID 8 (N): CA 53.073 53.073 52.432 0.641 RESID 8 (N): CB 38.788 38.788 39.091 -0.303 RESID 8 (N): H 8.127 8.127 7.593 0.534 RESID 9 (L): N 122.727 122.727 129.288 -6.561 RESID 9 (L): HA 4.227 4.227 3.993 0.234 RESID 9 (L): C 177.595 177.595 177.842 -0.247 RESID 9 (L): CA 58.609 58.609 57.721 0.888 RESID 9 (L): H 8.204 8.204 8.957 -0.753 RESID 10 (K): N 118.199 118.199 119.610 -1.411 RESID 10 (K): HA 4.011 4.011 3.920 0.091 RESID 10 (K): H 7.952 7.952 8.335 -0.383 RESID 11 (Q): N 117.600 117.600 117.450 0.150 RESID 11 (Q): HA 3.984 3.984 4.302 -0.318 RESID 11 (Q): C 179.161 179.161 178.484 0.677 RESID 11 (Q): CA 56.936 56.936 58.976 -2.040 RESID 11 (Q): CB 29.889 29.889 28.576 1.313 RESID 11 (Q): H 7.586 7.586 8.661 -1.075 RESID 12 (A): N 122.858 122.858 123.319 -0.461 RESID 12 (A): HA 4.011 4.011 3.965 0.046 RESID 12 (A): C 179.161 179.161 179.338 -0.177 RESID 12 (A): CA 56.000 56.000 55.504 0.496 RESID 12 (A): H 8.285 8.285 8.661 -0.376 RESID 13 (K): N 116.783 116.783 118.875 -2.092 RESID 13 (K): HA 3.997 3.997 4.026 -0.029 RESID 13 (K): C 177.669 177.669 179.083 -1.414 RESID 13 (K): CA 59.502 59.502 59.904 -0.402 RESID 13 (K): H 8.086 8.086 8.263 -0.177 RESID 14 (E): N 116.603 116.603 119.585 -2.982 RESID 14 (E): HA 4.023 4.023 3.956 0.067 RESID 14 (E): C 180.113 180.113 179.049 1.064 RESID 14 (E): CA 58.755 58.755 60.026 -1.271 RESID 14 (E): CB 29.831 29.831 29.526 0.305 RESID 14 (E): H 7.533 7.533 8.108 -0.575 RESID 15 (E): N 119.346 119.346 118.466 0.880 RESID 15 (E): HA 4.036 4.036 4.200 -0.164 RESID 15 (E): C 178.283 178.283 178.919 -0.636 RESID 15 (E): CA 57.054 57.054 58.600 -1.546 RESID 15 (E): CB 29.948 29.948 29.290 0.658 RESID 15 (E): H 8.284 8.284 8.180 0.104 RESID 16 (A): N 122.070 122.070 123.194 -1.124 RESID 16 (A): HA 4.023 4.023 4.195 -0.172 RESID 16 (A): CA 55.228 55.228 54.877 0.351 RESID 16 (A): H 8.338 8.338 7.951 0.387 RESID 18 (K): C 178.327 178.327 179.188 -0.861 RESID 18 (K): CA 57.580 57.580 60.210 -2.630 RESID 18 (K): CB 32.465 32.465 32.050 0.415 RESID 19 (E): N 118.876 118.876 119.687 -0.811 RESID 19 (E): HA 4.164 4.164 4.089 0.075 RESID 19 (E): C 178.210 178.210 179.174 -0.964 RESID 19 (E): CA 57.816 57.816 59.253 -1.437 RESID 19 (E): CB 29.597 29.597 29.667 -0.070 RESID 19 (E): H 8.187 8.187 7.807 0.380 RESID 20 (L): N 120.207 120.207 120.921 -0.714 RESID 20 (L): HA 4.100 4.100 3.850 0.250 RESID 20 (L): C 178.825 178.825 178.817 0.008 RESID 20 (L): CA 57.555 57.555 58.218 -0.663 RESID 20 (L): H 7.957 7.957 8.301 -0.344 RESID 21 (V): N 122.396 122.396 119.906 2.490 RESID 21 (V): C 177.830 177.830 177.947 -0.117 RESID 21 (V): H 8.807 8.807 8.406 0.401 RESID 22 (D): N 122.142 122.142 119.644 2.498 RESID 22 (D): HA 4.190 4.190 4.379 -0.189 RESID 22 (D): H 8.146 8.146 7.886 0.260 RESID 23 (A): C 177.615 177.615 177.836 -0.221 RESID 24 (G): N 108.124 108.124 105.525 2.599 RESID 24 (G): C 174.273 174.273 174.616 -0.343 RESID 24 (G): CA 45.228 45.228 44.850 0.378 RESID 24 (G): H 8.015 8.015 7.505 0.510 RESID 25 (I): N 118.141 118.141 122.344 -4.203 RESID 25 (I): HA 3.972 3.972 4.109 -0.137 RESID 25 (I): C 175.810 175.810 175.218 0.592 RESID 25 (I): CA 58.185 58.185 60.165 -1.980 RESID 25 (I): H 7.776 7.776 8.266 -0.490 RESID 26 (A): N 127.540 127.540 129.766 -2.226 RESID 26 (A): HA 4.087 4.087 4.337 -0.250 RESID 26 (A): C 177.683 177.683 178.876 -1.193 RESID 26 (A): CA 54.774 54.774 55.411 -0.637 RESID 26 (A): CB 18.824 18.824 18.745 0.079 RESID 26 (A): H 8.316 8.316 8.176 0.140 RESID 27 (E): N 120.829 120.829 118.147 2.682 RESID 27 (E): HA 4.138 4.138 4.013 0.125 RESID 27 (E): C 176.322 176.322 178.408 -2.086 RESID 27 (E): CA 57.116 57.116 59.371 -2.255 RESID 27 (E): H 8.188 8.188 8.631 -0.443 RESID 28 (K): N 116.307 116.307 118.034 -1.727 RESID 28 (K): HA 3.908 3.908 4.056 -0.148 RESID 28 (K): C 177.464 177.464 179.137 -1.673 RESID 28 (K): H 8.018 8.018 7.692 0.326 RESID 29 (Y): N 117.013 117.013 117.456 -0.443 RESID 29 (Y): C 177.595 177.595 175.435 2.160 RESID 29 (Y): CA 59.629 59.629 59.945 -0.316 RESID 29 (Y): CB 38.144 38.144 38.109 0.035 RESID 29 (Y): H 7.291 7.291 7.616 -0.325 RESID 30 (F): N 118.973 118.973 117.993 0.980 RESID 30 (F): HA 4.087 4.087 4.235 -0.148 RESID 30 (F): C 177.083 177.083 175.966 1.117 RESID 30 (F): CA 57.933 57.933 58.392 -0.459 RESID 30 (F): CB 45.052 45.052 40.744 4.308 RESID 30 (F): H 7.957 7.957 7.033 0.924 RESID 31 (K): N 118.711 118.711 118.064 0.647 RESID 31 (K): HA 4.011 4.011 4.070 -0.059 RESID 31 (K): C 177.449 177.449 177.784 -0.335 RESID 31 (K): CA 58.843 58.843 58.189 0.654 RESID 31 (K): H 7.863 7.863 7.643 0.220 RESID 32 (L): N 117.926 117.926 120.882 -2.956 RESID 32 (L): HA 3.818 3.818 3.999 -0.181 RESID 32 (L): CA 57.112 57.112 57.704 -0.592 RESID 32 (L): H 7.297 7.297 7.564 -0.267 RESID 33 (I): N 118.783 118.783 119.410 -0.627 RESID 33 (I): HA 3.985 3.985 3.903 0.082 RESID 33 (I): CA 61.814 61.814 63.306 -1.492 RESID 33 (I): H 7.709 7.709 8.344 -0.635 RESID 35 (N): C 175.400 175.400 174.570 0.830 RESID 35 (N): CA 52.286 52.286 52.057 0.229 RESID 35 (N): CB 38.905 38.905 38.949 -0.044 RESID 36 (A): N 124.207 124.207 122.909 1.298 RESID 36 (A): HA 4.957 4.957 4.308 0.649 RESID 36 (A): CA 53.501 53.501 52.814 0.687 RESID 36 (A): H 7.292 7.292 7.218 0.074 RESID 37 (K): C 176.761 176.761 176.058 0.703 RESID 37 (K): CA 56.292 56.292 56.840 -0.548 RESID 38 (T): N 106.253 106.253 111.923 -5.670 RESID 38 (T): HA 4.407 4.407 4.442 -0.035 RESID 38 (T): C 174.112 174.112 173.926 0.186 RESID 38 (T): H 7.273 7.273 7.368 -0.095 RESID 39 (V): N 122.396 122.396 120.146 2.250 RESID 39 (V): HA 3.972 3.972 3.910 0.062 RESID 39 (V): C 176.527 176.527 176.676 -0.149 RESID 39 (V): CA 67.551 67.551 64.646 2.905 RESID 39 (V): H 8.821 8.821 8.712 0.109 RESID 40 (E): N 117.771 117.771 121.328 -3.557 RESID 40 (E): HA 3.921 3.921 4.025 -0.104 RESID 40 (E): C 179.574 179.574 178.988 0.586 RESID 40 (E): CA 60.094 60.094 59.296 0.798 RESID 40 (E): H 8.596 8.596 7.728 0.868 RESID 41 (G): N 108.656 108.656 107.751 0.905 RESID 41 (G): C 176.264 176.264 175.356 0.908 RESID 41 (G): CA 45.579 45.579 46.442 -0.863 RESID 41 (G): H 7.945 7.945 7.568 0.377 RESID 42 (V): N 121.716 121.716 121.652 0.064 RESID 42 (V): C 177.273 177.273 177.134 0.139 RESID 42 (V): CA 66.732 66.732 66.002 0.730 RESID 42 (V): H 7.809 7.809 7.175 0.634 RESID 43 (W): N 118.909 118.909 121.161 -2.252 RESID 43 (W): HA 3.947 3.947 4.295 -0.348 RESID 43 (W): C 178.781 178.781 177.769 1.012 RESID 43 (W): CA 59.604 59.604 60.681 -1.077 RESID 43 (W): H 7.498 7.498 8.301 -0.803 RESID 44 (T): N 116.154 116.154 115.879 0.275 RESID 44 (T): HA 3.985 3.985 3.976 0.009 RESID 44 (T): C 177.639 177.639 176.719 0.920 RESID 44 (T): CA 66.629 66.629 66.904 -0.275 RESID 44 (T): H 8.157 8.157 7.750 0.407 RESID 45 (Y): N 121.630 121.630 119.747 1.883 RESID 45 (Y): HA 4.228 4.228 4.342 -0.114 RESID 45 (Y): H 8.066 8.066 8.071 -0.005 RESID 46 (K): N 119.502 119.502 121.140 -1.638 RESID 46 (K): CA 59.619 59.619 59.682 -0.063 RESID 46 (K): H 8.422 8.422 7.710 0.712 RESID 47 (D): N 117.441 117.441 119.608 -2.167 RESID 47 (D): HA 4.011 4.011 4.315 -0.304 RESID 47 (D): C 174.917 174.917 178.805 -3.888 RESID 47 (D): H 7.446 7.446 7.744 -0.298 RESID 48 (E): N 121.387 121.387 120.173 1.214 RESID 48 (E): HA 3.959 3.959 4.163 -0.204 RESID 48 (E): CA 59.897 59.897 58.837 1.060 RESID 48 (E): H 7.718 7.718 7.917 -0.199 RESID 50 (K): C 176.922 176.922 179.181 -2.259 RESID 51 (T): N 110.556 110.556 112.110 -1.554 RESID 51 (T): HA 4.164 4.164 4.278 -0.114 RESID 51 (T): C 175.429 175.429 175.976 -0.547 RESID 51 (T): H 7.510 7.510 7.833 -0.323 RESID 52 (F): N 121.424 121.424 124.300 -2.876 RESID 52 (F): HA 3.742 3.742 4.446 -0.704 RESID 52 (F): C 177.914 177.914 176.882 1.032 RESID 52 (F): H 7.574 7.574 8.130 -0.556 RESID 53 (T): N 114.075 114.075 111.149 2.926 RESID 53 (T): C 177.639 177.639 175.901 1.738 RESID 53 (T): H 7.897 7.897 8.053 -0.156 RESID 54 (V): N 122.414 122.414 121.475 0.939 RESID 54 (V): HA 4.241 4.241 3.875 0.366 RESID 54 (V): C 179.601 179.601 177.296 2.305 RESID 54 (V): CA 62.668 62.668 64.910 -2.242 RESID 54 (V): CB 32.816 32.816 32.093 0.724 RESID 54 (V): H 8.069 8.069 7.714 0.355 RESID 55 (T): N 118.343 118.343 108.915 9.428 RESID 55 (T): HA 4.126 4.126 4.260 -0.134 RESID 55 (T): C 173.658 173.658 174.857 -1.199 RESID 55 (T): CA 61.819 61.819 61.848 -0.029 RESID 55 (T): CB 70.154 70.154 69.122 1.032 RESID 55 (T): H 8.189 8.189 7.547 0.642 N HA C CA CB H RESID 3 (Y): 3.119 -0.440 -0.349 1.658 -1.837 0.953 RESID 4 (K): 4.864 -0.029 -0.253 -1.612 0.303 -0.355 RESID 5 (L): 1.794 -0.080 1.438 1.583 -0.466 0.687 RESID 6 (I): -1.647 0.293 0.329 -1.315 0.581 -0.453 RESID 7 (L): -0.986 -0.074 0.223 0.041 0.350 -0.143 RESID 8 (N): -0.304 -0.494 -1.456 0.641 -0.303 0.534 RESID 9 (L): -6.561 0.234 -0.247 0.888 ----- -0.753 RESID 10 (K): -1.411 0.091 ----- ----- ----- -0.383 RESID 11 (Q): 0.150 -0.318 0.677 -2.040 1.313 -1.075 RESID 12 (A): -0.461 0.046 -0.177 0.496 ----- -0.376 RESID 13 (K): -2.092 -0.029 -1.414 -0.402 ----- -0.177 RESID 14 (E): -2.982 0.067 1.064 -1.271 0.305 -0.575 RESID 15 (E): 0.880 -0.164 -0.636 -1.546 0.658 0.104 RESID 16 (A): -1.124 -0.172 ----- 0.351 ----- 0.387 RESID 18 (K): ----- ----- -0.861 -2.630 0.415 ----- RESID 19 (E): -0.811 0.075 -0.964 -1.437 -0.070 0.380 RESID 20 (L): -0.714 0.250 0.008 -0.663 ----- -0.344 RESID 21 (V): 2.490 ----- -0.117 ----- ----- 0.401 RESID 22 (D): 2.498 -0.189 ----- ----- ----- 0.260 RESID 23 (A): ----- ----- -0.221 ----- ----- ----- RESID 24 (G): 2.599 ----- -0.343 0.378 ----- 0.510 RESID 25 (I): -4.203 -0.137 0.592 -1.980 ----- -0.490 RESID 26 (A): -2.226 -0.250 -1.193 -0.637 0.079 0.140 RESID 27 (E): 2.682 0.125 -2.086 -2.255 ----- -0.443 RESID 28 (K): -1.727 -0.148 -1.673 ----- ----- 0.326 RESID 29 (Y): -0.443 ----- 2.160 -0.316 0.035 -0.325 RESID 30 (F): 0.980 -0.148 1.117 -0.459 4.308 0.924 RESID 31 (K): 0.647 -0.059 -0.335 0.654 ----- 0.220 RESID 32 (L): -2.956 -0.181 ----- -0.592 ----- -0.267 RESID 33 (I): -0.627 0.082 ----- -1.492 ----- -0.635 RESID 35 (N): ----- ----- 0.830 0.229 -0.044 ----- RESID 36 (A): 1.298 0.649 ----- 0.687 ----- 0.074 RESID 37 (K): ----- ----- 0.703 -0.548 ----- ----- RESID 38 (T): -5.670 -0.035 0.186 ----- ----- -0.095 RESID 39 (V): 2.250 0.062 -0.149 2.905 ----- 0.109 RESID 40 (E): -3.557 -0.104 0.586 0.798 ----- 0.868 RESID 41 (G): 0.905 ----- 0.908 -0.863 ----- 0.377 RESID 42 (V): 0.064 ----- 0.139 0.730 ----- 0.634 RESID 43 (W): -2.252 -0.348 1.012 -1.077 ----- -0.803 RESID 44 (T): 0.275 0.009 0.920 -0.275 ----- 0.407 RESID 45 (Y): 1.883 -0.114 ----- ----- ----- -0.005 RESID 46 (K): -1.638 ----- ----- -0.063 ----- 0.712 RESID 47 (D): -2.167 -0.304 -3.888 ----- ----- -0.298 RESID 48 (E): 1.214 -0.204 ----- 1.060 ----- -0.199 RESID 50 (K): ----- ----- -2.259 ----- ----- ----- RESID 51 (T): -1.554 -0.114 -0.547 ----- ----- -0.323 RESID 52 (F): -2.876 -0.704 1.032 ----- ----- -0.556 RESID 53 (T): 2.926 ----- 1.738 ----- ----- -0.156 RESID 54 (V): 0.939 0.366 2.305 -2.242 0.724 0.355 RESID 55 (T): 9.428 -0.134 -1.199 -0.029 1.032 0.642 DATA CS_STAT_INFO N RMS: 3.379 ppm Count: 46 Average Difference: -0.139 +/- 3.414 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 39 Average Difference: 0.070 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 42 Average Difference: -0.002 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 38 Average Difference: 0.333 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 17 Average Difference: -0.434 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 46 Average Difference: -0.008 +/- 0.500 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 111.387 17.019 RESID 2 (T): HA 4.338 4.338 4.248 0.090 RESID 2 (T): C 176.278 176.278 175.775 0.503 RESID 2 (T): H 7.964 7.964 8.478 -0.514 RESID 3 (Y): N 124.128 124.128 123.421 0.707 RESID 3 (Y): HA 4.202 4.202 4.027 0.175 RESID 3 (Y): C 175.400 175.400 176.318 -0.918 RESID 3 (Y): CA 58.072 58.072 61.907 -3.835 RESID 3 (Y): CB 38.846 38.846 38.539 0.307 RESID 3 (Y): H 8.369 8.369 7.725 0.644 RESID 4 (K): N 123.685 123.685 115.194 8.491 RESID 4 (K): HA 4.113 4.113 3.942 0.171 RESID 4 (K): C 175.956 175.956 177.722 -1.766 RESID 4 (K): CA 56.135 56.135 57.936 -1.801 RESID 4 (K): CB 32.758 32.758 32.499 0.259 RESID 4 (K): H 8.012 8.012 8.152 -0.140 RESID 5 (L): N 122.275 122.275 118.136 4.139 RESID 5 (L): HA 4.176 4.176 4.116 0.060 RESID 5 (L): C 176.937 176.937 177.564 -0.627 RESID 5 (L): CA 55.520 55.520 56.285 -0.765 RESID 5 (L): CB 42.008 42.008 42.837 -0.829 RESID 5 (L): H 7.929 7.929 7.291 0.638 RESID 6 (I): N 123.581 123.581 118.080 5.501 RESID 6 (I): HA 4.215 4.215 4.188 0.027 RESID 6 (I): C 176.732 176.732 175.643 1.089 RESID 6 (I): CA 60.992 60.992 60.281 0.711 RESID 6 (I): CB 38.612 38.612 39.118 -0.506 RESID 6 (I): H 8.116 8.116 7.919 0.197 RESID 7 (L): N 125.222 125.222 128.425 -3.203 RESID 7 (L): HA 4.112 4.112 3.911 0.201 RESID 7 (L): C 177.405 177.405 178.327 -0.922 RESID 7 (L): CA 55.541 55.541 57.940 -2.398 RESID 7 (L): CB 42.593 42.593 41.684 0.909 RESID 7 (L): H 8.034 8.034 8.737 -0.703 RESID 8 (N): N 118.212 118.212 117.160 1.052 RESID 8 (N): HA 4.202 4.202 4.478 -0.276 RESID 8 (N): C 174.463 174.463 177.666 -3.203 RESID 8 (N): CA 53.073 53.073 55.972 -2.899 RESID 8 (N): CB 38.788 38.788 37.593 1.195 RESID 8 (N): H 8.127 8.127 8.595 -0.468 RESID 9 (L): N 122.727 122.727 120.632 2.095 RESID 9 (L): HA 4.227 4.227 4.066 0.161 RESID 9 (L): C 177.595 177.595 178.286 -0.691 RESID 9 (L): CA 58.609 58.609 57.372 1.237 RESID 9 (L): H 8.204 8.204 7.607 0.597 RESID 10 (K): N 118.199 118.199 119.833 -1.634 RESID 10 (K): HA 4.011 4.011 3.875 0.136 RESID 10 (K): H 7.952 7.952 7.316 0.636 RESID 11 (Q): N 117.600 117.600 118.657 -1.057 RESID 11 (Q): HA 3.984 3.984 4.109 -0.125 RESID 11 (Q): C 179.161 179.161 178.417 0.744 RESID 11 (Q): CA 56.936 56.936 58.686 -1.750 RESID 11 (Q): CB 29.889 29.889 28.736 1.153 RESID 11 (Q): H 7.586 7.586 7.789 -0.203 RESID 12 (A): N 122.858 122.858 122.885 -0.027 RESID 12 (A): HA 4.011 4.011 4.193 -0.182 RESID 12 (A): C 179.161 179.161 179.101 0.060 RESID 12 (A): CA 56.000 56.000 55.041 0.959 RESID 12 (A): H 8.285 8.285 8.193 0.092 RESID 13 (K): N 116.783 116.783 118.981 -2.198 RESID 13 (K): HA 3.997 3.997 3.938 0.059 RESID 13 (K): C 177.669 177.669 178.748 -1.079 RESID 13 (K): CA 59.502 59.502 59.911 -0.409 RESID 13 (K): H 8.086 8.086 8.010 0.076 RESID 14 (E): N 116.603 116.603 118.795 -2.192 RESID 14 (E): HA 4.023 4.023 3.987 0.036 RESID 14 (E): C 180.113 180.113 179.154 0.959 RESID 14 (E): CA 58.755 58.755 59.588 -0.833 RESID 14 (E): CB 29.831 29.831 29.443 0.388 RESID 14 (E): H 7.533 7.533 7.879 -0.346 RESID 15 (E): N 119.346 119.346 119.792 -0.446 RESID 15 (E): HA 4.036 4.036 4.022 0.014 RESID 15 (E): C 178.283 178.283 178.963 -0.680 RESID 15 (E): CA 57.054 57.054 59.447 -2.393 RESID 15 (E): CB 29.948 29.948 29.583 0.365 RESID 15 (E): H 8.284 8.284 8.053 0.231 RESID 16 (A): N 122.070 122.070 122.069 0.001 RESID 16 (A): HA 4.023 4.023 4.187 -0.164 RESID 16 (A): CA 55.228 55.228 54.908 0.320 RESID 16 (A): H 8.338 8.338 7.742 0.596 RESID 18 (K): C 178.327 178.327 179.206 -0.879 RESID 18 (K): CA 57.580 57.580 59.949 -2.369 RESID 18 (K): CB 32.465 32.465 32.118 0.347 RESID 19 (E): N 118.876 118.876 119.947 -1.071 RESID 19 (E): HA 4.164 4.164 4.235 -0.071 RESID 19 (E): C 178.210 178.210 179.224 -1.014 RESID 19 (E): CA 57.816 57.816 58.588 -0.772 RESID 19 (E): CB 29.597 29.597 29.428 0.169 RESID 19 (E): H 8.187 8.187 7.953 0.234 RESID 20 (L): N 120.207 120.207 121.067 -0.860 RESID 20 (L): HA 4.100 4.100 4.084 0.016 RESID 20 (L): C 178.825 178.825 178.837 -0.012 RESID 20 (L): CA 57.555 57.555 58.063 -0.508 RESID 20 (L): H 7.957 7.957 8.388 -0.431 RESID 21 (V): N 122.396 122.396 120.229 2.167 RESID 21 (V): C 177.830 177.830 178.194 -0.364 RESID 21 (V): H 8.807 8.807 7.850 0.957 RESID 22 (D): N 122.142 122.142 119.651 2.491 RESID 22 (D): HA 4.190 4.190 4.452 -0.262 RESID 22 (D): H 8.146 8.146 8.092 0.054 RESID 23 (A): C 177.615 177.615 178.312 -0.697 RESID 24 (G): N 108.124 108.124 106.135 1.989 RESID 24 (G): C 174.273 174.273 174.431 -0.158 RESID 24 (G): CA 45.228 45.228 44.984 0.244 RESID 24 (G): H 8.015 8.015 7.873 0.142 RESID 25 (I): N 118.141 118.141 121.687 -3.546 RESID 25 (I): HA 3.972 3.972 4.278 -0.306 RESID 25 (I): C 175.810 175.810 175.342 0.468 RESID 25 (I): CA 58.185 58.185 58.583 -0.398 RESID 25 (I): H 7.776 7.776 7.878 -0.102 RESID 26 (A): N 127.540 127.540 130.924 -3.384 RESID 26 (A): HA 4.087 4.087 4.009 0.078 RESID 26 (A): C 177.683 177.683 179.198 -1.515 RESID 26 (A): CA 54.774 54.774 55.272 -0.498 RESID 26 (A): CB 18.824 18.824 18.757 0.067 RESID 26 (A): H 8.316 8.316 8.517 -0.201 RESID 27 (E): N 120.829 120.829 118.499 2.330 RESID 27 (E): HA 4.138 4.138 4.142 -0.004 RESID 27 (E): C 176.322 176.322 178.393 -2.071 RESID 27 (E): CA 57.116 57.116 59.906 -2.790 RESID 27 (E): H 8.188 8.188 8.534 -0.346 RESID 28 (K): N 116.307 116.307 117.141 -0.834 RESID 28 (K): HA 3.908 3.908 4.146 -0.238 RESID 28 (K): C 177.464 177.464 178.539 -1.075 RESID 28 (K): H 8.018 8.018 8.218 -0.200 RESID 29 (Y): N 117.013 117.013 119.394 -2.381 RESID 29 (Y): C 177.595 177.595 175.497 2.098 RESID 29 (Y): CA 59.629 59.629 61.171 -1.542 RESID 29 (Y): CB 38.144 38.144 38.099 0.045 RESID 29 (Y): H 7.291 7.291 7.626 -0.335 RESID 30 (F): N 118.973 118.973 114.078 4.895 RESID 30 (F): HA 4.087 4.087 4.436 -0.349 RESID 30 (F): C 177.083 177.083 176.441 0.642 RESID 30 (F): CA 57.933 57.933 59.562 -1.629 RESID 30 (F): CB 45.052 45.052 40.269 4.783 RESID 30 (F): H 7.957 7.957 7.407 0.550 RESID 31 (K): N 118.711 118.711 118.355 0.356 RESID 31 (K): HA 4.011 4.011 4.209 -0.198 RESID 31 (K): C 177.449 177.449 177.647 -0.198 RESID 31 (K): CA 58.843 58.843 58.399 0.444 RESID 31 (K): H 7.863 7.863 8.058 -0.195 RESID 32 (L): N 117.926 117.926 120.935 -3.009 RESID 32 (L): HA 3.818 3.818 3.860 -0.042 RESID 32 (L): CA 57.112 57.112 57.587 -0.475 RESID 32 (L): H 7.297 7.297 7.602 -0.305 RESID 33 (I): N 118.783 118.783 119.500 -0.717 RESID 33 (I): HA 3.985 3.985 3.729 0.256 RESID 33 (I): CA 61.814 61.814 62.031 -0.217 RESID 33 (I): H 7.709 7.709 7.609 0.100 RESID 35 (N): C 175.400 175.400 174.402 0.998 RESID 35 (N): CA 52.286 52.286 52.311 -0.025 RESID 35 (N): CB 38.905 38.905 38.547 0.357 RESID 36 (A): N 124.207 124.207 123.845 0.362 RESID 36 (A): HA 4.957 4.957 4.240 0.717 RESID 36 (A): CA 53.501 53.501 53.321 0.180 RESID 36 (A): H 7.292 7.292 7.372 -0.080 RESID 37 (K): C 176.761 176.761 176.036 0.725 RESID 37 (K): CA 56.292 56.292 57.171 -0.879 RESID 38 (T): N 106.253 106.253 109.512 -3.259 RESID 38 (T): HA 4.407 4.407 4.539 -0.132 RESID 38 (T): C 174.112 174.112 175.378 -1.266 RESID 38 (T): H 7.273 7.273 7.365 -0.092 RESID 39 (V): N 122.396 122.396 121.204 1.192 RESID 39 (V): HA 3.972 3.972 3.368 0.604 RESID 39 (V): C 176.527 176.527 175.961 0.566 RESID 39 (V): CA 67.551 67.551 64.847 2.704 RESID 39 (V): H 8.821 8.821 8.253 0.568 RESID 40 (E): N 117.771 117.771 119.055 -1.284 RESID 40 (E): HA 3.921 3.921 3.988 -0.067 RESID 40 (E): C 179.574 179.574 178.626 0.948 RESID 40 (E): CA 60.094 60.094 59.151 0.943 RESID 40 (E): H 8.596 8.596 7.961 0.635 RESID 41 (G): N 108.656 108.656 108.459 0.197 RESID 41 (G): C 176.264 176.264 175.449 0.815 RESID 41 (G): CA 45.579 45.579 46.731 -1.152 RESID 41 (G): H 7.945 7.945 7.999 -0.054 RESID 42 (V): N 121.716 121.716 121.309 0.407 RESID 42 (V): C 177.273 177.273 177.599 -0.326 RESID 42 (V): CA 66.732 66.732 65.909 0.823 RESID 42 (V): H 7.809 7.809 7.613 0.196 RESID 43 (W): N 118.909 118.909 120.159 -1.250 RESID 43 (W): HA 3.947 3.947 4.437 -0.490 RESID 43 (W): C 178.781 178.781 178.894 -0.113 RESID 43 (W): CA 59.604 59.604 59.729 -0.125 RESID 43 (W): H 7.498 7.498 8.095 -0.597 RESID 44 (T): N 116.154 116.154 116.934 -0.780 RESID 44 (T): HA 3.985 3.985 4.089 -0.104 RESID 44 (T): C 177.639 177.639 176.904 0.735 RESID 44 (T): CA 66.629 66.629 66.990 -0.361 RESID 44 (T): H 8.157 8.157 8.236 -0.079 RESID 45 (Y): N 121.630 121.630 120.293 1.337 RESID 45 (Y): HA 4.228 4.228 4.241 -0.013 RESID 45 (Y): H 8.066 8.066 7.939 0.127 RESID 46 (K): N 119.502 119.502 120.057 -0.555 RESID 46 (K): CA 59.619 59.619 60.190 -0.571 RESID 46 (K): H 8.422 8.422 8.340 0.082 RESID 47 (D): N 117.441 117.441 120.076 -2.635 RESID 47 (D): HA 4.011 4.011 4.407 -0.396 RESID 47 (D): C 174.917 174.917 178.802 -3.885 RESID 47 (D): H 7.446 7.446 8.243 -0.797 RESID 48 (E): N 121.387 121.387 119.385 2.002 RESID 48 (E): HA 3.959 3.959 3.897 0.062 RESID 48 (E): CA 59.897 59.897 58.112 1.785 RESID 48 (E): H 7.718 7.718 7.746 -0.028 RESID 50 (K): C 176.922 176.922 178.726 -1.804 RESID 51 (T): N 110.556 110.556 115.294 -4.738 RESID 51 (T): HA 4.164 4.164 4.131 0.033 RESID 51 (T): C 175.429 175.429 176.441 -1.012 RESID 51 (T): H 7.510 7.510 7.167 0.343 RESID 52 (F): N 121.424 121.424 120.507 0.917 RESID 52 (F): HA 3.742 3.742 4.399 -0.657 RESID 52 (F): C 177.914 177.914 177.726 0.188 RESID 52 (F): H 7.574 7.574 7.997 -0.423 RESID 53 (T): N 114.075 114.075 109.804 4.271 RESID 53 (T): C 177.639 177.639 175.856 1.783 RESID 53 (T): H 7.897 7.897 8.317 -0.420 RESID 54 (V): N 122.414 122.414 121.911 0.503 RESID 54 (V): HA 4.241 4.241 3.891 0.350 RESID 54 (V): C 179.601 179.601 177.685 1.916 RESID 54 (V): CA 62.668 62.668 65.114 -2.446 RESID 54 (V): CB 32.816 32.816 31.995 0.821 RESID 54 (V): H 8.069 8.069 7.598 0.471 RESID 55 (T): N 118.343 118.343 114.771 3.572 RESID 55 (T): HA 4.126 4.126 4.204 -0.078 RESID 55 (T): C 173.658 173.658 174.884 -1.226 RESID 55 (T): CA 61.819 61.819 65.383 -3.564 RESID 55 (T): CB 70.154 70.154 69.341 0.813 RESID 55 (T): H 8.189 8.189 8.020 0.169 N HA C CA CB H RESID 3 (Y): 0.707 0.175 -0.918 -3.835 0.307 0.644 RESID 4 (K): 8.491 0.171 -1.766 -1.801 0.259 -0.140 RESID 5 (L): 4.139 0.060 -0.627 -0.765 -0.829 0.638 RESID 6 (I): 5.501 0.027 1.089 0.711 -0.506 0.197 RESID 7 (L): -3.203 0.201 -0.922 -2.398 0.909 -0.703 RESID 8 (N): 1.052 -0.276 -3.203 -2.899 1.195 -0.468 RESID 9 (L): 2.095 0.161 -0.691 1.237 ----- 0.597 RESID 10 (K): -1.634 0.136 ----- ----- ----- 0.636 RESID 11 (Q): -1.057 -0.125 0.744 -1.750 1.153 -0.203 RESID 12 (A): -0.027 -0.182 0.060 0.959 ----- 0.092 RESID 13 (K): -2.198 0.059 -1.079 -0.409 ----- 0.076 RESID 14 (E): -2.192 0.036 0.959 -0.833 0.388 -0.346 RESID 15 (E): -0.446 0.014 -0.680 -2.393 0.365 0.231 RESID 16 (A): 0.001 -0.164 ----- 0.320 ----- 0.596 RESID 18 (K): ----- ----- -0.879 -2.369 0.347 ----- RESID 19 (E): -1.071 -0.071 -1.014 -0.772 0.169 0.234 RESID 20 (L): -0.860 0.016 -0.012 -0.508 ----- -0.431 RESID 21 (V): 2.167 ----- -0.364 ----- ----- 0.957 RESID 22 (D): 2.491 -0.262 ----- ----- ----- 0.054 RESID 23 (A): ----- ----- -0.697 ----- ----- ----- RESID 24 (G): 1.989 ----- -0.158 0.244 ----- 0.142 RESID 25 (I): -3.546 -0.306 0.468 -0.398 ----- -0.102 RESID 26 (A): -3.384 0.078 -1.515 -0.498 0.067 -0.201 RESID 27 (E): 2.330 -0.004 -2.071 -2.790 ----- -0.346 RESID 28 (K): -0.834 -0.238 -1.075 ----- ----- -0.200 RESID 29 (Y): -2.381 ----- 2.098 -1.542 0.045 -0.335 RESID 30 (F): 4.895 -0.349 0.642 -1.629 4.783 0.550 RESID 31 (K): 0.356 -0.198 -0.198 0.444 ----- -0.195 RESID 32 (L): -3.009 -0.042 ----- -0.475 ----- -0.305 RESID 33 (I): -0.717 0.256 ----- -0.217 ----- 0.100 RESID 35 (N): ----- ----- 0.998 -0.025 0.357 ----- RESID 36 (A): 0.362 0.717 ----- 0.180 ----- -0.080 RESID 37 (K): ----- ----- 0.725 -0.879 ----- ----- RESID 38 (T): -3.259 -0.132 -1.266 ----- ----- -0.092 RESID 39 (V): 1.192 0.604 0.566 2.704 ----- 0.568 RESID 40 (E): -1.284 -0.067 0.948 0.943 ----- 0.635 RESID 41 (G): 0.197 ----- 0.815 -1.152 ----- -0.054 RESID 42 (V): 0.407 ----- -0.326 0.823 ----- 0.196 RESID 43 (W): -1.250 -0.490 -0.113 -0.125 ----- -0.597 RESID 44 (T): -0.780 -0.104 0.735 -0.361 ----- -0.079 RESID 45 (Y): 1.337 -0.013 ----- ----- ----- 0.127 RESID 46 (K): -0.555 ----- ----- -0.571 ----- 0.082 RESID 47 (D): -2.635 -0.396 -3.885 ----- ----- -0.797 RESID 48 (E): 2.002 0.062 ----- 1.785 ----- -0.028 RESID 50 (K): ----- ----- -1.804 ----- ----- ----- RESID 51 (T): -4.738 0.033 -1.012 ----- ----- 0.343 RESID 52 (F): 0.917 -0.657 0.188 ----- ----- -0.423 RESID 53 (T): 4.271 ----- 1.783 ----- ----- -0.420 RESID 54 (V): 0.503 0.350 1.916 -2.446 0.821 0.471 RESID 55 (T): 3.572 -0.078 -1.226 -3.564 0.813 0.169 DATA CS_STAT_INFO N RMS: 3.639 ppm Count: 46 Average Difference: -0.585 +/- 3.631 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 39 Average Difference: 0.023 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 42 Average Difference: 0.292 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 38 Average Difference: 0.712 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 17 Average Difference: -0.626 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 46 Average Difference: -0.028 +/- 0.412 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 120.150 8.256 RESID 2 (T): HA 4.338 4.338 4.037 0.301 RESID 2 (T): C 176.278 176.278 176.032 0.246 RESID 2 (T): H 7.964 7.964 8.472 -0.508 RESID 3 (Y): N 124.128 124.128 116.179 7.949 RESID 3 (Y): HA 4.202 4.202 4.462 -0.260 RESID 3 (Y): C 175.400 175.400 176.329 -0.929 RESID 3 (Y): CA 58.072 58.072 59.289 -1.218 RESID 3 (Y): CB 38.846 38.846 37.178 1.669 RESID 3 (Y): H 8.369 8.369 8.300 0.069 RESID 4 (K): N 123.685 123.685 118.374 5.311 RESID 4 (K): HA 4.113 4.113 3.757 0.356 RESID 4 (K): C 175.956 175.956 177.469 -1.513 RESID 4 (K): CA 56.135 56.135 57.839 -1.704 RESID 4 (K): CB 32.758 32.758 31.942 0.816 RESID 4 (K): H 8.012 8.012 6.697 1.315 RESID 5 (L): N 122.275 122.275 117.628 4.647 RESID 5 (L): HA 4.176 4.176 4.222 -0.046 RESID 5 (L): C 176.937 176.937 177.074 -0.137 RESID 5 (L): CA 55.520 55.520 55.804 -0.284 RESID 5 (L): CB 42.008 42.008 43.137 -1.129 RESID 5 (L): H 7.929 7.929 7.412 0.517 RESID 6 (I): N 123.581 123.581 119.784 3.797 RESID 6 (I): HA 4.215 4.215 4.236 -0.021 RESID 6 (I): C 176.732 176.732 175.091 1.641 RESID 6 (I): CA 60.992 60.992 60.714 0.278 RESID 6 (I): CB 38.612 38.612 38.769 -0.157 RESID 6 (I): H 8.116 8.116 8.134 -0.018 RESID 7 (L): N 125.222 125.222 125.915 -0.693 RESID 7 (L): HA 4.112 4.112 4.360 -0.248 RESID 7 (L): C 177.405 177.405 176.736 0.669 RESID 7 (L): CA 55.541 55.541 54.850 0.691 RESID 7 (L): CB 42.593 42.593 42.601 -0.008 RESID 7 (L): H 8.034 8.034 8.453 -0.419 RESID 8 (N): N 118.212 118.212 118.634 -0.422 RESID 8 (N): HA 4.202 4.202 4.667 -0.465 RESID 8 (N): C 174.463 174.463 176.183 -1.720 RESID 8 (N): CA 53.073 53.073 52.719 0.354 RESID 8 (N): CB 38.788 38.788 38.755 0.033 RESID 8 (N): H 8.127 8.127 7.537 0.590 RESID 9 (L): N 122.727 122.727 129.517 -6.790 RESID 9 (L): HA 4.227 4.227 4.062 0.165 RESID 9 (L): C 177.595 177.595 177.960 -0.365 RESID 9 (L): CA 58.609 58.609 57.881 0.728 RESID 9 (L): H 8.204 8.204 8.916 -0.712 RESID 10 (K): N 118.199 118.199 116.853 1.346 RESID 10 (K): HA 4.011 4.011 4.023 -0.012 RESID 10 (K): H 7.952 7.952 8.391 -0.439 RESID 11 (Q): N 117.600 117.600 117.132 0.468 RESID 11 (Q): HA 3.984 3.984 4.333 -0.349 RESID 11 (Q): C 179.161 179.161 178.200 0.961 RESID 11 (Q): CA 56.936 56.936 57.819 -0.883 RESID 11 (Q): CB 29.889 29.889 29.609 0.280 RESID 11 (Q): H 7.586 7.586 7.632 -0.046 RESID 12 (A): N 122.858 122.858 123.993 -1.135 RESID 12 (A): HA 4.011 4.011 4.111 -0.100 RESID 12 (A): C 179.161 179.161 179.142 0.019 RESID 12 (A): CA 56.000 56.000 55.227 0.773 RESID 12 (A): H 8.285 8.285 8.564 -0.279 RESID 13 (K): N 116.783 116.783 117.391 -0.608 RESID 13 (K): HA 3.997 3.997 4.024 -0.027 RESID 13 (K): C 177.669 177.669 177.908 -0.239 RESID 13 (K): CA 59.502 59.502 59.251 0.251 RESID 13 (K): H 8.086 8.086 8.576 -0.490 RESID 14 (E): N 116.603 116.603 119.580 -2.977 RESID 14 (E): HA 4.023 4.023 4.041 -0.018 RESID 14 (E): C 180.113 180.113 178.779 1.334 RESID 14 (E): CA 58.755 58.755 58.897 -0.141 RESID 14 (E): CB 29.831 29.831 29.222 0.609 RESID 14 (E): H 7.533 7.533 7.693 -0.160 RESID 15 (E): N 119.346 119.346 120.635 -1.289 RESID 15 (E): HA 4.036 4.036 4.086 -0.050 RESID 15 (E): C 178.283 178.283 178.042 0.241 RESID 15 (E): CA 57.054 57.054 59.228 -2.174 RESID 15 (E): CB 29.948 29.948 29.313 0.635 RESID 15 (E): H 8.284 8.284 7.949 0.335 RESID 16 (A): N 122.070 122.070 121.294 0.776 RESID 16 (A): HA 4.023 4.023 4.072 -0.049 RESID 16 (A): CA 55.228 55.228 55.006 0.222 RESID 16 (A): H 8.338 8.338 7.744 0.594 RESID 18 (K): C 178.327 178.327 178.580 -0.253 RESID 18 (K): CA 57.580 57.580 60.463 -2.883 RESID 18 (K): CB 32.465 32.465 32.196 0.269 RESID 19 (E): N 118.876 118.876 117.826 1.050 RESID 19 (E): HA 4.164 4.164 4.174 -0.010 RESID 19 (E): C 178.210 178.210 179.284 -1.074 RESID 19 (E): CA 57.816 57.816 58.846 -1.030 RESID 19 (E): CB 29.597 29.597 29.160 0.437 RESID 19 (E): H 8.187 8.187 7.591 0.596 RESID 20 (L): N 120.207 120.207 121.370 -1.163 RESID 20 (L): HA 4.100 4.100 3.996 0.104 RESID 20 (L): C 178.825 178.825 178.920 -0.095 RESID 20 (L): CA 57.555 57.555 58.406 -0.851 RESID 20 (L): H 7.957 7.957 8.405 -0.448 RESID 21 (V): N 122.396 122.396 119.639 2.757 RESID 21 (V): C 177.830 177.830 178.327 -0.497 RESID 21 (V): H 8.807 8.807 8.490 0.317 RESID 22 (D): N 122.142 122.142 120.804 1.338 RESID 22 (D): HA 4.190 4.190 4.398 -0.208 RESID 22 (D): H 8.146 8.146 8.113 0.033 RESID 23 (A): C 177.615 177.615 178.224 -0.609 RESID 24 (G): N 108.124 108.124 107.486 0.638 RESID 24 (G): C 174.273 174.273 174.555 -0.282 RESID 24 (G): CA 45.228 45.228 44.937 0.291 RESID 24 (G): H 8.015 8.015 7.679 0.336 RESID 25 (I): N 118.141 118.141 121.374 -3.233 RESID 25 (I): HA 3.972 3.972 4.462 -0.490 RESID 25 (I): C 175.810 175.810 175.395 0.415 RESID 25 (I): CA 58.185 58.185 58.343 -0.158 RESID 25 (I): H 7.776 7.776 8.261 -0.485 RESID 26 (A): N 127.540 127.540 130.857 -3.317 RESID 26 (A): HA 4.087 4.087 4.000 0.087 RESID 26 (A): C 177.683 177.683 179.284 -1.601 RESID 26 (A): CA 54.774 54.774 55.479 -0.705 RESID 26 (A): CB 18.824 18.824 18.761 0.063 RESID 26 (A): H 8.316 8.316 8.546 -0.230 RESID 27 (E): N 120.829 120.829 118.545 2.284 RESID 27 (E): HA 4.138 4.138 4.093 0.045 RESID 27 (E): C 176.322 176.322 178.640 -2.318 RESID 27 (E): CA 57.116 57.116 60.022 -2.906 RESID 27 (E): H 8.188 8.188 8.689 -0.501 RESID 28 (K): N 116.307 116.307 117.038 -0.731 RESID 28 (K): HA 3.908 3.908 4.220 -0.312 RESID 28 (K): C 177.464 177.464 178.743 -1.279 RESID 28 (K): H 8.018 8.018 7.795 0.223 RESID 29 (Y): N 117.013 117.013 121.559 -4.546 RESID 29 (Y): C 177.595 177.595 177.255 0.340 RESID 29 (Y): CA 59.629 59.629 61.847 -2.219 RESID 29 (Y): CB 38.144 38.144 38.189 -0.045 RESID 29 (Y): H 7.291 7.291 7.884 -0.593 RESID 30 (F): N 118.973 118.973 115.457 3.516 RESID 30 (F): HA 4.087 4.087 4.457 -0.370 RESID 30 (F): C 177.083 177.083 176.741 0.342 RESID 30 (F): CA 57.933 57.933 60.373 -2.440 RESID 30 (F): CB 45.052 45.052 39.764 5.288 RESID 30 (F): H 7.957 7.957 8.083 -0.126 RESID 31 (K): N 118.711 118.711 118.346 0.365 RESID 31 (K): HA 4.011 4.011 4.193 -0.182 RESID 31 (K): C 177.449 177.449 177.849 -0.400 RESID 31 (K): CA 58.843 58.843 58.502 0.341 RESID 31 (K): H 7.863 7.863 7.879 -0.016 RESID 32 (L): N 117.926 117.926 121.150 -3.224 RESID 32 (L): HA 3.818 3.818 3.866 -0.048 RESID 32 (L): CA 57.112 57.112 57.688 -0.577 RESID 32 (L): H 7.297 7.297 7.347 -0.050 RESID 33 (I): N 118.783 118.783 119.199 -0.416 RESID 33 (I): HA 3.985 3.985 3.864 0.121 RESID 33 (I): CA 61.814 61.814 62.643 -0.829 RESID 33 (I): H 7.709 7.709 7.658 0.051 RESID 35 (N): C 175.400 175.400 174.628 0.772 RESID 35 (N): CA 52.286 52.286 52.716 -0.430 RESID 35 (N): CB 38.905 38.905 38.973 -0.068 RESID 36 (A): N 124.207 124.207 123.456 0.751 RESID 36 (A): HA 4.957 4.957 4.271 0.686 RESID 36 (A): CA 53.501 53.501 52.100 1.401 RESID 36 (A): H 7.292 7.292 7.528 -0.236 RESID 37 (K): C 176.761 176.761 176.608 0.153 RESID 37 (K): CA 56.292 56.292 57.976 -1.684 RESID 38 (T): N 106.253 106.253 105.730 0.523 RESID 38 (T): HA 4.407 4.407 4.498 -0.091 RESID 38 (T): C 174.112 174.112 175.491 -1.379 RESID 38 (T): H 7.273 7.273 7.308 -0.035 RESID 39 (V): N 122.396 122.396 116.873 5.523 RESID 39 (V): HA 3.972 3.972 3.898 0.074 RESID 39 (V): C 176.527 176.527 177.230 -0.703 RESID 39 (V): CA 67.551 67.551 65.045 2.506 RESID 39 (V): H 8.821 8.821 8.696 0.125 RESID 40 (E): N 117.771 117.771 121.137 -3.366 RESID 40 (E): HA 3.921 3.921 3.999 -0.078 RESID 40 (E): C 179.574 179.574 178.798 0.776 RESID 40 (E): CA 60.094 60.094 59.463 0.631 RESID 40 (E): H 8.596 8.596 8.779 -0.183 RESID 41 (G): N 108.656 108.656 108.535 0.121 RESID 41 (G): C 176.264 176.264 175.404 0.860 RESID 41 (G): CA 45.579 45.579 46.730 -1.151 RESID 41 (G): H 7.945 7.945 8.048 -0.103 RESID 42 (V): N 121.716 121.716 121.674 0.042 RESID 42 (V): C 177.273 177.273 176.938 0.335 RESID 42 (V): CA 66.732 66.732 66.294 0.438 RESID 42 (V): H 7.809 7.809 7.562 0.247 RESID 43 (W): N 118.909 118.909 121.573 -2.664 RESID 43 (W): HA 3.947 3.947 4.066 -0.119 RESID 43 (W): C 178.781 178.781 177.506 1.275 RESID 43 (W): CA 59.604 59.604 60.551 -0.947 RESID 43 (W): H 7.498 7.498 7.932 -0.434 RESID 44 (T): N 116.154 116.154 115.420 0.734 RESID 44 (T): HA 3.985 3.985 3.690 0.295 RESID 44 (T): C 177.639 177.639 176.660 0.979 RESID 44 (T): CA 66.629 66.629 66.865 -0.236 RESID 44 (T): H 8.157 8.157 7.970 0.187 RESID 45 (Y): N 121.630 121.630 119.950 1.680 RESID 45 (Y): HA 4.228 4.228 4.253 -0.025 RESID 45 (Y): H 8.066 8.066 7.898 0.168 RESID 46 (K): N 119.502 119.502 121.511 -2.009 RESID 46 (K): CA 59.619 59.619 59.910 -0.291 RESID 46 (K): H 8.422 8.422 8.030 0.392 RESID 47 (D): N 117.441 117.441 119.164 -1.723 RESID 47 (D): HA 4.011 4.011 4.151 -0.140 RESID 47 (D): C 174.917 174.917 178.675 -3.758 RESID 47 (D): H 7.446 7.446 7.573 -0.127 RESID 48 (E): N 121.387 121.387 119.879 1.508 RESID 48 (E): HA 3.959 3.959 3.659 0.300 RESID 48 (E): CA 59.897 59.897 58.648 1.249 RESID 48 (E): H 7.718 7.718 7.882 -0.164 RESID 50 (K): C 176.922 176.922 178.588 -1.666 RESID 51 (T): N 110.556 110.556 116.699 -6.143 RESID 51 (T): HA 4.164 4.164 4.003 0.161 RESID 51 (T): C 175.429 175.429 176.814 -1.385 RESID 51 (T): H 7.510 7.510 7.683 -0.173 RESID 52 (F): N 121.424 121.424 120.625 0.799 RESID 52 (F): HA 3.742 3.742 4.573 -0.831 RESID 52 (F): C 177.914 177.914 178.585 -0.671 RESID 52 (F): H 7.574 7.574 8.272 -0.698 RESID 53 (T): N 114.075 114.075 115.162 -1.087 RESID 53 (T): C 177.639 177.639 176.509 1.130 RESID 53 (T): H 7.897 7.897 8.016 -0.119 RESID 54 (V): N 122.414 122.414 120.822 1.592 RESID 54 (V): HA 4.241 4.241 3.779 0.462 RESID 54 (V): C 179.601 179.601 177.422 2.179 RESID 54 (V): CA 62.668 62.668 65.270 -2.602 RESID 54 (V): CB 32.816 32.816 32.078 0.738 RESID 54 (V): H 8.069 8.069 7.683 0.386 RESID 55 (T): N 118.343 118.343 109.680 8.663 RESID 55 (T): HA 4.126 4.126 4.282 -0.156 RESID 55 (T): C 173.658 173.658 175.289 -1.631 RESID 55 (T): CA 61.819 61.819 62.559 -0.740 RESID 55 (T): CB 70.154 70.154 69.229 0.925 RESID 55 (T): H 8.189 8.189 7.891 0.298 N HA C CA CB H RESID 3 (Y): 7.949 -0.260 -0.929 -1.218 1.669 0.069 RESID 4 (K): 5.311 0.356 -1.513 -1.704 0.816 1.315 RESID 5 (L): 4.647 -0.046 -0.137 -0.284 -1.129 0.517 RESID 6 (I): 3.797 -0.021 1.641 0.278 -0.157 -0.018 RESID 7 (L): -0.693 -0.248 0.669 0.691 -0.008 -0.419 RESID 8 (N): -0.422 -0.465 -1.720 0.354 0.033 0.590 RESID 9 (L): -6.790 0.165 -0.365 0.728 ----- -0.712 RESID 10 (K): 1.346 -0.012 ----- ----- ----- -0.439 RESID 11 (Q): 0.468 -0.349 0.961 -0.883 0.280 -0.046 RESID 12 (A): -1.135 -0.100 0.019 0.773 ----- -0.279 RESID 13 (K): -0.608 -0.027 -0.239 0.251 ----- -0.490 RESID 14 (E): -2.977 -0.018 1.334 -0.141 0.609 -0.160 RESID 15 (E): -1.289 -0.050 0.241 -2.174 0.635 0.335 RESID 16 (A): 0.776 -0.049 ----- 0.222 ----- 0.594 RESID 18 (K): ----- ----- -0.253 -2.883 0.269 ----- RESID 19 (E): 1.050 -0.010 -1.074 -1.030 0.437 0.596 RESID 20 (L): -1.163 0.104 -0.095 -0.851 ----- -0.448 RESID 21 (V): 2.757 ----- -0.497 ----- ----- 0.317 RESID 22 (D): 1.338 -0.208 ----- ----- ----- 0.033 RESID 23 (A): ----- ----- -0.609 ----- ----- ----- RESID 24 (G): 0.638 ----- -0.282 0.291 ----- 0.336 RESID 25 (I): -3.233 -0.490 0.415 -0.158 ----- -0.485 RESID 26 (A): -3.317 0.087 -1.601 -0.705 0.063 -0.230 RESID 27 (E): 2.284 0.045 -2.318 -2.906 ----- -0.501 RESID 28 (K): -0.731 -0.312 -1.279 ----- ----- 0.223 RESID 29 (Y): -4.546 ----- 0.340 -2.219 -0.045 -0.593 RESID 30 (F): 3.516 -0.370 0.342 -2.440 5.288 -0.126 RESID 31 (K): 0.365 -0.182 -0.400 0.341 ----- -0.016 RESID 32 (L): -3.224 -0.048 ----- -0.577 ----- -0.050 RESID 33 (I): -0.416 0.121 ----- -0.829 ----- 0.051 RESID 35 (N): ----- ----- 0.772 -0.430 -0.068 ----- RESID 36 (A): 0.751 0.686 ----- 1.401 ----- -0.236 RESID 37 (K): ----- ----- 0.153 -1.684 ----- ----- RESID 38 (T): 0.523 -0.091 -1.379 ----- ----- -0.035 RESID 39 (V): 5.523 0.074 -0.703 2.506 ----- 0.125 RESID 40 (E): -3.366 -0.078 0.776 0.631 ----- -0.183 RESID 41 (G): 0.121 ----- 0.860 -1.151 ----- -0.103 RESID 42 (V): 0.042 ----- 0.335 0.438 ----- 0.247 RESID 43 (W): -2.664 -0.119 1.275 -0.947 ----- -0.434 RESID 44 (T): 0.734 0.295 0.979 -0.236 ----- 0.187 RESID 45 (Y): 1.680 -0.025 ----- ----- ----- 0.168 RESID 46 (K): -2.009 ----- ----- -0.291 ----- 0.392 RESID 47 (D): -1.723 -0.140 -3.758 ----- ----- -0.127 RESID 48 (E): 1.508 0.300 ----- 1.249 ----- -0.164 RESID 50 (K): ----- ----- -1.666 ----- ----- ----- RESID 51 (T): -6.143 0.161 -1.385 ----- ----- -0.173 RESID 52 (F): 0.799 -0.831 -0.671 ----- ----- -0.698 RESID 53 (T): -1.087 ----- 1.130 ----- ----- -0.119 RESID 54 (V): 1.592 0.462 2.179 -2.602 0.738 0.386 RESID 55 (T): 8.663 -0.156 -1.631 -0.740 0.925 0.298 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 46 Average Difference: -0.411 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 39 Average Difference: 0.040 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 42 Average Difference: 0.234 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 38 Average Difference: 0.498 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 17 Average Difference: -0.609 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 46 Average Difference: 0.022 +/- 0.405 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 120.510 7.896 RESID 2 (T): HA 4.338 4.338 4.387 -0.049 RESID 2 (T): C 176.278 176.278 173.723 2.555 RESID 2 (T): H 7.964 7.964 8.241 -0.277 RESID 3 (Y): N 124.128 124.128 124.592 -0.464 RESID 3 (Y): HA 4.202 4.202 4.546 -0.344 RESID 3 (Y): C 175.400 175.400 175.819 -0.419 RESID 3 (Y): CA 58.072 58.072 57.562 0.510 RESID 3 (Y): CB 38.846 38.846 38.937 -0.091 RESID 3 (Y): H 8.369 8.369 8.576 -0.207 RESID 4 (K): N 123.685 123.685 120.474 3.211 RESID 4 (K): HA 4.113 4.113 4.324 -0.211 RESID 4 (K): C 175.956 175.956 176.128 -0.172 RESID 4 (K): CA 56.135 56.135 55.317 0.818 RESID 4 (K): CB 32.758 32.758 33.550 -0.792 RESID 4 (K): H 8.012 8.012 7.758 0.254 RESID 5 (L): N 122.275 122.275 122.831 -0.556 RESID 5 (L): HA 4.176 4.176 4.010 0.166 RESID 5 (L): C 176.937 176.937 175.660 1.277 RESID 5 (L): CA 55.520 55.520 55.051 0.469 RESID 5 (L): CB 42.008 42.008 42.062 -0.054 RESID 5 (L): H 7.929 7.929 8.059 -0.130 RESID 6 (I): N 123.581 123.581 125.478 -1.897 RESID 6 (I): HA 4.215 4.215 3.347 0.868 RESID 6 (I): C 176.732 176.732 175.202 1.530 RESID 6 (I): CA 60.992 60.992 58.993 1.999 RESID 6 (I): CB 38.612 38.612 37.981 0.631 RESID 6 (I): H 8.116 8.116 7.721 0.395 RESID 7 (L): N 125.222 125.222 126.499 -1.277 RESID 7 (L): HA 4.112 4.112 4.365 -0.253 RESID 7 (L): C 177.405 177.405 176.535 0.870 RESID 7 (L): CA 55.541 55.541 53.770 1.771 RESID 7 (L): CB 42.593 42.593 43.105 -0.512 RESID 7 (L): H 8.034 8.034 8.203 -0.169 RESID 8 (N): N 118.212 118.212 118.789 -0.577 RESID 8 (N): HA 4.202 4.202 4.559 -0.357 RESID 8 (N): C 174.463 174.463 177.186 -2.723 RESID 8 (N): CA 53.073 53.073 53.793 -0.720 RESID 8 (N): CB 38.788 38.788 39.677 -0.889 RESID 8 (N): H 8.127 8.127 8.494 -0.367 RESID 9 (L): N 122.727 122.727 127.416 -4.689 RESID 9 (L): HA 4.227 4.227 3.894 0.333 RESID 9 (L): C 177.595 177.595 178.489 -0.894 RESID 9 (L): CA 58.609 58.609 58.015 0.594 RESID 9 (L): H 8.204 8.204 8.804 -0.600 RESID 10 (K): N 118.199 118.199 118.466 -0.267 RESID 10 (K): HA 4.011 4.011 3.829 0.182 RESID 10 (K): H 7.952 7.952 8.366 -0.414 RESID 11 (Q): N 117.600 117.600 119.017 -1.417 RESID 11 (Q): HA 3.984 3.984 4.139 -0.155 RESID 11 (Q): C 179.161 179.161 178.205 0.956 RESID 11 (Q): CA 56.936 56.936 58.392 -1.456 RESID 11 (Q): CB 29.889 29.889 28.323 1.566 RESID 11 (Q): H 7.586 7.586 7.855 -0.269 RESID 12 (A): N 122.858 122.858 122.446 0.412 RESID 12 (A): HA 4.011 4.011 4.033 -0.022 RESID 12 (A): C 179.161 179.161 179.185 -0.024 RESID 12 (A): CA 56.000 56.000 55.583 0.417 RESID 12 (A): H 8.285 8.285 8.695 -0.410 RESID 13 (K): N 116.783 116.783 119.409 -2.626 RESID 13 (K): HA 3.997 3.997 3.947 0.050 RESID 13 (K): C 177.669 177.669 178.754 -1.085 RESID 13 (K): CA 59.502 59.502 59.818 -0.316 RESID 13 (K): H 8.086 8.086 8.311 -0.225 RESID 14 (E): N 116.603 116.603 119.061 -2.458 RESID 14 (E): HA 4.023 4.023 3.989 0.034 RESID 14 (E): C 180.113 180.113 179.251 0.862 RESID 14 (E): CA 58.755 58.755 59.476 -0.721 RESID 14 (E): CB 29.831 29.831 29.481 0.350 RESID 14 (E): H 7.533 7.533 7.728 -0.195 RESID 15 (E): N 119.346 119.346 119.100 0.246 RESID 15 (E): HA 4.036 4.036 4.019 0.017 RESID 15 (E): C 178.283 178.283 178.918 -0.635 RESID 15 (E): CA 57.054 57.054 58.850 -1.796 RESID 15 (E): CB 29.948 29.948 29.153 0.795 RESID 15 (E): H 8.284 8.284 8.336 -0.052 RESID 16 (A): N 122.070 122.070 122.241 -0.171 RESID 16 (A): HA 4.023 4.023 3.992 0.031 RESID 16 (A): CA 55.228 55.228 55.025 0.203 RESID 16 (A): H 8.338 8.338 8.106 0.232 RESID 18 (K): C 178.327 178.327 179.074 -0.747 RESID 18 (K): CA 57.580 57.580 60.231 -2.651 RESID 18 (K): CB 32.465 32.465 32.037 0.428 RESID 19 (E): N 118.876 118.876 118.674 0.202 RESID 19 (E): HA 4.164 4.164 4.188 -0.024 RESID 19 (E): C 178.210 178.210 178.918 -0.708 RESID 19 (E): CA 57.816 57.816 58.144 -0.327 RESID 19 (E): CB 29.597 29.597 29.295 0.302 RESID 19 (E): H 8.187 8.187 7.440 0.747 RESID 20 (L): N 120.207 120.207 121.675 -1.468 RESID 20 (L): HA 4.100 4.100 4.025 0.075 RESID 20 (L): C 178.825 178.825 179.237 -0.412 RESID 20 (L): CA 57.555 57.555 58.257 -0.702 RESID 20 (L): H 7.957 7.957 8.334 -0.377 RESID 21 (V): N 122.396 122.396 118.150 4.246 RESID 21 (V): C 177.830 177.830 177.329 0.501 RESID 21 (V): H 8.807 8.807 8.248 0.559 RESID 22 (D): N 122.142 122.142 119.893 2.249 RESID 22 (D): HA 4.190 4.190 4.459 -0.269 RESID 22 (D): H 8.146 8.146 7.640 0.506 RESID 23 (A): C 177.615 177.615 178.447 -0.832 RESID 24 (G): N 108.124 108.124 106.462 1.662 RESID 24 (G): C 174.273 174.273 174.700 -0.427 RESID 24 (G): CA 45.228 45.228 45.096 0.132 RESID 24 (G): H 8.015 8.015 7.652 0.363 RESID 25 (I): N 118.141 118.141 122.422 -4.281 RESID 25 (I): HA 3.972 3.972 4.240 -0.268 RESID 25 (I): C 175.810 175.810 175.556 0.254 RESID 25 (I): CA 58.185 58.185 60.298 -2.113 RESID 25 (I): H 7.776 7.776 7.512 0.264 RESID 26 (A): N 127.540 127.540 130.852 -3.312 RESID 26 (A): HA 4.087 4.087 3.982 0.105 RESID 26 (A): C 177.683 177.683 179.107 -1.424 RESID 26 (A): CA 54.774 54.774 55.401 -0.627 RESID 26 (A): CB 18.824 18.824 18.660 0.164 RESID 26 (A): H 8.316 8.316 8.662 -0.346 RESID 27 (E): N 120.829 120.829 118.590 2.239 RESID 27 (E): HA 4.138 4.138 4.094 0.044 RESID 27 (E): C 176.322 176.322 178.669 -2.347 RESID 27 (E): CA 57.116 57.116 59.841 -2.725 RESID 27 (E): H 8.188 8.188 8.614 -0.426 RESID 28 (K): N 116.307 116.307 117.568 -1.261 RESID 28 (K): HA 3.908 3.908 4.213 -0.305 RESID 28 (K): C 177.464 177.464 178.919 -1.455 RESID 28 (K): H 8.018 8.018 7.732 0.286 RESID 29 (Y): N 117.013 117.013 120.258 -3.245 RESID 29 (Y): C 177.595 177.595 176.087 1.508 RESID 29 (Y): CA 59.629 59.629 61.321 -1.692 RESID 29 (Y): CB 38.144 38.144 38.218 -0.074 RESID 29 (Y): H 7.291 7.291 7.814 -0.523 RESID 30 (F): N 118.973 118.973 113.118 5.855 RESID 30 (F): HA 4.087 4.087 4.594 -0.507 RESID 30 (F): C 177.083 177.083 176.899 0.184 RESID 30 (F): CA 57.933 57.933 59.665 -1.732 RESID 30 (F): CB 45.052 45.052 40.338 4.714 RESID 30 (F): H 7.957 7.957 7.562 0.395 RESID 31 (K): N 118.711 118.711 120.365 -1.654 RESID 31 (K): HA 4.011 4.011 4.122 -0.111 RESID 31 (K): C 177.449 177.449 178.153 -0.704 RESID 31 (K): CA 58.843 58.843 59.184 -0.341 RESID 31 (K): H 7.863 7.863 8.260 -0.397 RESID 32 (L): N 117.926 117.926 120.574 -2.648 RESID 32 (L): HA 3.818 3.818 3.892 -0.074 RESID 32 (L): CA 57.112 57.112 57.667 -0.555 RESID 32 (L): H 7.297 7.297 7.585 -0.288 RESID 33 (I): N 118.783 118.783 118.101 0.682 RESID 33 (I): HA 3.985 3.985 3.938 0.047 RESID 33 (I): CA 61.814 61.814 63.041 -1.227 RESID 33 (I): H 7.709 7.709 7.612 0.097 RESID 35 (N): C 175.400 175.400 174.510 0.890 RESID 35 (N): CA 52.286 52.286 52.653 -0.367 RESID 35 (N): CB 38.905 38.905 38.774 0.131 RESID 36 (A): N 124.207 124.207 122.589 1.618 RESID 36 (A): HA 4.957 4.957 4.567 0.390 RESID 36 (A): CA 53.501 53.501 52.469 1.032 RESID 36 (A): H 7.292 7.292 7.330 -0.038 RESID 37 (K): C 176.761 176.761 176.035 0.726 RESID 37 (K): CA 56.292 56.292 56.631 -0.339 RESID 38 (T): N 106.253 106.253 110.226 -3.973 RESID 38 (T): HA 4.407 4.407 4.515 -0.108 RESID 38 (T): C 174.112 174.112 174.481 -0.369 RESID 38 (T): H 7.273 7.273 7.268 0.005 RESID 39 (V): N 122.396 122.396 121.780 0.616 RESID 39 (V): HA 3.972 3.972 3.699 0.273 RESID 39 (V): C 176.527 176.527 177.232 -0.705 RESID 39 (V): CA 67.551 67.551 64.626 2.925 RESID 39 (V): H 8.821 8.821 8.474 0.347 RESID 40 (E): N 117.771 117.771 119.458 -1.687 RESID 40 (E): HA 3.921 3.921 4.062 -0.141 RESID 40 (E): C 179.574 179.574 178.743 0.831 RESID 40 (E): CA 60.094 60.094 59.330 0.764 RESID 40 (E): H 8.596 8.596 8.693 -0.097 RESID 41 (G): N 108.656 108.656 108.611 0.045 RESID 41 (G): C 176.264 176.264 175.490 0.774 RESID 41 (G): CA 45.579 45.579 46.733 -1.154 RESID 41 (G): H 7.945 7.945 7.993 -0.048 RESID 42 (V): N 121.716 121.716 121.328 0.388 RESID 42 (V): C 177.273 177.273 177.682 -0.409 RESID 42 (V): CA 66.732 66.732 66.021 0.711 RESID 42 (V): H 7.809 7.809 7.812 -0.003 RESID 43 (W): N 118.909 118.909 120.865 -1.956 RESID 43 (W): HA 3.947 3.947 4.398 -0.451 RESID 43 (W): C 178.781 178.781 178.551 0.230 RESID 43 (W): CA 59.604 59.604 60.921 -1.317 RESID 43 (W): H 7.498 7.498 7.642 -0.144 RESID 44 (T): N 116.154 116.154 117.008 -0.854 RESID 44 (T): HA 3.985 3.985 3.873 0.112 RESID 44 (T): C 177.639 177.639 176.649 0.990 RESID 44 (T): CA 66.629 66.629 66.684 -0.055 RESID 44 (T): H 8.157 8.157 8.412 -0.255 RESID 45 (Y): N 121.630 121.630 120.406 1.224 RESID 45 (Y): HA 4.228 4.228 4.159 0.069 RESID 45 (Y): H 8.066 8.066 8.079 -0.013 RESID 46 (K): N 119.502 119.502 119.796 -0.294 RESID 46 (K): CA 59.619 59.619 59.217 0.402 RESID 46 (K): H 8.422 8.422 7.446 0.976 RESID 47 (D): N 117.441 117.441 117.472 -0.031 RESID 47 (D): HA 4.011 4.011 4.571 -0.560 RESID 47 (D): C 174.917 174.917 177.970 -3.053 RESID 47 (D): H 7.446 7.446 7.744 -0.298 RESID 48 (E): N 121.387 121.387 120.690 0.697 RESID 48 (E): HA 3.959 3.959 3.798 0.161 RESID 48 (E): CA 59.897 59.897 58.608 1.289 RESID 48 (E): H 7.718 7.718 7.560 0.158 RESID 50 (K): C 176.922 176.922 178.822 -1.900 RESID 51 (T): N 110.556 110.556 116.883 -6.327 RESID 51 (T): HA 4.164 4.164 4.064 0.100 RESID 51 (T): C 175.429 175.429 176.620 -1.191 RESID 51 (T): H 7.510 7.510 7.425 0.085 RESID 52 (F): N 121.424 121.424 120.429 0.995 RESID 52 (F): HA 3.742 3.742 4.677 -0.935 RESID 52 (F): C 177.914 177.914 178.591 -0.677 RESID 52 (F): H 7.574 7.574 7.998 -0.424 RESID 53 (T): N 114.075 114.075 115.175 -1.100 RESID 53 (T): C 177.639 177.639 176.355 1.284 RESID 53 (T): H 7.897 7.897 8.020 -0.122 RESID 54 (V): N 122.414 122.414 120.899 1.515 RESID 54 (V): HA 4.241 4.241 3.784 0.457 RESID 54 (V): C 179.601 179.601 177.425 2.176 RESID 54 (V): CA 62.668 62.668 65.260 -2.592 RESID 54 (V): CB 32.816 32.816 32.100 0.716 RESID 54 (V): H 8.069 8.069 7.688 0.381 RESID 55 (T): N 118.343 118.343 109.587 8.756 RESID 55 (T): HA 4.126 4.126 4.283 -0.157 RESID 55 (T): C 173.658 173.658 175.339 -1.681 RESID 55 (T): CA 61.819 61.819 62.110 -0.291 RESID 55 (T): CB 70.154 70.154 69.205 0.949 RESID 55 (T): H 8.189 8.189 7.983 0.206 N HA C CA CB H RESID 3 (Y): -0.464 -0.344 -0.419 0.510 -0.091 -0.207 RESID 4 (K): 3.211 -0.211 -0.172 0.818 -0.792 0.254 RESID 5 (L): -0.556 0.166 1.277 0.469 -0.054 -0.130 RESID 6 (I): -1.897 0.868 1.530 1.999 0.631 0.395 RESID 7 (L): -1.277 -0.253 0.870 1.771 -0.512 -0.169 RESID 8 (N): -0.577 -0.357 -2.723 -0.720 -0.889 -0.367 RESID 9 (L): -4.689 0.333 -0.894 0.594 ----- -0.600 RESID 10 (K): -0.267 0.182 ----- ----- ----- -0.414 RESID 11 (Q): -1.417 -0.155 0.956 -1.456 1.566 -0.269 RESID 12 (A): 0.412 -0.022 -0.024 0.417 ----- -0.410 RESID 13 (K): -2.626 0.050 -1.085 -0.316 ----- -0.225 RESID 14 (E): -2.458 0.034 0.862 -0.721 0.350 -0.195 RESID 15 (E): 0.246 0.017 -0.635 -1.796 0.795 -0.052 RESID 16 (A): -0.171 0.031 ----- 0.203 ----- 0.232 RESID 18 (K): ----- ----- -0.747 -2.651 0.428 ----- RESID 19 (E): 0.202 -0.024 -0.708 -0.327 0.302 0.747 RESID 20 (L): -1.468 0.075 -0.412 -0.702 ----- -0.377 RESID 21 (V): 4.246 ----- 0.501 ----- ----- 0.559 RESID 22 (D): 2.249 -0.269 ----- ----- ----- 0.506 RESID 23 (A): ----- ----- -0.832 ----- ----- ----- RESID 24 (G): 1.662 ----- -0.427 0.132 ----- 0.363 RESID 25 (I): -4.281 -0.268 0.254 -2.113 ----- 0.264 RESID 26 (A): -3.312 0.105 -1.424 -0.627 0.164 -0.346 RESID 27 (E): 2.239 0.044 -2.347 -2.725 ----- -0.426 RESID 28 (K): -1.261 -0.305 -1.455 ----- ----- 0.286 RESID 29 (Y): -3.245 ----- 1.508 -1.692 -0.074 -0.523 RESID 30 (F): 5.855 -0.507 0.184 -1.732 4.714 0.395 RESID 31 (K): -1.654 -0.111 -0.704 -0.341 ----- -0.397 RESID 32 (L): -2.648 -0.074 ----- -0.555 ----- -0.288 RESID 33 (I): 0.682 0.047 ----- -1.227 ----- 0.097 RESID 35 (N): ----- ----- 0.890 -0.367 0.131 ----- RESID 36 (A): 1.618 0.390 ----- 1.032 ----- -0.038 RESID 37 (K): ----- ----- 0.726 -0.339 ----- ----- RESID 38 (T): -3.973 -0.108 -0.369 ----- ----- 0.005 RESID 39 (V): 0.616 0.273 -0.705 2.925 ----- 0.347 RESID 40 (E): -1.687 -0.141 0.831 0.764 ----- -0.097 RESID 41 (G): 0.045 ----- 0.774 -1.154 ----- -0.048 RESID 42 (V): 0.388 ----- -0.409 0.711 ----- -0.003 RESID 43 (W): -1.956 -0.451 0.230 -1.317 ----- -0.144 RESID 44 (T): -0.854 0.112 0.990 -0.055 ----- -0.255 RESID 45 (Y): 1.224 0.069 ----- ----- ----- -0.013 RESID 46 (K): -0.294 ----- ----- 0.402 ----- 0.976 RESID 47 (D): -0.031 -0.560 -3.053 ----- ----- -0.298 RESID 48 (E): 0.697 0.161 ----- 1.289 ----- 0.158 RESID 50 (K): ----- ----- -1.900 ----- ----- ----- RESID 51 (T): -6.327 0.100 -1.191 ----- ----- 0.085 RESID 52 (F): 0.995 -0.935 -0.677 ----- ----- -0.424 RESID 53 (T): -1.100 ----- 1.284 ----- ----- -0.122 RESID 54 (V): 1.515 0.457 2.176 -2.592 0.716 0.381 RESID 55 (T): 8.756 -0.157 -1.681 -0.291 0.949 0.206 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 46 Average Difference: 0.125 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 39 Average Difference: 0.046 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 42 Average Difference: 0.157 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 38 Average Difference: 0.310 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 17 Average Difference: -0.490 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 46 Average Difference: 0.019 +/- 0.354 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 118.313 10.093 RESID 2 (T): HA 4.338 4.338 4.027 0.311 RESID 2 (T): C 176.278 176.278 175.658 0.620 RESID 2 (T): H 7.964 7.964 8.449 -0.485 RESID 3 (Y): N 124.128 124.128 118.405 5.723 RESID 3 (Y): HA 4.202 4.202 4.245 -0.043 RESID 3 (Y): C 175.400 175.400 177.393 -1.993 RESID 3 (Y): CA 58.072 58.072 59.771 -1.699 RESID 3 (Y): CB 38.846 38.846 37.050 1.796 RESID 3 (Y): H 8.369 8.369 8.270 0.099 RESID 4 (K): N 123.685 123.685 117.873 5.812 RESID 4 (K): HA 4.113 4.113 3.938 0.175 RESID 4 (K): C 175.956 175.956 177.100 -1.144 RESID 4 (K): CA 56.135 56.135 57.914 -1.779 RESID 4 (K): CB 32.758 32.758 32.090 0.668 RESID 4 (K): H 8.012 8.012 6.938 1.074 RESID 5 (L): N 122.275 122.275 117.492 4.783 RESID 5 (L): HA 4.176 4.176 4.190 -0.014 RESID 5 (L): C 176.937 176.937 176.716 0.221 RESID 5 (L): CA 55.520 55.520 54.340 1.180 RESID 5 (L): CB 42.008 42.008 42.421 -0.413 RESID 5 (L): H 7.929 7.929 7.456 0.473 RESID 6 (I): N 123.581 123.581 119.881 3.700 RESID 6 (I): HA 4.215 4.215 4.150 0.065 RESID 6 (I): C 176.732 176.732 176.827 -0.095 RESID 6 (I): CA 60.992 60.992 59.975 1.017 RESID 6 (I): CB 38.612 38.612 37.265 1.347 RESID 6 (I): H 8.116 8.116 7.295 0.821 RESID 7 (L): N 125.222 125.222 129.496 -4.274 RESID 7 (L): HA 4.112 4.112 4.119 -0.007 RESID 7 (L): C 177.405 177.405 177.487 -0.082 RESID 7 (L): CA 55.541 55.541 57.347 -1.806 RESID 7 (L): CB 42.593 42.593 41.720 0.873 RESID 7 (L): H 8.034 8.034 8.805 -0.771 RESID 8 (N): N 118.212 118.212 116.461 1.751 RESID 8 (N): HA 4.202 4.202 4.858 -0.656 RESID 8 (N): C 174.463 174.463 176.576 -2.113 RESID 8 (N): CA 53.073 53.073 53.452 -0.379 RESID 8 (N): CB 38.788 38.788 37.571 1.217 RESID 8 (N): H 8.127 8.127 8.404 -0.277 RESID 9 (L): N 122.727 122.727 123.545 -0.818 RESID 9 (L): HA 4.227 4.227 3.933 0.294 RESID 9 (L): C 177.595 177.595 177.713 -0.118 RESID 9 (L): CA 58.609 58.609 59.166 -0.557 RESID 9 (L): H 8.204 8.204 7.703 0.501 RESID 10 (K): N 118.199 118.199 117.165 1.034 RESID 10 (K): HA 4.011 4.011 3.962 0.049 RESID 10 (K): H 7.952 7.952 8.164 -0.212 RESID 11 (Q): N 117.600 117.600 119.882 -2.282 RESID 11 (Q): HA 3.984 3.984 4.054 -0.070 RESID 11 (Q): C 179.161 179.161 177.994 1.167 RESID 11 (Q): CA 56.936 56.936 58.757 -1.821 RESID 11 (Q): CB 29.889 29.889 28.172 1.717 RESID 11 (Q): H 7.586 7.586 8.394 -0.808 RESID 12 (A): N 122.858 122.858 121.469 1.389 RESID 12 (A): HA 4.011 4.011 4.348 -0.337 RESID 12 (A): C 179.161 179.161 179.413 -0.252 RESID 12 (A): CA 56.000 56.000 54.874 1.126 RESID 12 (A): H 8.285 8.285 8.210 0.075 RESID 13 (K): N 116.783 116.783 119.322 -2.539 RESID 13 (K): HA 3.997 3.997 3.881 0.116 RESID 13 (K): C 177.669 177.669 178.735 -1.066 RESID 13 (K): CA 59.502 59.502 59.976 -0.474 RESID 13 (K): H 8.086 8.086 7.772 0.314 RESID 14 (E): N 116.603 116.603 118.413 -1.810 RESID 14 (E): HA 4.023 4.023 4.082 -0.059 RESID 14 (E): C 180.113 180.113 179.321 0.792 RESID 14 (E): CA 58.755 58.755 59.367 -0.612 RESID 14 (E): CB 29.831 29.831 29.658 0.173 RESID 14 (E): H 7.533 7.533 8.271 -0.738 RESID 15 (E): N 119.346 119.346 120.140 -0.794 RESID 15 (E): HA 4.036 4.036 4.113 -0.077 RESID 15 (E): C 178.283 178.283 178.925 -0.642 RESID 15 (E): CA 57.054 57.054 59.111 -2.058 RESID 15 (E): CB 29.948 29.948 29.502 0.446 RESID 15 (E): H 8.284 8.284 8.122 0.162 RESID 16 (A): N 122.070 122.070 122.793 -0.723 RESID 16 (A): HA 4.023 4.023 4.196 -0.173 RESID 16 (A): CA 55.228 55.228 55.384 -0.156 RESID 16 (A): H 8.338 8.338 8.186 0.152 RESID 18 (K): C 178.327 178.327 178.570 -0.243 RESID 18 (K): CA 57.580 57.580 60.170 -2.590 RESID 18 (K): CB 32.465 32.465 32.367 0.098 RESID 19 (E): N 118.876 118.876 118.972 -0.096 RESID 19 (E): HA 4.164 4.164 4.164 -0.000 RESID 19 (E): C 178.210 178.210 179.315 -1.105 RESID 19 (E): CA 57.816 57.816 59.042 -1.226 RESID 19 (E): CB 29.597 29.597 29.709 -0.112 RESID 19 (E): H 8.187 8.187 7.952 0.235 RESID 20 (L): N 120.207 120.207 120.767 -0.560 RESID 20 (L): HA 4.100 4.100 4.085 0.015 RESID 20 (L): C 178.825 178.825 178.756 0.069 RESID 20 (L): CA 57.555 57.555 58.185 -0.630 RESID 20 (L): H 7.957 7.957 8.070 -0.113 RESID 21 (V): N 122.396 122.396 119.768 2.628 RESID 21 (V): C 177.830 177.830 178.212 -0.382 RESID 21 (V): H 8.807 8.807 7.917 0.890 RESID 22 (D): N 122.142 122.142 120.326 1.816 RESID 22 (D): HA 4.190 4.190 4.409 -0.219 RESID 22 (D): H 8.146 8.146 7.853 0.293 RESID 23 (A): C 177.615 177.615 177.792 -0.177 RESID 24 (G): N 108.124 108.124 106.215 1.909 RESID 24 (G): C 174.273 174.273 174.654 -0.381 RESID 24 (G): CA 45.228 45.228 45.065 0.164 RESID 24 (G): H 8.015 8.015 7.766 0.249 RESID 25 (I): N 118.141 118.141 121.876 -3.735 RESID 25 (I): HA 3.972 3.972 4.305 -0.333 RESID 25 (I): C 175.810 175.810 175.389 0.421 RESID 25 (I): CA 58.185 58.185 58.528 -0.343 RESID 25 (I): H 7.776 7.776 8.358 -0.582 RESID 26 (A): N 127.540 127.540 130.317 -2.777 RESID 26 (A): HA 4.087 4.087 3.967 0.120 RESID 26 (A): C 177.683 177.683 179.318 -1.635 RESID 26 (A): CA 54.774 54.774 55.628 -0.854 RESID 26 (A): CB 18.824 18.824 18.688 0.136 RESID 26 (A): H 8.316 8.316 7.937 0.379 RESID 27 (E): N 120.829 120.829 118.371 2.458 RESID 27 (E): HA 4.138 4.138 4.097 0.041 RESID 27 (E): C 176.322 176.322 178.371 -2.049 RESID 27 (E): CA 57.116 57.116 60.140 -3.024 RESID 27 (E): H 8.188 8.188 8.735 -0.547 RESID 28 (K): N 116.307 116.307 117.028 -0.721 RESID 28 (K): HA 3.908 3.908 4.115 -0.207 RESID 28 (K): C 177.464 177.464 178.552 -1.088 RESID 28 (K): H 8.018 8.018 8.118 -0.100 RESID 29 (Y): N 117.013 117.013 121.495 -4.482 RESID 29 (Y): C 177.595 177.595 176.787 0.808 RESID 29 (Y): CA 59.629 59.629 61.536 -1.907 RESID 29 (Y): CB 38.144 38.144 38.129 0.015 RESID 29 (Y): H 7.291 7.291 7.863 -0.572 RESID 30 (F): N 118.973 118.973 115.469 3.504 RESID 30 (F): HA 4.087 4.087 4.283 -0.196 RESID 30 (F): C 177.083 177.083 177.089 -0.006 RESID 30 (F): CA 57.933 57.933 60.880 -2.947 RESID 30 (F): CB 45.052 45.052 39.648 5.404 RESID 30 (F): H 7.957 7.957 8.183 -0.226 RESID 31 (K): N 118.711 118.711 117.739 0.972 RESID 31 (K): HA 4.011 4.011 4.200 -0.189 RESID 31 (K): C 177.449 177.449 177.773 -0.324 RESID 31 (K): CA 58.843 58.843 58.692 0.151 RESID 31 (K): H 7.863 7.863 8.108 -0.245 RESID 32 (L): N 117.926 117.926 121.258 -3.332 RESID 32 (L): HA 3.818 3.818 3.930 -0.112 RESID 32 (L): CA 57.112 57.112 57.793 -0.681 RESID 32 (L): H 7.297 7.297 7.552 -0.255 RESID 33 (I): N 118.783 118.783 117.361 1.422 RESID 33 (I): HA 3.985 3.985 3.813 0.172 RESID 33 (I): CA 61.814 61.814 62.693 -0.879 RESID 33 (I): H 7.709 7.709 7.736 -0.027 RESID 35 (N): C 175.400 175.400 174.740 0.660 RESID 35 (N): CA 52.286 52.286 52.368 -0.082 RESID 35 (N): CB 38.905 38.905 38.891 0.014 RESID 36 (A): N 124.207 124.207 122.378 1.829 RESID 36 (A): HA 4.957 4.957 4.322 0.635 RESID 36 (A): CA 53.501 53.501 52.931 0.570 RESID 36 (A): H 7.292 7.292 7.290 0.002 RESID 37 (K): C 176.761 176.761 175.713 1.048 RESID 37 (K): CA 56.292 56.292 56.814 -0.522 RESID 38 (T): N 106.253 106.253 109.007 -2.754 RESID 38 (T): HA 4.407 4.407 3.606 0.801 RESID 38 (T): C 174.112 174.112 174.119 -0.007 RESID 38 (T): H 7.273 7.273 7.329 -0.056 RESID 39 (V): N 122.396 122.396 121.379 1.017 RESID 39 (V): HA 3.972 3.972 3.382 0.590 RESID 39 (V): C 176.527 176.527 176.325 0.202 RESID 39 (V): CA 67.551 67.551 64.578 2.973 RESID 39 (V): H 8.821 8.821 8.374 0.447 RESID 40 (E): N 117.771 117.771 118.909 -1.138 RESID 40 (E): HA 3.921 3.921 4.144 -0.223 RESID 40 (E): C 179.574 179.574 178.740 0.834 RESID 40 (E): CA 60.094 60.094 59.596 0.498 RESID 40 (E): H 8.596 8.596 8.551 0.045 RESID 41 (G): N 108.656 108.656 108.437 0.219 RESID 41 (G): C 176.264 176.264 175.393 0.871 RESID 41 (G): CA 45.579 45.579 46.743 -1.165 RESID 41 (G): H 7.945 7.945 7.994 -0.049 RESID 42 (V): N 121.716 121.716 121.484 0.232 RESID 42 (V): C 177.273 177.273 177.639 -0.366 RESID 42 (V): CA 66.732 66.732 66.118 0.614 RESID 42 (V): H 7.809 7.809 7.292 0.517 RESID 43 (W): N 118.909 118.909 119.642 -0.733 RESID 43 (W): HA 3.947 3.947 4.458 -0.511 RESID 43 (W): C 178.781 178.781 178.895 -0.114 RESID 43 (W): CA 59.604 59.604 59.510 0.094 RESID 43 (W): H 7.498 7.498 8.090 -0.592 RESID 44 (T): N 116.154 116.154 116.037 0.117 RESID 44 (T): HA 3.985 3.985 4.122 -0.137 RESID 44 (T): C 177.639 177.639 176.677 0.962 RESID 44 (T): CA 66.629 66.629 66.534 0.095 RESID 44 (T): H 8.157 8.157 7.948 0.209 RESID 45 (Y): N 121.630 121.630 119.942 1.688 RESID 45 (Y): HA 4.228 4.228 4.185 0.043 RESID 45 (Y): H 8.066 8.066 8.143 -0.077 RESID 46 (K): N 119.502 119.502 118.429 1.073 RESID 46 (K): CA 59.619 59.619 58.496 1.123 RESID 46 (K): H 8.422 8.422 7.998 0.424 RESID 47 (D): N 117.441 117.441 118.872 -1.431 RESID 47 (D): HA 4.011 4.011 4.651 -0.640 RESID 47 (D): C 174.917 174.917 178.049 -3.132 RESID 47 (D): H 7.446 7.446 7.937 -0.491 RESID 48 (E): N 121.387 121.387 120.797 0.590 RESID 48 (E): HA 3.959 3.959 3.922 0.037 RESID 48 (E): CA 59.897 59.897 58.020 1.877 RESID 48 (E): H 7.718 7.718 8.017 -0.299 RESID 50 (K): C 176.922 176.922 177.384 -0.462 RESID 51 (T): N 110.556 110.556 110.209 0.347 RESID 51 (T): HA 4.164 4.164 4.484 -0.320 RESID 51 (T): C 175.429 175.429 175.747 -0.318 RESID 51 (T): H 7.510 7.510 7.707 -0.197 RESID 52 (F): N 121.424 121.424 123.038 -1.614 RESID 52 (F): HA 3.742 3.742 4.791 -1.049 RESID 52 (F): C 177.914 177.914 178.020 -0.106 RESID 52 (F): H 7.574 7.574 7.647 -0.073 RESID 53 (T): N 114.075 114.075 110.735 3.340 RESID 53 (T): C 177.639 177.639 175.938 1.701 RESID 53 (T): H 7.897 7.897 7.757 0.140 RESID 54 (V): N 122.414 122.414 121.307 1.107 RESID 54 (V): HA 4.241 4.241 3.974 0.267 RESID 54 (V): C 179.601 179.601 177.403 2.198 RESID 54 (V): CA 62.668 62.668 65.122 -2.454 RESID 54 (V): CB 32.816 32.816 31.983 0.833 RESID 54 (V): H 8.069 8.069 7.686 0.383 RESID 55 (T): N 118.343 118.343 110.475 7.868 RESID 55 (T): HA 4.126 4.126 4.248 -0.122 RESID 55 (T): C 173.658 173.658 175.439 -1.781 RESID 55 (T): CA 61.819 61.819 62.416 -0.597 RESID 55 (T): CB 70.154 70.154 69.148 1.006 RESID 55 (T): H 8.189 8.189 7.803 0.386 N HA C CA CB H RESID 3 (Y): 5.723 -0.043 -1.993 -1.699 1.796 0.099 RESID 4 (K): 5.812 0.175 -1.144 -1.779 0.668 1.074 RESID 5 (L): 4.783 -0.014 0.221 1.180 -0.413 0.473 RESID 6 (I): 3.700 0.065 -0.095 1.017 1.347 0.821 RESID 7 (L): -4.274 -0.007 -0.082 -1.806 0.873 -0.771 RESID 8 (N): 1.751 -0.656 -2.113 -0.379 1.217 -0.277 RESID 9 (L): -0.818 0.294 -0.118 -0.557 ----- 0.501 RESID 10 (K): 1.034 0.049 ----- ----- ----- -0.212 RESID 11 (Q): -2.282 -0.070 1.167 -1.821 1.717 -0.808 RESID 12 (A): 1.389 -0.337 -0.252 1.126 ----- 0.075 RESID 13 (K): -2.539 0.116 -1.066 -0.474 ----- 0.314 RESID 14 (E): -1.810 -0.059 0.792 -0.612 0.173 -0.738 RESID 15 (E): -0.794 -0.077 -0.642 -2.058 0.446 0.162 RESID 16 (A): -0.723 -0.173 ----- -0.156 ----- 0.152 RESID 18 (K): ----- ----- -0.243 -2.590 0.098 ----- RESID 19 (E): -0.096 -0.000 -1.105 -1.226 -0.112 0.235 RESID 20 (L): -0.560 0.015 0.069 -0.630 ----- -0.113 RESID 21 (V): 2.628 ----- -0.382 ----- ----- 0.890 RESID 22 (D): 1.816 -0.219 ----- ----- ----- 0.293 RESID 23 (A): ----- ----- -0.177 ----- ----- ----- RESID 24 (G): 1.909 ----- -0.381 0.164 ----- 0.249 RESID 25 (I): -3.735 -0.333 0.421 -0.343 ----- -0.582 RESID 26 (A): -2.777 0.120 -1.635 -0.854 0.136 0.379 RESID 27 (E): 2.458 0.041 -2.049 -3.024 ----- -0.547 RESID 28 (K): -0.721 -0.207 -1.088 ----- ----- -0.100 RESID 29 (Y): -4.482 ----- 0.808 -1.907 0.015 -0.572 RESID 30 (F): 3.504 -0.196 -0.006 -2.947 5.404 -0.226 RESID 31 (K): 0.972 -0.189 -0.324 0.151 ----- -0.245 RESID 32 (L): -3.332 -0.112 ----- -0.681 ----- -0.255 RESID 33 (I): 1.422 0.172 ----- -0.879 ----- -0.027 RESID 35 (N): ----- ----- 0.660 -0.082 0.014 ----- RESID 36 (A): 1.829 0.635 ----- 0.570 ----- 0.002 RESID 37 (K): ----- ----- 1.048 -0.522 ----- ----- RESID 38 (T): -2.754 0.801 -0.007 ----- ----- -0.056 RESID 39 (V): 1.017 0.590 0.202 2.973 ----- 0.447 RESID 40 (E): -1.138 -0.223 0.834 0.498 ----- 0.045 RESID 41 (G): 0.219 ----- 0.871 -1.165 ----- -0.049 RESID 42 (V): 0.232 ----- -0.366 0.614 ----- 0.517 RESID 43 (W): -0.733 -0.511 -0.114 0.094 ----- -0.592 RESID 44 (T): 0.117 -0.137 0.962 0.095 ----- 0.209 RESID 45 (Y): 1.688 0.043 ----- ----- ----- -0.077 RESID 46 (K): 1.073 ----- ----- 1.123 ----- 0.424 RESID 47 (D): -1.431 -0.640 -3.132 ----- ----- -0.491 RESID 48 (E): 0.590 0.037 ----- 1.877 ----- -0.299 RESID 50 (K): ----- ----- -0.462 ----- ----- ----- RESID 51 (T): 0.347 -0.320 -0.318 ----- ----- -0.197 RESID 52 (F): -1.614 -1.049 -0.106 ----- ----- -0.073 RESID 53 (T): 3.340 ----- 1.701 ----- ----- 0.140 RESID 54 (V): 1.107 0.267 2.198 -2.454 0.833 0.383 RESID 55 (T): 7.868 -0.122 -1.781 -0.597 1.006 0.386 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 46 Average Difference: -0.691 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 39 Average Difference: 0.050 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 42 Average Difference: 0.205 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 38 Average Difference: 0.520 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.572 ppm Count: 17 Average Difference: -0.895 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 46 Average Difference: -0.010 +/- 0.439 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 128.406 128.406 112.315 16.091 RESID 2 (T): HA 4.338 4.338 4.259 0.079 RESID 2 (T): C 176.278 176.278 175.113 1.165 RESID 2 (T): H 7.964 7.964 8.040 -0.076 RESID 3 (Y): N 124.128 124.128 120.551 3.577 RESID 3 (Y): HA 4.202 4.202 4.344 -0.142 RESID 3 (Y): C 175.400 175.400 176.206 -0.806 RESID 3 (Y): CA 58.072 58.072 59.343 -1.271 RESID 3 (Y): CB 38.846 38.846 38.338 0.508 RESID 3 (Y): H 8.369 8.369 7.792 0.577 RESID 4 (K): N 123.685 123.685 121.062 2.623 RESID 4 (K): HA 4.113 4.113 4.522 -0.409 RESID 4 (K): C 175.956 175.956 175.217 0.739 RESID 4 (K): CA 56.135 56.135 55.267 0.868 RESID 4 (K): CB 32.758 32.758 31.781 0.977 RESID 4 (K): H 8.012 8.012 7.893 0.119 RESID 5 (L): N 122.275 122.275 123.910 -1.635 RESID 5 (L): HA 4.176 4.176 4.184 -0.008 RESID 5 (L): C 176.937 176.937 176.893 0.044 RESID 5 (L): CA 55.520 55.520 53.970 1.550 RESID 5 (L): CB 42.008 42.008 42.130 -0.122 RESID 5 (L): H 7.929 7.929 8.075 -0.146 RESID 6 (I): N 123.581 123.581 121.678 1.903 RESID 6 (I): HA 4.215 4.215 4.288 -0.073 RESID 6 (I): C 176.732 176.732 176.974 -0.242 RESID 6 (I): CA 60.992 60.992 60.800 0.193 RESID 6 (I): CB 38.612 38.612 39.217 -0.605 RESID 6 (I): H 8.116 8.116 8.320 -0.204 RESID 7 (L): N 125.222 125.222 127.050 -1.828 RESID 7 (L): HA 4.112 4.112 4.443 -0.331 RESID 7 (L): C 177.405 177.405 176.904 0.501 RESID 7 (L): CA 55.541 55.541 56.440 -0.899 RESID 7 (L): CB 42.593 42.593 42.192 0.401 RESID 7 (L): H 8.034 8.034 8.795 -0.761 RESID 8 (N): N 118.212 118.212 117.399 0.813 RESID 8 (N): HA 4.202 4.202 4.643 -0.441 RESID 8 (N): C 174.463 174.463 176.425 -1.962 RESID 8 (N): CA 53.073 53.073 53.209 -0.136 RESID 8 (N): CB 38.788 38.788 39.395 -0.607 RESID 8 (N): H 8.127 8.127 7.684 0.443 RESID 9 (L): N 122.727 122.727 128.807 -6.080 RESID 9 (L): HA 4.227 4.227 3.970 0.257 RESID 9 (L): C 177.595 177.595 177.975 -0.380 RESID 9 (L): CA 58.609 58.609 58.166 0.443 RESID 9 (L): H 8.204 8.204 8.913 -0.709 RESID 10 (K): N 118.199 118.199 118.741 -0.542 RESID 10 (K): HA 4.011 4.011 3.870 0.141 RESID 10 (K): H 7.952 7.952 7.934 0.018 RESID 11 (Q): N 117.600 117.600 118.176 -0.576 RESID 11 (Q): HA 3.984 3.984 4.278 -0.294 RESID 11 (Q): C 179.161 179.161 178.659 0.502 RESID 11 (Q): CA 56.936 56.936 58.755 -1.819 RESID 11 (Q): CB 29.889 29.889 28.847 1.042 RESID 11 (Q): H 7.586 7.586 8.601 -1.015 RESID 12 (A): N 122.858 122.858 123.444 -0.586 RESID 12 (A): HA 4.011 4.011 4.036 -0.025 RESID 12 (A): C 179.161 179.161 179.360 -0.199 RESID 12 (A): CA 56.000 56.000 55.456 0.544 RESID 12 (A): H 8.285 8.285 8.615 -0.330 RESID 13 (K): N 116.783 116.783 119.059 -2.276 RESID 13 (K): HA 3.997 3.997 3.994 0.003 RESID 13 (K): C 177.669 177.669 179.159 -1.490 RESID 13 (K): CA 59.502 59.502 60.044 -0.542 RESID 13 (K): H 8.086 8.086 8.375 -0.289 RESID 14 (E): N 116.603 116.603 119.530 -2.927 RESID 14 (E): HA 4.023 4.023 4.064 -0.041 RESID 14 (E): C 180.113 180.113 179.494 0.619 RESID 14 (E): CA 58.755 58.755 59.563 -0.808 RESID 14 (E): CB 29.831 29.831 29.595 0.236 RESID 14 (E): H 7.533 7.533 8.058 -0.525 RESID 15 (E): N 119.346 119.346 118.713 0.633 RESID 15 (E): HA 4.036 4.036 4.193 -0.157 RESID 15 (E): C 178.283 178.283 178.890 -0.607 RESID 15 (E): CA 57.054 57.054 58.540 -1.486 RESID 15 (E): CB 29.948 29.948 29.219 0.729 RESID 15 (E): H 8.284 8.284 8.038 0.246 RESID 16 (A): N 122.070 122.070 122.146 -0.076 RESID 16 (A): HA 4.023 4.023 4.137 -0.114 RESID 16 (A): CA 55.228 55.228 55.324 -0.096 RESID 16 (A): H 8.338 8.338 8.158 0.180 RESID 18 (K): C 178.327 178.327 178.394 -0.067 RESID 18 (K): CA 57.580 57.580 60.040 -2.460 RESID 18 (K): CB 32.465 32.465 32.111 0.354 RESID 19 (E): N 118.876 118.876 118.209 0.667 RESID 19 (E): HA 4.164 4.164 4.156 0.008 RESID 19 (E): C 178.210 178.210 179.123 -0.913 RESID 19 (E): CA 57.816 57.816 59.291 -1.475 RESID 19 (E): CB 29.597 29.597 29.361 0.236 RESID 19 (E): H 8.187 8.187 7.733 0.454 RESID 20 (L): N 120.207 120.207 120.222 -0.015 RESID 20 (L): HA 4.100 4.100 4.156 -0.056 RESID 20 (L): C 178.825 178.825 179.070 -0.245 RESID 20 (L): CA 57.555 57.555 57.743 -0.188 RESID 20 (L): H 7.957 7.957 7.427 0.530 RESID 21 (V): N 122.396 122.396 120.556 1.840 RESID 21 (V): C 177.830 177.830 178.223 -0.393 RESID 21 (V): H 8.807 8.807 8.007 0.800 RESID 22 (D): N 122.142 122.142 120.103 2.039 RESID 22 (D): HA 4.190 4.190 4.448 -0.258 RESID 22 (D): H 8.146 8.146 7.911 0.235 RESID 23 (A): C 177.615 177.615 178.435 -0.820 RESID 24 (G): N 108.124 108.124 106.159 1.965 RESID 24 (G): C 174.273 174.273 174.354 -0.081 RESID 24 (G): CA 45.228 45.228 44.991 0.237 RESID 24 (G): H 8.015 8.015 7.891 0.124 RESID 25 (I): N 118.141 118.141 121.938 -3.797 RESID 25 (I): HA 3.972 3.972 4.257 -0.285 RESID 25 (I): C 175.810 175.810 175.215 0.595 RESID 25 (I): CA 58.185 58.185 60.630 -2.445 RESID 25 (I): H 7.776 7.776 8.172 -0.396 RESID 26 (A): N 127.540 127.540 130.629 -3.089 RESID 26 (A): HA 4.087 4.087 4.741 -0.654 RESID 26 (A): C 177.683 177.683 178.513 -0.830 RESID 26 (A): CA 54.774 54.774 54.227 0.547 RESID 26 (A): CB 18.824 18.824 19.080 -0.256 RESID 26 (A): H 8.316 8.316 8.873 -0.557 RESID 27 (E): N 120.829 120.829 118.756 2.073 RESID 27 (E): HA 4.138 4.138 4.164 -0.026 RESID 27 (E): C 176.322 176.322 178.414 -2.092 RESID 27 (E): CA 57.116 57.116 59.332 -2.216 RESID 27 (E): H 8.188 8.188 8.557 -0.369 RESID 28 (K): N 116.307 116.307 117.078 -0.771 RESID 28 (K): HA 3.908 3.908 4.185 -0.277 RESID 28 (K): C 177.464 177.464 178.764 -1.300 RESID 28 (K): H 8.018 8.018 8.546 -0.528 RESID 29 (Y): N 117.013 117.013 115.781 1.232 RESID 29 (Y): C 177.595 177.595 176.520 1.075 RESID 29 (Y): CA 59.629 59.629 59.809 -0.180 RESID 29 (Y): CB 38.144 38.144 37.949 0.195 RESID 29 (Y): H 7.291 7.291 8.184 -0.893 RESID 30 (F): N 118.973 118.973 119.124 -0.151 RESID 30 (F): HA 4.087 4.087 4.370 -0.283 RESID 30 (F): C 177.083 177.083 176.268 0.815 RESID 30 (F): CA 57.933 57.933 59.031 -1.098 RESID 30 (F): CB 45.052 45.052 40.158 4.894 RESID 30 (F): H 7.957 7.957 7.202 0.755 RESID 31 (K): N 118.711 118.711 118.658 0.053 RESID 31 (K): HA 4.011 4.011 3.937 0.074 RESID 31 (K): C 177.449 177.449 178.106 -0.657 RESID 31 (K): CA 58.843 58.843 58.537 0.306 RESID 31 (K): H 7.863 7.863 8.070 -0.207 RESID 32 (L): N 117.926 117.926 121.313 -3.387 RESID 32 (L): HA 3.818 3.818 3.910 -0.092 RESID 32 (L): CA 57.112 57.112 57.874 -0.762 RESID 32 (L): H 7.297 7.297 7.284 0.013 RESID 33 (I): N 118.783 118.783 119.132 -0.349 RESID 33 (I): HA 3.985 3.985 3.894 0.091 RESID 33 (I): CA 61.814 61.814 63.361 -1.547 RESID 33 (I): H 7.709 7.709 8.212 -0.503 RESID 35 (N): C 175.400 175.400 175.110 0.290 RESID 35 (N): CA 52.286 52.286 53.674 -1.388 RESID 35 (N): CB 38.905 38.905 38.483 0.422 RESID 36 (A): N 124.207 124.207 122.442 1.765 RESID 36 (A): HA 4.957 4.957 4.159 0.798 RESID 36 (A): CA 53.501 53.501 52.951 0.550 RESID 36 (A): H 7.292 7.292 7.275 0.017 RESID 37 (K): C 176.761 176.761 175.879 0.882 RESID 37 (K): CA 56.292 56.292 56.379 -0.087 RESID 38 (T): N 106.253 106.253 109.897 -3.644 RESID 38 (T): HA 4.407 4.407 4.343 0.064 RESID 38 (T): C 174.112 174.112 174.078 0.034 RESID 38 (T): H 7.273 7.273 7.299 -0.026 RESID 39 (V): N 122.396 122.396 121.213 1.183 RESID 39 (V): HA 3.972 3.972 3.381 0.591 RESID 39 (V): C 176.527 176.527 176.349 0.178 RESID 39 (V): CA 67.551 67.551 64.791 2.760 RESID 39 (V): H 8.821 8.821 8.535 0.286 RESID 40 (E): N 117.771 117.771 118.667 -0.896 RESID 40 (E): HA 3.921 3.921 3.750 0.171 RESID 40 (E): C 179.574 179.574 178.628 0.946 RESID 40 (E): CA 60.094 60.094 59.315 0.779 RESID 40 (E): H 8.596 8.596 8.411 0.185 RESID 41 (G): N 108.656 108.656 108.322 0.334 RESID 41 (G): C 176.264 176.264 175.473 0.791 RESID 41 (G): CA 45.579 45.579 46.707 -1.128 RESID 41 (G): H 7.945 7.945 7.867 0.078 RESID 42 (V): N 121.716 121.716 121.490 0.226 RESID 42 (V): C 177.273 177.273 177.624 -0.351 RESID 42 (V): CA 66.732 66.732 66.026 0.706 RESID 42 (V): H 7.809 7.809 7.511 0.298 RESID 43 (W): N 118.909 118.909 119.833 -0.924 RESID 43 (W): HA 3.947 3.947 4.412 -0.465 RESID 43 (W): C 178.781 178.781 178.926 -0.145 RESID 43 (W): CA 59.604 59.604 59.545 0.059 RESID 43 (W): H 7.498 7.498 7.911 -0.413 RESID 44 (T): N 116.154 116.154 116.738 -0.584 RESID 44 (T): HA 3.985 3.985 4.112 -0.128 RESID 44 (T): C 177.639 177.639 176.952 0.687 RESID 44 (T): CA 66.629 66.629 66.918 -0.290 RESID 44 (T): H 8.157 8.157 8.228 -0.071 RESID 45 (Y): N 121.630 121.630 120.823 0.807 RESID 45 (Y): HA 4.228 4.228 4.290 -0.062 RESID 45 (Y): H 8.066 8.066 8.207 -0.141 RESID 46 (K): N 119.502 119.502 120.717 -1.215 RESID 46 (K): CA 59.619 59.619 59.787 -0.168 RESID 46 (K): H 8.422 8.422 8.368 0.054 RESID 47 (D): N 117.441 117.441 119.259 -1.818 RESID 47 (D): HA 4.011 4.011 4.301 -0.290 RESID 47 (D): C 174.917 174.917 178.653 -3.736 RESID 47 (D): H 7.446 7.446 7.978 -0.532 RESID 48 (E): N 121.387 121.387 119.513 1.874 RESID 48 (E): HA 3.959 3.959 3.909 0.050 RESID 48 (E): CA 59.897 59.897 58.510 1.387 RESID 48 (E): H 7.718 7.718 7.375 0.343 RESID 50 (K): C 176.922 176.922 178.733 -1.811 RESID 51 (T): N 110.556 110.556 116.148 -5.592 RESID 51 (T): HA 4.164 4.164 4.019 0.145 RESID 51 (T): C 175.429 175.429 176.872 -1.443 RESID 51 (T): H 7.510 7.510 7.431 0.079 RESID 52 (F): N 121.424 121.424 120.636 0.788 RESID 52 (F): HA 3.742 3.742 4.645 -0.903 RESID 52 (F): C 177.914 177.914 178.633 -0.719 RESID 52 (F): H 7.574 7.574 7.766 -0.192 RESID 53 (T): N 114.075 114.075 116.062 -1.987 RESID 53 (T): C 177.639 177.639 176.793 0.846 RESID 53 (T): H 7.897 7.897 8.353 -0.456 RESID 54 (V): N 122.414 122.414 120.288 2.126 RESID 54 (V): HA 4.241 4.241 3.778 0.463 RESID 54 (V): C 179.601 179.601 177.403 2.198 RESID 54 (V): CA 62.668 62.668 65.442 -2.774 RESID 54 (V): CB 32.816 32.816 32.048 0.768 RESID 54 (V): H 8.069 8.069 7.949 0.120 RESID 55 (T): N 118.343 118.343 110.115 8.228 RESID 55 (T): HA 4.126 4.126 4.273 -0.147 RESID 55 (T): C 173.658 173.658 175.466 -1.808 RESID 55 (T): CA 61.819 61.819 63.661 -1.842 RESID 55 (T): CB 70.154 70.154 69.314 0.840 RESID 55 (T): H 8.189 8.189 7.936 0.253 N HA C CA CB H RESID 3 (Y): 3.577 -0.142 -0.806 -1.271 0.508 0.577 RESID 4 (K): 2.623 -0.409 0.739 0.868 0.977 0.119 RESID 5 (L): -1.635 -0.008 0.044 1.550 -0.122 -0.146 RESID 6 (I): 1.903 -0.073 -0.242 0.193 -0.605 -0.204 RESID 7 (L): -1.828 -0.331 0.501 -0.899 0.401 -0.761 RESID 8 (N): 0.813 -0.441 -1.962 -0.136 -0.607 0.443 RESID 9 (L): -6.080 0.257 -0.380 0.443 ----- -0.709 RESID 10 (K): -0.542 0.141 ----- ----- ----- 0.018 RESID 11 (Q): -0.576 -0.294 0.502 -1.819 1.042 -1.015 RESID 12 (A): -0.586 -0.025 -0.199 0.544 ----- -0.330 RESID 13 (K): -2.276 0.003 -1.490 -0.542 ----- -0.289 RESID 14 (E): -2.927 -0.041 0.619 -0.808 0.236 -0.525 RESID 15 (E): 0.633 -0.157 -0.607 -1.486 0.729 0.246 RESID 16 (A): -0.076 -0.114 ----- -0.096 ----- 0.180 RESID 18 (K): ----- ----- -0.067 -2.460 0.354 ----- RESID 19 (E): 0.667 0.008 -0.913 -1.475 0.236 0.454 RESID 20 (L): -0.015 -0.056 -0.245 -0.188 ----- 0.530 RESID 21 (V): 1.840 ----- -0.393 ----- ----- 0.800 RESID 22 (D): 2.039 -0.258 ----- ----- ----- 0.235 RESID 23 (A): ----- ----- -0.820 ----- ----- ----- RESID 24 (G): 1.965 ----- -0.081 0.237 ----- 0.124 RESID 25 (I): -3.797 -0.285 0.595 -2.445 ----- -0.396 RESID 26 (A): -3.089 -0.654 -0.830 0.547 -0.256 -0.557 RESID 27 (E): 2.073 -0.026 -2.092 -2.216 ----- -0.369 RESID 28 (K): -0.771 -0.277 -1.300 ----- ----- -0.528 RESID 29 (Y): 1.232 ----- 1.075 -0.180 0.195 -0.893 RESID 30 (F): -0.151 -0.283 0.815 -1.098 4.894 0.755 RESID 31 (K): 0.053 0.074 -0.657 0.306 ----- -0.207 RESID 32 (L): -3.387 -0.092 ----- -0.762 ----- 0.013 RESID 33 (I): -0.349 0.091 ----- -1.547 ----- -0.503 RESID 35 (N): ----- ----- 0.290 -1.388 0.422 ----- RESID 36 (A): 1.765 0.798 ----- 0.550 ----- 0.017 RESID 37 (K): ----- ----- 0.882 -0.087 ----- ----- RESID 38 (T): -3.644 0.064 0.034 ----- ----- -0.026 RESID 39 (V): 1.183 0.591 0.178 2.760 ----- 0.286 RESID 40 (E): -0.896 0.171 0.946 0.779 ----- 0.185 RESID 41 (G): 0.334 ----- 0.791 -1.128 ----- 0.078 RESID 42 (V): 0.226 ----- -0.351 0.706 ----- 0.298 RESID 43 (W): -0.924 -0.465 -0.145 0.059 ----- -0.413 RESID 44 (T): -0.584 -0.128 0.687 -0.290 ----- -0.071 RESID 45 (Y): 0.807 -0.062 ----- ----- ----- -0.141 RESID 46 (K): -1.215 ----- ----- -0.168 ----- 0.054 RESID 47 (D): -1.818 -0.290 -3.736 ----- ----- -0.532 RESID 48 (E): 1.874 0.050 ----- 1.387 ----- 0.343 RESID 50 (K): ----- ----- -1.811 ----- ----- ----- RESID 51 (T): -5.592 0.145 -1.443 ----- ----- 0.079 RESID 52 (F): 0.788 -0.903 -0.719 ----- ----- -0.192 RESID 53 (T): -1.987 ----- 0.846 ----- ----- -0.456 RESID 54 (V): 2.126 0.463 2.198 -2.774 0.768 0.120 RESID 55 (T): 8.228 -0.147 -1.808 -1.842 0.840 0.253 DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 46 Average Difference: -0.176 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 39 Average Difference: 0.078 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 42 Average Difference: 0.243 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 38 Average Difference: 0.426 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 17 Average Difference: -0.589 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 46 Average Difference: 0.068 +/- 0.420 ppm