For BMRB entry 18449: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 123.505 -0.342 RESID 25 (K): HA 4.432 4.432 4.144 0.288 RESID 25 (K): C 173.780 173.780 175.503 -1.723 RESID 25 (K): CA 52.743 52.743 57.568 -4.825 RESID 25 (K): CB 29.179 29.179 32.597 -3.418 RESID 26 (K): N 122.612 122.612 124.154 -1.542 RESID 26 (K): HA 4.283 4.283 4.245 0.038 RESID 26 (K): C 173.736 173.736 174.781 -1.045 RESID 26 (K): CA 52.621 52.621 56.488 -3.867 RESID 26 (K): CB 29.325 29.325 32.890 -3.565 RESID 27 (E): N 122.511 122.511 123.593 -1.082 RESID 27 (E): HA 4.268 4.268 4.035 0.233 RESID 27 (E): C 173.562 173.562 175.421 -1.859 RESID 27 (E): CA 52.535 52.535 57.107 -4.572 RESID 27 (E): CB 26.714 26.714 29.787 -3.073 RESID 28 (K): N 123.542 123.542 122.848 0.694 RESID 28 (K): HA 4.255 4.255 4.080 0.175 RESID 28 (K): C 173.649 173.649 176.494 -2.845 RESID 28 (K): CA 52.503 52.503 56.744 -4.241 RESID 28 (K): CB 29.336 29.336 33.046 -3.710 RESID 29 (K): N 123.541 123.541 121.285 2.256 RESID 29 (K): HA 4.261 4.261 4.084 0.177 RESID 29 (K): C 173.668 173.668 176.881 -3.213 RESID 29 (K): CA 52.457 52.457 56.797 -4.340 RESID 29 (K): CB 29.346 29.346 32.332 -2.986 RESID 30 (K): N 123.696 123.696 123.314 0.382 RESID 30 (K): HA 4.303 4.303 4.133 0.170 RESID 30 (K): C 174.004 174.004 177.789 -3.785 RESID 30 (K): CA 52.522 52.522 57.173 -4.651 RESID 30 (K): CB 29.553 29.553 32.704 -3.151 RESID 31 (G): N 110.736 110.736 112.228 -1.492 RESID 31 (G): C 168.877 168.877 172.800 -3.923 RESID 31 (G): CA 40.520 40.520 44.644 -4.124 RESID 32 (P): HA 4.402 4.402 4.473 -0.071 RESID 32 (P): C 174.308 174.308 176.412 -2.104 RESID 32 (P): CA 59.186 59.186 62.691 -3.505 RESID 32 (P): CB 28.434 28.434 32.468 -4.034 RESID 33 (E): N 121.419 121.419 118.015 3.404 RESID 33 (E): HA 4.262 4.262 4.248 0.014 RESID 33 (E): C 173.883 173.883 175.983 -2.100 RESID 33 (E): CA 52.751 52.751 55.721 -2.970 RESID 33 (E): CB 26.538 26.538 29.782 -3.244 RESID 34 (K): N 122.500 122.500 120.079 2.421 RESID 34 (K): HA 4.394 4.394 4.085 0.309 RESID 34 (K): C 174.352 174.352 176.057 -1.705 RESID 34 (K): CA 52.548 52.548 57.307 -4.759 RESID 34 (K): CB 29.297 29.297 32.982 -3.685 RESID 35 (T): N 116.471 116.471 113.177 3.294 RESID 35 (T): HA 4.151 4.151 2.362 1.789 RESID 35 (T): C 172.139 172.139 172.828 -0.689 RESID 35 (T): CA 60.091 60.091 62.255 -2.164 RESID 35 (T): CB 65.388 65.388 69.684 -4.296 RESID 36 (D): N 120.494 120.494 120.497 -0.003 RESID 36 (D): HA 4.412 4.412 4.776 -0.364 RESID 36 (D): C 173.604 173.604 178.232 -4.628 RESID 36 (D): CA 51.553 51.553 55.087 -3.534 RESID 36 (D): CB 35.813 35.813 41.464 -5.651 RESID 37 (E): N 120.459 120.459 119.385 1.074 RESID 37 (E): HA 4.094 4.094 4.141 -0.047 RESID 37 (E): C 174.696 174.696 178.301 -3.605 RESID 37 (E): CA 54.159 54.159 58.664 -4.505 RESID 37 (E): CB 25.855 25.855 29.303 -3.449 RESID 38 (Y): N 120.652 120.652 117.714 2.938 RESID 38 (Y): HA 4.400 4.400 4.384 0.016 RESID 38 (Y): C 174.195 174.195 176.124 -1.929 RESID 38 (Y): CA 55.793 55.793 58.458 -2.664 RESID 38 (Y): CB 34.569 34.569 37.444 -2.875 RESID 39 (L): N 120.954 120.954 121.950 -0.996 RESID 39 (L): HA 3.952 3.952 3.650 0.302 RESID 39 (L): C 175.464 175.464 178.414 -2.950 RESID 39 (L): CA 53.934 53.934 57.978 -4.044 RESID 39 (L): CB 38.514 38.514 40.522 -2.008 RESID 40 (L): N 117.546 117.546 116.237 1.309 RESID 40 (L): HA 4.084 4.084 3.027 1.057 RESID 40 (L): C 175.709 175.709 178.943 -3.234 RESID 40 (L): CA 53.513 53.513 56.912 -3.399 RESID 40 (L): CB 37.771 37.771 39.958 -2.187 RESID 41 (A): N 120.206 120.206 121.674 -1.468 RESID 41 (A): HA 4.072 4.072 4.007 0.065 RESID 41 (A): C 177.428 177.428 180.076 -2.648 RESID 41 (A): CA 51.126 51.126 54.637 -3.511 RESID 41 (A): CB 14.780 14.780 18.337 -3.557 RESID 42 (R): N 117.440 117.440 116.582 0.858 RESID 42 (R): HA 4.056 4.056 4.226 -0.170 RESID 42 (R): C 174.758 174.758 178.339 -3.581 RESID 42 (R): CA 53.809 53.809 57.188 -3.379 RESID 42 (R): CB 25.921 25.921 30.113 -4.192 RESID 43 (F): N 117.423 117.423 120.333 -2.910 RESID 43 (F): HA 4.572 4.572 4.099 0.473 RESID 43 (F): C 173.259 173.259 177.079 -3.820 RESID 43 (F): CA 54.930 54.930 60.932 -6.002 RESID 43 (F): CB 35.522 35.522 38.557 -3.035 RESID 44 (K): N 119.081 119.081 118.429 0.652 RESID 44 (K): HA 4.074 4.074 4.182 -0.108 RESID 44 (K): C 174.903 174.903 176.683 -1.780 RESID 44 (K): CA 54.765 54.765 56.515 -1.750 RESID 44 (K): CB 28.883 28.883 31.344 -2.461 RESID 45 (G): N 108.400 108.400 108.239 0.161 RESID 45 (G): C 172.596 172.596 173.590 -0.994 RESID 45 (G): CA 42.389 42.389 45.345 -2.956 RESID 46 (D): N 120.595 120.595 122.618 -2.023 RESID 46 (D): HA 4.610 4.610 4.757 -0.147 RESID 46 (D): C 174.568 174.568 176.983 -2.415 RESID 46 (D): CA 51.540 51.540 54.166 -2.626 RESID 46 (D): CB 36.249 36.249 40.088 -3.839 RESID 47 (G): N 108.925 108.925 108.580 0.345 RESID 47 (G): C 172.152 172.152 174.670 -2.518 RESID 47 (G): CA 43.502 43.502 46.238 -2.736 RESID 48 (V): N 119.548 119.548 121.528 -1.980 RESID 48 (V): HA 3.764 3.764 3.372 0.392 RESID 48 (V): C 174.894 174.894 176.651 -1.757 RESID 48 (V): CA 61.430 61.430 64.473 -3.043 RESID 48 (V): CB 28.106 28.106 31.410 -3.304 RESID 49 (K): N 120.856 120.856 119.683 1.173 RESID 49 (K): HA 4.059 4.059 3.762 0.297 RESID 49 (K): C 175.545 175.545 178.380 -2.835 RESID 49 (K): CA 54.765 54.765 59.518 -4.753 RESID 49 (K): CB 28.675 28.675 31.073 -2.398 RESID 50 (Y): N 117.994 117.994 116.318 1.676 RESID 50 (Y): HA 4.376 4.376 4.655 -0.279 RESID 50 (Y): C 174.292 174.292 177.453 -3.161 RESID 50 (Y): CA 56.534 56.534 57.536 -1.002 RESID 50 (Y): CB 34.319 34.319 37.569 -3.250 RESID 51 (K): N 120.354 120.354 121.461 -1.107 RESID 51 (K): HA 3.932 3.932 3.854 0.078 RESID 51 (K): C 174.680 174.680 178.803 -4.123 RESID 51 (K): CA 55.577 55.577 59.901 -4.324 RESID 51 (K): CB 28.509 28.509 31.692 -3.183 RESID 52 (A): N 120.186 120.186 120.533 -0.347 RESID 52 (A): HA 4.072 4.072 3.966 0.106 RESID 52 (A): C 176.530 176.530 179.717 -3.187 RESID 52 (A): CA 50.718 50.718 55.305 -4.587 RESID 52 (A): CB 14.812 14.812 18.162 -3.350 RESID 53 (K): N 116.894 116.894 118.492 -1.598 RESID 53 (K): HA 4.126 4.126 4.038 0.088 RESID 53 (K): C 174.833 174.833 179.181 -4.348 RESID 53 (K): CA 53.962 53.962 59.170 -5.208 RESID 53 (K): CB 28.773 28.773 32.565 -3.792 RESID 54 (L): N 118.047 118.047 119.126 -1.079 RESID 54 (L): HA 4.181 4.181 4.038 0.143 RESID 54 (L): C 174.274 174.274 179.131 -4.857 RESID 54 (L): CA 52.844 52.844 57.442 -4.598 RESID 54 (L): CB 38.948 38.948 41.766 -2.818 RESID 55 (I): N 113.992 113.992 118.914 -4.922 RESID 55 (I): HA 4.190 4.190 4.059 0.131 RESID 55 (I): C 173.572 173.572 176.920 -3.348 RESID 55 (I): CA 57.711 57.711 61.867 -4.155 RESID 55 (I): CB 34.774 34.774 38.861 -4.087 RESID 56 (G): N 109.333 109.333 107.810 1.523 RESID 56 (G): C 171.340 171.340 174.368 -3.028 RESID 56 (G): CA 41.754 41.754 44.890 -3.136 RESID 57 (I): N 117.833 117.833 118.418 -0.585 RESID 57 (I): HA 4.199 4.199 4.255 -0.056 RESID 57 (I): C 171.858 171.858 176.571 -4.713 RESID 57 (I): CA 57.508 57.508 61.237 -3.729 RESID 57 (I): CB 35.215 35.215 38.254 -3.039 N HA C CA CB H RESID 26 (K): -1.542 0.038 -1.045 -3.867 -3.565 ----- RESID 27 (E): -1.082 0.233 -1.859 -4.572 -3.073 ----- RESID 28 (K): 0.694 0.175 -2.845 -4.241 -3.710 ----- RESID 29 (K): 2.256 0.177 -3.213 -4.340 -2.986 ----- RESID 30 (K): 0.382 0.170 -3.785 -4.651 -3.151 ----- RESID 31 (G): -1.492 ----- -3.923 -4.124 ----- ----- RESID 32 (P): ----- -0.071 -2.104 -3.505 -4.034 ----- RESID 33 (E): 3.404 0.014 -2.100 -2.970 -3.244 ----- RESID 34 (K): 2.421 0.309 -1.705 -4.759 -3.685 ----- RESID 35 (T): 3.294 1.789 -0.689 -2.164 -4.296 ----- RESID 36 (D): -0.003 -0.364 -4.628 -3.534 -5.651 ----- RESID 37 (E): 1.074 -0.047 -3.605 -4.505 -3.449 ----- RESID 38 (Y): 2.938 0.016 -1.929 -2.664 -2.875 ----- RESID 39 (L): -0.996 0.302 -2.950 -4.044 -2.008 ----- RESID 40 (L): 1.309 1.057 -3.234 -3.399 -2.187 ----- RESID 41 (A): -1.468 0.065 -2.648 -3.511 -3.557 ----- RESID 42 (R): 0.858 -0.170 -3.581 -3.379 -4.192 ----- RESID 43 (F): -2.910 0.473 -3.820 -6.002 -3.035 ----- RESID 44 (K): 0.652 -0.108 -1.780 -1.750 -2.461 ----- RESID 45 (G): 0.161 ----- -0.994 -2.956 ----- ----- RESID 46 (D): -2.023 -0.147 -2.415 -2.626 -3.839 ----- RESID 47 (G): 0.345 ----- -2.518 -2.736 ----- ----- RESID 48 (V): -1.980 0.392 -1.757 -3.043 -3.304 ----- RESID 49 (K): 1.173 0.297 -2.835 -4.753 -2.398 ----- RESID 50 (Y): 1.676 -0.279 -3.161 -1.002 -3.250 ----- RESID 51 (K): -1.107 0.078 -4.123 -4.324 -3.183 ----- RESID 52 (A): -0.347 0.106 -3.187 -4.587 -3.350 ----- RESID 53 (K): -1.598 0.088 -4.348 -5.208 -3.792 ----- RESID 54 (L): -1.079 0.143 -4.857 -4.598 -2.818 ----- RESID 55 (I): -4.922 0.131 -3.348 -4.155 -4.087 ----- RESID 56 (G): 1.523 ----- -3.028 -3.136 ----- ----- RESID 57 (I): -0.585 -0.056 -4.713 -3.729 -3.039 ----- DATA CS_STAT_INFO N RMS: 1.841 ppm Count: 32 Average Difference: -0.021 +/- 1.871 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 33 Average Difference: -0.181 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 3.061 ppm Count: 33 Average Difference: 2.862 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 3.887 ppm Count: 33 Average Difference: 3.747 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 3.440 ppm Count: 29 Average Difference: 3.367 +/- 0.721 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 123.667 -0.504 RESID 25 (K): HA 4.432 4.432 4.322 0.110 RESID 25 (K): C 173.780 173.780 177.042 -3.262 RESID 25 (K): CA 52.743 52.743 56.424 -3.681 RESID 25 (K): CB 29.179 29.179 33.440 -4.261 RESID 26 (K): N 122.612 122.612 120.995 1.617 RESID 26 (K): HA 4.283 4.283 4.025 0.258 RESID 26 (K): C 173.736 173.736 175.504 -1.768 RESID 26 (K): CA 52.621 52.621 56.864 -4.243 RESID 26 (K): CB 29.325 29.325 32.426 -3.101 RESID 27 (E): N 122.511 122.511 118.706 3.805 RESID 27 (E): HA 4.268 4.268 4.131 0.137 RESID 27 (E): C 173.562 173.562 175.084 -1.522 RESID 27 (E): CA 52.535 52.535 56.573 -4.038 RESID 27 (E): CB 26.714 26.714 29.839 -3.125 RESID 28 (K): N 123.542 123.542 123.060 0.482 RESID 28 (K): HA 4.255 4.255 3.982 0.273 RESID 28 (K): C 173.649 173.649 176.592 -2.943 RESID 28 (K): CA 52.503 52.503 57.133 -4.630 RESID 28 (K): CB 29.336 29.336 31.790 -2.454 RESID 29 (K): N 123.541 123.541 123.154 0.387 RESID 29 (K): HA 4.261 4.261 4.112 0.149 RESID 29 (K): C 173.668 173.668 177.153 -3.485 RESID 29 (K): CA 52.457 52.457 56.375 -3.918 RESID 29 (K): CB 29.346 29.346 33.405 -4.059 RESID 30 (K): N 123.696 123.696 120.457 3.239 RESID 30 (K): HA 4.303 4.303 3.987 0.316 RESID 30 (K): C 174.004 174.004 177.018 -3.014 RESID 30 (K): CA 52.522 52.522 57.011 -4.489 RESID 30 (K): CB 29.553 29.553 30.640 -1.087 RESID 31 (G): N 110.736 110.736 113.875 -3.139 RESID 31 (G): C 168.877 168.877 172.913 -4.036 RESID 31 (G): CA 40.520 40.520 44.287 -3.767 RESID 32 (P): HA 4.402 4.402 4.630 -0.229 RESID 32 (P): C 174.308 174.308 176.608 -2.300 RESID 32 (P): CA 59.186 59.186 62.714 -3.528 RESID 32 (P): CB 28.434 28.434 33.149 -4.715 RESID 33 (E): N 121.419 121.419 119.652 1.767 RESID 33 (E): HA 4.262 4.262 4.230 0.032 RESID 33 (E): C 173.883 173.883 175.938 -2.055 RESID 33 (E): CA 52.751 52.751 55.807 -3.056 RESID 33 (E): CB 26.538 26.538 29.869 -3.331 RESID 34 (K): N 122.500 122.500 119.239 3.261 RESID 34 (K): HA 4.394 4.394 4.199 0.195 RESID 34 (K): C 174.352 174.352 175.852 -1.500 RESID 34 (K): CA 52.548 52.548 56.675 -4.128 RESID 34 (K): CB 29.297 29.297 33.249 -3.952 RESID 35 (T): N 116.471 116.471 112.311 4.160 RESID 35 (T): HA 4.151 4.151 2.631 1.520 RESID 35 (T): C 172.139 172.139 173.217 -1.078 RESID 35 (T): CA 60.091 60.091 62.745 -2.655 RESID 35 (T): CB 65.388 65.388 69.110 -3.722 RESID 36 (D): N 120.494 120.494 121.376 -0.882 RESID 36 (D): HA 4.412 4.412 4.732 -0.320 RESID 36 (D): C 173.604 173.604 178.184 -4.580 RESID 36 (D): CA 51.553 51.553 55.688 -4.135 RESID 36 (D): CB 35.813 35.813 41.220 -5.407 RESID 37 (E): N 120.459 120.459 119.409 1.050 RESID 37 (E): HA 4.094 4.094 4.154 -0.060 RESID 37 (E): C 174.696 174.696 178.520 -3.824 RESID 37 (E): CA 54.159 54.159 58.984 -4.825 RESID 37 (E): CB 25.855 25.855 29.259 -3.404 RESID 38 (Y): N 120.652 120.652 118.207 2.445 RESID 38 (Y): HA 4.400 4.400 4.392 0.008 RESID 38 (Y): C 174.195 174.195 176.336 -2.141 RESID 38 (Y): CA 55.793 55.793 58.549 -2.756 RESID 38 (Y): CB 34.569 34.569 37.487 -2.918 RESID 39 (L): N 120.954 120.954 121.206 -0.252 RESID 39 (L): HA 3.952 3.952 3.704 0.248 RESID 39 (L): C 175.464 175.464 179.181 -3.717 RESID 39 (L): CA 53.934 53.934 58.047 -4.113 RESID 39 (L): CB 38.514 38.514 40.554 -2.040 RESID 40 (L): N 117.546 117.546 118.280 -0.734 RESID 40 (L): HA 4.084 4.084 3.407 0.677 RESID 40 (L): C 175.709 175.709 179.271 -3.562 RESID 40 (L): CA 53.513 53.513 57.162 -3.649 RESID 40 (L): CB 37.771 37.771 40.025 -2.254 RESID 41 (A): N 120.206 120.206 121.684 -1.478 RESID 41 (A): HA 4.072 4.072 3.916 0.156 RESID 41 (A): C 177.428 177.428 179.749 -2.321 RESID 41 (A): CA 51.126 51.126 54.936 -3.810 RESID 41 (A): CB 14.780 14.780 18.187 -3.407 RESID 42 (R): N 117.440 117.440 116.301 1.139 RESID 42 (R): HA 4.056 4.056 4.278 -0.222 RESID 42 (R): C 174.758 174.758 178.329 -3.571 RESID 42 (R): CA 53.809 53.809 56.667 -2.858 RESID 42 (R): CB 25.921 25.921 30.118 -4.197 RESID 43 (F): N 117.423 117.423 119.374 -1.951 RESID 43 (F): HA 4.572 4.572 4.148 0.424 RESID 43 (F): C 173.259 173.259 176.454 -3.195 RESID 43 (F): CA 54.930 54.930 60.186 -5.256 RESID 43 (F): CB 35.522 35.522 38.462 -2.940 RESID 44 (K): N 119.081 119.081 118.872 0.209 RESID 44 (K): HA 4.074 4.074 4.100 -0.026 RESID 44 (K): C 174.903 174.903 177.264 -2.361 RESID 44 (K): CA 54.765 54.765 56.712 -1.946 RESID 44 (K): CB 28.883 28.883 30.908 -2.025 RESID 45 (G): N 108.400 108.400 108.704 -0.304 RESID 45 (G): C 172.596 172.596 174.108 -1.512 RESID 45 (G): CA 42.389 42.389 45.356 -2.967 RESID 46 (D): N 120.595 120.595 121.524 -0.929 RESID 46 (D): HA 4.610 4.610 4.852 -0.242 RESID 46 (D): C 174.568 174.568 175.702 -1.134 RESID 46 (D): CA 51.540 51.540 53.327 -1.787 RESID 46 (D): CB 36.249 36.249 39.077 -2.828 RESID 47 (G): N 108.925 108.925 106.333 2.592 RESID 47 (G): C 172.152 172.152 173.675 -1.523 RESID 47 (G): CA 43.502 43.502 45.407 -1.905 RESID 48 (V): N 119.548 119.548 122.287 -2.739 RESID 48 (V): HA 3.764 3.764 3.417 0.347 RESID 48 (V): C 174.894 174.894 176.586 -1.692 RESID 48 (V): CA 61.430 61.430 66.140 -4.710 RESID 48 (V): CB 28.106 28.106 31.793 -3.687 RESID 49 (K): N 120.856 120.856 119.791 1.065 RESID 49 (K): HA 4.059 4.059 3.755 0.304 RESID 49 (K): C 175.545 175.545 178.547 -3.002 RESID 49 (K): CA 54.765 54.765 59.290 -4.525 RESID 49 (K): CB 28.675 28.675 31.230 -2.555 RESID 50 (Y): N 117.994 117.994 116.600 1.394 RESID 50 (Y): HA 4.376 4.376 4.712 -0.336 RESID 50 (Y): C 174.292 174.292 177.516 -3.224 RESID 50 (Y): CA 56.534 56.534 57.154 -0.620 RESID 50 (Y): CB 34.319 34.319 37.602 -3.283 RESID 51 (K): N 120.354 120.354 121.612 -1.258 RESID 51 (K): HA 3.932 3.932 3.927 0.005 RESID 51 (K): C 174.680 174.680 178.878 -4.198 RESID 51 (K): CA 55.577 55.577 60.216 -4.639 RESID 51 (K): CB 28.509 28.509 31.952 -3.443 RESID 52 (A): N 120.186 120.186 120.224 -0.038 RESID 52 (A): HA 4.072 4.072 4.059 0.013 RESID 52 (A): C 176.530 176.530 179.616 -3.086 RESID 52 (A): CA 50.718 50.718 55.178 -4.460 RESID 52 (A): CB 14.812 14.812 18.277 -3.465 RESID 53 (K): N 116.894 116.894 119.044 -2.150 RESID 53 (K): HA 4.126 4.126 3.984 0.142 RESID 53 (K): C 174.833 174.833 179.296 -4.463 RESID 53 (K): CA 53.962 53.962 59.253 -5.291 RESID 53 (K): CB 28.773 28.773 32.424 -3.651 RESID 54 (L): N 118.047 118.047 118.491 -0.444 RESID 54 (L): HA 4.181 4.181 4.039 0.142 RESID 54 (L): C 174.274 174.274 178.878 -4.604 RESID 54 (L): CA 52.844 52.844 57.344 -4.500 RESID 54 (L): CB 38.948 38.948 41.788 -2.840 RESID 55 (I): N 113.992 113.992 118.827 -4.835 RESID 55 (I): HA 4.190 4.190 4.073 0.117 RESID 55 (I): C 173.572 173.572 176.976 -3.404 RESID 55 (I): CA 57.711 57.711 61.662 -3.951 RESID 55 (I): CB 34.774 34.774 38.920 -4.146 RESID 56 (G): N 109.333 109.333 107.907 1.426 RESID 56 (G): C 171.340 171.340 174.521 -3.181 RESID 56 (G): CA 41.754 41.754 44.886 -3.132 RESID 57 (I): N 117.833 117.833 119.159 -1.326 RESID 57 (I): HA 4.199 4.199 4.155 0.043 RESID 57 (I): C 171.858 171.858 176.797 -4.939 RESID 57 (I): CA 57.508 57.508 61.242 -3.734 RESID 57 (I): CB 35.215 35.215 38.166 -2.951 N HA C CA CB H RESID 26 (K): 1.617 0.258 -1.768 -4.243 -3.101 ----- RESID 27 (E): 3.805 0.137 -1.522 -4.038 -3.125 ----- RESID 28 (K): 0.482 0.273 -2.943 -4.630 -2.454 ----- RESID 29 (K): 0.387 0.149 -3.485 -3.918 -4.059 ----- RESID 30 (K): 3.239 0.316 -3.014 -4.489 -1.087 ----- RESID 31 (G): -3.139 ----- -4.036 -3.767 ----- ----- RESID 32 (P): ----- -0.229 -2.300 -3.528 -4.715 ----- RESID 33 (E): 1.767 0.032 -2.055 -3.056 -3.331 ----- RESID 34 (K): 3.261 0.195 -1.500 -4.128 -3.952 ----- RESID 35 (T): 4.160 1.520 -1.078 -2.655 -3.722 ----- RESID 36 (D): -0.882 -0.320 -4.580 -4.135 -5.407 ----- RESID 37 (E): 1.050 -0.060 -3.824 -4.825 -3.404 ----- RESID 38 (Y): 2.445 0.008 -2.141 -2.756 -2.918 ----- RESID 39 (L): -0.252 0.248 -3.717 -4.113 -2.040 ----- RESID 40 (L): -0.734 0.677 -3.562 -3.649 -2.254 ----- RESID 41 (A): -1.478 0.156 -2.321 -3.810 -3.407 ----- RESID 42 (R): 1.139 -0.222 -3.571 -2.858 -4.197 ----- RESID 43 (F): -1.951 0.424 -3.195 -5.256 -2.940 ----- RESID 44 (K): 0.209 -0.026 -2.361 -1.946 -2.025 ----- RESID 45 (G): -0.304 ----- -1.512 -2.967 ----- ----- RESID 46 (D): -0.929 -0.242 -1.134 -1.787 -2.828 ----- RESID 47 (G): 2.592 ----- -1.523 -1.905 ----- ----- RESID 48 (V): -2.739 0.347 -1.692 -4.710 -3.687 ----- RESID 49 (K): 1.065 0.304 -3.002 -4.525 -2.555 ----- RESID 50 (Y): 1.394 -0.336 -3.224 -0.620 -3.283 ----- RESID 51 (K): -1.258 0.005 -4.198 -4.639 -3.443 ----- RESID 52 (A): -0.038 0.013 -3.086 -4.460 -3.465 ----- RESID 53 (K): -2.150 0.142 -4.463 -5.291 -3.651 ----- RESID 54 (L): -0.444 0.142 -4.604 -4.500 -2.840 ----- RESID 55 (I): -4.835 0.117 -3.404 -3.951 -4.146 ----- RESID 56 (G): 1.426 ----- -3.181 -3.132 ----- ----- RESID 57 (I): -1.326 0.043 -4.939 -3.734 -2.951 ----- DATA CS_STAT_INFO N RMS: 2.067 ppm Count: 32 Average Difference: -0.221 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 33 Average Difference: -0.154 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 3.106 ppm Count: 33 Average Difference: 2.915 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 3.833 ppm Count: 33 Average Difference: 3.688 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 3.397 ppm Count: 29 Average Difference: 3.284 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.859 0.304 RESID 25 (K): HA 4.432 4.432 4.252 0.180 RESID 25 (K): C 173.780 173.780 177.256 -3.476 RESID 25 (K): CA 52.743 52.743 56.481 -3.738 RESID 25 (K): CB 29.179 29.179 33.613 -4.434 RESID 26 (K): N 122.612 122.612 122.902 -0.290 RESID 26 (K): HA 4.283 4.283 3.951 0.332 RESID 26 (K): C 173.736 173.736 176.579 -2.843 RESID 26 (K): CA 52.621 52.621 58.513 -5.892 RESID 26 (K): CB 29.325 29.325 32.336 -3.011 RESID 27 (E): N 122.511 122.511 117.662 4.849 RESID 27 (E): HA 4.268 4.268 4.064 0.204 RESID 27 (E): C 173.562 173.562 175.094 -1.532 RESID 27 (E): CA 52.535 52.535 57.211 -4.676 RESID 27 (E): CB 26.714 26.714 29.946 -3.232 RESID 28 (K): N 123.542 123.542 121.172 2.370 RESID 28 (K): HA 4.255 4.255 4.093 0.162 RESID 28 (K): C 173.649 173.649 176.822 -3.173 RESID 28 (K): CA 52.503 52.503 57.106 -4.603 RESID 28 (K): CB 29.336 29.336 32.933 -3.597 RESID 29 (K): N 123.541 123.541 120.779 2.762 RESID 29 (K): HA 4.261 4.261 4.078 0.183 RESID 29 (K): C 173.668 173.668 177.121 -3.453 RESID 29 (K): CA 52.457 52.457 57.346 -4.889 RESID 29 (K): CB 29.346 29.346 32.679 -3.333 RESID 30 (K): N 123.696 123.696 119.359 4.337 RESID 30 (K): HA 4.303 4.303 4.133 0.170 RESID 30 (K): C 174.004 174.004 177.516 -3.512 RESID 30 (K): CA 52.522 52.522 57.078 -4.556 RESID 30 (K): CB 29.553 29.553 32.356 -2.803 RESID 31 (G): N 110.736 110.736 107.759 2.977 RESID 31 (G): C 168.877 168.877 173.610 -4.733 RESID 31 (G): CA 40.520 40.520 44.238 -3.718 RESID 32 (P): HA 4.402 4.402 4.436 -0.034 RESID 32 (P): C 174.308 174.308 176.609 -2.301 RESID 32 (P): CA 59.186 59.186 62.609 -3.423 RESID 32 (P): CB 28.434 28.434 32.296 -3.862 RESID 33 (E): N 121.419 121.419 116.398 5.021 RESID 33 (E): HA 4.262 4.262 4.180 0.082 RESID 33 (E): C 173.883 173.883 175.501 -1.618 RESID 33 (E): CA 52.751 52.751 56.305 -3.554 RESID 33 (E): CB 26.538 26.538 29.335 -2.797 RESID 34 (K): N 122.500 122.500 120.345 2.155 RESID 34 (K): HA 4.394 4.394 4.052 0.342 RESID 34 (K): C 174.352 174.352 175.835 -1.483 RESID 34 (K): CA 52.548 52.548 57.312 -4.764 RESID 34 (K): CB 29.297 29.297 32.240 -2.943 RESID 35 (T): N 116.471 116.471 115.611 0.860 RESID 35 (T): HA 4.151 4.151 2.472 1.679 RESID 35 (T): C 172.139 172.139 173.145 -1.006 RESID 35 (T): CA 60.091 60.091 61.791 -1.700 RESID 35 (T): CB 65.388 65.388 69.966 -4.578 RESID 36 (D): N 120.494 120.494 121.283 -0.789 RESID 36 (D): HA 4.412 4.412 4.726 -0.314 RESID 36 (D): C 173.604 173.604 178.023 -4.419 RESID 36 (D): CA 51.553 51.553 55.177 -3.624 RESID 36 (D): CB 35.813 35.813 41.292 -5.479 RESID 37 (E): N 120.459 120.459 119.450 1.009 RESID 37 (E): HA 4.094 4.094 4.142 -0.048 RESID 37 (E): C 174.696 174.696 178.531 -3.835 RESID 37 (E): CA 54.159 54.159 58.780 -4.621 RESID 37 (E): CB 25.855 25.855 29.267 -3.412 RESID 38 (Y): N 120.652 120.652 118.070 2.582 RESID 38 (Y): HA 4.400 4.400 4.403 -0.003 RESID 38 (Y): C 174.195 174.195 176.121 -1.926 RESID 38 (Y): CA 55.793 55.793 58.463 -2.670 RESID 38 (Y): CB 34.569 34.569 37.503 -2.934 RESID 39 (L): N 120.954 120.954 121.371 -0.417 RESID 39 (L): HA 3.952 3.952 3.671 0.281 RESID 39 (L): C 175.464 175.464 179.083 -3.619 RESID 39 (L): CA 53.934 53.934 57.987 -4.053 RESID 39 (L): CB 38.514 38.514 40.478 -1.964 RESID 40 (L): N 117.546 117.546 117.743 -0.197 RESID 40 (L): HA 4.084 4.084 3.074 1.010 RESID 40 (L): C 175.709 175.709 178.511 -2.802 RESID 40 (L): CA 53.513 53.513 56.968 -3.455 RESID 40 (L): CB 37.771 37.771 40.215 -2.445 RESID 41 (A): N 120.206 120.206 119.589 0.617 RESID 41 (A): HA 4.072 4.072 3.927 0.145 RESID 41 (A): C 177.428 177.428 179.902 -2.474 RESID 41 (A): CA 51.126 51.126 54.712 -3.586 RESID 41 (A): CB 14.780 14.780 18.264 -3.484 RESID 42 (R): N 117.440 117.440 116.176 1.264 RESID 42 (R): HA 4.056 4.056 4.307 -0.251 RESID 42 (R): C 174.758 174.758 178.134 -3.376 RESID 42 (R): CA 53.809 53.809 57.026 -3.217 RESID 42 (R): CB 25.921 25.921 30.424 -4.503 RESID 43 (F): N 117.423 117.423 120.534 -3.111 RESID 43 (F): HA 4.572 4.572 4.145 0.427 RESID 43 (F): C 173.259 173.259 176.688 -3.429 RESID 43 (F): CA 54.930 54.930 60.490 -5.560 RESID 43 (F): CB 35.522 35.522 38.391 -2.869 RESID 44 (K): N 119.081 119.081 117.398 1.683 RESID 44 (K): HA 4.074 4.074 4.183 -0.109 RESID 44 (K): C 174.903 174.903 177.501 -2.598 RESID 44 (K): CA 54.765 54.765 56.002 -1.237 RESID 44 (K): CB 28.883 28.883 30.912 -2.029 RESID 45 (G): N 108.400 108.400 108.517 -0.117 RESID 45 (G): C 172.596 172.596 174.346 -1.750 RESID 45 (G): CA 42.389 42.389 45.483 -3.095 RESID 46 (D): N 120.595 120.595 122.370 -1.775 RESID 46 (D): HA 4.610 4.610 4.748 -0.138 RESID 46 (D): C 174.568 174.568 175.619 -1.051 RESID 46 (D): CA 51.540 51.540 53.969 -2.429 RESID 46 (D): CB 36.249 36.249 38.587 -2.338 RESID 47 (G): N 108.925 108.925 107.932 0.993 RESID 47 (G): C 172.152 172.152 174.367 -2.215 RESID 47 (G): CA 43.502 43.502 45.392 -1.890 RESID 48 (V): N 119.548 119.548 122.985 -3.437 RESID 48 (V): HA 3.764 3.764 3.431 0.333 RESID 48 (V): C 174.894 174.894 176.684 -1.790 RESID 48 (V): CA 61.430 61.430 65.881 -4.451 RESID 48 (V): CB 28.106 28.106 31.692 -3.586 RESID 49 (K): N 120.856 120.856 119.573 1.283 RESID 49 (K): HA 4.059 4.059 3.763 0.296 RESID 49 (K): C 175.545 175.545 178.673 -3.128 RESID 49 (K): CA 54.765 54.765 59.300 -4.535 RESID 49 (K): CB 28.675 28.675 31.221 -2.546 RESID 50 (Y): N 117.994 117.994 116.759 1.235 RESID 50 (Y): HA 4.376 4.376 4.733 -0.357 RESID 50 (Y): C 174.292 174.292 177.611 -3.319 RESID 50 (Y): CA 56.534 56.534 57.263 -0.729 RESID 50 (Y): CB 34.319 34.319 37.650 -3.331 RESID 51 (K): N 120.354 120.354 121.567 -1.213 RESID 51 (K): HA 3.932 3.932 3.992 -0.060 RESID 51 (K): C 174.680 174.680 178.958 -4.278 RESID 51 (K): CA 55.577 55.577 59.451 -3.874 RESID 51 (K): CB 28.509 28.509 31.791 -3.282 RESID 52 (A): N 120.186 120.186 120.801 -0.615 RESID 52 (A): HA 4.072 4.072 4.017 0.055 RESID 52 (A): C 176.530 176.530 179.584 -3.054 RESID 52 (A): CA 50.718 50.718 55.376 -4.658 RESID 52 (A): CB 14.812 14.812 18.287 -3.475 RESID 53 (K): N 116.894 116.894 118.191 -1.297 RESID 53 (K): HA 4.126 4.126 4.056 0.070 RESID 53 (K): C 174.833 174.833 178.699 -3.866 RESID 53 (K): CA 53.962 53.962 59.038 -5.076 RESID 53 (K): CB 28.773 28.773 32.489 -3.716 RESID 54 (L): N 118.047 118.047 118.141 -0.094 RESID 54 (L): HA 4.181 4.181 4.050 0.131 RESID 54 (L): C 174.274 174.274 178.993 -4.719 RESID 54 (L): CA 52.844 52.844 56.953 -4.109 RESID 54 (L): CB 38.948 38.948 41.892 -2.943 RESID 55 (I): N 113.992 113.992 118.456 -4.464 RESID 55 (I): HA 4.190 4.190 4.032 0.158 RESID 55 (I): C 173.572 173.572 176.936 -3.364 RESID 55 (I): CA 57.711 57.711 61.356 -3.645 RESID 55 (I): CB 34.774 34.774 38.870 -4.096 RESID 56 (G): N 109.333 109.333 108.763 0.570 RESID 56 (G): C 171.340 171.340 174.974 -3.634 RESID 56 (G): CA 41.754 41.754 45.242 -3.488 RESID 57 (I): N 117.833 117.833 118.697 -0.864 RESID 57 (I): HA 4.199 4.199 4.112 0.087 RESID 57 (I): C 171.858 171.858 177.273 -5.415 RESID 57 (I): CA 57.508 57.508 61.343 -3.835 RESID 57 (I): CB 35.215 35.215 38.028 -2.813 N HA C CA CB H RESID 26 (K): -0.290 0.332 -2.843 -5.892 -3.011 ----- RESID 27 (E): 4.849 0.204 -1.532 -4.676 -3.232 ----- RESID 28 (K): 2.370 0.162 -3.173 -4.603 -3.597 ----- RESID 29 (K): 2.762 0.183 -3.453 -4.889 -3.333 ----- RESID 30 (K): 4.337 0.170 -3.512 -4.556 -2.803 ----- RESID 31 (G): 2.977 ----- -4.733 -3.718 ----- ----- RESID 32 (P): ----- -0.034 -2.301 -3.423 -3.862 ----- RESID 33 (E): 5.021 0.082 -1.618 -3.554 -2.797 ----- RESID 34 (K): 2.155 0.342 -1.483 -4.764 -2.943 ----- RESID 35 (T): 0.860 1.679 -1.006 -1.700 -4.578 ----- RESID 36 (D): -0.789 -0.314 -4.419 -3.624 -5.479 ----- RESID 37 (E): 1.009 -0.048 -3.835 -4.621 -3.412 ----- RESID 38 (Y): 2.582 -0.003 -1.926 -2.670 -2.934 ----- RESID 39 (L): -0.417 0.281 -3.619 -4.053 -1.964 ----- RESID 40 (L): -0.197 1.010 -2.802 -3.455 -2.445 ----- RESID 41 (A): 0.617 0.145 -2.474 -3.586 -3.484 ----- RESID 42 (R): 1.264 -0.251 -3.376 -3.217 -4.503 ----- RESID 43 (F): -3.111 0.427 -3.429 -5.560 -2.869 ----- RESID 44 (K): 1.683 -0.109 -2.598 -1.237 -2.029 ----- RESID 45 (G): -0.117 ----- -1.750 -3.095 ----- ----- RESID 46 (D): -1.775 -0.138 -1.051 -2.429 -2.338 ----- RESID 47 (G): 0.993 ----- -2.215 -1.890 ----- ----- RESID 48 (V): -3.437 0.333 -1.790 -4.451 -3.586 ----- RESID 49 (K): 1.283 0.296 -3.128 -4.535 -2.546 ----- RESID 50 (Y): 1.235 -0.357 -3.319 -0.729 -3.331 ----- RESID 51 (K): -1.213 -0.060 -4.278 -3.874 -3.282 ----- RESID 52 (A): -0.615 0.055 -3.054 -4.658 -3.475 ----- RESID 53 (K): -1.297 0.070 -3.866 -5.076 -3.716 ----- RESID 54 (L): -0.094 0.131 -4.719 -4.109 -2.943 ----- RESID 55 (I): -4.464 0.158 -3.364 -3.645 -4.096 ----- RESID 56 (G): 0.570 ----- -3.634 -3.488 ----- ----- RESID 57 (I): -0.864 0.087 -5.415 -3.835 -2.813 ----- DATA CS_STAT_INFO N RMS: 2.249 ppm Count: 32 Average Difference: -0.568 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 33 Average Difference: -0.173 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 3.196 ppm Count: 33 Average Difference: 3.006 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 3.913 ppm Count: 33 Average Difference: 3.738 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 3.395 ppm Count: 29 Average Difference: 3.305 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 121.303 1.860 RESID 25 (K): HA 4.432 4.432 3.984 0.448 RESID 25 (K): C 173.780 173.780 175.258 -1.478 RESID 25 (K): CA 52.743 52.743 56.717 -3.974 RESID 25 (K): CB 29.179 29.179 33.020 -3.841 RESID 26 (K): N 122.612 122.612 122.209 0.403 RESID 26 (K): HA 4.283 4.283 4.026 0.257 RESID 26 (K): C 173.736 173.736 176.283 -2.547 RESID 26 (K): CA 52.621 52.621 57.175 -4.554 RESID 26 (K): CB 29.325 29.325 31.481 -2.156 RESID 27 (E): N 122.511 122.511 124.408 -1.897 RESID 27 (E): HA 4.268 4.268 4.130 0.138 RESID 27 (E): C 173.562 173.562 176.701 -3.139 RESID 27 (E): CA 52.535 52.535 56.532 -3.998 RESID 27 (E): CB 26.714 26.714 30.450 -3.736 RESID 28 (K): N 123.542 123.542 122.391 1.151 RESID 28 (K): HA 4.255 4.255 4.061 0.194 RESID 28 (K): C 173.649 173.649 176.821 -3.172 RESID 28 (K): CA 52.503 52.503 56.793 -4.290 RESID 28 (K): CB 29.336 29.336 32.888 -3.551 RESID 29 (K): N 123.541 123.541 125.189 -1.648 RESID 29 (K): HA 4.261 4.261 4.099 0.162 RESID 29 (K): C 173.668 173.668 177.132 -3.464 RESID 29 (K): CA 52.457 52.457 57.307 -4.850 RESID 29 (K): CB 29.346 29.346 32.286 -2.940 RESID 30 (K): N 123.696 123.696 127.390 -3.694 RESID 30 (K): HA 4.303 4.303 4.153 0.150 RESID 30 (K): C 174.004 174.004 177.084 -3.080 RESID 30 (K): CA 52.522 52.522 56.553 -4.031 RESID 30 (K): CB 29.553 29.553 30.343 -0.790 RESID 31 (G): N 110.736 110.736 112.402 -1.666 RESID 31 (G): C 168.877 168.877 172.769 -3.892 RESID 31 (G): CA 40.520 40.520 44.482 -3.962 RESID 32 (P): HA 4.402 4.402 4.510 -0.108 RESID 32 (P): C 174.308 174.308 175.978 -1.670 RESID 32 (P): CA 59.186 59.186 62.393 -3.207 RESID 32 (P): CB 28.434 28.434 32.388 -3.954 RESID 33 (E): N 121.419 121.419 117.457 3.962 RESID 33 (E): HA 4.262 4.262 4.221 0.042 RESID 33 (E): C 173.883 173.883 175.909 -2.026 RESID 33 (E): CA 52.751 52.751 55.752 -3.001 RESID 33 (E): CB 26.538 26.538 29.654 -3.116 RESID 34 (K): N 122.500 122.500 120.097 2.403 RESID 34 (K): HA 4.394 4.394 4.085 0.309 RESID 34 (K): C 174.352 174.352 175.232 -0.880 RESID 34 (K): CA 52.548 52.548 57.346 -4.798 RESID 34 (K): CB 29.297 29.297 33.366 -4.069 RESID 35 (T): N 116.471 116.471 113.289 3.182 RESID 35 (T): HA 4.151 4.151 2.450 1.701 RESID 35 (T): C 172.139 172.139 173.244 -1.105 RESID 35 (T): CA 60.091 60.091 62.026 -1.935 RESID 35 (T): CB 65.388 65.388 69.566 -4.178 RESID 36 (D): N 120.494 120.494 120.623 -0.129 RESID 36 (D): HA 4.412 4.412 4.668 -0.256 RESID 36 (D): C 173.604 173.604 177.920 -4.316 RESID 36 (D): CA 51.553 51.553 56.027 -4.474 RESID 36 (D): CB 35.813 35.813 40.979 -5.166 RESID 37 (E): N 120.459 120.459 121.071 -0.612 RESID 37 (E): HA 4.094 4.094 4.115 -0.021 RESID 37 (E): C 174.696 174.696 178.494 -3.798 RESID 37 (E): CA 54.159 54.159 59.086 -4.927 RESID 37 (E): CB 25.855 25.855 29.177 -3.322 RESID 38 (Y): N 120.652 120.652 118.103 2.549 RESID 38 (Y): HA 4.400 4.400 4.432 -0.032 RESID 38 (Y): C 174.195 174.195 176.488 -2.293 RESID 38 (Y): CA 55.793 55.793 58.378 -2.585 RESID 38 (Y): CB 34.569 34.569 37.526 -2.957 RESID 39 (L): N 120.954 120.954 121.546 -0.592 RESID 39 (L): HA 3.952 3.952 3.683 0.269 RESID 39 (L): C 175.464 175.464 179.177 -3.713 RESID 39 (L): CA 53.934 53.934 58.067 -4.133 RESID 39 (L): CB 38.514 38.514 40.700 -2.186 RESID 40 (L): N 117.546 117.546 116.872 0.674 RESID 40 (L): HA 4.084 4.084 3.274 0.810 RESID 40 (L): C 175.709 175.709 178.692 -2.983 RESID 40 (L): CA 53.513 53.513 57.180 -3.667 RESID 40 (L): CB 37.771 37.771 39.997 -2.226 RESID 41 (A): N 120.206 120.206 120.431 -0.225 RESID 41 (A): HA 4.072 4.072 3.965 0.107 RESID 41 (A): C 177.428 177.428 179.638 -2.210 RESID 41 (A): CA 51.126 51.126 54.918 -3.792 RESID 41 (A): CB 14.780 14.780 18.295 -3.515 RESID 42 (R): N 117.440 117.440 114.807 2.633 RESID 42 (R): HA 4.056 4.056 4.449 -0.393 RESID 42 (R): C 174.758 174.758 178.021 -3.263 RESID 42 (R): CA 53.809 53.809 55.572 -1.763 RESID 42 (R): CB 25.921 25.921 30.067 -4.146 RESID 43 (F): N 117.423 117.423 121.405 -3.982 RESID 43 (F): HA 4.572 4.572 4.167 0.405 RESID 43 (F): C 173.259 173.259 177.511 -4.252 RESID 43 (F): CA 54.930 54.930 61.038 -6.108 RESID 43 (F): CB 35.522 35.522 38.552 -3.030 RESID 44 (K): N 119.081 119.081 118.059 1.022 RESID 44 (K): HA 4.074 4.074 4.272 -0.198 RESID 44 (K): C 174.903 174.903 176.425 -1.522 RESID 44 (K): CA 54.765 54.765 56.588 -1.823 RESID 44 (K): CB 28.883 28.883 31.683 -2.800 RESID 45 (G): N 108.400 108.400 107.932 0.468 RESID 45 (G): C 172.596 172.596 173.702 -1.106 RESID 45 (G): CA 42.389 42.389 46.156 -3.767 RESID 46 (D): N 120.595 120.595 125.590 -4.995 RESID 46 (D): HA 4.610 4.610 4.576 0.034 RESID 46 (D): C 174.568 174.568 176.454 -1.886 RESID 46 (D): CA 51.540 51.540 54.689 -3.149 RESID 46 (D): CB 36.249 36.249 39.202 -2.953 RESID 47 (G): N 108.925 108.925 108.420 0.505 RESID 47 (G): C 172.152 172.152 174.952 -2.800 RESID 47 (G): CA 43.502 43.502 45.842 -2.340 RESID 48 (V): N 119.548 119.548 122.006 -2.458 RESID 48 (V): HA 3.764 3.764 3.330 0.434 RESID 48 (V): C 174.894 174.894 176.505 -1.611 RESID 48 (V): CA 61.430 61.430 65.657 -4.227 RESID 48 (V): CB 28.106 28.106 31.413 -3.307 RESID 49 (K): N 120.856 120.856 119.366 1.490 RESID 49 (K): HA 4.059 4.059 3.751 0.308 RESID 49 (K): C 175.545 175.545 178.516 -2.971 RESID 49 (K): CA 54.765 54.765 59.315 -4.550 RESID 49 (K): CB 28.675 28.675 31.175 -2.500 RESID 50 (Y): N 117.994 117.994 116.522 1.472 RESID 50 (Y): HA 4.376 4.376 4.677 -0.301 RESID 50 (Y): C 174.292 174.292 177.473 -3.181 RESID 50 (Y): CA 56.534 56.534 57.214 -0.680 RESID 50 (Y): CB 34.319 34.319 37.517 -3.198 RESID 51 (K): N 120.354 120.354 121.548 -1.194 RESID 51 (K): HA 3.932 3.932 3.899 0.033 RESID 51 (K): C 174.680 174.680 178.761 -4.081 RESID 51 (K): CA 55.577 55.577 59.855 -4.278 RESID 51 (K): CB 28.509 28.509 31.759 -3.250 RESID 52 (A): N 120.186 120.186 120.344 -0.158 RESID 52 (A): HA 4.072 4.072 3.960 0.112 RESID 52 (A): C 176.530 176.530 179.779 -3.249 RESID 52 (A): CA 50.718 50.718 55.320 -4.602 RESID 52 (A): CB 14.812 14.812 18.159 -3.347 RESID 53 (K): N 116.894 116.894 118.352 -1.458 RESID 53 (K): HA 4.126 4.126 4.049 0.077 RESID 53 (K): C 174.833 174.833 179.156 -4.323 RESID 53 (K): CA 53.962 53.962 59.120 -5.158 RESID 53 (K): CB 28.773 28.773 32.563 -3.790 RESID 54 (L): N 118.047 118.047 119.146 -1.099 RESID 54 (L): HA 4.181 4.181 4.044 0.137 RESID 54 (L): C 174.274 174.274 179.155 -4.881 RESID 54 (L): CA 52.844 52.844 57.444 -4.601 RESID 54 (L): CB 38.948 38.948 41.767 -2.819 RESID 55 (I): N 113.992 113.992 118.951 -4.959 RESID 55 (I): HA 4.190 4.190 4.060 0.130 RESID 55 (I): C 173.572 173.572 176.904 -3.332 RESID 55 (I): CA 57.711 57.711 61.881 -4.170 RESID 55 (I): CB 34.774 34.774 38.849 -4.075 RESID 56 (G): N 109.333 109.333 107.914 1.419 RESID 56 (G): C 171.340 171.340 174.471 -3.131 RESID 56 (G): CA 41.754 41.754 44.887 -3.133 RESID 57 (I): N 117.833 117.833 118.987 -1.154 RESID 57 (I): HA 4.199 4.199 4.160 0.039 RESID 57 (I): C 171.858 171.858 176.558 -4.700 RESID 57 (I): CA 57.508 57.508 61.152 -3.644 RESID 57 (I): CB 35.215 35.215 38.193 -2.978 N HA C CA CB H RESID 26 (K): 0.403 0.257 -2.547 -4.554 -2.156 ----- RESID 27 (E): -1.897 0.138 -3.139 -3.998 -3.736 ----- RESID 28 (K): 1.151 0.194 -3.172 -4.290 -3.551 ----- RESID 29 (K): -1.648 0.162 -3.464 -4.850 -2.940 ----- RESID 30 (K): -3.694 0.150 -3.080 -4.031 -0.790 ----- RESID 31 (G): -1.666 ----- -3.892 -3.962 ----- ----- RESID 32 (P): ----- -0.108 -1.670 -3.207 -3.954 ----- RESID 33 (E): 3.962 0.042 -2.026 -3.001 -3.116 ----- RESID 34 (K): 2.403 0.309 -0.880 -4.798 -4.069 ----- RESID 35 (T): 3.182 1.701 -1.105 -1.935 -4.178 ----- RESID 36 (D): -0.129 -0.256 -4.316 -4.474 -5.166 ----- RESID 37 (E): -0.612 -0.021 -3.798 -4.927 -3.322 ----- RESID 38 (Y): 2.549 -0.032 -2.293 -2.585 -2.957 ----- RESID 39 (L): -0.592 0.269 -3.713 -4.133 -2.186 ----- RESID 40 (L): 0.674 0.810 -2.983 -3.667 -2.226 ----- RESID 41 (A): -0.225 0.107 -2.210 -3.792 -3.515 ----- RESID 42 (R): 2.633 -0.393 -3.263 -1.763 -4.146 ----- RESID 43 (F): -3.982 0.405 -4.252 -6.108 -3.030 ----- RESID 44 (K): 1.022 -0.198 -1.522 -1.823 -2.800 ----- RESID 45 (G): 0.468 ----- -1.106 -3.767 ----- ----- RESID 46 (D): -4.995 0.034 -1.886 -3.149 -2.953 ----- RESID 47 (G): 0.505 ----- -2.800 -2.340 ----- ----- RESID 48 (V): -2.458 0.434 -1.611 -4.227 -3.307 ----- RESID 49 (K): 1.490 0.308 -2.971 -4.550 -2.500 ----- RESID 50 (Y): 1.472 -0.301 -3.181 -0.680 -3.198 ----- RESID 51 (K): -1.194 0.033 -4.081 -4.278 -3.250 ----- RESID 52 (A): -0.158 0.112 -3.249 -4.602 -3.347 ----- RESID 53 (K): -1.458 0.077 -4.323 -5.158 -3.790 ----- RESID 54 (L): -1.099 0.137 -4.881 -4.601 -2.819 ----- RESID 55 (I): -4.959 0.130 -3.332 -4.170 -4.075 ----- RESID 56 (G): 1.419 ----- -3.131 -3.133 ----- ----- RESID 57 (I): -1.154 0.039 -4.700 -3.644 -2.978 ----- DATA CS_STAT_INFO N RMS: 2.232 ppm Count: 32 Average Difference: 0.210 +/- 2.258 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 33 Average Difference: -0.185 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 3.104 ppm Count: 33 Average Difference: 2.911 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 3.925 ppm Count: 33 Average Difference: 3.763 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 3.338 ppm Count: 29 Average Difference: 3.238 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.840 0.323 RESID 25 (K): HA 4.432 4.432 4.197 0.235 RESID 25 (K): C 173.780 173.780 175.810 -2.030 RESID 25 (K): CA 52.743 52.743 56.642 -3.899 RESID 25 (K): CB 29.179 29.179 32.852 -3.673 RESID 26 (K): N 122.612 122.612 125.820 -3.208 RESID 26 (K): HA 4.283 4.283 4.045 0.238 RESID 26 (K): C 173.736 173.736 176.281 -2.545 RESID 26 (K): CA 52.621 52.621 56.816 -4.195 RESID 26 (K): CB 29.325 29.325 32.355 -3.030 RESID 27 (E): N 122.511 122.511 124.509 -1.998 RESID 27 (E): HA 4.268 4.268 4.082 0.186 RESID 27 (E): C 173.562 173.562 176.828 -3.266 RESID 27 (E): CA 52.535 52.535 56.403 -3.868 RESID 27 (E): CB 26.714 26.714 29.040 -2.326 RESID 28 (K): N 123.542 123.542 123.099 0.443 RESID 28 (K): HA 4.255 4.255 3.907 0.348 RESID 28 (K): C 173.649 173.649 177.232 -3.583 RESID 28 (K): CA 52.503 52.503 58.256 -5.753 RESID 28 (K): CB 29.336 29.336 32.445 -3.109 RESID 29 (K): N 123.541 123.541 118.505 5.036 RESID 29 (K): HA 4.261 4.261 4.130 0.131 RESID 29 (K): C 173.668 173.668 175.997 -2.329 RESID 29 (K): CA 52.457 52.457 56.877 -4.420 RESID 29 (K): CB 29.346 29.346 32.933 -3.587 RESID 30 (K): N 123.696 123.696 119.172 4.524 RESID 30 (K): HA 4.303 4.303 4.094 0.209 RESID 30 (K): C 174.004 174.004 177.520 -3.516 RESID 30 (K): CA 52.522 52.522 57.047 -4.525 RESID 30 (K): CB 29.553 29.553 32.388 -2.835 RESID 31 (G): N 110.736 110.736 112.248 -1.512 RESID 31 (G): C 168.877 168.877 173.840 -4.963 RESID 31 (G): CA 40.520 40.520 43.976 -3.456 RESID 32 (P): HA 4.402 4.402 4.450 -0.048 RESID 32 (P): C 174.308 174.308 176.798 -2.490 RESID 32 (P): CA 59.186 59.186 62.555 -3.369 RESID 32 (P): CB 28.434 28.434 32.640 -4.206 RESID 33 (E): N 121.419 121.419 117.562 3.857 RESID 33 (E): HA 4.262 4.262 4.172 0.090 RESID 33 (E): C 173.883 173.883 176.432 -2.549 RESID 33 (E): CA 52.751 52.751 56.697 -3.946 RESID 33 (E): CB 26.538 26.538 29.633 -3.095 RESID 34 (K): N 122.500 122.500 120.108 2.392 RESID 34 (K): HA 4.394 4.394 4.168 0.226 RESID 34 (K): C 174.352 174.352 175.935 -1.583 RESID 34 (K): CA 52.548 52.548 57.226 -4.678 RESID 34 (K): CB 29.297 29.297 33.053 -3.756 RESID 35 (T): N 116.471 116.471 111.013 5.458 RESID 35 (T): HA 4.151 4.151 2.574 1.577 RESID 35 (T): C 172.139 172.139 173.127 -0.988 RESID 35 (T): CA 60.091 60.091 61.879 -1.788 RESID 35 (T): CB 65.388 65.388 69.340 -3.952 RESID 36 (D): N 120.494 120.494 122.241 -1.747 RESID 36 (D): HA 4.412 4.412 4.780 -0.368 RESID 36 (D): C 173.604 173.604 178.192 -4.588 RESID 36 (D): CA 51.553 51.553 56.705 -5.152 RESID 36 (D): CB 35.813 35.813 41.342 -5.529 RESID 37 (E): N 120.459 120.459 119.516 0.943 RESID 37 (E): HA 4.094 4.094 4.190 -0.096 RESID 37 (E): C 174.696 174.696 178.490 -3.794 RESID 37 (E): CA 54.159 54.159 58.739 -4.580 RESID 37 (E): CB 25.855 25.855 29.499 -3.644 RESID 38 (Y): N 120.652 120.652 118.163 2.489 RESID 38 (Y): HA 4.400 4.400 4.411 -0.011 RESID 38 (Y): C 174.195 174.195 176.269 -2.074 RESID 38 (Y): CA 55.793 55.793 58.651 -2.858 RESID 38 (Y): CB 34.569 34.569 37.560 -2.991 RESID 39 (L): N 120.954 120.954 121.472 -0.518 RESID 39 (L): HA 3.952 3.952 3.748 0.204 RESID 39 (L): C 175.464 175.464 179.226 -3.762 RESID 39 (L): CA 53.934 53.934 58.134 -4.200 RESID 39 (L): CB 38.514 38.514 40.604 -2.090 RESID 40 (L): N 117.546 117.546 117.893 -0.347 RESID 40 (L): HA 4.084 4.084 3.408 0.676 RESID 40 (L): C 175.709 175.709 178.628 -2.919 RESID 40 (L): CA 53.513 53.513 57.238 -3.725 RESID 40 (L): CB 37.771 37.771 40.232 -2.461 RESID 41 (A): N 120.206 120.206 119.961 0.245 RESID 41 (A): HA 4.072 4.072 3.956 0.116 RESID 41 (A): C 177.428 177.428 179.741 -2.313 RESID 41 (A): CA 51.126 51.126 54.770 -3.644 RESID 41 (A): CB 14.780 14.780 18.252 -3.472 RESID 42 (R): N 117.440 117.440 115.403 2.037 RESID 42 (R): HA 4.056 4.056 4.301 -0.245 RESID 42 (R): C 174.758 174.758 177.851 -3.093 RESID 42 (R): CA 53.809 53.809 57.265 -3.456 RESID 42 (R): CB 25.921 25.921 30.569 -4.648 RESID 43 (F): N 117.423 117.423 121.114 -3.691 RESID 43 (F): HA 4.572 4.572 4.050 0.522 RESID 43 (F): C 173.259 173.259 177.174 -3.915 RESID 43 (F): CA 54.930 54.930 61.570 -6.640 RESID 43 (F): CB 35.522 35.522 38.468 -2.946 RESID 44 (K): N 119.081 119.081 117.988 1.093 RESID 44 (K): HA 4.074 4.074 4.224 -0.150 RESID 44 (K): C 174.903 174.903 176.661 -1.758 RESID 44 (K): CA 54.765 54.765 56.755 -1.990 RESID 44 (K): CB 28.883 28.883 31.263 -2.380 RESID 45 (G): N 108.400 108.400 108.125 0.275 RESID 45 (G): C 172.596 172.596 173.331 -0.735 RESID 45 (G): CA 42.389 42.389 45.953 -3.564 RESID 46 (D): N 120.595 120.595 123.686 -3.091 RESID 46 (D): HA 4.610 4.610 4.706 -0.096 RESID 46 (D): C 174.568 174.568 175.647 -1.079 RESID 46 (D): CA 51.540 51.540 53.956 -2.416 RESID 46 (D): CB 36.249 36.249 39.017 -2.768 RESID 47 (G): N 108.925 108.925 107.470 1.455 RESID 47 (G): C 172.152 172.152 174.120 -1.968 RESID 47 (G): CA 43.502 43.502 45.224 -1.722 RESID 48 (V): N 119.548 119.548 122.454 -2.906 RESID 48 (V): HA 3.764 3.764 3.348 0.416 RESID 48 (V): C 174.894 174.894 176.785 -1.891 RESID 48 (V): CA 61.430 61.430 64.490 -3.060 RESID 48 (V): CB 28.106 28.106 31.523 -3.417 RESID 49 (K): N 120.856 120.856 120.079 0.777 RESID 49 (K): HA 4.059 4.059 3.722 0.337 RESID 49 (K): C 175.545 175.545 178.609 -3.064 RESID 49 (K): CA 54.765 54.765 59.421 -4.656 RESID 49 (K): CB 28.675 28.675 31.114 -2.439 RESID 50 (Y): N 117.994 117.994 117.049 0.945 RESID 50 (Y): HA 4.376 4.376 4.683 -0.307 RESID 50 (Y): C 174.292 174.292 177.742 -3.450 RESID 50 (Y): CA 56.534 56.534 57.393 -0.859 RESID 50 (Y): CB 34.319 34.319 37.587 -3.268 RESID 51 (K): N 120.354 120.354 121.472 -1.118 RESID 51 (K): HA 3.932 3.932 3.971 -0.039 RESID 51 (K): C 174.680 174.680 178.926 -4.246 RESID 51 (K): CA 55.577 55.577 59.779 -4.202 RESID 51 (K): CB 28.509 28.509 31.908 -3.399 RESID 52 (A): N 120.186 120.186 120.756 -0.570 RESID 52 (A): HA 4.072 4.072 4.091 -0.019 RESID 52 (A): C 176.530 176.530 179.443 -2.913 RESID 52 (A): CA 50.718 50.718 55.085 -4.367 RESID 52 (A): CB 14.812 14.812 18.359 -3.547 RESID 53 (K): N 116.894 116.894 118.955 -2.061 RESID 53 (K): HA 4.126 4.126 3.959 0.167 RESID 53 (K): C 174.833 174.833 179.076 -4.243 RESID 53 (K): CA 53.962 53.962 59.373 -5.411 RESID 53 (K): CB 28.773 28.773 32.370 -3.597 RESID 54 (L): N 118.047 118.047 118.600 -0.553 RESID 54 (L): HA 4.181 4.181 4.033 0.148 RESID 54 (L): C 174.274 174.274 178.898 -4.624 RESID 54 (L): CA 52.844 52.844 57.278 -4.434 RESID 54 (L): CB 38.948 38.948 41.788 -2.840 RESID 55 (I): N 113.992 113.992 118.844 -4.852 RESID 55 (I): HA 4.190 4.190 4.068 0.122 RESID 55 (I): C 173.572 173.572 176.933 -3.361 RESID 55 (I): CA 57.711 57.711 61.570 -3.859 RESID 55 (I): CB 34.774 34.774 38.781 -4.007 RESID 56 (G): N 109.333 109.333 108.243 1.090 RESID 56 (G): C 171.340 171.340 174.664 -3.324 RESID 56 (G): CA 41.754 41.754 44.931 -3.177 RESID 57 (I): N 117.833 117.833 118.449 -0.616 RESID 57 (I): HA 4.199 4.199 4.143 0.056 RESID 57 (I): C 171.858 171.858 176.950 -5.092 RESID 57 (I): CA 57.508 57.508 61.419 -3.911 RESID 57 (I): CB 35.215 35.215 38.001 -2.786 N HA C CA CB H RESID 26 (K): -3.208 0.238 -2.545 -4.195 -3.030 ----- RESID 27 (E): -1.998 0.186 -3.266 -3.868 -2.326 ----- RESID 28 (K): 0.443 0.348 -3.583 -5.753 -3.109 ----- RESID 29 (K): 5.036 0.131 -2.329 -4.420 -3.587 ----- RESID 30 (K): 4.524 0.209 -3.516 -4.525 -2.835 ----- RESID 31 (G): -1.512 ----- -4.963 -3.456 ----- ----- RESID 32 (P): ----- -0.048 -2.490 -3.369 -4.206 ----- RESID 33 (E): 3.857 0.090 -2.549 -3.946 -3.095 ----- RESID 34 (K): 2.392 0.226 -1.583 -4.678 -3.756 ----- RESID 35 (T): 5.458 1.577 -0.988 -1.788 -3.952 ----- RESID 36 (D): -1.747 -0.368 -4.588 -5.152 -5.529 ----- RESID 37 (E): 0.943 -0.096 -3.794 -4.580 -3.644 ----- RESID 38 (Y): 2.489 -0.011 -2.074 -2.858 -2.991 ----- RESID 39 (L): -0.518 0.204 -3.762 -4.200 -2.090 ----- RESID 40 (L): -0.347 0.676 -2.919 -3.725 -2.461 ----- RESID 41 (A): 0.245 0.116 -2.313 -3.644 -3.472 ----- RESID 42 (R): 2.037 -0.245 -3.093 -3.456 -4.648 ----- RESID 43 (F): -3.691 0.522 -3.915 -6.640 -2.946 ----- RESID 44 (K): 1.093 -0.150 -1.758 -1.990 -2.380 ----- RESID 45 (G): 0.275 ----- -0.735 -3.564 ----- ----- RESID 46 (D): -3.091 -0.096 -1.079 -2.416 -2.768 ----- RESID 47 (G): 1.455 ----- -1.968 -1.722 ----- ----- RESID 48 (V): -2.906 0.416 -1.891 -3.060 -3.417 ----- RESID 49 (K): 0.777 0.337 -3.064 -4.656 -2.439 ----- RESID 50 (Y): 0.945 -0.307 -3.450 -0.859 -3.268 ----- RESID 51 (K): -1.118 -0.039 -4.246 -4.202 -3.399 ----- RESID 52 (A): -0.570 -0.019 -2.913 -4.367 -3.547 ----- RESID 53 (K): -2.061 0.167 -4.243 -5.411 -3.597 ----- RESID 54 (L): -0.553 0.148 -4.624 -4.434 -2.840 ----- RESID 55 (I): -4.852 0.122 -3.361 -3.859 -4.007 ----- RESID 56 (G): 1.090 ----- -3.324 -3.177 ----- ----- RESID 57 (I): -0.616 0.056 -5.092 -3.911 -2.786 ----- DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 32 Average Difference: -0.144 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 33 Average Difference: -0.167 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 3.177 ppm Count: 33 Average Difference: 2.971 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 3.987 ppm Count: 33 Average Difference: 3.812 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 3.382 ppm Count: 29 Average Difference: 3.303 +/- 0.740 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.381 0.782 RESID 25 (K): HA 4.432 4.432 4.004 0.428 RESID 25 (K): C 173.780 173.780 177.265 -3.485 RESID 25 (K): CA 52.743 52.743 57.706 -4.963 RESID 25 (K): CB 29.179 29.179 32.368 -3.189 RESID 26 (K): N 122.612 122.612 117.558 5.054 RESID 26 (K): HA 4.283 4.283 3.980 0.303 RESID 26 (K): C 173.736 173.736 175.601 -1.865 RESID 26 (K): CA 52.621 52.621 56.986 -4.365 RESID 26 (K): CB 29.325 29.325 32.687 -3.362 RESID 27 (E): N 122.511 122.511 120.673 1.838 RESID 27 (E): HA 4.268 4.268 4.190 0.078 RESID 27 (E): C 173.562 173.562 176.522 -2.960 RESID 27 (E): CA 52.535 52.535 57.555 -5.020 RESID 27 (E): CB 26.714 26.714 30.300 -3.586 RESID 28 (K): N 123.542 123.542 119.567 3.975 RESID 28 (K): HA 4.255 4.255 4.091 0.164 RESID 28 (K): C 173.649 173.649 176.869 -3.220 RESID 28 (K): CA 52.503 52.503 57.549 -5.046 RESID 28 (K): CB 29.336 29.336 32.787 -3.451 RESID 29 (K): N 123.541 123.541 122.274 1.267 RESID 29 (K): HA 4.261 4.261 4.051 0.210 RESID 29 (K): C 173.668 173.668 176.164 -2.496 RESID 29 (K): CA 52.457 52.457 56.698 -4.241 RESID 29 (K): CB 29.346 29.346 30.594 -1.248 RESID 30 (K): N 123.696 123.696 120.523 3.173 RESID 30 (K): HA 4.303 4.303 4.130 0.172 RESID 30 (K): C 174.004 174.004 177.304 -3.300 RESID 30 (K): CA 52.522 52.522 56.914 -4.392 RESID 30 (K): CB 29.553 29.553 32.660 -3.107 RESID 31 (G): N 110.736 110.736 109.960 0.776 RESID 31 (G): C 168.877 168.877 173.810 -4.933 RESID 31 (G): CA 40.520 40.520 44.122 -3.602 RESID 32 (P): HA 4.402 4.402 4.393 0.009 RESID 32 (P): C 174.308 174.308 176.358 -2.050 RESID 32 (P): CA 59.186 59.186 62.593 -3.407 RESID 32 (P): CB 28.434 28.434 32.462 -4.029 RESID 33 (E): N 121.419 121.419 116.239 5.180 RESID 33 (E): HA 4.262 4.262 4.237 0.025 RESID 33 (E): C 173.883 173.883 176.954 -3.071 RESID 33 (E): CA 52.751 52.751 56.928 -4.178 RESID 33 (E): CB 26.538 26.538 29.086 -2.548 RESID 34 (K): N 122.500 122.500 119.956 2.544 RESID 34 (K): HA 4.394 4.394 4.115 0.279 RESID 34 (K): C 174.352 174.352 175.747 -1.395 RESID 34 (K): CA 52.548 52.548 56.858 -4.310 RESID 34 (K): CB 29.297 29.297 33.065 -3.768 RESID 35 (T): N 116.471 116.471 109.153 7.318 RESID 35 (T): HA 4.151 4.151 2.401 1.750 RESID 35 (T): C 172.139 172.139 173.483 -1.344 RESID 35 (T): CA 60.091 60.091 62.543 -2.452 RESID 35 (T): CB 65.388 65.388 69.328 -3.940 RESID 36 (D): N 120.494 120.494 121.627 -1.133 RESID 36 (D): HA 4.412 4.412 4.760 -0.348 RESID 36 (D): C 173.604 173.604 178.090 -4.486 RESID 36 (D): CA 51.553 51.553 56.285 -4.732 RESID 36 (D): CB 35.813 35.813 40.973 -5.160 RESID 37 (E): N 120.459 120.459 119.497 0.962 RESID 37 (E): HA 4.094 4.094 4.177 -0.083 RESID 37 (E): C 174.696 174.696 178.585 -3.889 RESID 37 (E): CA 54.159 54.159 58.627 -4.468 RESID 37 (E): CB 25.855 25.855 29.203 -3.348 RESID 38 (Y): N 120.652 120.652 117.809 2.843 RESID 38 (Y): HA 4.400 4.400 4.431 -0.030 RESID 38 (Y): C 174.195 174.195 176.384 -2.189 RESID 38 (Y): CA 55.793 55.793 58.397 -2.604 RESID 38 (Y): CB 34.569 34.569 37.502 -2.933 RESID 39 (L): N 120.954 120.954 121.493 -0.539 RESID 39 (L): HA 3.952 3.952 3.692 0.260 RESID 39 (L): C 175.464 175.464 179.127 -3.663 RESID 39 (L): CA 53.934 53.934 58.059 -4.125 RESID 39 (L): CB 38.514 38.514 40.617 -2.103 RESID 40 (L): N 117.546 117.546 117.651 -0.105 RESID 40 (L): HA 4.084 4.084 3.364 0.720 RESID 40 (L): C 175.709 175.709 179.122 -3.413 RESID 40 (L): CA 53.513 53.513 57.269 -3.756 RESID 40 (L): CB 37.771 37.771 39.862 -2.091 RESID 41 (A): N 120.206 120.206 122.030 -1.824 RESID 41 (A): HA 4.072 4.072 3.996 0.076 RESID 41 (A): C 177.428 177.428 179.904 -2.476 RESID 41 (A): CA 51.126 51.126 54.983 -3.857 RESID 41 (A): CB 14.780 14.780 18.298 -3.518 RESID 42 (R): N 117.440 117.440 116.865 0.575 RESID 42 (R): HA 4.056 4.056 4.243 -0.187 RESID 42 (R): C 174.758 174.758 178.457 -3.699 RESID 42 (R): CA 53.809 53.809 56.519 -2.710 RESID 42 (R): CB 25.921 25.921 29.817 -3.896 RESID 43 (F): N 117.423 117.423 119.292 -1.869 RESID 43 (F): HA 4.572 4.572 4.119 0.453 RESID 43 (F): C 173.259 173.259 176.208 -2.949 RESID 43 (F): CA 54.930 54.930 60.825 -5.895 RESID 43 (F): CB 35.522 35.522 38.488 -2.966 RESID 44 (K): N 119.081 119.081 118.099 0.982 RESID 44 (K): HA 4.074 4.074 4.150 -0.076 RESID 44 (K): C 174.903 174.903 178.167 -3.264 RESID 44 (K): CA 54.765 54.765 56.346 -1.581 RESID 44 (K): CB 28.883 28.883 30.959 -2.076 RESID 45 (G): N 108.400 108.400 109.421 -1.021 RESID 45 (G): C 172.596 172.596 174.322 -1.726 RESID 45 (G): CA 42.389 42.389 46.116 -3.727 RESID 46 (D): N 120.595 120.595 123.081 -2.486 RESID 46 (D): HA 4.610 4.610 4.729 -0.119 RESID 46 (D): C 174.568 174.568 175.447 -0.879 RESID 46 (D): CA 51.540 51.540 53.510 -1.970 RESID 46 (D): CB 36.249 36.249 38.579 -2.330 RESID 47 (G): N 108.925 108.925 108.084 0.841 RESID 47 (G): C 172.152 172.152 174.252 -2.100 RESID 47 (G): CA 43.502 43.502 45.582 -2.080 RESID 48 (V): N 119.548 119.548 123.065 -3.517 RESID 48 (V): HA 3.764 3.764 3.545 0.219 RESID 48 (V): C 174.894 174.894 176.848 -1.954 RESID 48 (V): CA 61.430 61.430 64.569 -3.139 RESID 48 (V): CB 28.106 28.106 31.705 -3.599 RESID 49 (K): N 120.856 120.856 119.891 0.965 RESID 49 (K): HA 4.059 4.059 3.763 0.296 RESID 49 (K): C 175.545 175.545 178.667 -3.122 RESID 49 (K): CA 54.765 54.765 59.414 -4.649 RESID 49 (K): CB 28.675 28.675 31.195 -2.520 RESID 50 (Y): N 117.994 117.994 116.793 1.201 RESID 50 (Y): HA 4.376 4.376 4.746 -0.370 RESID 50 (Y): C 174.292 174.292 177.541 -3.249 RESID 50 (Y): CA 56.534 56.534 57.224 -0.690 RESID 50 (Y): CB 34.319 34.319 37.629 -3.310 RESID 51 (K): N 120.354 120.354 121.583 -1.229 RESID 51 (K): HA 3.932 3.932 3.956 -0.024 RESID 51 (K): C 174.680 174.680 178.947 -4.267 RESID 51 (K): CA 55.577 55.577 59.853 -4.277 RESID 51 (K): CB 28.509 28.509 31.787 -3.278 RESID 52 (A): N 120.186 120.186 120.914 -0.728 RESID 52 (A): HA 4.072 4.072 4.049 0.023 RESID 52 (A): C 176.530 176.530 179.595 -3.065 RESID 52 (A): CA 50.718 50.718 55.340 -4.622 RESID 52 (A): CB 14.812 14.812 18.226 -3.414 RESID 53 (K): N 116.894 116.894 119.057 -2.163 RESID 53 (K): HA 4.126 4.126 4.016 0.110 RESID 53 (K): C 174.833 174.833 179.287 -4.454 RESID 53 (K): CA 53.962 53.962 59.193 -5.231 RESID 53 (K): CB 28.773 28.773 32.429 -3.656 RESID 54 (L): N 118.047 118.047 118.870 -0.823 RESID 54 (L): HA 4.181 4.181 4.051 0.130 RESID 54 (L): C 174.274 174.274 178.957 -4.683 RESID 54 (L): CA 52.844 52.844 57.416 -4.572 RESID 54 (L): CB 38.948 38.948 41.772 -2.824 RESID 55 (I): N 113.992 113.992 118.696 -4.704 RESID 55 (I): HA 4.190 4.190 4.092 0.098 RESID 55 (I): C 173.572 173.572 176.976 -3.404 RESID 55 (I): CA 57.711 57.711 61.718 -4.008 RESID 55 (I): CB 34.774 34.774 38.715 -3.941 RESID 56 (G): N 109.333 109.333 107.909 1.424 RESID 56 (G): C 171.340 171.340 174.484 -3.144 RESID 56 (G): CA 41.754 41.754 44.881 -3.127 RESID 57 (I): N 117.833 117.833 119.040 -1.207 RESID 57 (I): HA 4.199 4.199 4.161 0.038 RESID 57 (I): C 171.858 171.858 176.653 -4.795 RESID 57 (I): CA 57.508 57.508 61.301 -3.793 RESID 57 (I): CB 35.215 35.215 38.167 -2.952 N HA C CA CB H RESID 26 (K): 5.054 0.303 -1.865 -4.365 -3.362 ----- RESID 27 (E): 1.838 0.078 -2.960 -5.020 -3.586 ----- RESID 28 (K): 3.975 0.164 -3.220 -5.046 -3.451 ----- RESID 29 (K): 1.267 0.210 -2.496 -4.241 -1.248 ----- RESID 30 (K): 3.173 0.172 -3.300 -4.392 -3.107 ----- RESID 31 (G): 0.776 ----- -4.933 -3.602 ----- ----- RESID 32 (P): ----- 0.009 -2.050 -3.407 -4.029 ----- RESID 33 (E): 5.180 0.025 -3.071 -4.178 -2.548 ----- RESID 34 (K): 2.544 0.279 -1.395 -4.310 -3.768 ----- RESID 35 (T): 7.318 1.750 -1.344 -2.452 -3.940 ----- RESID 36 (D): -1.133 -0.348 -4.486 -4.732 -5.160 ----- RESID 37 (E): 0.962 -0.083 -3.889 -4.468 -3.348 ----- RESID 38 (Y): 2.843 -0.030 -2.189 -2.604 -2.933 ----- RESID 39 (L): -0.539 0.260 -3.663 -4.125 -2.103 ----- RESID 40 (L): -0.105 0.720 -3.413 -3.756 -2.091 ----- RESID 41 (A): -1.824 0.076 -2.476 -3.857 -3.518 ----- RESID 42 (R): 0.575 -0.187 -3.699 -2.710 -3.896 ----- RESID 43 (F): -1.869 0.453 -2.949 -5.895 -2.966 ----- RESID 44 (K): 0.982 -0.076 -3.264 -1.581 -2.076 ----- RESID 45 (G): -1.021 ----- -1.726 -3.727 ----- ----- RESID 46 (D): -2.486 -0.119 -0.879 -1.970 -2.330 ----- RESID 47 (G): 0.841 ----- -2.100 -2.080 ----- ----- RESID 48 (V): -3.517 0.219 -1.954 -3.139 -3.599 ----- RESID 49 (K): 0.965 0.296 -3.122 -4.649 -2.520 ----- RESID 50 (Y): 1.201 -0.370 -3.249 -0.690 -3.310 ----- RESID 51 (K): -1.229 -0.024 -4.267 -4.277 -3.278 ----- RESID 52 (A): -0.728 0.023 -3.065 -4.622 -3.414 ----- RESID 53 (K): -2.163 0.110 -4.454 -5.231 -3.656 ----- RESID 54 (L): -0.823 0.130 -4.683 -4.572 -2.824 ----- RESID 55 (I): -4.704 0.098 -3.404 -4.008 -3.941 ----- RESID 56 (G): 1.424 ----- -3.144 -3.127 ----- ----- RESID 57 (I): -1.207 0.038 -4.795 -3.793 -2.952 ----- DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 32 Average Difference: -0.574 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 33 Average Difference: -0.163 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 3.229 ppm Count: 33 Average Difference: 3.060 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 3.970 ppm Count: 33 Average Difference: 3.806 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.267 ppm Count: 29 Average Difference: 3.177 +/- 0.772 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 121.062 2.101 RESID 25 (K): HA 4.432 4.432 4.035 0.397 RESID 25 (K): C 173.780 173.780 175.438 -1.658 RESID 25 (K): CA 52.743 52.743 56.975 -4.232 RESID 25 (K): CB 29.179 29.179 33.161 -3.982 RESID 26 (K): N 122.612 122.612 121.609 1.003 RESID 26 (K): HA 4.283 4.283 4.180 0.103 RESID 26 (K): C 173.736 173.736 176.323 -2.587 RESID 26 (K): CA 52.621 52.621 57.098 -4.477 RESID 26 (K): CB 29.325 29.325 32.722 -3.397 RESID 27 (E): N 122.511 122.511 118.702 3.809 RESID 27 (E): HA 4.268 4.268 3.960 0.308 RESID 27 (E): C 173.562 173.562 174.698 -1.136 RESID 27 (E): CA 52.535 52.535 57.038 -4.503 RESID 27 (E): CB 26.714 26.714 29.922 -3.208 RESID 28 (K): N 123.542 123.542 125.032 -1.490 RESID 28 (K): HA 4.255 4.255 4.082 0.173 RESID 28 (K): C 173.649 173.649 177.354 -3.705 RESID 28 (K): CA 52.503 52.503 57.011 -4.508 RESID 28 (K): CB 29.336 29.336 33.184 -3.848 RESID 29 (K): N 123.541 123.541 119.792 3.749 RESID 29 (K): HA 4.261 4.261 3.981 0.280 RESID 29 (K): C 173.668 173.668 176.399 -2.731 RESID 29 (K): CA 52.457 52.457 57.522 -5.065 RESID 29 (K): CB 29.346 29.346 32.990 -3.644 RESID 30 (K): N 123.696 123.696 120.948 2.748 RESID 30 (K): HA 4.303 4.303 4.018 0.285 RESID 30 (K): C 174.004 174.004 177.072 -3.068 RESID 30 (K): CA 52.522 52.522 57.088 -4.566 RESID 30 (K): CB 29.553 29.553 30.726 -1.173 RESID 31 (G): N 110.736 110.736 113.474 -2.738 RESID 31 (G): C 168.877 168.877 173.369 -4.492 RESID 31 (G): CA 40.520 40.520 44.195 -3.675 RESID 32 (P): HA 4.402 4.402 4.421 -0.019 RESID 32 (P): C 174.308 174.308 176.592 -2.284 RESID 32 (P): CA 59.186 59.186 62.659 -3.473 RESID 32 (P): CB 28.434 28.434 32.539 -4.105 RESID 33 (E): N 121.419 121.419 116.556 4.863 RESID 33 (E): HA 4.262 4.262 4.179 0.083 RESID 33 (E): C 173.883 173.883 176.590 -2.707 RESID 33 (E): CA 52.751 52.751 56.491 -3.740 RESID 33 (E): CB 26.538 26.538 29.659 -3.121 RESID 34 (K): N 122.500 122.500 120.693 1.807 RESID 34 (K): HA 4.394 4.394 4.167 0.227 RESID 34 (K): C 174.352 174.352 175.663 -1.311 RESID 34 (K): CA 52.548 52.548 57.544 -4.996 RESID 34 (K): CB 29.297 29.297 32.543 -3.246 RESID 35 (T): N 116.471 116.471 112.646 3.825 RESID 35 (T): HA 4.151 4.151 2.552 1.599 RESID 35 (T): C 172.139 172.139 173.214 -1.075 RESID 35 (T): CA 60.091 60.091 61.992 -1.901 RESID 35 (T): CB 65.388 65.388 69.741 -4.353 RESID 36 (D): N 120.494 120.494 121.523 -1.029 RESID 36 (D): HA 4.412 4.412 4.718 -0.306 RESID 36 (D): C 173.604 173.604 177.677 -4.073 RESID 36 (D): CA 51.553 51.553 56.087 -4.534 RESID 36 (D): CB 35.813 35.813 41.181 -5.368 RESID 37 (E): N 120.459 120.459 120.096 0.363 RESID 37 (E): HA 4.094 4.094 4.082 0.012 RESID 37 (E): C 174.696 174.696 177.712 -3.016 RESID 37 (E): CA 54.159 54.159 59.297 -5.138 RESID 37 (E): CB 25.855 25.855 29.285 -3.430 RESID 38 (Y): N 120.652 120.652 117.567 3.085 RESID 38 (Y): HA 4.400 4.400 4.395 0.005 RESID 38 (Y): C 174.195 174.195 175.970 -1.775 RESID 38 (Y): CA 55.793 55.793 57.029 -1.236 RESID 38 (Y): CB 34.569 34.569 37.694 -3.125 RESID 39 (L): N 120.954 120.954 121.506 -0.552 RESID 39 (L): HA 3.952 3.952 3.713 0.239 RESID 39 (L): C 175.464 175.464 178.922 -3.458 RESID 39 (L): CA 53.934 53.934 58.166 -4.232 RESID 39 (L): CB 38.514 38.514 40.674 -2.160 RESID 40 (L): N 117.546 117.546 116.577 0.969 RESID 40 (L): HA 4.084 4.084 2.918 1.166 RESID 40 (L): C 175.709 175.709 178.926 -3.217 RESID 40 (L): CA 53.513 53.513 56.942 -3.429 RESID 40 (L): CB 37.771 37.771 40.186 -2.415 RESID 41 (A): N 120.206 120.206 120.876 -0.670 RESID 41 (A): HA 4.072 4.072 3.925 0.147 RESID 41 (A): C 177.428 177.428 179.586 -2.158 RESID 41 (A): CA 51.126 51.126 54.653 -3.527 RESID 41 (A): CB 14.780 14.780 18.347 -3.567 RESID 42 (R): N 117.440 117.440 115.274 2.166 RESID 42 (R): HA 4.056 4.056 4.300 -0.244 RESID 42 (R): C 174.758 174.758 178.085 -3.327 RESID 42 (R): CA 53.809 53.809 57.150 -3.341 RESID 42 (R): CB 25.921 25.921 30.527 -4.606 RESID 43 (F): N 117.423 117.423 120.955 -3.532 RESID 43 (F): HA 4.572 4.572 4.168 0.404 RESID 43 (F): C 173.259 173.259 177.326 -4.067 RESID 43 (F): CA 54.930 54.930 60.911 -5.981 RESID 43 (F): CB 35.522 35.522 38.553 -3.031 RESID 44 (K): N 119.081 119.081 117.802 1.279 RESID 44 (K): HA 4.074 4.074 4.236 -0.162 RESID 44 (K): C 174.903 174.903 176.536 -1.633 RESID 44 (K): CA 54.765 54.765 56.680 -1.915 RESID 44 (K): CB 28.883 28.883 31.587 -2.704 RESID 45 (G): N 108.400 108.400 107.893 0.507 RESID 45 (G): C 172.596 172.596 173.773 -1.177 RESID 45 (G): CA 42.389 42.389 46.047 -3.658 RESID 46 (D): N 120.595 120.595 125.279 -4.684 RESID 46 (D): HA 4.610 4.610 4.608 0.002 RESID 46 (D): C 174.568 174.568 176.610 -2.042 RESID 46 (D): CA 51.540 51.540 54.457 -2.917 RESID 46 (D): CB 36.249 36.249 38.981 -2.732 RESID 47 (G): N 108.925 108.925 108.378 0.547 RESID 47 (G): C 172.152 172.152 174.915 -2.763 RESID 47 (G): CA 43.502 43.502 45.910 -2.408 RESID 48 (V): N 119.548 119.548 122.138 -2.590 RESID 48 (V): HA 3.764 3.764 3.338 0.426 RESID 48 (V): C 174.894 174.894 176.443 -1.549 RESID 48 (V): CA 61.430 61.430 65.673 -4.243 RESID 48 (V): CB 28.106 28.106 31.459 -3.353 RESID 49 (K): N 120.856 120.856 119.595 1.261 RESID 49 (K): HA 4.059 4.059 3.757 0.302 RESID 49 (K): C 175.545 175.545 178.393 -2.848 RESID 49 (K): CA 54.765 54.765 59.469 -4.704 RESID 49 (K): CB 28.675 28.675 30.934 -2.259 RESID 50 (Y): N 117.994 117.994 116.989 1.005 RESID 50 (Y): HA 4.376 4.376 4.594 -0.218 RESID 50 (Y): C 174.292 174.292 177.861 -3.569 RESID 50 (Y): CA 56.534 56.534 58.395 -1.861 RESID 50 (Y): CB 34.319 34.319 37.443 -3.124 RESID 51 (K): N 120.354 120.354 121.173 -0.819 RESID 51 (K): HA 3.932 3.932 3.973 -0.041 RESID 51 (K): C 174.680 174.680 179.028 -4.348 RESID 51 (K): CA 55.577 55.577 59.466 -3.889 RESID 51 (K): CB 28.509 28.509 31.865 -3.356 RESID 52 (A): N 120.186 120.186 121.195 -1.009 RESID 52 (A): HA 4.072 4.072 4.046 0.026 RESID 52 (A): C 176.530 176.530 179.747 -3.217 RESID 52 (A): CA 50.718 50.718 55.231 -4.513 RESID 52 (A): CB 14.812 14.812 18.288 -3.476 RESID 53 (K): N 116.894 116.894 118.473 -1.579 RESID 53 (K): HA 4.126 4.126 4.057 0.069 RESID 53 (K): C 174.833 174.833 178.734 -3.901 RESID 53 (K): CA 53.962 53.962 58.907 -4.945 RESID 53 (K): CB 28.773 28.773 32.537 -3.764 RESID 54 (L): N 118.047 118.047 118.234 -0.187 RESID 54 (L): HA 4.181 4.181 4.075 0.106 RESID 54 (L): C 174.274 174.274 178.987 -4.713 RESID 54 (L): CA 52.844 52.844 56.783 -3.939 RESID 54 (L): CB 38.948 38.948 41.914 -2.966 RESID 55 (I): N 113.992 113.992 118.531 -4.539 RESID 55 (I): HA 4.190 4.190 4.057 0.133 RESID 55 (I): C 173.572 173.572 176.831 -3.259 RESID 55 (I): CA 57.711 57.711 61.671 -3.960 RESID 55 (I): CB 34.774 34.774 38.382 -3.608 RESID 56 (G): N 109.333 109.333 108.672 0.661 RESID 56 (G): C 171.340 171.340 174.815 -3.475 RESID 56 (G): CA 41.754 41.754 45.098 -3.344 RESID 57 (I): N 117.833 117.833 118.825 -0.992 RESID 57 (I): HA 4.199 4.199 4.092 0.107 RESID 57 (I): C 171.858 171.858 177.281 -5.423 RESID 57 (I): CA 57.508 57.508 61.367 -3.859 RESID 57 (I): CB 35.215 35.215 37.988 -2.773 N HA C CA CB H RESID 26 (K): 1.003 0.103 -2.587 -4.477 -3.397 ----- RESID 27 (E): 3.809 0.308 -1.136 -4.503 -3.208 ----- RESID 28 (K): -1.490 0.173 -3.705 -4.508 -3.848 ----- RESID 29 (K): 3.749 0.280 -2.731 -5.065 -3.644 ----- RESID 30 (K): 2.748 0.285 -3.068 -4.566 -1.173 ----- RESID 31 (G): -2.738 ----- -4.492 -3.675 ----- ----- RESID 32 (P): ----- -0.019 -2.284 -3.473 -4.105 ----- RESID 33 (E): 4.863 0.083 -2.707 -3.740 -3.121 ----- RESID 34 (K): 1.807 0.227 -1.311 -4.996 -3.246 ----- RESID 35 (T): 3.825 1.599 -1.075 -1.901 -4.353 ----- RESID 36 (D): -1.029 -0.306 -4.073 -4.534 -5.368 ----- RESID 37 (E): 0.363 0.012 -3.016 -5.138 -3.430 ----- RESID 38 (Y): 3.085 0.005 -1.775 -1.236 -3.125 ----- RESID 39 (L): -0.552 0.239 -3.458 -4.232 -2.160 ----- RESID 40 (L): 0.969 1.166 -3.217 -3.429 -2.415 ----- RESID 41 (A): -0.670 0.147 -2.158 -3.527 -3.567 ----- RESID 42 (R): 2.166 -0.244 -3.327 -3.341 -4.606 ----- RESID 43 (F): -3.532 0.404 -4.067 -5.981 -3.031 ----- RESID 44 (K): 1.279 -0.162 -1.633 -1.915 -2.704 ----- RESID 45 (G): 0.507 ----- -1.177 -3.658 ----- ----- RESID 46 (D): -4.684 0.002 -2.042 -2.917 -2.732 ----- RESID 47 (G): 0.547 ----- -2.763 -2.408 ----- ----- RESID 48 (V): -2.590 0.426 -1.549 -4.243 -3.353 ----- RESID 49 (K): 1.261 0.302 -2.848 -4.704 -2.259 ----- RESID 50 (Y): 1.005 -0.218 -3.569 -1.861 -3.124 ----- RESID 51 (K): -0.819 -0.041 -4.348 -3.889 -3.356 ----- RESID 52 (A): -1.009 0.026 -3.217 -4.513 -3.476 ----- RESID 53 (K): -1.579 0.069 -3.901 -4.945 -3.764 ----- RESID 54 (L): -0.187 0.106 -4.713 -3.939 -2.966 ----- RESID 55 (I): -4.539 0.133 -3.259 -3.960 -3.608 ----- RESID 56 (G): 0.661 ----- -3.475 -3.344 ----- ----- RESID 57 (I): -0.992 0.107 -5.423 -3.859 -2.773 ----- DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 32 Average Difference: -0.292 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 33 Average Difference: -0.199 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 3.105 ppm Count: 33 Average Difference: 2.902 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 3.981 ppm Count: 33 Average Difference: 3.840 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 3.399 ppm Count: 29 Average Difference: 3.307 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 123.573 -0.410 RESID 25 (K): HA 4.432 4.432 4.191 0.241 RESID 25 (K): C 173.780 173.780 177.340 -3.560 RESID 25 (K): CA 52.743 52.743 56.727 -3.984 RESID 25 (K): CB 29.179 29.179 32.383 -3.204 RESID 26 (K): N 122.612 122.612 120.664 1.948 RESID 26 (K): HA 4.283 4.283 4.099 0.184 RESID 26 (K): C 173.736 173.736 176.605 -2.869 RESID 26 (K): CA 52.621 52.621 56.466 -3.845 RESID 26 (K): CB 29.325 29.325 32.919 -3.594 RESID 27 (E): N 122.511 122.511 121.001 1.510 RESID 27 (E): HA 4.268 4.268 4.066 0.202 RESID 27 (E): C 173.562 173.562 177.086 -3.524 RESID 27 (E): CA 52.535 52.535 57.200 -4.665 RESID 27 (E): CB 26.714 26.714 29.655 -2.941 RESID 28 (K): N 123.542 123.542 124.094 -0.552 RESID 28 (K): HA 4.255 4.255 4.125 0.130 RESID 28 (K): C 173.649 173.649 176.554 -2.905 RESID 28 (K): CA 52.503 52.503 56.270 -3.767 RESID 28 (K): CB 29.336 29.336 32.944 -3.608 RESID 29 (K): N 123.541 123.541 120.614 2.927 RESID 29 (K): HA 4.261 4.261 4.028 0.233 RESID 29 (K): C 173.668 173.668 176.813 -3.145 RESID 29 (K): CA 52.457 52.457 57.406 -4.949 RESID 29 (K): CB 29.346 29.346 32.718 -3.372 RESID 30 (K): N 123.696 123.696 118.621 5.075 RESID 30 (K): HA 4.303 4.303 4.040 0.263 RESID 30 (K): C 174.004 174.004 177.140 -3.136 RESID 30 (K): CA 52.522 52.522 57.747 -5.225 RESID 30 (K): CB 29.553 29.553 32.801 -3.248 RESID 31 (G): N 110.736 110.736 107.034 3.702 RESID 31 (G): C 168.877 168.877 172.150 -3.273 RESID 31 (G): CA 40.520 40.520 44.511 -3.991 RESID 32 (P): HA 4.402 4.402 4.577 -0.175 RESID 32 (P): C 174.308 174.308 176.623 -2.315 RESID 32 (P): CA 59.186 59.186 62.426 -3.240 RESID 32 (P): CB 28.434 28.434 32.786 -4.353 RESID 33 (E): N 121.419 121.419 118.294 3.125 RESID 33 (E): HA 4.262 4.262 4.301 -0.039 RESID 33 (E): C 173.883 173.883 176.516 -2.633 RESID 33 (E): CA 52.751 52.751 55.890 -3.139 RESID 33 (E): CB 26.538 26.538 30.006 -3.468 RESID 34 (K): N 122.500 122.500 120.804 1.696 RESID 34 (K): HA 4.394 4.394 4.141 0.253 RESID 34 (K): C 174.352 174.352 175.878 -1.526 RESID 34 (K): CA 52.548 52.548 57.431 -4.883 RESID 34 (K): CB 29.297 29.297 32.982 -3.685 RESID 35 (T): N 116.471 116.471 113.057 3.414 RESID 35 (T): HA 4.151 4.151 2.470 1.681 RESID 35 (T): C 172.139 172.139 172.954 -0.815 RESID 35 (T): CA 60.091 60.091 61.693 -1.602 RESID 35 (T): CB 65.388 65.388 69.427 -4.040 RESID 36 (D): N 120.494 120.494 121.520 -1.026 RESID 36 (D): HA 4.412 4.412 4.804 -0.392 RESID 36 (D): C 173.604 173.604 178.376 -4.772 RESID 36 (D): CA 51.553 51.553 55.433 -3.880 RESID 36 (D): CB 35.813 35.813 41.307 -5.494 RESID 37 (E): N 120.459 120.459 119.689 0.770 RESID 37 (E): HA 4.094 4.094 4.150 -0.056 RESID 37 (E): C 174.696 174.696 178.528 -3.832 RESID 37 (E): CA 54.159 54.159 58.796 -4.637 RESID 37 (E): CB 25.855 25.855 29.485 -3.631 RESID 38 (Y): N 120.652 120.652 118.023 2.629 RESID 38 (Y): HA 4.400 4.400 4.380 0.020 RESID 38 (Y): C 174.195 174.195 176.115 -1.920 RESID 38 (Y): CA 55.793 55.793 58.539 -2.746 RESID 38 (Y): CB 34.569 34.569 37.514 -2.945 RESID 39 (L): N 120.954 120.954 121.545 -0.591 RESID 39 (L): HA 3.952 3.952 3.667 0.285 RESID 39 (L): C 175.464 175.464 178.759 -3.295 RESID 39 (L): CA 53.934 53.934 58.095 -4.161 RESID 39 (L): CB 38.514 38.514 40.544 -2.030 RESID 40 (L): N 117.546 117.546 117.229 0.317 RESID 40 (L): HA 4.084 4.084 2.918 1.166 RESID 40 (L): C 175.709 175.709 178.730 -3.021 RESID 40 (L): CA 53.513 53.513 57.010 -3.497 RESID 40 (L): CB 37.771 37.771 40.211 -2.440 RESID 41 (A): N 120.206 120.206 120.689 -0.483 RESID 41 (A): HA 4.072 4.072 3.910 0.162 RESID 41 (A): C 177.428 177.428 179.712 -2.284 RESID 41 (A): CA 51.126 51.126 54.654 -3.528 RESID 41 (A): CB 14.780 14.780 18.253 -3.473 RESID 42 (R): N 117.440 117.440 115.596 1.844 RESID 42 (R): HA 4.056 4.056 4.320 -0.264 RESID 42 (R): C 174.758 174.758 178.264 -3.506 RESID 42 (R): CA 53.809 53.809 57.398 -3.589 RESID 42 (R): CB 25.921 25.921 30.494 -4.573 RESID 43 (F): N 117.423 117.423 120.554 -3.131 RESID 43 (F): HA 4.572 4.572 4.151 0.421 RESID 43 (F): C 173.259 173.259 177.001 -3.742 RESID 43 (F): CA 54.930 54.930 60.695 -5.765 RESID 43 (F): CB 35.522 35.522 38.408 -2.886 RESID 44 (K): N 119.081 119.081 117.335 1.746 RESID 44 (K): HA 4.074 4.074 4.247 -0.173 RESID 44 (K): C 174.903 174.903 178.717 -3.814 RESID 44 (K): CA 54.765 54.765 55.848 -1.083 RESID 44 (K): CB 28.883 28.883 31.190 -2.307 RESID 45 (G): N 108.400 108.400 109.761 -1.361 RESID 45 (G): C 172.596 172.596 174.494 -1.898 RESID 45 (G): CA 42.389 42.389 46.791 -4.402 RESID 46 (D): N 120.595 120.595 121.478 -0.883 RESID 46 (D): HA 4.610 4.610 4.712 -0.102 RESID 46 (D): C 174.568 174.568 174.650 -0.082 RESID 46 (D): CA 51.540 51.540 53.656 -2.116 RESID 46 (D): CB 36.249 36.249 38.529 -2.280 RESID 47 (G): N 108.925 108.925 107.393 1.532 RESID 47 (G): C 172.152 172.152 174.601 -2.449 RESID 47 (G): CA 43.502 43.502 45.714 -2.212 RESID 48 (V): N 119.548 119.548 123.203 -3.655 RESID 48 (V): HA 3.764 3.764 3.615 0.149 RESID 48 (V): C 174.894 174.894 176.562 -1.668 RESID 48 (V): CA 61.430 61.430 64.156 -2.726 RESID 48 (V): CB 28.106 28.106 31.734 -3.628 RESID 49 (K): N 120.856 120.856 120.287 0.569 RESID 49 (K): HA 4.059 4.059 3.773 0.286 RESID 49 (K): C 175.545 175.545 178.307 -2.762 RESID 49 (K): CA 54.765 54.765 59.536 -4.771 RESID 49 (K): CB 28.675 28.675 30.828 -2.153 RESID 50 (Y): N 117.994 117.994 117.038 0.956 RESID 50 (Y): HA 4.376 4.376 4.612 -0.236 RESID 50 (Y): C 174.292 174.292 177.506 -3.214 RESID 50 (Y): CA 56.534 56.534 57.698 -1.164 RESID 50 (Y): CB 34.319 34.319 37.342 -3.023 RESID 51 (K): N 120.354 120.354 121.432 -1.078 RESID 51 (K): HA 3.932 3.932 3.956 -0.024 RESID 51 (K): C 174.680 174.680 178.910 -4.230 RESID 51 (K): CA 55.577 55.577 59.431 -3.854 RESID 51 (K): CB 28.509 28.509 31.789 -3.280 RESID 52 (A): N 120.186 120.186 121.053 -0.867 RESID 52 (A): HA 4.072 4.072 3.995 0.077 RESID 52 (A): C 176.530 176.530 179.765 -3.235 RESID 52 (A): CA 50.718 50.718 55.416 -4.698 RESID 52 (A): CB 14.812 14.812 18.181 -3.369 RESID 53 (K): N 116.894 116.894 118.650 -1.756 RESID 53 (K): HA 4.126 4.126 4.013 0.113 RESID 53 (K): C 174.833 174.833 179.043 -4.210 RESID 53 (K): CA 53.962 53.962 59.268 -5.306 RESID 53 (K): CB 28.773 28.773 32.541 -3.768 RESID 54 (L): N 118.047 118.047 118.396 -0.349 RESID 54 (L): HA 4.181 4.181 4.043 0.138 RESID 54 (L): C 174.274 174.274 179.199 -4.925 RESID 54 (L): CA 52.844 52.844 57.208 -4.364 RESID 54 (L): CB 38.948 38.948 41.861 -2.913 RESID 55 (I): N 113.992 113.992 118.037 -4.045 RESID 55 (I): HA 4.190 4.190 4.026 0.164 RESID 55 (I): C 173.572 173.572 177.230 -3.658 RESID 55 (I): CA 57.711 57.711 61.281 -3.570 RESID 55 (I): CB 34.774 34.774 38.843 -4.069 RESID 56 (G): N 109.333 109.333 108.426 0.907 RESID 56 (G): C 171.340 171.340 175.255 -3.915 RESID 56 (G): CA 41.754 41.754 46.095 -4.341 RESID 57 (I): N 117.833 117.833 118.137 -0.304 RESID 57 (I): HA 4.199 4.199 3.958 0.241 RESID 57 (I): C 171.858 171.858 177.428 -5.570 RESID 57 (I): CA 57.508 57.508 61.047 -3.539 RESID 57 (I): CB 35.215 35.215 37.906 -2.691 N HA C CA CB H RESID 26 (K): 1.948 0.184 -2.869 -3.845 -3.594 ----- RESID 27 (E): 1.510 0.202 -3.524 -4.665 -2.941 ----- RESID 28 (K): -0.552 0.130 -2.905 -3.767 -3.608 ----- RESID 29 (K): 2.927 0.233 -3.145 -4.949 -3.372 ----- RESID 30 (K): 5.075 0.263 -3.136 -5.225 -3.248 ----- RESID 31 (G): 3.702 ----- -3.273 -3.991 ----- ----- RESID 32 (P): ----- -0.175 -2.315 -3.240 -4.353 ----- RESID 33 (E): 3.125 -0.039 -2.633 -3.139 -3.468 ----- RESID 34 (K): 1.696 0.253 -1.526 -4.883 -3.685 ----- RESID 35 (T): 3.414 1.681 -0.815 -1.602 -4.040 ----- RESID 36 (D): -1.026 -0.392 -4.772 -3.880 -5.494 ----- RESID 37 (E): 0.770 -0.056 -3.832 -4.637 -3.631 ----- RESID 38 (Y): 2.629 0.020 -1.920 -2.746 -2.945 ----- RESID 39 (L): -0.591 0.285 -3.295 -4.161 -2.030 ----- RESID 40 (L): 0.317 1.166 -3.021 -3.497 -2.440 ----- RESID 41 (A): -0.483 0.162 -2.284 -3.528 -3.473 ----- RESID 42 (R): 1.844 -0.264 -3.506 -3.589 -4.573 ----- RESID 43 (F): -3.131 0.421 -3.742 -5.765 -2.886 ----- RESID 44 (K): 1.746 -0.173 -3.814 -1.083 -2.307 ----- RESID 45 (G): -1.361 ----- -1.898 -4.402 ----- ----- RESID 46 (D): -0.883 -0.102 -0.082 -2.116 -2.280 ----- RESID 47 (G): 1.532 ----- -2.449 -2.212 ----- ----- RESID 48 (V): -3.655 0.149 -1.668 -2.726 -3.628 ----- RESID 49 (K): 0.569 0.286 -2.762 -4.771 -2.153 ----- RESID 50 (Y): 0.956 -0.236 -3.214 -1.164 -3.023 ----- RESID 51 (K): -1.078 -0.024 -4.230 -3.854 -3.280 ----- RESID 52 (A): -0.867 0.077 -3.235 -4.698 -3.369 ----- RESID 53 (K): -1.756 0.113 -4.210 -5.306 -3.768 ----- RESID 54 (L): -0.349 0.138 -4.925 -4.364 -2.913 ----- RESID 55 (I): -4.045 0.164 -3.658 -3.570 -4.069 ----- RESID 56 (G): 0.907 ----- -3.915 -4.341 ----- ----- RESID 57 (I): -0.304 0.241 -5.570 -3.539 -2.691 ----- DATA CS_STAT_INFO N RMS: 2.138 ppm Count: 32 Average Difference: -0.443 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 33 Average Difference: -0.177 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 3.280 ppm Count: 33 Average Difference: 3.082 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 3.904 ppm Count: 33 Average Difference: 3.734 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 3.409 ppm Count: 29 Average Difference: 3.326 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 121.046 2.117 RESID 25 (K): HA 4.432 4.432 3.925 0.507 RESID 25 (K): C 173.780 173.780 175.764 -1.984 RESID 25 (K): CA 52.743 52.743 58.201 -5.458 RESID 25 (K): CB 29.179 29.179 32.114 -2.935 RESID 26 (K): N 122.612 122.612 120.317 2.295 RESID 26 (K): HA 4.283 4.283 4.578 -0.295 RESID 26 (K): C 173.736 173.736 174.967 -1.231 RESID 26 (K): CA 52.621 52.621 55.853 -3.232 RESID 26 (K): CB 29.325 29.325 34.548 -5.223 RESID 27 (E): N 122.511 122.511 121.373 1.138 RESID 27 (E): HA 4.268 4.268 4.241 0.027 RESID 27 (E): C 173.562 173.562 175.346 -1.784 RESID 27 (E): CA 52.535 52.535 57.385 -4.850 RESID 27 (E): CB 26.714 26.714 30.838 -4.124 RESID 28 (K): N 123.542 123.542 122.132 1.410 RESID 28 (K): HA 4.255 4.255 4.138 0.117 RESID 28 (K): C 173.649 173.649 176.042 -2.393 RESID 28 (K): CA 52.503 52.503 56.863 -4.360 RESID 28 (K): CB 29.336 29.336 33.023 -3.687 RESID 29 (K): N 123.541 123.541 122.884 0.657 RESID 29 (K): HA 4.261 4.261 3.997 0.264 RESID 29 (K): C 173.668 173.668 176.867 -3.199 RESID 29 (K): CA 52.457 52.457 57.347 -4.890 RESID 29 (K): CB 29.346 29.346 32.882 -3.536 RESID 30 (K): N 123.696 123.696 125.160 -1.464 RESID 30 (K): HA 4.303 4.303 4.106 0.197 RESID 30 (K): C 174.004 174.004 177.562 -3.558 RESID 30 (K): CA 52.522 52.522 56.998 -4.476 RESID 30 (K): CB 29.553 29.553 32.303 -2.750 RESID 31 (G): N 110.736 110.736 113.546 -2.810 RESID 31 (G): C 168.877 168.877 173.769 -4.892 RESID 31 (G): CA 40.520 40.520 44.174 -3.654 RESID 32 (P): HA 4.402 4.402 4.412 -0.010 RESID 32 (P): C 174.308 174.308 176.429 -2.121 RESID 32 (P): CA 59.186 59.186 62.591 -3.405 RESID 32 (P): CB 28.434 28.434 32.501 -4.066 RESID 33 (E): N 121.419 121.419 118.088 3.331 RESID 33 (E): HA 4.262 4.262 4.210 0.052 RESID 33 (E): C 173.883 173.883 176.622 -2.739 RESID 33 (E): CA 52.751 52.751 56.331 -3.580 RESID 33 (E): CB 26.538 26.538 29.321 -2.783 RESID 34 (K): N 122.500 122.500 119.222 3.278 RESID 34 (K): HA 4.394 4.394 4.136 0.258 RESID 34 (K): C 174.352 174.352 175.950 -1.598 RESID 34 (K): CA 52.548 52.548 57.179 -4.631 RESID 34 (K): CB 29.297 29.297 32.994 -3.697 RESID 35 (T): N 116.471 116.471 111.978 4.493 RESID 35 (T): HA 4.151 4.151 2.580 1.571 RESID 35 (T): C 172.139 172.139 173.380 -1.241 RESID 35 (T): CA 60.091 60.091 61.720 -1.629 RESID 35 (T): CB 65.388 65.388 69.356 -3.968 RESID 36 (D): N 120.494 120.494 120.712 -0.218 RESID 36 (D): HA 4.412 4.412 4.635 -0.223 RESID 36 (D): C 173.604 173.604 177.819 -4.215 RESID 36 (D): CA 51.553 51.553 56.417 -4.864 RESID 36 (D): CB 35.813 35.813 40.914 -5.101 RESID 37 (E): N 120.459 120.459 120.748 -0.289 RESID 37 (E): HA 4.094 4.094 4.115 -0.021 RESID 37 (E): C 174.696 174.696 178.376 -3.680 RESID 37 (E): CA 54.159 54.159 59.043 -4.884 RESID 37 (E): CB 25.855 25.855 29.421 -3.566 RESID 38 (Y): N 120.652 120.652 118.078 2.574 RESID 38 (Y): HA 4.400 4.400 4.433 -0.033 RESID 38 (Y): C 174.195 174.195 176.358 -2.163 RESID 38 (Y): CA 55.793 55.793 58.325 -2.532 RESID 38 (Y): CB 34.569 34.569 37.470 -2.901 RESID 39 (L): N 120.954 120.954 122.082 -1.128 RESID 39 (L): HA 3.952 3.952 3.817 0.135 RESID 39 (L): C 175.464 175.464 178.873 -3.409 RESID 39 (L): CA 53.934 53.934 57.932 -3.998 RESID 39 (L): CB 38.514 38.514 40.673 -2.159 RESID 40 (L): N 117.546 117.546 116.377 1.169 RESID 40 (L): HA 4.084 4.084 3.057 1.027 RESID 40 (L): C 175.709 175.709 179.081 -3.372 RESID 40 (L): CA 53.513 53.513 57.117 -3.604 RESID 40 (L): CB 37.771 37.771 40.144 -2.373 RESID 41 (A): N 120.206 120.206 120.646 -0.440 RESID 41 (A): HA 4.072 4.072 3.953 0.119 RESID 41 (A): C 177.428 177.428 180.112 -2.684 RESID 41 (A): CA 51.126 51.126 54.968 -3.842 RESID 41 (A): CB 14.780 14.780 18.210 -3.430 RESID 42 (R): N 117.440 117.440 117.060 0.380 RESID 42 (R): HA 4.056 4.056 4.341 -0.285 RESID 42 (R): C 174.758 174.758 178.434 -3.676 RESID 42 (R): CA 53.809 53.809 55.841 -2.032 RESID 42 (R): CB 25.921 25.921 29.739 -3.818 RESID 43 (F): N 117.423 117.423 120.650 -3.227 RESID 43 (F): HA 4.572 4.572 4.196 0.376 RESID 43 (F): C 173.259 173.259 177.682 -4.423 RESID 43 (F): CA 54.930 54.930 60.499 -5.569 RESID 43 (F): CB 35.522 35.522 38.334 -2.812 RESID 44 (K): N 119.081 119.081 118.357 0.724 RESID 44 (K): HA 4.074 4.074 4.176 -0.102 RESID 44 (K): C 174.903 174.903 176.808 -1.905 RESID 44 (K): CA 54.765 54.765 56.920 -2.155 RESID 44 (K): CB 28.883 28.883 31.053 -2.170 RESID 45 (G): N 108.400 108.400 108.213 0.187 RESID 45 (G): C 172.596 172.596 173.839 -1.243 RESID 45 (G): CA 42.389 42.389 45.099 -2.710 RESID 46 (D): N 120.595 120.595 122.830 -2.235 RESID 46 (D): HA 4.610 4.610 4.646 -0.036 RESID 46 (D): C 174.568 174.568 176.749 -2.181 RESID 46 (D): CA 51.540 51.540 53.700 -2.160 RESID 46 (D): CB 36.249 36.249 39.190 -2.941 RESID 47 (G): N 108.925 108.925 108.155 0.770 RESID 47 (G): C 172.152 172.152 174.799 -2.647 RESID 47 (G): CA 43.502 43.502 45.549 -2.047 RESID 48 (V): N 119.548 119.548 122.207 -2.659 RESID 48 (V): HA 3.764 3.764 3.358 0.406 RESID 48 (V): C 174.894 174.894 176.610 -1.716 RESID 48 (V): CA 61.430 61.430 65.710 -4.280 RESID 48 (V): CB 28.106 28.106 31.452 -3.346 RESID 49 (K): N 120.856 120.856 119.364 1.492 RESID 49 (K): HA 4.059 4.059 3.755 0.304 RESID 49 (K): C 175.545 175.545 178.560 -3.015 RESID 49 (K): CA 54.765 54.765 59.273 -4.508 RESID 49 (K): CB 28.675 28.675 31.200 -2.525 RESID 50 (Y): N 117.994 117.994 116.843 1.151 RESID 50 (Y): HA 4.376 4.376 4.676 -0.300 RESID 50 (Y): C 174.292 174.292 177.444 -3.152 RESID 50 (Y): CA 56.534 56.534 57.337 -0.803 RESID 50 (Y): CB 34.319 34.319 37.559 -3.240 RESID 51 (K): N 120.354 120.354 121.388 -1.034 RESID 51 (K): HA 3.932 3.932 3.857 0.075 RESID 51 (K): C 174.680 174.680 178.801 -4.121 RESID 51 (K): CA 55.577 55.577 59.704 -4.127 RESID 51 (K): CB 28.509 28.509 31.632 -3.123 RESID 52 (A): N 120.186 120.186 120.668 -0.482 RESID 52 (A): HA 4.072 4.072 3.969 0.103 RESID 52 (A): C 176.530 176.530 179.720 -3.190 RESID 52 (A): CA 50.718 50.718 55.391 -4.673 RESID 52 (A): CB 14.812 14.812 18.117 -3.305 RESID 53 (K): N 116.894 116.894 118.580 -1.686 RESID 53 (K): HA 4.126 4.126 4.017 0.109 RESID 53 (K): C 174.833 174.833 179.142 -4.309 RESID 53 (K): CA 53.962 53.962 59.135 -5.173 RESID 53 (K): CB 28.773 28.773 32.484 -3.711 RESID 54 (L): N 118.047 118.047 118.600 -0.553 RESID 54 (L): HA 4.181 4.181 4.037 0.144 RESID 54 (L): C 174.274 174.274 179.212 -4.938 RESID 54 (L): CA 52.844 52.844 57.259 -4.415 RESID 54 (L): CB 38.948 38.948 41.830 -2.882 RESID 55 (I): N 113.992 113.992 118.061 -4.069 RESID 55 (I): HA 4.190 4.190 4.041 0.149 RESID 55 (I): C 173.572 173.572 177.203 -3.631 RESID 55 (I): CA 57.711 57.711 61.253 -3.542 RESID 55 (I): CB 34.774 34.774 38.867 -4.093 RESID 56 (G): N 109.333 109.333 108.319 1.014 RESID 56 (G): C 171.340 171.340 175.242 -3.902 RESID 56 (G): CA 41.754 41.754 46.261 -4.507 RESID 57 (I): N 117.833 117.833 117.650 0.183 RESID 57 (I): HA 4.199 4.199 3.983 0.216 RESID 57 (I): C 171.858 171.858 177.347 -5.489 RESID 57 (I): CA 57.508 57.508 61.117 -3.609 RESID 57 (I): CB 35.215 35.215 37.933 -2.718 N HA C CA CB H RESID 26 (K): 2.295 -0.295 -1.231 -3.232 -5.223 ----- RESID 27 (E): 1.138 0.027 -1.784 -4.850 -4.124 ----- RESID 28 (K): 1.410 0.117 -2.393 -4.360 -3.687 ----- RESID 29 (K): 0.657 0.264 -3.199 -4.890 -3.536 ----- RESID 30 (K): -1.464 0.197 -3.558 -4.476 -2.750 ----- RESID 31 (G): -2.810 ----- -4.892 -3.654 ----- ----- RESID 32 (P): ----- -0.010 -2.121 -3.405 -4.066 ----- RESID 33 (E): 3.331 0.052 -2.739 -3.580 -2.783 ----- RESID 34 (K): 3.278 0.258 -1.598 -4.631 -3.697 ----- RESID 35 (T): 4.493 1.571 -1.241 -1.629 -3.968 ----- RESID 36 (D): -0.218 -0.223 -4.215 -4.864 -5.101 ----- RESID 37 (E): -0.289 -0.021 -3.680 -4.884 -3.566 ----- RESID 38 (Y): 2.574 -0.033 -2.163 -2.532 -2.901 ----- RESID 39 (L): -1.128 0.135 -3.409 -3.998 -2.159 ----- RESID 40 (L): 1.169 1.027 -3.372 -3.604 -2.373 ----- RESID 41 (A): -0.440 0.119 -2.684 -3.842 -3.430 ----- RESID 42 (R): 0.380 -0.285 -3.676 -2.032 -3.818 ----- RESID 43 (F): -3.227 0.376 -4.423 -5.569 -2.812 ----- RESID 44 (K): 0.724 -0.102 -1.905 -2.155 -2.170 ----- RESID 45 (G): 0.187 ----- -1.243 -2.710 ----- ----- RESID 46 (D): -2.235 -0.036 -2.181 -2.160 -2.941 ----- RESID 47 (G): 0.770 ----- -2.647 -2.047 ----- ----- RESID 48 (V): -2.659 0.406 -1.716 -4.280 -3.346 ----- RESID 49 (K): 1.492 0.304 -3.015 -4.508 -2.525 ----- RESID 50 (Y): 1.151 -0.300 -3.152 -0.803 -3.240 ----- RESID 51 (K): -1.034 0.075 -4.121 -4.127 -3.123 ----- RESID 52 (A): -0.482 0.103 -3.190 -4.673 -3.305 ----- RESID 53 (K): -1.686 0.109 -4.309 -5.173 -3.711 ----- RESID 54 (L): -0.553 0.144 -4.938 -4.415 -2.882 ----- RESID 55 (I): -4.069 0.149 -3.631 -3.542 -4.093 ----- RESID 56 (G): 1.014 ----- -3.902 -4.507 ----- ----- RESID 57 (I): 0.183 0.216 -5.489 -3.609 -2.718 ----- DATA CS_STAT_INFO N RMS: 1.973 ppm Count: 32 Average Difference: -0.190 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 33 Average Difference: -0.176 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 3.229 ppm Count: 33 Average Difference: 3.024 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 3.941 ppm Count: 33 Average Difference: 3.764 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 3.425 ppm Count: 29 Average Difference: 3.344 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.156 1.007 RESID 25 (K): HA 4.432 4.432 4.156 0.276 RESID 25 (K): C 173.780 173.780 177.056 -3.276 RESID 25 (K): CA 52.743 52.743 57.671 -4.928 RESID 25 (K): CB 29.179 29.179 32.788 -3.609 RESID 26 (K): N 122.612 122.612 117.961 4.651 RESID 26 (K): HA 4.283 4.283 4.109 0.174 RESID 26 (K): C 173.736 173.736 176.365 -2.629 RESID 26 (K): CA 52.621 52.621 56.730 -4.109 RESID 26 (K): CB 29.325 29.325 31.503 -2.178 RESID 27 (E): N 122.511 122.511 115.544 6.967 RESID 27 (E): HA 4.268 4.268 3.979 0.289 RESID 27 (E): C 173.562 173.562 177.092 -3.530 RESID 27 (E): CA 52.535 52.535 58.389 -5.854 RESID 27 (E): CB 26.714 26.714 29.545 -2.831 RESID 28 (K): N 123.542 123.542 121.405 2.137 RESID 28 (K): HA 4.255 4.255 4.158 0.097 RESID 28 (K): C 173.649 173.649 176.515 -2.866 RESID 28 (K): CA 52.503 52.503 56.623 -4.120 RESID 28 (K): CB 29.336 29.336 32.498 -3.162 RESID 29 (K): N 123.541 123.541 122.816 0.725 RESID 29 (K): HA 4.261 4.261 3.942 0.319 RESID 29 (K): C 173.668 173.668 176.743 -3.075 RESID 29 (K): CA 52.457 52.457 57.373 -4.916 RESID 29 (K): CB 29.346 29.346 31.358 -2.013 RESID 30 (K): N 123.696 123.696 122.550 1.146 RESID 30 (K): HA 4.303 4.303 4.208 0.095 RESID 30 (K): C 174.004 174.004 177.083 -3.079 RESID 30 (K): CA 52.522 52.522 56.534 -4.012 RESID 30 (K): CB 29.553 29.553 30.637 -1.084 RESID 31 (G): N 110.736 110.736 112.026 -1.290 RESID 31 (G): C 168.877 168.877 173.208 -4.331 RESID 31 (G): CA 40.520 40.520 44.755 -4.235 RESID 32 (P): HA 4.402 4.402 4.467 -0.065 RESID 32 (P): C 174.308 174.308 176.316 -2.008 RESID 32 (P): CA 59.186 59.186 62.469 -3.283 RESID 32 (P): CB 28.434 28.434 32.120 -3.686 RESID 33 (E): N 121.419 121.419 116.744 4.675 RESID 33 (E): HA 4.262 4.262 4.089 0.173 RESID 33 (E): C 173.883 173.883 176.348 -2.465 RESID 33 (E): CA 52.751 52.751 56.904 -4.153 RESID 33 (E): CB 26.538 26.538 29.410 -2.872 RESID 34 (K): N 122.500 122.500 119.106 3.394 RESID 34 (K): HA 4.394 4.394 4.099 0.295 RESID 34 (K): C 174.352 174.352 175.636 -1.284 RESID 34 (K): CA 52.548 52.548 57.375 -4.827 RESID 34 (K): CB 29.297 29.297 33.017 -3.720 RESID 35 (T): N 116.471 116.471 111.311 5.160 RESID 35 (T): HA 4.151 4.151 2.438 1.713 RESID 35 (T): C 172.139 172.139 173.109 -0.970 RESID 35 (T): CA 60.091 60.091 62.374 -2.283 RESID 35 (T): CB 65.388 65.388 69.156 -3.768 RESID 36 (D): N 120.494 120.494 121.652 -1.158 RESID 36 (D): HA 4.412 4.412 4.701 -0.289 RESID 36 (D): C 173.604 173.604 178.270 -4.666 RESID 36 (D): CA 51.553 51.553 55.587 -4.034 RESID 36 (D): CB 35.813 35.813 41.082 -5.269 RESID 37 (E): N 120.459 120.459 119.247 1.212 RESID 37 (E): HA 4.094 4.094 4.175 -0.081 RESID 37 (E): C 174.696 174.696 178.572 -3.876 RESID 37 (E): CA 54.159 54.159 58.736 -4.577 RESID 37 (E): CB 25.855 25.855 29.233 -3.378 RESID 38 (Y): N 120.652 120.652 118.131 2.521 RESID 38 (Y): HA 4.400 4.400 4.432 -0.032 RESID 38 (Y): C 174.195 174.195 176.358 -2.163 RESID 38 (Y): CA 55.793 55.793 58.522 -2.729 RESID 38 (Y): CB 34.569 34.569 37.511 -2.942 RESID 39 (L): N 120.954 120.954 121.492 -0.538 RESID 39 (L): HA 3.952 3.952 3.705 0.247 RESID 39 (L): C 175.464 175.464 179.115 -3.651 RESID 39 (L): CA 53.934 53.934 57.928 -3.994 RESID 39 (L): CB 38.514 38.514 40.576 -2.062 RESID 40 (L): N 117.546 117.546 116.754 0.792 RESID 40 (L): HA 4.084 4.084 3.184 0.900 RESID 40 (L): C 175.709 175.709 179.041 -3.332 RESID 40 (L): CA 53.513 53.513 56.774 -3.261 RESID 40 (L): CB 37.771 37.771 40.160 -2.389 RESID 41 (A): N 120.206 120.206 120.626 -0.420 RESID 41 (A): HA 4.072 4.072 3.972 0.100 RESID 41 (A): C 177.428 177.428 179.663 -2.235 RESID 41 (A): CA 51.126 51.126 54.840 -3.714 RESID 41 (A): CB 14.780 14.780 18.262 -3.482 RESID 42 (R): N 117.440 117.440 115.994 1.446 RESID 42 (R): HA 4.056 4.056 4.398 -0.342 RESID 42 (R): C 174.758 174.758 178.185 -3.427 RESID 42 (R): CA 53.809 53.809 56.350 -2.541 RESID 42 (R): CB 25.921 25.921 30.255 -4.334 RESID 43 (F): N 117.423 117.423 121.439 -4.016 RESID 43 (F): HA 4.572 4.572 4.209 0.363 RESID 43 (F): C 173.259 173.259 177.746 -4.487 RESID 43 (F): CA 54.930 54.930 61.123 -6.193 RESID 43 (F): CB 35.522 35.522 38.457 -2.935 RESID 44 (K): N 119.081 119.081 117.408 1.673 RESID 44 (K): HA 4.074 4.074 4.227 -0.153 RESID 44 (K): C 174.903 174.903 177.215 -2.312 RESID 44 (K): CA 54.765 54.765 56.352 -1.587 RESID 44 (K): CB 28.883 28.883 31.221 -2.338 RESID 45 (G): N 108.400 108.400 108.605 -0.205 RESID 45 (G): C 172.596 172.596 174.294 -1.698 RESID 45 (G): CA 42.389 42.389 45.036 -2.647 RESID 46 (D): N 120.595 120.595 122.588 -1.993 RESID 46 (D): HA 4.610 4.610 4.637 -0.027 RESID 46 (D): C 174.568 174.568 176.923 -2.355 RESID 46 (D): CA 51.540 51.540 54.539 -2.999 RESID 46 (D): CB 36.249 36.249 39.868 -3.619 RESID 47 (G): N 108.925 108.925 108.472 0.453 RESID 47 (G): C 172.152 172.152 174.729 -2.577 RESID 47 (G): CA 43.502 43.502 45.681 -2.179 RESID 48 (V): N 119.548 119.548 121.738 -2.190 RESID 48 (V): HA 3.764 3.764 3.331 0.433 RESID 48 (V): C 174.894 174.894 176.550 -1.656 RESID 48 (V): CA 61.430 61.430 65.953 -4.523 RESID 48 (V): CB 28.106 28.106 31.651 -3.545 RESID 49 (K): N 120.856 120.856 119.700 1.156 RESID 49 (K): HA 4.059 4.059 3.743 0.316 RESID 49 (K): C 175.545 175.545 178.499 -2.954 RESID 49 (K): CA 54.765 54.765 59.330 -4.565 RESID 49 (K): CB 28.675 28.675 31.231 -2.556 RESID 50 (Y): N 117.994 117.994 116.708 1.286 RESID 50 (Y): HA 4.376 4.376 4.696 -0.320 RESID 50 (Y): C 174.292 174.292 177.402 -3.110 RESID 50 (Y): CA 56.534 56.534 57.282 -0.748 RESID 50 (Y): CB 34.319 34.319 37.625 -3.306 RESID 51 (K): N 120.354 120.354 121.431 -1.077 RESID 51 (K): HA 3.932 3.932 3.819 0.113 RESID 51 (K): C 174.680 174.680 178.802 -4.122 RESID 51 (K): CA 55.577 55.577 59.894 -4.317 RESID 51 (K): CB 28.509 28.509 31.696 -3.187 RESID 52 (A): N 120.186 120.186 120.479 -0.293 RESID 52 (A): HA 4.072 4.072 3.988 0.084 RESID 52 (A): C 176.530 176.530 179.620 -3.090 RESID 52 (A): CA 50.718 50.718 55.308 -4.590 RESID 52 (A): CB 14.812 14.812 18.181 -3.369 RESID 53 (K): N 116.894 116.894 118.837 -1.943 RESID 53 (K): HA 4.126 4.126 3.989 0.137 RESID 53 (K): C 174.833 174.833 179.261 -4.428 RESID 53 (K): CA 53.962 53.962 59.265 -5.303 RESID 53 (K): CB 28.773 28.773 32.455 -3.682 RESID 54 (L): N 118.047 118.047 119.036 -0.989 RESID 54 (L): HA 4.181 4.181 4.010 0.171 RESID 54 (L): C 174.274 174.274 179.137 -4.863 RESID 54 (L): CA 52.844 52.844 57.460 -4.616 RESID 54 (L): CB 38.948 38.948 41.778 -2.829 RESID 55 (I): N 113.992 113.992 118.793 -4.801 RESID 55 (I): HA 4.190 4.190 4.056 0.134 RESID 55 (I): C 173.572 173.572 176.967 -3.395 RESID 55 (I): CA 57.711 57.711 61.901 -4.190 RESID 55 (I): CB 34.774 34.774 38.890 -4.116 RESID 56 (G): N 109.333 109.333 107.764 1.569 RESID 56 (G): C 171.340 171.340 174.332 -2.992 RESID 56 (G): CA 41.754 41.754 44.884 -3.130 RESID 57 (I): N 117.833 117.833 118.730 -0.897 RESID 57 (I): HA 4.199 4.199 4.167 0.032 RESID 57 (I): C 171.858 171.858 176.542 -4.684 RESID 57 (I): CA 57.508 57.508 61.210 -3.702 RESID 57 (I): CB 35.215 35.215 38.213 -2.998 N HA C CA CB H RESID 26 (K): 4.651 0.174 -2.629 -4.109 -2.178 ----- RESID 27 (E): 6.967 0.289 -3.530 -5.854 -2.831 ----- RESID 28 (K): 2.137 0.097 -2.866 -4.120 -3.162 ----- RESID 29 (K): 0.725 0.319 -3.075 -4.916 -2.013 ----- RESID 30 (K): 1.146 0.095 -3.079 -4.012 -1.084 ----- RESID 31 (G): -1.290 ----- -4.331 -4.235 ----- ----- RESID 32 (P): ----- -0.065 -2.008 -3.283 -3.686 ----- RESID 33 (E): 4.675 0.173 -2.465 -4.153 -2.872 ----- RESID 34 (K): 3.394 0.295 -1.284 -4.827 -3.720 ----- RESID 35 (T): 5.160 1.713 -0.970 -2.283 -3.768 ----- RESID 36 (D): -1.158 -0.289 -4.666 -4.034 -5.269 ----- RESID 37 (E): 1.212 -0.081 -3.876 -4.577 -3.378 ----- RESID 38 (Y): 2.521 -0.032 -2.163 -2.729 -2.942 ----- RESID 39 (L): -0.538 0.247 -3.651 -3.994 -2.062 ----- RESID 40 (L): 0.792 0.900 -3.332 -3.261 -2.389 ----- RESID 41 (A): -0.420 0.100 -2.235 -3.714 -3.482 ----- RESID 42 (R): 1.446 -0.342 -3.427 -2.541 -4.334 ----- RESID 43 (F): -4.016 0.363 -4.487 -6.193 -2.935 ----- RESID 44 (K): 1.673 -0.153 -2.312 -1.587 -2.338 ----- RESID 45 (G): -0.205 ----- -1.698 -2.647 ----- ----- RESID 46 (D): -1.993 -0.027 -2.355 -2.999 -3.619 ----- RESID 47 (G): 0.453 ----- -2.577 -2.179 ----- ----- RESID 48 (V): -2.190 0.433 -1.656 -4.523 -3.545 ----- RESID 49 (K): 1.156 0.316 -2.954 -4.565 -2.556 ----- RESID 50 (Y): 1.286 -0.320 -3.110 -0.748 -3.306 ----- RESID 51 (K): -1.077 0.113 -4.122 -4.317 -3.187 ----- RESID 52 (A): -0.293 0.084 -3.090 -4.590 -3.369 ----- RESID 53 (K): -1.943 0.137 -4.428 -5.303 -3.682 ----- RESID 54 (L): -0.989 0.171 -4.863 -4.616 -2.829 ----- RESID 55 (I): -4.801 0.134 -3.395 -4.190 -4.116 ----- RESID 56 (G): 1.569 ----- -2.992 -3.130 ----- ----- RESID 57 (I): -0.897 0.032 -4.684 -3.702 -2.998 ----- DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 32 Average Difference: -0.630 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 33 Average Difference: -0.181 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 3.235 ppm Count: 33 Average Difference: 3.078 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 4.016 ppm Count: 33 Average Difference: 3.844 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 3.247 ppm Count: 29 Average Difference: 3.147 +/- 0.815 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 121.656 1.507 RESID 25 (K): HA 4.432 4.432 4.082 0.350 RESID 25 (K): C 173.780 173.780 175.356 -1.576 RESID 25 (K): CA 52.743 52.743 56.509 -3.766 RESID 25 (K): CB 29.179 29.179 31.480 -2.301 RESID 26 (K): N 122.612 122.612 120.320 2.292 RESID 26 (K): HA 4.283 4.283 4.047 0.236 RESID 26 (K): C 173.736 173.736 177.252 -3.516 RESID 26 (K): CA 52.621 52.621 56.815 -4.194 RESID 26 (K): CB 29.325 29.325 32.883 -3.558 RESID 27 (E): N 122.511 122.511 124.875 -2.364 RESID 27 (E): HA 4.268 4.268 4.035 0.233 RESID 27 (E): C 173.562 173.562 177.196 -3.634 RESID 27 (E): CA 52.535 52.535 58.666 -6.131 RESID 27 (E): CB 26.714 26.714 30.138 -3.424 RESID 28 (K): N 123.542 123.542 120.574 2.968 RESID 28 (K): HA 4.255 4.255 4.100 0.155 RESID 28 (K): C 173.649 173.649 175.787 -2.138 RESID 28 (K): CA 52.503 52.503 56.602 -4.099 RESID 28 (K): CB 29.336 29.336 32.876 -3.540 RESID 29 (K): N 123.541 123.541 123.343 0.198 RESID 29 (K): HA 4.261 4.261 4.027 0.234 RESID 29 (K): C 173.668 173.668 176.864 -3.196 RESID 29 (K): CA 52.457 52.457 57.200 -4.743 RESID 29 (K): CB 29.346 29.346 32.743 -3.397 RESID 30 (K): N 123.696 123.696 124.207 -0.511 RESID 30 (K): HA 4.303 4.303 4.166 0.137 RESID 30 (K): C 174.004 174.004 176.290 -2.286 RESID 30 (K): CA 52.522 52.522 57.412 -4.890 RESID 30 (K): CB 29.553 29.553 32.665 -3.112 RESID 31 (G): N 110.736 110.736 109.902 0.834 RESID 31 (G): C 168.877 168.877 172.318 -3.441 RESID 31 (G): CA 40.520 40.520 44.567 -4.047 RESID 32 (P): HA 4.402 4.402 4.712 -0.310 RESID 32 (P): C 174.308 174.308 176.160 -1.852 RESID 32 (P): CA 59.186 59.186 62.440 -3.254 RESID 32 (P): CB 28.434 28.434 32.727 -4.293 RESID 33 (E): N 121.419 121.419 118.376 3.043 RESID 33 (E): HA 4.262 4.262 4.219 0.043 RESID 33 (E): C 173.883 173.883 175.807 -1.924 RESID 33 (E): CA 52.751 52.751 56.108 -3.357 RESID 33 (E): CB 26.538 26.538 29.599 -3.061 RESID 34 (K): N 122.500 122.500 119.303 3.197 RESID 34 (K): HA 4.394 4.394 4.123 0.271 RESID 34 (K): C 174.352 174.352 175.675 -1.323 RESID 34 (K): CA 52.548 52.548 57.371 -4.823 RESID 34 (K): CB 29.297 29.297 33.283 -3.986 RESID 35 (T): N 116.471 116.471 112.931 3.540 RESID 35 (T): HA 4.151 4.151 2.515 1.636 RESID 35 (T): C 172.139 172.139 173.031 -0.892 RESID 35 (T): CA 60.091 60.091 62.340 -2.249 RESID 35 (T): CB 65.388 65.388 69.232 -3.844 RESID 36 (D): N 120.494 120.494 121.818 -1.324 RESID 36 (D): HA 4.412 4.412 4.701 -0.289 RESID 36 (D): C 173.604 173.604 177.764 -4.160 RESID 36 (D): CA 51.553 51.553 55.629 -4.076 RESID 36 (D): CB 35.813 35.813 41.378 -5.565 RESID 37 (E): N 120.459 120.459 119.319 1.140 RESID 37 (E): HA 4.094 4.094 4.166 -0.072 RESID 37 (E): C 174.696 174.696 178.674 -3.978 RESID 37 (E): CA 54.159 54.159 58.483 -4.324 RESID 37 (E): CB 25.855 25.855 28.932 -3.077 RESID 38 (Y): N 120.652 120.652 118.257 2.395 RESID 38 (Y): HA 4.400 4.400 4.423 -0.023 RESID 38 (Y): C 174.195 174.195 176.462 -2.267 RESID 38 (Y): CA 55.793 55.793 58.596 -2.803 RESID 38 (Y): CB 34.569 34.569 37.522 -2.953 RESID 39 (L): N 120.954 120.954 121.382 -0.428 RESID 39 (L): HA 3.952 3.952 3.704 0.248 RESID 39 (L): C 175.464 175.464 179.201 -3.737 RESID 39 (L): CA 53.934 53.934 57.965 -4.032 RESID 39 (L): CB 38.514 38.514 40.586 -2.072 RESID 40 (L): N 117.546 117.546 117.806 -0.260 RESID 40 (L): HA 4.084 4.084 3.438 0.646 RESID 40 (L): C 175.709 175.709 178.604 -2.895 RESID 40 (L): CA 53.513 53.513 57.047 -3.534 RESID 40 (L): CB 37.771 37.771 40.233 -2.462 RESID 41 (A): N 120.206 120.206 120.225 -0.019 RESID 41 (A): HA 4.072 4.072 3.955 0.117 RESID 41 (A): C 177.428 177.428 179.606 -2.178 RESID 41 (A): CA 51.126 51.126 54.789 -3.663 RESID 41 (A): CB 14.780 14.780 18.274 -3.494 RESID 42 (R): N 117.440 117.440 115.703 1.737 RESID 42 (R): HA 4.056 4.056 4.354 -0.298 RESID 42 (R): C 174.758 174.758 178.158 -3.400 RESID 42 (R): CA 53.809 53.809 56.917 -3.108 RESID 42 (R): CB 25.921 25.921 30.449 -4.528 RESID 43 (F): N 117.423 117.423 121.504 -4.081 RESID 43 (F): HA 4.572 4.572 4.104 0.468 RESID 43 (F): C 173.259 173.259 177.020 -3.761 RESID 43 (F): CA 54.930 54.930 61.750 -6.820 RESID 43 (F): CB 35.522 35.522 38.536 -3.014 RESID 44 (K): N 119.081 119.081 118.000 1.081 RESID 44 (K): HA 4.074 4.074 4.175 -0.101 RESID 44 (K): C 174.903 174.903 177.532 -2.629 RESID 44 (K): CA 54.765 54.765 56.372 -1.607 RESID 44 (K): CB 28.883 28.883 30.987 -2.104 RESID 45 (G): N 108.400 108.400 109.427 -1.027 RESID 45 (G): C 172.596 172.596 175.222 -2.626 RESID 45 (G): CA 42.389 42.389 45.584 -3.195 RESID 46 (D): N 120.595 120.595 123.187 -2.592 RESID 46 (D): HA 4.610 4.610 4.599 0.011 RESID 46 (D): C 174.568 174.568 176.300 -1.732 RESID 46 (D): CA 51.540 51.540 54.412 -2.872 RESID 46 (D): CB 36.249 36.249 38.941 -2.692 RESID 47 (G): N 108.925 108.925 108.056 0.869 RESID 47 (G): C 172.152 172.152 174.986 -2.834 RESID 47 (G): CA 43.502 43.502 45.412 -1.910 RESID 48 (V): N 119.548 119.548 123.384 -3.836 RESID 48 (V): HA 3.764 3.764 3.454 0.310 RESID 48 (V): C 174.894 174.894 176.710 -1.816 RESID 48 (V): CA 61.430 61.430 65.624 -4.194 RESID 48 (V): CB 28.106 28.106 31.551 -3.445 RESID 49 (K): N 120.856 120.856 119.721 1.135 RESID 49 (K): HA 4.059 4.059 3.745 0.314 RESID 49 (K): C 175.545 175.545 178.620 -3.075 RESID 49 (K): CA 54.765 54.765 59.434 -4.669 RESID 49 (K): CB 28.675 28.675 31.167 -2.492 RESID 50 (Y): N 117.994 117.994 117.696 0.298 RESID 50 (Y): HA 4.376 4.376 4.662 -0.286 RESID 50 (Y): C 174.292 174.292 177.813 -3.521 RESID 50 (Y): CA 56.534 56.534 57.556 -1.022 RESID 50 (Y): CB 34.319 34.319 37.447 -3.128 RESID 51 (K): N 120.354 120.354 121.543 -1.189 RESID 51 (K): HA 3.932 3.932 4.004 -0.072 RESID 51 (K): C 174.680 174.680 179.001 -4.321 RESID 51 (K): CA 55.577 55.577 59.692 -4.115 RESID 51 (K): CB 28.509 28.509 31.945 -3.437 RESID 52 (A): N 120.186 120.186 121.373 -1.187 RESID 52 (A): HA 4.072 4.072 4.065 0.007 RESID 52 (A): C 176.530 176.530 179.577 -3.047 RESID 52 (A): CA 50.718 50.718 55.366 -4.648 RESID 52 (A): CB 14.812 14.812 18.277 -3.465 RESID 53 (K): N 116.894 116.894 118.991 -2.097 RESID 53 (K): HA 4.126 4.126 4.020 0.106 RESID 53 (K): C 174.833 174.833 179.185 -4.352 RESID 53 (K): CA 53.962 53.962 59.309 -5.347 RESID 53 (K): CB 28.773 28.773 32.452 -3.679 RESID 54 (L): N 118.047 118.047 118.667 -0.620 RESID 54 (L): HA 4.181 4.181 4.030 0.151 RESID 54 (L): C 174.274 174.274 179.026 -4.752 RESID 54 (L): CA 52.844 52.844 57.352 -4.508 RESID 54 (L): CB 38.948 38.948 41.825 -2.877 RESID 55 (I): N 113.992 113.992 118.857 -4.865 RESID 55 (I): HA 4.190 4.190 4.069 0.121 RESID 55 (I): C 173.572 173.572 176.997 -3.425 RESID 55 (I): CA 57.711 57.711 61.632 -3.921 RESID 55 (I): CB 34.774 34.774 38.825 -4.051 RESID 56 (G): N 109.333 109.333 108.243 1.090 RESID 56 (G): C 171.340 171.340 174.628 -3.288 RESID 56 (G): CA 41.754 41.754 44.995 -3.241 RESID 57 (I): N 117.833 117.833 118.204 -0.371 RESID 57 (I): HA 4.199 4.199 4.425 -0.226 RESID 57 (I): C 171.858 171.858 176.119 -4.261 RESID 57 (I): CA 57.508 57.508 61.622 -4.114 RESID 57 (I): CB 35.215 35.215 38.675 -3.460 N HA C CA CB H RESID 26 (K): 2.292 0.236 -3.516 -4.194 -3.558 ----- RESID 27 (E): -2.364 0.233 -3.634 -6.131 -3.424 ----- RESID 28 (K): 2.968 0.155 -2.138 -4.099 -3.540 ----- RESID 29 (K): 0.198 0.234 -3.196 -4.743 -3.397 ----- RESID 30 (K): -0.511 0.137 -2.286 -4.890 -3.112 ----- RESID 31 (G): 0.834 ----- -3.441 -4.047 ----- ----- RESID 32 (P): ----- -0.310 -1.852 -3.254 -4.293 ----- RESID 33 (E): 3.043 0.043 -1.924 -3.357 -3.061 ----- RESID 34 (K): 3.197 0.271 -1.323 -4.823 -3.986 ----- RESID 35 (T): 3.540 1.636 -0.892 -2.249 -3.844 ----- RESID 36 (D): -1.324 -0.289 -4.160 -4.076 -5.565 ----- RESID 37 (E): 1.140 -0.072 -3.978 -4.324 -3.077 ----- RESID 38 (Y): 2.395 -0.023 -2.267 -2.803 -2.953 ----- RESID 39 (L): -0.428 0.248 -3.737 -4.032 -2.072 ----- RESID 40 (L): -0.260 0.646 -2.895 -3.534 -2.462 ----- RESID 41 (A): -0.019 0.117 -2.178 -3.663 -3.494 ----- RESID 42 (R): 1.737 -0.298 -3.400 -3.108 -4.528 ----- RESID 43 (F): -4.081 0.468 -3.761 -6.820 -3.014 ----- RESID 44 (K): 1.081 -0.101 -2.629 -1.607 -2.104 ----- RESID 45 (G): -1.027 ----- -2.626 -3.195 ----- ----- RESID 46 (D): -2.592 0.011 -1.732 -2.872 -2.692 ----- RESID 47 (G): 0.869 ----- -2.834 -1.910 ----- ----- RESID 48 (V): -3.836 0.310 -1.816 -4.194 -3.445 ----- RESID 49 (K): 1.135 0.314 -3.075 -4.669 -2.492 ----- RESID 50 (Y): 0.298 -0.286 -3.521 -1.022 -3.128 ----- RESID 51 (K): -1.189 -0.072 -4.321 -4.115 -3.437 ----- RESID 52 (A): -1.187 0.007 -3.047 -4.648 -3.465 ----- RESID 53 (K): -2.097 0.106 -4.352 -5.347 -3.679 ----- RESID 54 (L): -0.620 0.151 -4.752 -4.508 -2.877 ----- RESID 55 (I): -4.865 0.121 -3.425 -3.921 -4.051 ----- RESID 56 (G): 1.090 ----- -3.288 -3.241 ----- ----- RESID 57 (I): -0.371 -0.226 -4.261 -4.114 -3.460 ----- DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 32 Average Difference: -0.017 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 33 Average Difference: -0.145 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.118 ppm Count: 33 Average Difference: 2.965 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 4.030 ppm Count: 33 Average Difference: 3.857 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 3.408 ppm Count: 29 Average Difference: 3.328 +/- 0.746 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.079 1.084 RESID 25 (K): HA 4.432 4.432 4.156 0.276 RESID 25 (K): C 173.780 173.780 176.280 -2.500 RESID 25 (K): CA 52.743 52.743 57.009 -4.266 RESID 25 (K): CB 29.179 29.179 32.604 -3.425 RESID 26 (K): N 122.612 122.612 124.626 -2.014 RESID 26 (K): HA 4.283 4.283 4.210 0.073 RESID 26 (K): C 173.736 173.736 176.207 -2.471 RESID 26 (K): CA 52.621 52.621 57.065 -4.444 RESID 26 (K): CB 29.325 29.325 32.893 -3.568 RESID 27 (E): N 122.511 122.511 119.331 3.180 RESID 27 (E): HA 4.268 4.268 4.295 -0.027 RESID 27 (E): C 173.562 173.562 175.626 -2.064 RESID 27 (E): CA 52.535 52.535 56.361 -3.826 RESID 27 (E): CB 26.714 26.714 29.863 -3.149 RESID 28 (K): N 123.542 123.542 121.894 1.648 RESID 28 (K): HA 4.255 4.255 4.163 0.092 RESID 28 (K): C 173.649 173.649 176.622 -2.973 RESID 28 (K): CA 52.503 52.503 56.801 -4.298 RESID 28 (K): CB 29.336 29.336 32.296 -2.960 RESID 29 (K): N 123.541 123.541 121.399 2.142 RESID 29 (K): HA 4.261 4.261 4.070 0.191 RESID 29 (K): C 173.668 173.668 176.451 -2.783 RESID 29 (K): CA 52.457 52.457 56.932 -4.475 RESID 29 (K): CB 29.346 29.346 32.618 -3.272 RESID 30 (K): N 123.696 123.696 123.830 -0.134 RESID 30 (K): HA 4.303 4.303 4.133 0.170 RESID 30 (K): C 174.004 174.004 177.822 -3.818 RESID 30 (K): CA 52.522 52.522 56.873 -4.351 RESID 30 (K): CB 29.553 29.553 32.756 -3.203 RESID 31 (G): N 110.736 110.736 108.380 2.356 RESID 31 (G): C 168.877 168.877 173.158 -4.281 RESID 31 (G): CA 40.520 40.520 44.451 -3.931 RESID 32 (P): HA 4.402 4.402 4.442 -0.040 RESID 32 (P): C 174.308 174.308 176.281 -1.973 RESID 32 (P): CA 59.186 59.186 62.734 -3.548 RESID 32 (P): CB 28.434 28.434 32.741 -4.307 RESID 33 (E): N 121.419 121.419 120.275 1.144 RESID 33 (E): HA 4.262 4.262 4.228 0.034 RESID 33 (E): C 173.883 173.883 176.090 -2.207 RESID 33 (E): CA 52.751 52.751 56.567 -3.816 RESID 33 (E): CB 26.538 26.538 29.736 -3.199 RESID 34 (K): N 122.500 122.500 119.185 3.315 RESID 34 (K): HA 4.394 4.394 4.123 0.271 RESID 34 (K): C 174.352 174.352 176.125 -1.773 RESID 34 (K): CA 52.548 52.548 57.460 -4.912 RESID 34 (K): CB 29.297 29.297 32.906 -3.609 RESID 35 (T): N 116.471 116.471 110.741 5.730 RESID 35 (T): HA 4.151 4.151 2.562 1.589 RESID 35 (T): C 172.139 172.139 173.706 -1.567 RESID 35 (T): CA 60.091 60.091 62.887 -2.796 RESID 35 (T): CB 65.388 65.388 69.775 -4.387 RESID 36 (D): N 120.494 120.494 121.546 -1.052 RESID 36 (D): HA 4.412 4.412 4.666 -0.254 RESID 36 (D): C 173.604 173.604 178.285 -4.681 RESID 36 (D): CA 51.553 51.553 55.768 -4.215 RESID 36 (D): CB 35.813 35.813 41.120 -5.307 RESID 37 (E): N 120.459 120.459 119.114 1.345 RESID 37 (E): HA 4.094 4.094 4.157 -0.063 RESID 37 (E): C 174.696 174.696 178.312 -3.616 RESID 37 (E): CA 54.159 54.159 58.836 -4.676 RESID 37 (E): CB 25.855 25.855 29.177 -3.322 RESID 38 (Y): N 120.652 120.652 117.764 2.888 RESID 38 (Y): HA 4.400 4.400 4.462 -0.062 RESID 38 (Y): C 174.195 174.195 176.011 -1.816 RESID 38 (Y): CA 55.793 55.793 58.273 -2.481 RESID 38 (Y): CB 34.569 34.569 37.613 -3.044 RESID 39 (L): N 120.954 120.954 121.787 -0.833 RESID 39 (L): HA 3.952 3.952 3.817 0.135 RESID 39 (L): C 175.464 175.464 179.213 -3.749 RESID 39 (L): CA 53.934 53.934 58.163 -4.229 RESID 39 (L): CB 38.514 38.514 40.891 -2.377 RESID 40 (L): N 117.546 117.546 118.180 -0.634 RESID 40 (L): HA 4.084 4.084 3.329 0.755 RESID 40 (L): C 175.709 175.709 179.173 -3.464 RESID 40 (L): CA 53.513 53.513 57.286 -3.773 RESID 40 (L): CB 37.771 37.771 40.093 -2.322 RESID 41 (A): N 120.206 120.206 121.600 -1.394 RESID 41 (A): HA 4.072 4.072 3.957 0.115 RESID 41 (A): C 177.428 177.428 178.888 -1.460 RESID 41 (A): CA 51.126 51.126 54.729 -3.603 RESID 41 (A): CB 14.780 14.780 18.264 -3.484 RESID 42 (R): N 117.440 117.440 115.733 1.707 RESID 42 (R): HA 4.056 4.056 4.325 -0.269 RESID 42 (R): C 174.758 174.758 178.236 -3.478 RESID 42 (R): CA 53.809 53.809 56.802 -2.993 RESID 42 (R): CB 25.921 25.921 30.759 -4.838 RESID 43 (F): N 117.423 117.423 122.262 -4.839 RESID 43 (F): HA 4.572 4.572 4.017 0.555 RESID 43 (F): C 173.259 173.259 176.939 -3.680 RESID 43 (F): CA 54.930 54.930 61.807 -6.877 RESID 43 (F): CB 35.522 35.522 38.600 -3.078 RESID 44 (K): N 119.081 119.081 118.074 1.007 RESID 44 (K): HA 4.074 4.074 4.197 -0.123 RESID 44 (K): C 174.903 174.903 177.327 -2.424 RESID 44 (K): CA 54.765 54.765 56.234 -1.470 RESID 44 (K): CB 28.883 28.883 30.984 -2.101 RESID 45 (G): N 108.400 108.400 108.825 -0.425 RESID 45 (G): C 172.596 172.596 174.232 -1.636 RESID 45 (G): CA 42.389 42.389 45.422 -3.033 RESID 46 (D): N 120.595 120.595 122.507 -1.912 RESID 46 (D): HA 4.610 4.610 4.872 -0.262 RESID 46 (D): C 174.568 174.568 175.349 -0.781 RESID 46 (D): CA 51.540 51.540 53.236 -1.696 RESID 46 (D): CB 36.249 36.249 39.108 -2.859 RESID 47 (G): N 108.925 108.925 107.674 1.251 RESID 47 (G): C 172.152 172.152 173.624 -1.472 RESID 47 (G): CA 43.502 43.502 45.517 -2.015 RESID 48 (V): N 119.548 119.548 121.814 -2.266 RESID 48 (V): HA 3.764 3.764 3.322 0.442 RESID 48 (V): C 174.894 174.894 176.496 -1.602 RESID 48 (V): CA 61.430 61.430 66.623 -5.193 RESID 48 (V): CB 28.106 28.106 31.734 -3.628 RESID 49 (K): N 120.856 120.856 119.434 1.422 RESID 49 (K): HA 4.059 4.059 3.760 0.299 RESID 49 (K): C 175.545 175.545 178.489 -2.944 RESID 49 (K): CA 54.765 54.765 59.287 -4.522 RESID 49 (K): CB 28.675 28.675 31.199 -2.524 RESID 50 (Y): N 117.994 117.994 117.092 0.902 RESID 50 (Y): HA 4.376 4.376 4.712 -0.336 RESID 50 (Y): C 174.292 174.292 177.545 -3.253 RESID 50 (Y): CA 56.534 56.534 57.093 -0.558 RESID 50 (Y): CB 34.319 34.319 37.595 -3.276 RESID 51 (K): N 120.354 120.354 121.630 -1.276 RESID 51 (K): HA 3.932 3.932 3.901 0.031 RESID 51 (K): C 174.680 174.680 178.791 -4.111 RESID 51 (K): CA 55.577 55.577 59.889 -4.311 RESID 51 (K): CB 28.509 28.509 31.807 -3.298 RESID 52 (A): N 120.186 120.186 120.364 -0.178 RESID 52 (A): HA 4.072 4.072 3.983 0.089 RESID 52 (A): C 176.530 176.530 179.764 -3.234 RESID 52 (A): CA 50.718 50.718 55.340 -4.622 RESID 52 (A): CB 14.812 14.812 18.169 -3.357 RESID 53 (K): N 116.894 116.894 118.493 -1.599 RESID 53 (K): HA 4.126 4.126 4.036 0.090 RESID 53 (K): C 174.833 174.833 179.209 -4.376 RESID 53 (K): CA 53.962 53.962 59.134 -5.172 RESID 53 (K): CB 28.773 28.773 32.513 -3.740 RESID 54 (L): N 118.047 118.047 119.139 -1.092 RESID 54 (L): HA 4.181 4.181 4.021 0.160 RESID 54 (L): C 174.274 174.274 179.148 -4.874 RESID 54 (L): CA 52.844 52.844 57.454 -4.610 RESID 54 (L): CB 38.948 38.948 41.729 -2.781 RESID 55 (I): N 113.992 113.992 118.880 -4.888 RESID 55 (I): HA 4.190 4.190 4.041 0.149 RESID 55 (I): C 173.572 173.572 176.965 -3.393 RESID 55 (I): CA 57.711 57.711 61.902 -4.191 RESID 55 (I): CB 34.774 34.774 38.821 -4.047 RESID 56 (G): N 109.333 109.333 107.050 2.283 RESID 56 (G): C 171.340 171.340 174.199 -2.859 RESID 56 (G): CA 41.754 41.754 44.699 -2.945 RESID 57 (I): N 117.833 117.833 116.596 1.237 RESID 57 (I): HA 4.199 4.199 4.466 -0.267 RESID 57 (I): C 171.858 171.858 175.603 -3.745 RESID 57 (I): CA 57.508 57.508 61.157 -3.649 RESID 57 (I): CB 35.215 35.215 38.415 -3.200 N HA C CA CB H RESID 26 (K): -2.014 0.073 -2.471 -4.444 -3.568 ----- RESID 27 (E): 3.180 -0.027 -2.064 -3.826 -3.149 ----- RESID 28 (K): 1.648 0.092 -2.973 -4.298 -2.960 ----- RESID 29 (K): 2.142 0.191 -2.783 -4.475 -3.272 ----- RESID 30 (K): -0.134 0.170 -3.818 -4.351 -3.203 ----- RESID 31 (G): 2.356 ----- -4.281 -3.931 ----- ----- RESID 32 (P): ----- -0.040 -1.973 -3.548 -4.307 ----- RESID 33 (E): 1.144 0.034 -2.207 -3.816 -3.199 ----- RESID 34 (K): 3.315 0.271 -1.773 -4.912 -3.609 ----- RESID 35 (T): 5.730 1.589 -1.567 -2.796 -4.387 ----- RESID 36 (D): -1.052 -0.254 -4.681 -4.215 -5.307 ----- RESID 37 (E): 1.345 -0.063 -3.616 -4.676 -3.322 ----- RESID 38 (Y): 2.888 -0.062 -1.816 -2.481 -3.044 ----- RESID 39 (L): -0.833 0.135 -3.749 -4.229 -2.377 ----- RESID 40 (L): -0.634 0.755 -3.464 -3.773 -2.322 ----- RESID 41 (A): -1.394 0.115 -1.460 -3.603 -3.484 ----- RESID 42 (R): 1.707 -0.269 -3.478 -2.993 -4.838 ----- RESID 43 (F): -4.839 0.555 -3.680 -6.877 -3.078 ----- RESID 44 (K): 1.007 -0.123 -2.424 -1.470 -2.101 ----- RESID 45 (G): -0.425 ----- -1.636 -3.033 ----- ----- RESID 46 (D): -1.912 -0.262 -0.781 -1.696 -2.859 ----- RESID 47 (G): 1.251 ----- -1.472 -2.015 ----- ----- RESID 48 (V): -2.266 0.442 -1.602 -5.193 -3.628 ----- RESID 49 (K): 1.422 0.299 -2.944 -4.522 -2.524 ----- RESID 50 (Y): 0.902 -0.336 -3.253 -0.558 -3.276 ----- RESID 51 (K): -1.276 0.031 -4.111 -4.311 -3.298 ----- RESID 52 (A): -0.178 0.089 -3.234 -4.622 -3.357 ----- RESID 53 (K): -1.599 0.090 -4.376 -5.172 -3.740 ----- RESID 54 (L): -1.092 0.160 -4.874 -4.610 -2.781 ----- RESID 55 (I): -4.888 0.149 -3.393 -4.191 -4.047 ----- RESID 56 (G): 2.283 ----- -2.859 -2.945 ----- ----- RESID 57 (I): 1.237 -0.267 -3.745 -3.649 -3.200 ----- DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 32 Average Difference: -0.316 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 33 Average Difference: -0.133 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 3.063 ppm Count: 33 Average Difference: 2.881 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 3.989 ppm Count: 33 Average Difference: 3.803 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.439 ppm Count: 29 Average Difference: 3.368 +/- 0.710 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 124.099 -0.936 RESID 25 (K): HA 4.432 4.432 4.219 0.213 RESID 25 (K): C 173.780 173.780 177.147 -3.367 RESID 25 (K): CA 52.743 52.743 56.749 -4.006 RESID 25 (K): CB 29.179 29.179 33.102 -3.923 RESID 26 (K): N 122.612 122.612 125.870 -3.258 RESID 26 (K): HA 4.283 4.283 4.071 0.212 RESID 26 (K): C 173.736 173.736 175.792 -2.056 RESID 26 (K): CA 52.621 52.621 56.511 -3.890 RESID 26 (K): CB 29.325 29.325 30.895 -1.570 RESID 27 (E): N 122.511 122.511 120.043 2.468 RESID 27 (E): HA 4.268 4.268 3.993 0.275 RESID 27 (E): C 173.562 173.562 175.620 -2.058 RESID 27 (E): CA 52.535 52.535 57.073 -4.538 RESID 27 (E): CB 26.714 26.714 30.219 -3.505 RESID 28 (K): N 123.542 123.542 122.293 1.249 RESID 28 (K): HA 4.255 4.255 4.026 0.229 RESID 28 (K): C 173.649 173.649 176.706 -3.057 RESID 28 (K): CA 52.503 52.503 56.894 -4.391 RESID 28 (K): CB 29.336 29.336 32.184 -2.849 RESID 29 (K): N 123.541 123.541 124.053 -0.512 RESID 29 (K): HA 4.261 4.261 3.978 0.283 RESID 29 (K): C 173.668 173.668 176.410 -2.742 RESID 29 (K): CA 52.457 52.457 57.332 -4.875 RESID 29 (K): CB 29.346 29.346 32.997 -3.651 RESID 30 (K): N 123.696 123.696 124.074 -0.378 RESID 30 (K): HA 4.303 4.303 4.086 0.217 RESID 30 (K): C 174.004 174.004 176.963 -2.959 RESID 30 (K): CA 52.522 52.522 57.230 -4.708 RESID 30 (K): CB 29.553 29.553 33.000 -3.447 RESID 31 (G): N 110.736 110.736 108.879 1.857 RESID 31 (G): C 168.877 168.877 172.518 -3.641 RESID 31 (G): CA 40.520 40.520 44.566 -4.046 RESID 32 (P): HA 4.402 4.402 4.484 -0.082 RESID 32 (P): C 174.308 174.308 176.510 -2.202 RESID 32 (P): CA 59.186 59.186 62.656 -3.470 RESID 32 (P): CB 28.434 28.434 32.486 -4.052 RESID 33 (E): N 121.419 121.419 117.721 3.698 RESID 33 (E): HA 4.262 4.262 4.226 0.036 RESID 33 (E): C 173.883 173.883 175.788 -1.905 RESID 33 (E): CA 52.751 52.751 56.310 -3.559 RESID 33 (E): CB 26.538 26.538 29.593 -3.055 RESID 34 (K): N 122.500 122.500 120.196 2.304 RESID 34 (K): HA 4.394 4.394 4.223 0.171 RESID 34 (K): C 174.352 174.352 175.882 -1.530 RESID 34 (K): CA 52.548 52.548 57.432 -4.884 RESID 34 (K): CB 29.297 29.297 32.819 -3.522 RESID 35 (T): N 116.471 116.471 113.040 3.431 RESID 35 (T): HA 4.151 4.151 2.553 1.598 RESID 35 (T): C 172.139 172.139 173.628 -1.489 RESID 35 (T): CA 60.091 60.091 62.333 -2.242 RESID 35 (T): CB 65.388 65.388 69.674 -4.286 RESID 36 (D): N 120.494 120.494 121.479 -0.985 RESID 36 (D): HA 4.412 4.412 4.699 -0.287 RESID 36 (D): C 173.604 173.604 177.500 -3.896 RESID 36 (D): CA 51.553 51.553 56.224 -4.670 RESID 36 (D): CB 35.813 35.813 41.064 -5.251 RESID 37 (E): N 120.459 120.459 120.677 -0.218 RESID 37 (E): HA 4.094 4.094 4.122 -0.028 RESID 37 (E): C 174.696 174.696 178.480 -3.784 RESID 37 (E): CA 54.159 54.159 59.291 -5.132 RESID 37 (E): CB 25.855 25.855 29.748 -3.893 RESID 38 (Y): N 120.652 120.652 118.338 2.314 RESID 38 (Y): HA 4.400 4.400 4.381 0.019 RESID 38 (Y): C 174.195 174.195 176.331 -2.136 RESID 38 (Y): CA 55.793 55.793 58.885 -3.092 RESID 38 (Y): CB 34.569 34.569 37.502 -2.933 RESID 39 (L): N 120.954 120.954 121.184 -0.230 RESID 39 (L): HA 3.952 3.952 3.691 0.261 RESID 39 (L): C 175.464 175.464 179.154 -3.690 RESID 39 (L): CA 53.934 53.934 57.931 -3.997 RESID 39 (L): CB 38.514 38.514 40.553 -2.039 RESID 40 (L): N 117.546 117.546 116.985 0.561 RESID 40 (L): HA 4.084 4.084 3.115 0.969 RESID 40 (L): C 175.709 175.709 178.554 -2.845 RESID 40 (L): CA 53.513 53.513 56.864 -3.351 RESID 40 (L): CB 37.771 37.771 40.115 -2.344 RESID 41 (A): N 120.206 120.206 120.024 0.182 RESID 41 (A): HA 4.072 4.072 3.942 0.130 RESID 41 (A): C 177.428 177.428 179.303 -1.875 RESID 41 (A): CA 51.126 51.126 54.749 -3.623 RESID 41 (A): CB 14.780 14.780 18.366 -3.586 RESID 42 (R): N 117.440 117.440 115.925 1.515 RESID 42 (R): HA 4.056 4.056 4.364 -0.308 RESID 42 (R): C 174.758 174.758 178.311 -3.553 RESID 42 (R): CA 53.809 53.809 57.236 -3.427 RESID 42 (R): CB 25.921 25.921 30.412 -4.491 RESID 43 (F): N 117.423 117.423 122.215 -4.792 RESID 43 (F): HA 4.572 4.572 4.228 0.344 RESID 43 (F): C 173.259 173.259 177.998 -4.739 RESID 43 (F): CA 54.930 54.930 61.143 -6.213 RESID 43 (F): CB 35.522 35.522 38.618 -3.096 RESID 44 (K): N 119.081 119.081 116.455 2.626 RESID 44 (K): HA 4.074 4.074 4.227 -0.153 RESID 44 (K): C 174.903 174.903 177.609 -2.706 RESID 44 (K): CA 54.765 54.765 56.230 -1.465 RESID 44 (K): CB 28.883 28.883 30.796 -1.913 RESID 45 (G): N 108.400 108.400 106.323 2.077 RESID 45 (G): C 172.596 172.596 174.932 -2.336 RESID 45 (G): CA 42.389 42.389 45.080 -2.691 RESID 46 (D): N 120.595 120.595 122.551 -1.956 RESID 46 (D): HA 4.610 4.610 4.652 -0.042 RESID 46 (D): C 174.568 174.568 176.000 -1.432 RESID 46 (D): CA 51.540 51.540 53.748 -2.208 RESID 46 (D): CB 36.249 36.249 38.735 -2.486 RESID 47 (G): N 108.925 108.925 107.896 1.029 RESID 47 (G): C 172.152 172.152 174.926 -2.774 RESID 47 (G): CA 43.502 43.502 45.347 -1.845 RESID 48 (V): N 119.548 119.548 122.491 -2.943 RESID 48 (V): HA 3.764 3.764 3.537 0.227 RESID 48 (V): C 174.894 174.894 176.920 -2.026 RESID 48 (V): CA 61.430 61.430 64.289 -2.859 RESID 48 (V): CB 28.106 28.106 31.691 -3.585 RESID 49 (K): N 120.856 120.856 120.093 0.763 RESID 49 (K): HA 4.059 4.059 3.752 0.307 RESID 49 (K): C 175.545 175.545 178.702 -3.157 RESID 49 (K): CA 54.765 54.765 59.476 -4.711 RESID 49 (K): CB 28.675 28.675 31.220 -2.545 RESID 50 (Y): N 117.994 117.994 117.317 0.677 RESID 50 (Y): HA 4.376 4.376 4.720 -0.344 RESID 50 (Y): C 174.292 174.292 177.863 -3.571 RESID 50 (Y): CA 56.534 56.534 57.512 -0.978 RESID 50 (Y): CB 34.319 34.319 37.714 -3.395 RESID 51 (K): N 120.354 120.354 121.413 -1.059 RESID 51 (K): HA 3.932 3.932 4.064 -0.132 RESID 51 (K): C 174.680 174.680 178.978 -4.298 RESID 51 (K): CA 55.577 55.577 59.514 -3.938 RESID 51 (K): CB 28.509 28.509 31.993 -3.484 RESID 52 (A): N 120.186 120.186 121.327 -1.141 RESID 52 (A): HA 4.072 4.072 4.113 -0.041 RESID 52 (A): C 176.530 176.530 179.421 -2.891 RESID 52 (A): CA 50.718 50.718 55.210 -4.492 RESID 52 (A): CB 14.812 14.812 18.390 -3.578 RESID 53 (K): N 116.894 116.894 119.030 -2.136 RESID 53 (K): HA 4.126 4.126 4.007 0.119 RESID 53 (K): C 174.833 174.833 179.076 -4.243 RESID 53 (K): CA 53.962 53.962 59.322 -5.360 RESID 53 (K): CB 28.773 28.773 32.438 -3.665 RESID 54 (L): N 118.047 118.047 118.563 -0.516 RESID 54 (L): HA 4.181 4.181 4.043 0.138 RESID 54 (L): C 174.274 174.274 179.017 -4.743 RESID 54 (L): CA 52.844 52.844 56.999 -4.155 RESID 54 (L): CB 38.948 38.948 41.956 -3.008 RESID 55 (I): N 113.992 113.992 117.723 -3.731 RESID 55 (I): HA 4.190 4.190 4.032 0.158 RESID 55 (I): C 173.572 173.572 176.944 -3.372 RESID 55 (I): CA 57.711 57.711 61.355 -3.644 RESID 55 (I): CB 34.774 34.774 38.855 -4.081 RESID 56 (G): N 109.333 109.333 108.398 0.935 RESID 56 (G): C 171.340 171.340 174.726 -3.386 RESID 56 (G): CA 41.754 41.754 45.010 -3.256 RESID 57 (I): N 117.833 117.833 118.354 -0.521 RESID 57 (I): HA 4.199 4.199 4.174 0.025 RESID 57 (I): C 171.858 171.858 176.943 -5.085 RESID 57 (I): CA 57.508 57.508 61.368 -3.860 RESID 57 (I): CB 35.215 35.215 38.053 -2.838 N HA C CA CB H RESID 26 (K): -3.258 0.212 -2.056 -3.890 -1.570 ----- RESID 27 (E): 2.468 0.275 -2.058 -4.538 -3.505 ----- RESID 28 (K): 1.249 0.229 -3.057 -4.391 -2.849 ----- RESID 29 (K): -0.512 0.283 -2.742 -4.875 -3.651 ----- RESID 30 (K): -0.378 0.217 -2.959 -4.708 -3.447 ----- RESID 31 (G): 1.857 ----- -3.641 -4.046 ----- ----- RESID 32 (P): ----- -0.082 -2.202 -3.470 -4.052 ----- RESID 33 (E): 3.698 0.036 -1.905 -3.559 -3.055 ----- RESID 34 (K): 2.304 0.171 -1.530 -4.884 -3.522 ----- RESID 35 (T): 3.431 1.598 -1.489 -2.242 -4.286 ----- RESID 36 (D): -0.985 -0.287 -3.896 -4.670 -5.251 ----- RESID 37 (E): -0.218 -0.028 -3.784 -5.132 -3.893 ----- RESID 38 (Y): 2.314 0.019 -2.136 -3.092 -2.933 ----- RESID 39 (L): -0.230 0.261 -3.690 -3.997 -2.039 ----- RESID 40 (L): 0.561 0.969 -2.845 -3.351 -2.344 ----- RESID 41 (A): 0.182 0.130 -1.875 -3.623 -3.586 ----- RESID 42 (R): 1.515 -0.308 -3.553 -3.427 -4.491 ----- RESID 43 (F): -4.792 0.344 -4.739 -6.213 -3.096 ----- RESID 44 (K): 2.626 -0.153 -2.706 -1.465 -1.913 ----- RESID 45 (G): 2.077 ----- -2.336 -2.691 ----- ----- RESID 46 (D): -1.956 -0.042 -1.432 -2.208 -2.486 ----- RESID 47 (G): 1.029 ----- -2.774 -1.845 ----- ----- RESID 48 (V): -2.943 0.227 -2.026 -2.859 -3.585 ----- RESID 49 (K): 0.763 0.307 -3.157 -4.711 -2.545 ----- RESID 50 (Y): 0.677 -0.344 -3.571 -0.978 -3.395 ----- RESID 51 (K): -1.059 -0.132 -4.298 -3.938 -3.484 ----- RESID 52 (A): -1.141 -0.041 -2.891 -4.492 -3.578 ----- RESID 53 (K): -2.136 0.119 -4.243 -5.360 -3.665 ----- RESID 54 (L): -0.516 0.138 -4.743 -4.155 -3.008 ----- RESID 55 (I): -3.731 0.158 -3.372 -3.644 -4.081 ----- RESID 56 (G): 0.935 ----- -3.386 -3.256 ----- ----- RESID 57 (I): -0.521 0.025 -5.085 -3.860 -2.838 ----- DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 32 Average Difference: -0.074 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 33 Average Difference: -0.160 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 3.169 ppm Count: 33 Average Difference: 3.016 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 3.911 ppm Count: 33 Average Difference: 3.745 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 3.406 ppm Count: 29 Average Difference: 3.313 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 124.316 -1.153 RESID 25 (K): HA 4.432 4.432 4.221 0.211 RESID 25 (K): C 173.780 173.780 175.974 -2.194 RESID 25 (K): CA 52.743 52.743 56.349 -3.606 RESID 25 (K): CB 29.179 29.179 33.114 -3.935 RESID 26 (K): N 122.612 122.612 121.411 1.201 RESID 26 (K): HA 4.283 4.283 4.129 0.154 RESID 26 (K): C 173.736 173.736 176.988 -3.252 RESID 26 (K): CA 52.621 52.621 56.415 -3.794 RESID 26 (K): CB 29.325 29.325 32.665 -3.340 RESID 27 (E): N 122.511 122.511 122.693 -0.182 RESID 27 (E): HA 4.268 4.268 4.127 0.141 RESID 27 (E): C 173.562 173.562 176.846 -3.284 RESID 27 (E): CA 52.535 52.535 57.164 -4.629 RESID 27 (E): CB 26.714 26.714 29.500 -2.786 RESID 28 (K): N 123.542 123.542 126.585 -3.043 RESID 28 (K): HA 4.255 4.255 4.115 0.140 RESID 28 (K): C 173.649 173.649 176.770 -3.121 RESID 28 (K): CA 52.503 52.503 56.293 -3.790 RESID 28 (K): CB 29.336 29.336 32.413 -3.077 RESID 29 (K): N 123.541 123.541 125.182 -1.641 RESID 29 (K): HA 4.261 4.261 4.077 0.184 RESID 29 (K): C 173.668 173.668 176.696 -3.028 RESID 29 (K): CA 52.457 52.457 56.946 -4.489 RESID 29 (K): CB 29.346 29.346 33.378 -4.032 RESID 30 (K): N 123.696 123.696 123.485 0.211 RESID 30 (K): HA 4.303 4.303 4.209 0.094 RESID 30 (K): C 174.004 174.004 177.162 -3.158 RESID 30 (K): CA 52.522 52.522 56.265 -3.743 RESID 30 (K): CB 29.553 29.553 31.927 -2.374 RESID 31 (G): N 110.736 110.736 114.206 -3.470 RESID 31 (G): C 168.877 168.877 173.424 -4.547 RESID 31 (G): CA 40.520 40.520 44.159 -3.639 RESID 32 (P): HA 4.402 4.402 4.434 -0.032 RESID 32 (P): C 174.308 174.308 176.726 -2.418 RESID 32 (P): CA 59.186 59.186 62.847 -3.661 RESID 32 (P): CB 28.434 28.434 32.836 -4.402 RESID 33 (E): N 121.419 121.419 120.941 0.478 RESID 33 (E): HA 4.262 4.262 4.225 0.037 RESID 33 (E): C 173.883 173.883 175.780 -1.897 RESID 33 (E): CA 52.751 52.751 56.039 -3.288 RESID 33 (E): CB 26.538 26.538 29.820 -3.282 RESID 34 (K): N 122.500 122.500 120.268 2.232 RESID 34 (K): HA 4.394 4.394 4.113 0.281 RESID 34 (K): C 174.352 174.352 175.781 -1.429 RESID 34 (K): CA 52.548 52.548 57.221 -4.673 RESID 34 (K): CB 29.297 29.297 32.975 -3.678 RESID 35 (T): N 116.471 116.471 111.119 5.352 RESID 35 (T): HA 4.151 4.151 2.512 1.639 RESID 35 (T): C 172.139 172.139 173.061 -0.922 RESID 35 (T): CA 60.091 60.091 62.207 -2.116 RESID 35 (T): CB 65.388 65.388 69.307 -3.919 RESID 36 (D): N 120.494 120.494 121.939 -1.445 RESID 36 (D): HA 4.412 4.412 4.730 -0.318 RESID 36 (D): C 173.604 173.604 177.878 -4.274 RESID 36 (D): CA 51.553 51.553 55.307 -3.754 RESID 36 (D): CB 35.813 35.813 41.071 -5.258 RESID 37 (E): N 120.459 120.459 119.244 1.215 RESID 37 (E): HA 4.094 4.094 4.124 -0.030 RESID 37 (E): C 174.696 174.696 178.562 -3.866 RESID 37 (E): CA 54.159 54.159 58.676 -4.518 RESID 37 (E): CB 25.855 25.855 29.213 -3.358 RESID 38 (Y): N 120.652 120.652 118.145 2.507 RESID 38 (Y): HA 4.400 4.400 4.382 0.018 RESID 38 (Y): C 174.195 174.195 176.156 -1.961 RESID 38 (Y): CA 55.793 55.793 58.521 -2.728 RESID 38 (Y): CB 34.569 34.569 37.526 -2.957 RESID 39 (L): N 120.954 120.954 121.822 -0.868 RESID 39 (L): HA 3.952 3.952 3.698 0.254 RESID 39 (L): C 175.464 175.464 178.675 -3.211 RESID 39 (L): CA 53.934 53.934 58.205 -4.271 RESID 39 (L): CB 38.514 38.514 40.533 -2.019 RESID 40 (L): N 117.546 117.546 117.099 0.447 RESID 40 (L): HA 4.084 4.084 2.996 1.088 RESID 40 (L): C 175.709 175.709 178.341 -2.632 RESID 40 (L): CA 53.513 53.513 57.120 -3.607 RESID 40 (L): CB 37.771 37.771 40.219 -2.449 RESID 41 (A): N 120.206 120.206 120.024 0.182 RESID 41 (A): HA 4.072 4.072 4.000 0.072 RESID 41 (A): C 177.428 177.428 180.324 -2.896 RESID 41 (A): CA 51.126 51.126 54.679 -3.553 RESID 41 (A): CB 14.780 14.780 18.363 -3.583 RESID 42 (R): N 117.440 117.440 117.010 0.430 RESID 42 (R): HA 4.056 4.056 4.248 -0.192 RESID 42 (R): C 174.758 174.758 178.510 -3.752 RESID 42 (R): CA 53.809 53.809 56.598 -2.789 RESID 42 (R): CB 25.921 25.921 29.883 -3.962 RESID 43 (F): N 117.423 117.423 119.919 -2.496 RESID 43 (F): HA 4.572 4.572 4.103 0.469 RESID 43 (F): C 173.259 173.259 176.485 -3.226 RESID 43 (F): CA 54.930 54.930 60.441 -5.511 RESID 43 (F): CB 35.522 35.522 38.443 -2.921 RESID 44 (K): N 119.081 119.081 118.374 0.707 RESID 44 (K): HA 4.074 4.074 4.203 -0.129 RESID 44 (K): C 174.903 174.903 177.930 -3.027 RESID 44 (K): CA 54.765 54.765 55.975 -1.210 RESID 44 (K): CB 28.883 28.883 30.964 -2.081 RESID 45 (G): N 108.400 108.400 108.817 -0.417 RESID 45 (G): C 172.596 172.596 174.945 -2.349 RESID 45 (G): CA 42.389 42.389 47.022 -4.633 RESID 46 (D): N 120.595 120.595 122.239 -1.644 RESID 46 (D): HA 4.610 4.610 4.520 0.090 RESID 46 (D): C 174.568 174.568 175.496 -0.928 RESID 46 (D): CA 51.540 51.540 54.500 -2.960 RESID 46 (D): CB 36.249 36.249 38.528 -2.279 RESID 47 (G): N 108.925 108.925 106.647 2.278 RESID 47 (G): C 172.152 172.152 173.992 -1.840 RESID 47 (G): CA 43.502 43.502 45.456 -1.954 RESID 48 (V): N 119.548 119.548 122.685 -3.137 RESID 48 (V): HA 3.764 3.764 3.449 0.315 RESID 48 (V): C 174.894 174.894 176.499 -1.605 RESID 48 (V): CA 61.430 61.430 65.987 -4.557 RESID 48 (V): CB 28.106 28.106 31.831 -3.725 RESID 49 (K): N 120.856 120.856 120.620 0.236 RESID 49 (K): HA 4.059 4.059 3.739 0.320 RESID 49 (K): C 175.545 175.545 178.260 -2.715 RESID 49 (K): CA 54.765 54.765 59.585 -4.820 RESID 49 (K): CB 28.675 28.675 30.865 -2.190 RESID 50 (Y): N 117.994 117.994 116.268 1.726 RESID 50 (Y): HA 4.376 4.376 4.626 -0.250 RESID 50 (Y): C 174.292 174.292 177.859 -3.567 RESID 50 (Y): CA 56.534 56.534 57.903 -1.369 RESID 50 (Y): CB 34.319 34.319 37.424 -3.105 RESID 51 (K): N 120.354 120.354 121.377 -1.023 RESID 51 (K): HA 3.932 3.932 4.063 -0.131 RESID 51 (K): C 174.680 174.680 178.973 -4.293 RESID 51 (K): CA 55.577 55.577 59.645 -4.068 RESID 51 (K): CB 28.509 28.509 32.114 -3.605 RESID 52 (A): N 120.186 120.186 121.769 -1.583 RESID 52 (A): HA 4.072 4.072 4.110 -0.038 RESID 52 (A): C 176.530 176.530 179.433 -2.903 RESID 52 (A): CA 50.718 50.718 55.248 -4.530 RESID 52 (A): CB 14.812 14.812 18.357 -3.545 RESID 53 (K): N 116.894 116.894 119.244 -2.350 RESID 53 (K): HA 4.126 4.126 3.974 0.152 RESID 53 (K): C 174.833 174.833 179.199 -4.366 RESID 53 (K): CA 53.962 53.962 59.463 -5.501 RESID 53 (K): CB 28.773 28.773 32.472 -3.699 RESID 54 (L): N 118.047 118.047 118.684 -0.637 RESID 54 (L): HA 4.181 4.181 4.046 0.135 RESID 54 (L): C 174.274 174.274 178.987 -4.713 RESID 54 (L): CA 52.844 52.844 57.181 -4.337 RESID 54 (L): CB 38.948 38.948 41.910 -2.962 RESID 55 (I): N 113.992 113.992 117.692 -3.700 RESID 55 (I): HA 4.190 4.190 4.053 0.137 RESID 55 (I): C 173.572 173.572 177.185 -3.613 RESID 55 (I): CA 57.711 57.711 61.261 -3.550 RESID 55 (I): CB 34.774 34.774 38.687 -3.913 RESID 56 (G): N 109.333 109.333 108.364 0.969 RESID 56 (G): C 171.340 171.340 175.158 -3.818 RESID 56 (G): CA 41.754 41.754 46.171 -4.417 RESID 57 (I): N 117.833 117.833 117.068 0.765 RESID 57 (I): HA 4.199 4.199 4.072 0.127 RESID 57 (I): C 171.858 171.858 177.277 -5.419 RESID 57 (I): CA 57.508 57.508 60.963 -3.455 RESID 57 (I): CB 35.215 35.215 37.852 -2.637 N HA C CA CB H RESID 26 (K): 1.201 0.154 -3.252 -3.794 -3.340 ----- RESID 27 (E): -0.182 0.141 -3.284 -4.629 -2.786 ----- RESID 28 (K): -3.043 0.140 -3.121 -3.790 -3.077 ----- RESID 29 (K): -1.641 0.184 -3.028 -4.489 -4.032 ----- RESID 30 (K): 0.211 0.094 -3.158 -3.743 -2.374 ----- RESID 31 (G): -3.470 ----- -4.547 -3.639 ----- ----- RESID 32 (P): ----- -0.032 -2.418 -3.661 -4.402 ----- RESID 33 (E): 0.478 0.037 -1.897 -3.288 -3.282 ----- RESID 34 (K): 2.232 0.281 -1.429 -4.673 -3.678 ----- RESID 35 (T): 5.352 1.639 -0.922 -2.116 -3.919 ----- RESID 36 (D): -1.445 -0.318 -4.274 -3.754 -5.258 ----- RESID 37 (E): 1.215 -0.030 -3.866 -4.518 -3.358 ----- RESID 38 (Y): 2.507 0.018 -1.961 -2.728 -2.957 ----- RESID 39 (L): -0.868 0.254 -3.211 -4.271 -2.019 ----- RESID 40 (L): 0.447 1.088 -2.632 -3.607 -2.449 ----- RESID 41 (A): 0.182 0.072 -2.896 -3.553 -3.583 ----- RESID 42 (R): 0.430 -0.192 -3.752 -2.789 -3.962 ----- RESID 43 (F): -2.496 0.469 -3.226 -5.511 -2.921 ----- RESID 44 (K): 0.707 -0.129 -3.027 -1.210 -2.081 ----- RESID 45 (G): -0.417 ----- -2.349 -4.633 ----- ----- RESID 46 (D): -1.644 0.090 -0.928 -2.960 -2.279 ----- RESID 47 (G): 2.278 ----- -1.840 -1.954 ----- ----- RESID 48 (V): -3.137 0.315 -1.605 -4.557 -3.725 ----- RESID 49 (K): 0.236 0.320 -2.715 -4.820 -2.190 ----- RESID 50 (Y): 1.726 -0.250 -3.567 -1.369 -3.105 ----- RESID 51 (K): -1.023 -0.131 -4.293 -4.068 -3.605 ----- RESID 52 (A): -1.583 -0.038 -2.903 -4.530 -3.545 ----- RESID 53 (K): -2.350 0.152 -4.366 -5.501 -3.699 ----- RESID 54 (L): -0.637 0.135 -4.713 -4.337 -2.962 ----- RESID 55 (I): -3.700 0.137 -3.613 -3.550 -3.913 ----- RESID 56 (G): 0.969 ----- -3.818 -4.417 ----- ----- RESID 57 (I): 0.765 0.127 -5.419 -3.455 -2.637 ----- DATA CS_STAT_INFO N RMS: 1.969 ppm Count: 32 Average Difference: 0.245 +/- 1.985 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 33 Average Difference: -0.183 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 3.219 ppm Count: 33 Average Difference: 3.037 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 3.879 ppm Count: 33 Average Difference: 3.743 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 3.362 ppm Count: 29 Average Difference: 3.278 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 121.654 1.509 RESID 25 (K): HA 4.432 4.432 4.254 0.178 RESID 25 (K): C 173.780 173.780 175.924 -2.144 RESID 25 (K): CA 52.743 52.743 57.345 -4.602 RESID 25 (K): CB 29.179 29.179 33.079 -3.900 RESID 26 (K): N 122.612 122.612 121.621 0.991 RESID 26 (K): HA 4.283 4.283 4.271 0.012 RESID 26 (K): C 173.736 173.736 175.011 -1.275 RESID 26 (K): CA 52.621 52.621 56.998 -4.377 RESID 26 (K): CB 29.325 29.325 33.019 -3.693 RESID 27 (E): N 122.511 122.511 120.883 1.628 RESID 27 (E): HA 4.268 4.268 4.095 0.173 RESID 27 (E): C 173.562 173.562 175.677 -2.115 RESID 27 (E): CA 52.535 52.535 57.130 -4.595 RESID 27 (E): CB 26.714 26.714 29.114 -2.400 RESID 28 (K): N 123.542 123.542 122.785 0.757 RESID 28 (K): HA 4.255 4.255 3.861 0.394 RESID 28 (K): C 173.649 173.649 175.829 -2.180 RESID 28 (K): CA 52.503 52.503 58.738 -6.235 RESID 28 (K): CB 29.336 29.336 32.161 -2.825 RESID 29 (K): N 123.541 123.541 122.310 1.231 RESID 29 (K): HA 4.261 4.261 4.104 0.157 RESID 29 (K): C 173.668 173.668 176.147 -2.479 RESID 29 (K): CA 52.457 52.457 57.013 -4.556 RESID 29 (K): CB 29.346 29.346 31.610 -2.264 RESID 30 (K): N 123.696 123.696 125.101 -1.405 RESID 30 (K): HA 4.303 4.303 4.116 0.187 RESID 30 (K): C 174.004 174.004 176.946 -2.942 RESID 30 (K): CA 52.522 52.522 56.771 -4.249 RESID 30 (K): CB 29.553 29.553 31.602 -2.049 RESID 31 (G): N 110.736 110.736 115.100 -4.364 RESID 31 (G): C 168.877 168.877 173.125 -4.248 RESID 31 (G): CA 40.520 40.520 44.576 -4.056 RESID 32 (P): HA 4.402 4.402 4.528 -0.126 RESID 32 (P): C 174.308 174.308 176.287 -1.979 RESID 32 (P): CA 59.186 59.186 62.333 -3.147 RESID 32 (P): CB 28.434 28.434 32.332 -3.898 RESID 33 (E): N 121.419 121.419 116.049 5.370 RESID 33 (E): HA 4.262 4.262 4.205 0.057 RESID 33 (E): C 173.883 173.883 176.683 -2.800 RESID 33 (E): CA 52.751 52.751 56.613 -3.862 RESID 33 (E): CB 26.538 26.538 29.663 -3.125 RESID 34 (K): N 122.500 122.500 120.737 1.763 RESID 34 (K): HA 4.394 4.394 4.197 0.197 RESID 34 (K): C 174.352 174.352 175.924 -1.572 RESID 34 (K): CA 52.548 52.548 56.870 -4.322 RESID 34 (K): CB 29.297 29.297 33.056 -3.759 RESID 35 (T): N 116.471 116.471 112.907 3.564 RESID 35 (T): HA 4.151 4.151 2.345 1.806 RESID 35 (T): C 172.139 172.139 173.200 -1.061 RESID 35 (T): CA 60.091 60.091 62.114 -2.023 RESID 35 (T): CB 65.388 65.388 69.541 -4.153 RESID 36 (D): N 120.494 120.494 121.366 -0.872 RESID 36 (D): HA 4.412 4.412 4.800 -0.388 RESID 36 (D): C 173.604 173.604 178.359 -4.755 RESID 36 (D): CA 51.553 51.553 55.562 -4.010 RESID 36 (D): CB 35.813 35.813 41.599 -5.786 RESID 37 (E): N 120.459 120.459 119.707 0.752 RESID 37 (E): HA 4.094 4.094 4.176 -0.082 RESID 37 (E): C 174.696 174.696 178.208 -3.512 RESID 37 (E): CA 54.159 54.159 58.874 -4.715 RESID 37 (E): CB 25.855 25.855 29.491 -3.636 RESID 38 (Y): N 120.652 120.652 117.616 3.036 RESID 38 (Y): HA 4.400 4.400 4.422 -0.022 RESID 38 (Y): C 174.195 174.195 176.224 -2.029 RESID 38 (Y): CA 55.793 55.793 58.343 -2.550 RESID 38 (Y): CB 34.569 34.569 37.457 -2.888 RESID 39 (L): N 120.954 120.954 121.586 -0.632 RESID 39 (L): HA 3.952 3.952 3.689 0.263 RESID 39 (L): C 175.464 175.464 178.802 -3.338 RESID 39 (L): CA 53.934 53.934 57.999 -4.065 RESID 39 (L): CB 38.514 38.514 40.659 -2.145 RESID 40 (L): N 117.546 117.546 116.664 0.882 RESID 40 (L): HA 4.084 4.084 3.133 0.951 RESID 40 (L): C 175.709 175.709 178.873 -3.164 RESID 40 (L): CA 53.513 53.513 56.760 -3.247 RESID 40 (L): CB 37.771 37.771 40.112 -2.341 RESID 41 (A): N 120.206 120.206 121.117 -0.911 RESID 41 (A): HA 4.072 4.072 4.015 0.057 RESID 41 (A): C 177.428 177.428 179.760 -2.332 RESID 41 (A): CA 51.126 51.126 54.815 -3.689 RESID 41 (A): CB 14.780 14.780 18.236 -3.456 RESID 42 (R): N 117.440 117.440 116.886 0.554 RESID 42 (R): HA 4.056 4.056 4.354 -0.298 RESID 42 (R): C 174.758 174.758 178.367 -3.609 RESID 42 (R): CA 53.809 53.809 56.286 -2.477 RESID 42 (R): CB 25.921 25.921 30.051 -4.130 RESID 43 (F): N 117.423 117.423 120.830 -3.407 RESID 43 (F): HA 4.572 4.572 4.119 0.453 RESID 43 (F): C 173.259 173.259 176.862 -3.603 RESID 43 (F): CA 54.930 54.930 61.506 -6.576 RESID 43 (F): CB 35.522 35.522 38.501 -2.979 RESID 44 (K): N 119.081 119.081 117.712 1.369 RESID 44 (K): HA 4.074 4.074 4.193 -0.119 RESID 44 (K): C 174.903 174.903 177.010 -2.107 RESID 44 (K): CA 54.765 54.765 56.593 -1.828 RESID 44 (K): CB 28.883 28.883 31.208 -2.325 RESID 45 (G): N 108.400 108.400 108.332 0.068 RESID 45 (G): C 172.596 172.596 175.008 -2.412 RESID 45 (G): CA 42.389 42.389 45.691 -3.302 RESID 46 (D): N 120.595 120.595 124.405 -3.810 RESID 46 (D): HA 4.610 4.610 4.632 -0.022 RESID 46 (D): C 174.568 174.568 176.624 -2.056 RESID 46 (D): CA 51.540 51.540 53.790 -2.250 RESID 46 (D): CB 36.249 36.249 38.853 -2.604 RESID 47 (G): N 108.925 108.925 108.107 0.818 RESID 47 (G): C 172.152 172.152 174.957 -2.805 RESID 47 (G): CA 43.502 43.502 45.690 -2.188 RESID 48 (V): N 119.548 119.548 122.617 -3.069 RESID 48 (V): HA 3.764 3.764 3.463 0.301 RESID 48 (V): C 174.894 174.894 176.845 -1.951 RESID 48 (V): CA 61.430 61.430 64.493 -3.062 RESID 48 (V): CB 28.106 28.106 31.505 -3.399 RESID 49 (K): N 120.856 120.856 119.800 1.056 RESID 49 (K): HA 4.059 4.059 3.750 0.309 RESID 49 (K): C 175.545 175.545 178.654 -3.109 RESID 49 (K): CA 54.765 54.765 59.428 -4.663 RESID 49 (K): CB 28.675 28.675 31.228 -2.553 RESID 50 (Y): N 117.994 117.994 117.516 0.478 RESID 50 (Y): HA 4.376 4.376 4.681 -0.305 RESID 50 (Y): C 174.292 174.292 177.596 -3.304 RESID 50 (Y): CA 56.534 56.534 57.367 -0.833 RESID 50 (Y): CB 34.319 34.319 37.602 -3.283 RESID 51 (K): N 120.354 120.354 121.557 -1.203 RESID 51 (K): HA 3.932 3.932 3.879 0.053 RESID 51 (K): C 174.680 174.680 178.865 -4.185 RESID 51 (K): CA 55.577 55.577 60.054 -4.477 RESID 51 (K): CB 28.509 28.509 31.851 -3.342 RESID 52 (A): N 120.186 120.186 120.588 -0.402 RESID 52 (A): HA 4.072 4.072 4.031 0.041 RESID 52 (A): C 176.530 176.530 179.670 -3.140 RESID 52 (A): CA 50.718 50.718 55.275 -4.557 RESID 52 (A): CB 14.812 14.812 18.218 -3.406 RESID 53 (K): N 116.894 116.894 118.813 -1.919 RESID 53 (K): HA 4.126 4.126 4.022 0.104 RESID 53 (K): C 174.833 174.833 179.218 -4.385 RESID 53 (K): CA 53.962 53.962 59.189 -5.227 RESID 53 (K): CB 28.773 28.773 32.489 -3.716 RESID 54 (L): N 118.047 118.047 118.775 -0.728 RESID 54 (L): HA 4.181 4.181 4.047 0.134 RESID 54 (L): C 174.274 174.274 178.912 -4.638 RESID 54 (L): CA 52.844 52.844 57.324 -4.479 RESID 54 (L): CB 38.948 38.948 41.769 -2.821 RESID 55 (I): N 113.992 113.992 118.799 -4.807 RESID 55 (I): HA 4.190 4.190 4.071 0.119 RESID 55 (I): C 173.572 173.572 176.956 -3.384 RESID 55 (I): CA 57.711 57.711 61.728 -4.017 RESID 55 (I): CB 34.774 34.774 38.729 -3.955 RESID 56 (G): N 109.333 109.333 107.799 1.534 RESID 56 (G): C 171.340 171.340 174.567 -3.227 RESID 56 (G): CA 41.754 41.754 44.888 -3.134 RESID 57 (I): N 117.833 117.833 118.427 -0.594 RESID 57 (I): HA 4.199 4.199 4.420 -0.221 RESID 57 (I): C 171.858 171.858 175.923 -4.065 RESID 57 (I): CA 57.508 57.508 61.672 -4.164 RESID 57 (I): CB 35.215 35.215 38.598 -3.383 N HA C CA CB H RESID 26 (K): 0.991 0.012 -1.275 -4.377 -3.693 ----- RESID 27 (E): 1.628 0.173 -2.115 -4.595 -2.400 ----- RESID 28 (K): 0.757 0.394 -2.180 -6.235 -2.825 ----- RESID 29 (K): 1.231 0.157 -2.479 -4.556 -2.264 ----- RESID 30 (K): -1.405 0.187 -2.942 -4.249 -2.049 ----- RESID 31 (G): -4.364 ----- -4.248 -4.056 ----- ----- RESID 32 (P): ----- -0.126 -1.979 -3.147 -3.898 ----- RESID 33 (E): 5.370 0.057 -2.800 -3.862 -3.125 ----- RESID 34 (K): 1.763 0.197 -1.572 -4.322 -3.759 ----- RESID 35 (T): 3.564 1.806 -1.061 -2.023 -4.153 ----- RESID 36 (D): -0.872 -0.388 -4.755 -4.010 -5.786 ----- RESID 37 (E): 0.752 -0.082 -3.512 -4.715 -3.636 ----- RESID 38 (Y): 3.036 -0.022 -2.029 -2.550 -2.888 ----- RESID 39 (L): -0.632 0.263 -3.338 -4.065 -2.145 ----- RESID 40 (L): 0.882 0.951 -3.164 -3.247 -2.341 ----- RESID 41 (A): -0.911 0.057 -2.332 -3.689 -3.456 ----- RESID 42 (R): 0.554 -0.298 -3.609 -2.477 -4.130 ----- RESID 43 (F): -3.407 0.453 -3.603 -6.576 -2.979 ----- RESID 44 (K): 1.369 -0.119 -2.107 -1.828 -2.325 ----- RESID 45 (G): 0.068 ----- -2.412 -3.302 ----- ----- RESID 46 (D): -3.810 -0.022 -2.056 -2.250 -2.604 ----- RESID 47 (G): 0.818 ----- -2.805 -2.188 ----- ----- RESID 48 (V): -3.069 0.301 -1.951 -3.062 -3.399 ----- RESID 49 (K): 1.056 0.309 -3.109 -4.663 -2.553 ----- RESID 50 (Y): 0.478 -0.305 -3.304 -0.833 -3.283 ----- RESID 51 (K): -1.203 0.053 -4.185 -4.477 -3.342 ----- RESID 52 (A): -0.402 0.041 -3.140 -4.557 -3.406 ----- RESID 53 (K): -1.919 0.104 -4.385 -5.227 -3.716 ----- RESID 54 (L): -0.728 0.134 -4.638 -4.479 -2.821 ----- RESID 55 (I): -4.807 0.119 -3.384 -4.017 -3.955 ----- RESID 56 (G): 1.534 ----- -3.227 -3.134 ----- ----- RESID 57 (I): -0.594 -0.221 -4.065 -4.164 -3.383 ----- DATA CS_STAT_INFO N RMS: 2.219 ppm Count: 32 Average Difference: 0.024 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 33 Average Difference: -0.159 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 3.058 ppm Count: 33 Average Difference: 2.906 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 3.990 ppm Count: 33 Average Difference: 3.804 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.342 ppm Count: 29 Average Difference: 3.249 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 120.998 2.165 RESID 25 (K): HA 4.432 4.432 4.246 0.186 RESID 25 (K): C 173.780 173.780 176.471 -2.691 RESID 25 (K): CA 52.743 52.743 57.222 -4.479 RESID 25 (K): CB 29.179 29.179 32.859 -3.680 RESID 26 (K): N 122.612 122.612 119.047 3.565 RESID 26 (K): HA 4.283 4.283 4.450 -0.167 RESID 26 (K): C 173.736 173.736 176.232 -2.496 RESID 26 (K): CA 52.621 52.621 55.905 -3.284 RESID 26 (K): CB 29.325 29.325 34.563 -5.238 RESID 27 (E): N 122.511 122.511 125.144 -2.633 RESID 27 (E): HA 4.268 4.268 4.083 0.185 RESID 27 (E): C 173.562 173.562 176.709 -3.147 RESID 27 (E): CA 52.535 52.535 59.132 -6.597 RESID 27 (E): CB 26.714 26.714 29.646 -2.932 RESID 28 (K): N 123.542 123.542 117.117 6.425 RESID 28 (K): HA 4.255 4.255 4.074 0.181 RESID 28 (K): C 173.649 173.649 176.229 -2.580 RESID 28 (K): CA 52.503 52.503 56.699 -4.196 RESID 28 (K): CB 29.336 29.336 32.409 -3.073 RESID 29 (K): N 123.541 123.541 119.952 3.589 RESID 29 (K): HA 4.261 4.261 3.941 0.320 RESID 29 (K): C 173.668 173.668 175.723 -2.055 RESID 29 (K): CA 52.457 52.457 56.737 -4.280 RESID 29 (K): CB 29.346 29.346 30.917 -1.571 RESID 30 (K): N 123.696 123.696 123.213 0.483 RESID 30 (K): HA 4.303 4.303 4.195 0.108 RESID 30 (K): C 174.004 174.004 177.617 -3.613 RESID 30 (K): CA 52.522 52.522 57.495 -4.973 RESID 30 (K): CB 29.553 29.553 32.651 -3.098 RESID 31 (G): N 110.736 110.736 114.402 -3.666 RESID 31 (G): C 168.877 168.877 172.951 -4.074 RESID 31 (G): CA 40.520 40.520 44.416 -3.896 RESID 32 (P): HA 4.402 4.402 4.500 -0.098 RESID 32 (P): C 174.308 174.308 176.618 -2.310 RESID 32 (P): CA 59.186 59.186 62.510 -3.324 RESID 32 (P): CB 28.434 28.434 32.511 -4.077 RESID 33 (E): N 121.419 121.419 115.910 5.509 RESID 33 (E): HA 4.262 4.262 4.233 0.029 RESID 33 (E): C 173.883 173.883 176.841 -2.958 RESID 33 (E): CA 52.751 52.751 57.028 -4.277 RESID 33 (E): CB 26.538 26.538 29.187 -2.649 RESID 34 (K): N 122.500 122.500 119.664 2.836 RESID 34 (K): HA 4.394 4.394 4.140 0.254 RESID 34 (K): C 174.352 174.352 176.011 -1.659 RESID 34 (K): CA 52.548 52.548 56.876 -4.327 RESID 34 (K): CB 29.297 29.297 33.045 -3.748 RESID 35 (T): N 116.471 116.471 111.306 5.165 RESID 35 (T): HA 4.151 4.151 2.334 1.817 RESID 35 (T): C 172.139 172.139 172.900 -0.761 RESID 35 (T): CA 60.091 60.091 61.706 -1.615 RESID 35 (T): CB 65.388 65.388 69.998 -4.610 RESID 36 (D): N 120.494 120.494 120.898 -0.404 RESID 36 (D): HA 4.412 4.412 4.835 -0.423 RESID 36 (D): C 173.604 173.604 178.276 -4.672 RESID 36 (D): CA 51.553 51.553 55.664 -4.111 RESID 36 (D): CB 35.813 35.813 41.532 -5.718 RESID 37 (E): N 120.459 120.459 119.572 0.887 RESID 37 (E): HA 4.094 4.094 4.152 -0.058 RESID 37 (E): C 174.696 174.696 178.277 -3.581 RESID 37 (E): CA 54.159 54.159 58.769 -4.610 RESID 37 (E): CB 25.855 25.855 29.369 -3.514 RESID 38 (Y): N 120.652 120.652 117.521 3.131 RESID 38 (Y): HA 4.400 4.400 4.394 0.006 RESID 38 (Y): C 174.195 174.195 175.984 -1.789 RESID 38 (Y): CA 55.793 55.793 58.449 -2.656 RESID 38 (Y): CB 34.569 34.569 37.528 -2.959 RESID 39 (L): N 120.954 120.954 121.540 -0.586 RESID 39 (L): HA 3.952 3.952 3.713 0.239 RESID 39 (L): C 175.464 175.464 178.757 -3.293 RESID 39 (L): CA 53.934 53.934 58.135 -4.201 RESID 39 (L): CB 38.514 38.514 40.592 -2.078 RESID 40 (L): N 117.546 117.546 116.509 1.037 RESID 40 (L): HA 4.084 4.084 3.089 0.995 RESID 40 (L): C 175.709 175.709 178.847 -3.138 RESID 40 (L): CA 53.513 53.513 56.816 -3.303 RESID 40 (L): CB 37.771 37.771 40.049 -2.278 RESID 41 (A): N 120.206 120.206 120.653 -0.447 RESID 41 (A): HA 4.072 4.072 4.015 0.057 RESID 41 (A): C 177.428 177.428 180.069 -2.641 RESID 41 (A): CA 51.126 51.126 54.783 -3.657 RESID 41 (A): CB 14.780 14.780 18.288 -3.508 RESID 42 (R): N 117.440 117.440 117.373 0.067 RESID 42 (R): HA 4.056 4.056 4.307 -0.251 RESID 42 (R): C 174.758 174.758 178.382 -3.624 RESID 42 (R): CA 53.809 53.809 56.134 -2.325 RESID 42 (R): CB 25.921 25.921 29.829 -3.908 RESID 43 (F): N 117.423 117.423 119.619 -2.196 RESID 43 (F): HA 4.572 4.572 4.104 0.468 RESID 43 (F): C 173.259 173.259 176.572 -3.313 RESID 43 (F): CA 54.930 54.930 60.460 -5.530 RESID 43 (F): CB 35.522 35.522 38.400 -2.877 RESID 44 (K): N 119.081 119.081 118.833 0.248 RESID 44 (K): HA 4.074 4.074 4.132 -0.058 RESID 44 (K): C 174.903 174.903 177.356 -2.453 RESID 44 (K): CA 54.765 54.765 56.520 -1.755 RESID 44 (K): CB 28.883 28.883 31.066 -2.183 RESID 45 (G): N 108.400 108.400 108.753 -0.353 RESID 45 (G): C 172.596 172.596 174.267 -1.671 RESID 45 (G): CA 42.389 42.389 45.283 -2.894 RESID 46 (D): N 120.595 120.595 121.768 -1.173 RESID 46 (D): HA 4.610 4.610 4.671 -0.061 RESID 46 (D): C 174.568 174.568 176.841 -2.273 RESID 46 (D): CA 51.540 51.540 54.547 -3.007 RESID 46 (D): CB 36.249 36.249 39.672 -3.424 RESID 47 (G): N 108.925 108.925 107.652 1.273 RESID 47 (G): C 172.152 172.152 174.364 -2.212 RESID 47 (G): CA 43.502 43.502 45.637 -2.135 RESID 48 (V): N 119.548 119.548 122.120 -2.572 RESID 48 (V): HA 3.764 3.764 3.363 0.401 RESID 48 (V): C 174.894 174.894 176.646 -1.752 RESID 48 (V): CA 61.430 61.430 65.950 -4.520 RESID 48 (V): CB 28.106 28.106 31.704 -3.598 RESID 49 (K): N 120.856 120.856 119.724 1.132 RESID 49 (K): HA 4.059 4.059 3.731 0.328 RESID 49 (K): C 175.545 175.545 178.649 -3.104 RESID 49 (K): CA 54.765 54.765 59.351 -4.586 RESID 49 (K): CB 28.675 28.675 31.241 -2.566 RESID 50 (Y): N 117.994 117.994 117.628 0.366 RESID 50 (Y): HA 4.376 4.376 4.690 -0.314 RESID 50 (Y): C 174.292 174.292 177.653 -3.361 RESID 50 (Y): CA 56.534 56.534 57.255 -0.721 RESID 50 (Y): CB 34.319 34.319 37.532 -3.213 RESID 51 (K): N 120.354 120.354 121.575 -1.221 RESID 51 (K): HA 3.932 3.932 3.977 -0.045 RESID 51 (K): C 174.680 174.680 178.958 -4.278 RESID 51 (K): CA 55.577 55.577 59.785 -4.208 RESID 51 (K): CB 28.509 28.509 31.893 -3.384 RESID 52 (A): N 120.186 120.186 121.154 -0.968 RESID 52 (A): HA 4.072 4.072 4.037 0.035 RESID 52 (A): C 176.530 176.530 179.649 -3.119 RESID 52 (A): CA 50.718 50.718 55.412 -4.694 RESID 52 (A): CB 14.812 14.812 18.246 -3.434 RESID 53 (K): N 116.894 116.894 118.300 -1.406 RESID 53 (K): HA 4.126 4.126 4.062 0.064 RESID 53 (K): C 174.833 174.833 178.595 -3.762 RESID 53 (K): CA 53.962 53.962 58.755 -4.793 RESID 53 (K): CB 28.773 28.773 32.517 -3.744 RESID 54 (L): N 118.047 118.047 117.993 0.054 RESID 54 (L): HA 4.181 4.181 4.051 0.130 RESID 54 (L): C 174.274 174.274 179.195 -4.921 RESID 54 (L): CA 52.844 52.844 56.956 -4.112 RESID 54 (L): CB 38.948 38.948 41.883 -2.935 RESID 55 (I): N 113.992 113.992 117.999 -4.007 RESID 55 (I): HA 4.190 4.190 4.026 0.164 RESID 55 (I): C 173.572 173.572 177.241 -3.669 RESID 55 (I): CA 57.711 57.711 61.212 -3.502 RESID 55 (I): CB 34.774 34.774 38.808 -4.034 RESID 56 (G): N 109.333 109.333 108.929 0.404 RESID 56 (G): C 171.340 171.340 175.269 -3.929 RESID 56 (G): CA 41.754 41.754 45.660 -3.906 RESID 57 (I): N 117.833 117.833 116.934 0.899 RESID 57 (I): HA 4.199 4.199 4.075 0.124 RESID 57 (I): C 171.858 171.858 176.408 -4.550 RESID 57 (I): CA 57.508 57.508 61.511 -4.003 RESID 57 (I): CB 35.215 35.215 38.128 -2.913 N HA C CA CB H RESID 26 (K): 3.565 -0.167 -2.496 -3.284 -5.238 ----- RESID 27 (E): -2.633 0.185 -3.147 -6.597 -2.932 ----- RESID 28 (K): 6.425 0.181 -2.580 -4.196 -3.073 ----- RESID 29 (K): 3.589 0.320 -2.055 -4.280 -1.571 ----- RESID 30 (K): 0.483 0.108 -3.613 -4.973 -3.098 ----- RESID 31 (G): -3.666 ----- -4.074 -3.896 ----- ----- RESID 32 (P): ----- -0.098 -2.310 -3.324 -4.077 ----- RESID 33 (E): 5.509 0.029 -2.958 -4.277 -2.649 ----- RESID 34 (K): 2.836 0.254 -1.659 -4.327 -3.748 ----- RESID 35 (T): 5.165 1.817 -0.761 -1.615 -4.610 ----- RESID 36 (D): -0.404 -0.423 -4.672 -4.111 -5.718 ----- RESID 37 (E): 0.887 -0.058 -3.581 -4.610 -3.514 ----- RESID 38 (Y): 3.131 0.006 -1.789 -2.656 -2.959 ----- RESID 39 (L): -0.586 0.239 -3.293 -4.201 -2.078 ----- RESID 40 (L): 1.037 0.995 -3.138 -3.303 -2.278 ----- RESID 41 (A): -0.447 0.057 -2.641 -3.657 -3.508 ----- RESID 42 (R): 0.067 -0.251 -3.624 -2.325 -3.908 ----- RESID 43 (F): -2.196 0.468 -3.313 -5.530 -2.877 ----- RESID 44 (K): 0.248 -0.058 -2.453 -1.755 -2.183 ----- RESID 45 (G): -0.353 ----- -1.671 -2.894 ----- ----- RESID 46 (D): -1.173 -0.061 -2.273 -3.007 -3.424 ----- RESID 47 (G): 1.273 ----- -2.212 -2.135 ----- ----- RESID 48 (V): -2.572 0.401 -1.752 -4.520 -3.598 ----- RESID 49 (K): 1.132 0.328 -3.104 -4.586 -2.566 ----- RESID 50 (Y): 0.366 -0.314 -3.361 -0.721 -3.213 ----- RESID 51 (K): -1.221 -0.045 -4.278 -4.208 -3.384 ----- RESID 52 (A): -0.968 0.035 -3.119 -4.694 -3.434 ----- RESID 53 (K): -1.406 0.064 -3.762 -4.793 -3.744 ----- RESID 54 (L): 0.054 0.130 -4.921 -4.112 -2.935 ----- RESID 55 (I): -4.007 0.164 -3.669 -3.502 -4.034 ----- RESID 56 (G): 0.404 ----- -3.929 -3.906 ----- ----- RESID 57 (I): 0.899 0.124 -4.550 -4.003 -2.913 ----- DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 32 Average Difference: -0.550 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 33 Average Difference: -0.168 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 3.161 ppm Count: 33 Average Difference: 3.014 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 3.947 ppm Count: 33 Average Difference: 3.772 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 3.455 ppm Count: 29 Average Difference: 3.343 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 125.464 -2.301 RESID 25 (K): HA 4.432 4.432 4.190 0.242 RESID 25 (K): C 173.780 173.780 176.181 -2.401 RESID 25 (K): CA 52.743 52.743 56.238 -3.495 RESID 25 (K): CB 29.179 29.179 31.271 -2.092 RESID 26 (K): N 122.612 122.612 120.784 1.828 RESID 26 (K): HA 4.283 4.283 3.995 0.288 RESID 26 (K): C 173.736 173.736 177.178 -3.442 RESID 26 (K): CA 52.621 52.621 57.359 -4.738 RESID 26 (K): CB 29.325 29.325 33.013 -3.688 RESID 27 (E): N 122.511 122.511 118.697 3.814 RESID 27 (E): HA 4.268 4.268 3.829 0.439 RESID 27 (E): C 173.562 173.562 176.935 -3.373 RESID 27 (E): CA 52.535 52.535 58.663 -6.128 RESID 27 (E): CB 26.714 26.714 28.810 -2.096 RESID 28 (K): N 123.542 123.542 123.183 0.359 RESID 28 (K): HA 4.255 4.255 4.108 0.147 RESID 28 (K): C 173.649 173.649 176.155 -2.506 RESID 28 (K): CA 52.503 52.503 56.472 -3.969 RESID 28 (K): CB 29.336 29.336 32.667 -3.331 RESID 29 (K): N 123.541 123.541 123.983 -0.442 RESID 29 (K): HA 4.261 4.261 3.903 0.358 RESID 29 (K): C 173.668 173.668 176.267 -2.599 RESID 29 (K): CA 52.457 52.457 57.511 -5.054 RESID 29 (K): CB 29.346 29.346 31.543 -2.197 RESID 30 (K): N 123.696 123.696 126.498 -2.802 RESID 30 (K): HA 4.303 4.303 4.175 0.128 RESID 30 (K): C 174.004 174.004 176.992 -2.988 RESID 30 (K): CA 52.522 52.522 57.108 -4.586 RESID 30 (K): CB 29.553 29.553 32.586 -3.033 RESID 31 (G): N 110.736 110.736 112.883 -2.147 RESID 31 (G): C 168.877 168.877 173.207 -4.330 RESID 31 (G): CA 40.520 40.520 44.478 -3.958 RESID 32 (P): HA 4.402 4.402 4.503 -0.101 RESID 32 (P): C 174.308 174.308 176.203 -1.895 RESID 32 (P): CA 59.186 59.186 62.579 -3.393 RESID 32 (P): CB 28.434 28.434 32.588 -4.154 RESID 33 (E): N 121.419 121.419 116.680 4.739 RESID 33 (E): HA 4.262 4.262 4.254 0.008 RESID 33 (E): C 173.883 173.883 176.738 -2.855 RESID 33 (E): CA 52.751 52.751 56.112 -3.361 RESID 33 (E): CB 26.538 26.538 29.633 -3.095 RESID 34 (K): N 122.500 122.500 120.758 1.742 RESID 34 (K): HA 4.394 4.394 4.145 0.249 RESID 34 (K): C 174.352 174.352 175.800 -1.448 RESID 34 (K): CA 52.548 52.548 57.364 -4.816 RESID 34 (K): CB 29.297 29.297 32.959 -3.662 RESID 35 (T): N 116.471 116.471 111.815 4.656 RESID 35 (T): HA 4.151 4.151 2.424 1.727 RESID 35 (T): C 172.139 172.139 173.245 -1.106 RESID 35 (T): CA 60.091 60.091 61.651 -1.560 RESID 35 (T): CB 65.388 65.388 69.537 -4.149 RESID 36 (D): N 120.494 120.494 121.157 -0.663 RESID 36 (D): HA 4.412 4.412 4.783 -0.371 RESID 36 (D): C 173.604 173.604 178.338 -4.734 RESID 36 (D): CA 51.553 51.553 55.304 -3.751 RESID 36 (D): CB 35.813 35.813 41.259 -5.446 RESID 37 (E): N 120.459 120.459 119.456 1.003 RESID 37 (E): HA 4.094 4.094 4.160 -0.066 RESID 37 (E): C 174.696 174.696 178.579 -3.883 RESID 37 (E): CA 54.159 54.159 58.807 -4.649 RESID 37 (E): CB 25.855 25.855 29.411 -3.556 RESID 38 (Y): N 120.652 120.652 118.044 2.608 RESID 38 (Y): HA 4.400 4.400 4.398 0.002 RESID 38 (Y): C 174.195 174.195 176.196 -2.001 RESID 38 (Y): CA 55.793 55.793 58.491 -2.698 RESID 38 (Y): CB 34.569 34.569 37.533 -2.964 RESID 39 (L): N 120.954 120.954 121.125 -0.171 RESID 39 (L): HA 3.952 3.952 3.695 0.257 RESID 39 (L): C 175.464 175.464 179.094 -3.630 RESID 39 (L): CA 53.934 53.934 58.025 -4.091 RESID 39 (L): CB 38.514 38.514 40.603 -2.089 RESID 40 (L): N 117.546 117.546 117.980 -0.434 RESID 40 (L): HA 4.084 4.084 3.201 0.883 RESID 40 (L): C 175.709 175.709 179.208 -3.499 RESID 40 (L): CA 53.513 53.513 56.961 -3.448 RESID 40 (L): CB 37.771 37.771 40.022 -2.251 RESID 41 (A): N 120.206 120.206 121.646 -1.440 RESID 41 (A): HA 4.072 4.072 3.935 0.137 RESID 41 (A): C 177.428 177.428 179.563 -2.135 RESID 41 (A): CA 51.126 51.126 54.838 -3.712 RESID 41 (A): CB 14.780 14.780 18.167 -3.387 RESID 42 (R): N 117.440 117.440 116.035 1.405 RESID 42 (R): HA 4.056 4.056 4.298 -0.242 RESID 42 (R): C 174.758 174.758 178.346 -3.588 RESID 42 (R): CA 53.809 53.809 57.115 -3.306 RESID 42 (R): CB 25.921 25.921 30.410 -4.489 RESID 43 (F): N 117.423 117.423 119.850 -2.427 RESID 43 (F): HA 4.572 4.572 4.242 0.330 RESID 43 (F): C 173.259 173.259 176.744 -3.485 RESID 43 (F): CA 54.930 54.930 59.877 -4.947 RESID 43 (F): CB 35.522 35.522 38.280 -2.758 RESID 44 (K): N 119.081 119.081 118.214 0.867 RESID 44 (K): HA 4.074 4.074 4.235 -0.161 RESID 44 (K): C 174.903 174.903 178.261 -3.358 RESID 44 (K): CA 54.765 54.765 56.129 -1.364 RESID 44 (K): CB 28.883 28.883 30.939 -2.056 RESID 45 (G): N 108.400 108.400 109.342 -0.942 RESID 45 (G): C 172.596 172.596 174.421 -1.825 RESID 45 (G): CA 42.389 42.389 46.715 -4.326 RESID 46 (D): N 120.595 120.595 121.044 -0.449 RESID 46 (D): HA 4.610 4.610 4.677 -0.067 RESID 46 (D): C 174.568 174.568 177.049 -2.481 RESID 46 (D): CA 51.540 51.540 54.058 -2.518 RESID 46 (D): CB 36.249 36.249 39.933 -3.684 RESID 47 (G): N 108.925 108.925 108.406 0.519 RESID 47 (G): C 172.152 172.152 174.964 -2.812 RESID 47 (G): CA 43.502 43.502 45.868 -2.366 RESID 48 (V): N 119.548 119.548 122.112 -2.564 RESID 48 (V): HA 3.764 3.764 3.478 0.286 RESID 48 (V): C 174.894 174.894 176.887 -1.993 RESID 48 (V): CA 61.430 61.430 64.936 -3.506 RESID 48 (V): CB 28.106 28.106 31.571 -3.465 RESID 49 (K): N 120.856 120.856 119.758 1.098 RESID 49 (K): HA 4.059 4.059 3.780 0.279 RESID 49 (K): C 175.545 175.545 178.574 -3.029 RESID 49 (K): CA 54.765 54.765 59.483 -4.718 RESID 49 (K): CB 28.675 28.675 31.237 -2.562 RESID 50 (Y): N 117.994 117.994 117.143 0.851 RESID 50 (Y): HA 4.376 4.376 4.723 -0.347 RESID 50 (Y): C 174.292 174.292 177.695 -3.403 RESID 50 (Y): CA 56.534 56.534 57.647 -1.113 RESID 50 (Y): CB 34.319 34.319 37.638 -3.319 RESID 51 (K): N 120.354 120.354 121.352 -0.998 RESID 51 (K): HA 3.932 3.932 3.992 -0.060 RESID 51 (K): C 174.680 174.680 179.002 -4.322 RESID 51 (K): CA 55.577 55.577 59.817 -4.240 RESID 51 (K): CB 28.509 28.509 31.874 -3.365 RESID 52 (A): N 120.186 120.186 121.101 -0.915 RESID 52 (A): HA 4.072 4.072 4.071 0.001 RESID 52 (A): C 176.530 176.530 179.489 -2.959 RESID 52 (A): CA 50.718 50.718 55.282 -4.564 RESID 52 (A): CB 14.812 14.812 18.301 -3.489 RESID 53 (K): N 116.894 116.894 119.256 -2.362 RESID 53 (K): HA 4.126 4.126 3.962 0.164 RESID 53 (K): C 174.833 174.833 179.176 -4.343 RESID 53 (K): CA 53.962 53.962 59.348 -5.386 RESID 53 (K): CB 28.773 28.773 32.420 -3.647 RESID 54 (L): N 118.047 118.047 118.359 -0.312 RESID 54 (L): HA 4.181 4.181 4.057 0.124 RESID 54 (L): C 174.274 174.274 178.911 -4.637 RESID 54 (L): CA 52.844 52.844 57.141 -4.297 RESID 54 (L): CB 38.948 38.948 41.981 -3.033 RESID 55 (I): N 113.992 113.992 117.565 -3.573 RESID 55 (I): HA 4.190 4.190 4.092 0.098 RESID 55 (I): C 173.572 173.572 177.223 -3.651 RESID 55 (I): CA 57.711 57.711 60.968 -3.257 RESID 55 (I): CB 34.774 34.774 38.847 -4.073 RESID 56 (G): N 109.333 109.333 109.021 0.312 RESID 56 (G): C 171.340 171.340 175.189 -3.849 RESID 56 (G): CA 41.754 41.754 45.731 -3.978 RESID 57 (I): N 117.833 117.833 116.730 1.103 RESID 57 (I): HA 4.199 4.199 4.075 0.124 RESID 57 (I): C 171.858 171.858 176.348 -4.490 RESID 57 (I): CA 57.508 57.508 61.528 -4.020 RESID 57 (I): CB 35.215 35.215 38.197 -2.982 N HA C CA CB H RESID 26 (K): 1.828 0.288 -3.442 -4.738 -3.688 ----- RESID 27 (E): 3.814 0.439 -3.373 -6.128 -2.096 ----- RESID 28 (K): 0.359 0.147 -2.506 -3.969 -3.331 ----- RESID 29 (K): -0.442 0.358 -2.599 -5.054 -2.197 ----- RESID 30 (K): -2.802 0.128 -2.988 -4.586 -3.033 ----- RESID 31 (G): -2.147 ----- -4.330 -3.958 ----- ----- RESID 32 (P): ----- -0.101 -1.895 -3.393 -4.154 ----- RESID 33 (E): 4.739 0.008 -2.855 -3.361 -3.095 ----- RESID 34 (K): 1.742 0.249 -1.448 -4.816 -3.662 ----- RESID 35 (T): 4.656 1.727 -1.106 -1.560 -4.149 ----- RESID 36 (D): -0.663 -0.371 -4.734 -3.751 -5.446 ----- RESID 37 (E): 1.003 -0.066 -3.883 -4.649 -3.556 ----- RESID 38 (Y): 2.608 0.002 -2.001 -2.698 -2.964 ----- RESID 39 (L): -0.171 0.257 -3.630 -4.091 -2.089 ----- RESID 40 (L): -0.434 0.883 -3.499 -3.448 -2.251 ----- RESID 41 (A): -1.440 0.137 -2.135 -3.712 -3.387 ----- RESID 42 (R): 1.405 -0.242 -3.588 -3.306 -4.489 ----- RESID 43 (F): -2.427 0.330 -3.485 -4.947 -2.758 ----- RESID 44 (K): 0.867 -0.161 -3.358 -1.364 -2.056 ----- RESID 45 (G): -0.942 ----- -1.825 -4.326 ----- ----- RESID 46 (D): -0.449 -0.067 -2.481 -2.518 -3.684 ----- RESID 47 (G): 0.519 ----- -2.812 -2.366 ----- ----- RESID 48 (V): -2.564 0.286 -1.993 -3.506 -3.465 ----- RESID 49 (K): 1.098 0.279 -3.029 -4.718 -2.562 ----- RESID 50 (Y): 0.851 -0.347 -3.403 -1.113 -3.319 ----- RESID 51 (K): -0.998 -0.060 -4.322 -4.240 -3.365 ----- RESID 52 (A): -0.915 0.001 -2.959 -4.564 -3.489 ----- RESID 53 (K): -2.362 0.164 -4.343 -5.386 -3.647 ----- RESID 54 (L): -0.312 0.124 -4.637 -4.297 -3.033 ----- RESID 55 (I): -3.573 0.098 -3.651 -3.257 -4.073 ----- RESID 56 (G): 0.312 ----- -3.849 -3.978 ----- ----- RESID 57 (I): 1.103 0.124 -4.490 -4.020 -2.982 ----- DATA CS_STAT_INFO N RMS: 2.044 ppm Count: 32 Average Difference: -0.061 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 33 Average Difference: -0.191 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 3.260 ppm Count: 33 Average Difference: 3.123 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 3.956 ppm Count: 33 Average Difference: 3.797 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 3.340 ppm Count: 29 Average Difference: 3.245 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.541 0.622 RESID 25 (K): HA 4.432 4.432 4.286 0.146 RESID 25 (K): C 173.780 173.780 174.619 -0.839 RESID 25 (K): CA 52.743 52.743 56.590 -3.847 RESID 25 (K): CB 29.179 29.179 32.922 -3.743 RESID 26 (K): N 122.612 122.612 124.395 -1.783 RESID 26 (K): HA 4.283 4.283 4.071 0.212 RESID 26 (K): C 173.736 173.736 176.774 -3.038 RESID 26 (K): CA 52.621 52.621 56.535 -3.914 RESID 26 (K): CB 29.325 29.325 32.176 -2.851 RESID 27 (E): N 122.511 122.511 121.246 1.265 RESID 27 (E): HA 4.268 4.268 3.923 0.345 RESID 27 (E): C 173.562 173.562 177.537 -3.975 RESID 27 (E): CA 52.535 52.535 59.057 -6.522 RESID 27 (E): CB 26.714 26.714 29.783 -3.069 RESID 28 (K): N 123.542 123.542 117.759 5.783 RESID 28 (K): HA 4.255 4.255 4.096 0.159 RESID 28 (K): C 173.649 173.649 177.305 -3.656 RESID 28 (K): CA 52.503 52.503 57.052 -4.549 RESID 28 (K): CB 29.336 29.336 31.851 -2.515 RESID 29 (K): N 123.541 123.541 120.547 2.994 RESID 29 (K): HA 4.261 4.261 4.137 0.124 RESID 29 (K): C 173.668 173.668 176.662 -2.994 RESID 29 (K): CA 52.457 52.457 57.185 -4.729 RESID 29 (K): CB 29.346 29.346 32.800 -3.454 RESID 30 (K): N 123.696 123.696 120.169 3.527 RESID 30 (K): HA 4.303 4.303 4.020 0.283 RESID 30 (K): C 174.004 174.004 177.152 -3.148 RESID 30 (K): CA 52.522 52.522 57.640 -5.118 RESID 30 (K): CB 29.553 29.553 31.422 -1.869 RESID 31 (G): N 110.736 110.736 113.514 -2.778 RESID 31 (G): C 168.877 168.877 172.647 -3.770 RESID 31 (G): CA 40.520 40.520 44.137 -3.617 RESID 32 (P): HA 4.402 4.402 4.539 -0.137 RESID 32 (P): C 174.308 174.308 176.754 -2.446 RESID 32 (P): CA 59.186 59.186 62.224 -3.038 RESID 32 (P): CB 28.434 28.434 32.703 -4.269 RESID 33 (E): N 121.419 121.419 117.478 3.941 RESID 33 (E): HA 4.262 4.262 4.253 0.009 RESID 33 (E): C 173.883 173.883 176.337 -2.454 RESID 33 (E): CA 52.751 52.751 56.563 -3.812 RESID 33 (E): CB 26.538 26.538 29.313 -2.775 RESID 34 (K): N 122.500 122.500 120.190 2.310 RESID 34 (K): HA 4.394 4.394 4.215 0.179 RESID 34 (K): C 174.352 174.352 175.416 -1.064 RESID 34 (K): CA 52.548 52.548 56.677 -4.129 RESID 34 (K): CB 29.297 29.297 32.896 -3.599 RESID 35 (T): N 116.471 116.471 109.441 7.030 RESID 35 (T): HA 4.151 4.151 2.347 1.804 RESID 35 (T): C 172.139 172.139 172.833 -0.694 RESID 35 (T): CA 60.091 60.091 62.158 -2.067 RESID 35 (T): CB 65.388 65.388 69.443 -4.055 RESID 36 (D): N 120.494 120.494 120.611 -0.117 RESID 36 (D): HA 4.412 4.412 4.793 -0.381 RESID 36 (D): C 173.604 173.604 178.285 -4.681 RESID 36 (D): CA 51.553 51.553 55.102 -3.549 RESID 36 (D): CB 35.813 35.813 41.389 -5.576 RESID 37 (E): N 120.459 120.459 119.463 0.996 RESID 37 (E): HA 4.094 4.094 4.168 -0.074 RESID 37 (E): C 174.696 174.696 178.439 -3.743 RESID 37 (E): CA 54.159 54.159 58.759 -4.600 RESID 37 (E): CB 25.855 25.855 29.363 -3.508 RESID 38 (Y): N 120.652 120.652 118.091 2.561 RESID 38 (Y): HA 4.400 4.400 4.403 -0.003 RESID 38 (Y): C 174.195 174.195 176.169 -1.974 RESID 38 (Y): CA 55.793 55.793 58.474 -2.681 RESID 38 (Y): CB 34.569 34.569 37.528 -2.959 RESID 39 (L): N 120.954 120.954 121.360 -0.406 RESID 39 (L): HA 3.952 3.952 3.716 0.236 RESID 39 (L): C 175.464 175.464 179.213 -3.749 RESID 39 (L): CA 53.934 53.934 58.187 -4.253 RESID 39 (L): CB 38.514 38.514 40.552 -2.038 RESID 40 (L): N 117.546 117.546 117.995 -0.449 RESID 40 (L): HA 4.084 4.084 3.326 0.758 RESID 40 (L): C 175.709 175.709 178.504 -2.795 RESID 40 (L): CA 53.513 53.513 57.146 -3.633 RESID 40 (L): CB 37.771 37.771 40.236 -2.465 RESID 41 (A): N 120.206 120.206 119.727 0.479 RESID 41 (A): HA 4.072 4.072 3.961 0.111 RESID 41 (A): C 177.428 177.428 179.293 -1.865 RESID 41 (A): CA 51.126 51.126 54.728 -3.602 RESID 41 (A): CB 14.780 14.780 18.286 -3.506 RESID 42 (R): N 117.440 117.440 115.677 1.763 RESID 42 (R): HA 4.056 4.056 4.348 -0.292 RESID 42 (R): C 174.758 174.758 178.171 -3.413 RESID 42 (R): CA 53.809 53.809 56.780 -2.971 RESID 42 (R): CB 25.921 25.921 30.442 -4.521 RESID 43 (F): N 117.423 117.423 121.688 -4.265 RESID 43 (F): HA 4.572 4.572 4.093 0.479 RESID 43 (F): C 173.259 173.259 176.962 -3.703 RESID 43 (F): CA 54.930 54.930 61.568 -6.638 RESID 43 (F): CB 35.522 35.522 38.525 -3.003 RESID 44 (K): N 119.081 119.081 116.872 2.209 RESID 44 (K): HA 4.074 4.074 4.208 -0.134 RESID 44 (K): C 174.903 174.903 177.803 -2.900 RESID 44 (K): CA 54.765 54.765 55.661 -0.896 RESID 44 (K): CB 28.883 28.883 30.919 -2.036 RESID 45 (G): N 108.400 108.400 108.933 -0.533 RESID 45 (G): C 172.596 172.596 174.682 -2.086 RESID 45 (G): CA 42.389 42.389 45.920 -3.531 RESID 46 (D): N 120.595 120.595 120.592 0.003 RESID 46 (D): HA 4.610 4.610 4.796 -0.186 RESID 46 (D): C 174.568 174.568 175.352 -0.784 RESID 46 (D): CA 51.540 51.540 53.859 -2.319 RESID 46 (D): CB 36.249 36.249 38.983 -2.734 RESID 47 (G): N 108.925 108.925 107.549 1.376 RESID 47 (G): C 172.152 172.152 174.109 -1.957 RESID 47 (G): CA 43.502 43.502 45.516 -2.014 RESID 48 (V): N 119.548 119.548 122.422 -2.874 RESID 48 (V): HA 3.764 3.764 3.566 0.198 RESID 48 (V): C 174.894 174.894 176.619 -1.725 RESID 48 (V): CA 61.430 61.430 64.163 -2.733 RESID 48 (V): CB 28.106 28.106 31.670 -3.564 RESID 49 (K): N 120.856 120.856 120.103 0.753 RESID 49 (K): HA 4.059 4.059 3.773 0.286 RESID 49 (K): C 175.545 175.545 178.360 -2.815 RESID 49 (K): CA 54.765 54.765 59.446 -4.681 RESID 49 (K): CB 28.675 28.675 30.944 -2.269 RESID 50 (Y): N 117.994 117.994 116.925 1.069 RESID 50 (Y): HA 4.376 4.376 4.611 -0.235 RESID 50 (Y): C 174.292 174.292 177.462 -3.170 RESID 50 (Y): CA 56.534 56.534 57.694 -1.160 RESID 50 (Y): CB 34.319 34.319 37.415 -3.096 RESID 51 (K): N 120.354 120.354 121.379 -1.025 RESID 51 (K): HA 3.932 3.932 3.910 0.022 RESID 51 (K): C 174.680 174.680 178.792 -4.112 RESID 51 (K): CA 55.577 55.577 59.787 -4.210 RESID 51 (K): CB 28.509 28.509 31.919 -3.410 RESID 52 (A): N 120.186 120.186 120.737 -0.551 RESID 52 (A): HA 4.072 4.072 3.967 0.105 RESID 52 (A): C 176.530 176.530 179.819 -3.289 RESID 52 (A): CA 50.718 50.718 55.417 -4.699 RESID 52 (A): CB 14.812 14.812 18.121 -3.309 RESID 53 (K): N 116.894 116.894 117.710 -0.816 RESID 53 (K): HA 4.126 4.126 4.056 0.070 RESID 53 (K): C 174.833 174.833 178.688 -3.855 RESID 53 (K): CA 53.962 53.962 58.992 -5.030 RESID 53 (K): CB 28.773 28.773 32.539 -3.766 RESID 54 (L): N 118.047 118.047 118.321 -0.274 RESID 54 (L): HA 4.181 4.181 4.048 0.133 RESID 54 (L): C 174.274 174.274 179.255 -4.981 RESID 54 (L): CA 52.844 52.844 57.052 -4.208 RESID 54 (L): CB 38.948 38.948 41.935 -2.987 RESID 55 (I): N 113.992 113.992 118.414 -4.422 RESID 55 (I): HA 4.190 4.190 4.019 0.171 RESID 55 (I): C 173.572 173.572 176.943 -3.371 RESID 55 (I): CA 57.711 57.711 61.452 -3.741 RESID 55 (I): CB 34.774 34.774 38.860 -4.086 RESID 56 (G): N 109.333 109.333 108.637 0.696 RESID 56 (G): C 171.340 171.340 174.936 -3.596 RESID 56 (G): CA 41.754 41.754 45.212 -3.458 RESID 57 (I): N 117.833 117.833 118.036 -0.203 RESID 57 (I): HA 4.199 4.199 4.184 0.015 RESID 57 (I): C 171.858 171.858 176.904 -5.046 RESID 57 (I): CA 57.508 57.508 61.389 -3.881 RESID 57 (I): CB 35.215 35.215 38.119 -2.904 N HA C CA CB H RESID 26 (K): -1.783 0.212 -3.038 -3.914 -2.851 ----- RESID 27 (E): 1.265 0.345 -3.975 -6.522 -3.069 ----- RESID 28 (K): 5.783 0.159 -3.656 -4.549 -2.515 ----- RESID 29 (K): 2.994 0.124 -2.994 -4.729 -3.454 ----- RESID 30 (K): 3.527 0.283 -3.148 -5.118 -1.869 ----- RESID 31 (G): -2.778 ----- -3.770 -3.617 ----- ----- RESID 32 (P): ----- -0.137 -2.446 -3.038 -4.269 ----- RESID 33 (E): 3.941 0.009 -2.454 -3.812 -2.775 ----- RESID 34 (K): 2.310 0.179 -1.064 -4.129 -3.599 ----- RESID 35 (T): 7.030 1.804 -0.694 -2.067 -4.055 ----- RESID 36 (D): -0.117 -0.381 -4.681 -3.549 -5.576 ----- RESID 37 (E): 0.996 -0.074 -3.743 -4.600 -3.508 ----- RESID 38 (Y): 2.561 -0.003 -1.974 -2.681 -2.959 ----- RESID 39 (L): -0.406 0.236 -3.749 -4.253 -2.038 ----- RESID 40 (L): -0.449 0.758 -2.795 -3.633 -2.465 ----- RESID 41 (A): 0.479 0.111 -1.865 -3.602 -3.506 ----- RESID 42 (R): 1.763 -0.292 -3.413 -2.971 -4.521 ----- RESID 43 (F): -4.265 0.479 -3.703 -6.638 -3.003 ----- RESID 44 (K): 2.209 -0.134 -2.900 -0.896 -2.036 ----- RESID 45 (G): -0.533 ----- -2.086 -3.531 ----- ----- RESID 46 (D): 0.003 -0.186 -0.784 -2.319 -2.734 ----- RESID 47 (G): 1.376 ----- -1.957 -2.014 ----- ----- RESID 48 (V): -2.874 0.198 -1.725 -2.733 -3.564 ----- RESID 49 (K): 0.753 0.286 -2.815 -4.681 -2.269 ----- RESID 50 (Y): 1.069 -0.235 -3.170 -1.160 -3.096 ----- RESID 51 (K): -1.025 0.022 -4.112 -4.210 -3.410 ----- RESID 52 (A): -0.551 0.105 -3.289 -4.699 -3.309 ----- RESID 53 (K): -0.816 0.070 -3.855 -5.030 -3.766 ----- RESID 54 (L): -0.274 0.133 -4.981 -4.208 -2.987 ----- RESID 55 (I): -4.422 0.171 -3.371 -3.741 -4.086 ----- RESID 56 (G): 0.696 ----- -3.596 -3.458 ----- ----- RESID 57 (I): -0.203 0.015 -5.046 -3.881 -2.904 ----- DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 32 Average Difference: -0.590 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 33 Average Difference: -0.164 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 3.170 ppm Count: 33 Average Difference: 2.960 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 3.952 ppm Count: 33 Average Difference: 3.752 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 3.335 ppm Count: 29 Average Difference: 3.239 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 122.121 1.042 RESID 25 (K): HA 4.432 4.432 4.103 0.329 RESID 25 (K): C 173.780 173.780 177.372 -3.592 RESID 25 (K): CA 52.743 52.743 58.045 -5.303 RESID 25 (K): CB 29.179 29.179 32.495 -3.316 RESID 26 (K): N 122.612 122.612 118.489 4.123 RESID 26 (K): HA 4.283 4.283 4.070 0.213 RESID 26 (K): C 173.736 173.736 176.606 -2.870 RESID 26 (K): CA 52.621 52.621 57.903 -5.282 RESID 26 (K): CB 29.325 29.325 32.592 -3.267 RESID 27 (E): N 122.511 122.511 117.610 4.901 RESID 27 (E): HA 4.268 4.268 4.113 0.155 RESID 27 (E): C 173.562 173.562 175.089 -1.527 RESID 27 (E): CA 52.535 52.535 56.654 -4.119 RESID 27 (E): CB 26.714 26.714 29.183 -2.469 RESID 28 (K): N 123.542 123.542 123.648 -0.106 RESID 28 (K): HA 4.255 4.255 4.055 0.200 RESID 28 (K): C 173.649 173.649 176.661 -3.012 RESID 28 (K): CA 52.503 52.503 57.062 -4.559 RESID 28 (K): CB 29.336 29.336 32.734 -3.398 RESID 29 (K): N 123.541 123.541 126.189 -2.648 RESID 29 (K): HA 4.261 4.261 4.016 0.245 RESID 29 (K): C 173.668 173.668 176.112 -2.444 RESID 29 (K): CA 52.457 52.457 56.998 -4.541 RESID 29 (K): CB 29.346 29.346 31.223 -1.877 RESID 30 (K): N 123.696 123.696 123.010 0.686 RESID 30 (K): HA 4.303 4.303 4.085 0.218 RESID 30 (K): C 174.004 174.004 177.375 -3.371 RESID 30 (K): CA 52.522 52.522 56.680 -4.158 RESID 30 (K): CB 29.553 29.553 32.553 -3.001 RESID 31 (G): N 110.736 110.736 111.961 -1.225 RESID 31 (G): C 168.877 168.877 173.411 -4.534 RESID 31 (G): CA 40.520 40.520 44.017 -3.497 RESID 32 (P): HA 4.402 4.402 4.438 -0.036 RESID 32 (P): C 174.308 174.308 176.495 -2.187 RESID 32 (P): CA 59.186 59.186 62.779 -3.592 RESID 32 (P): CB 28.434 28.434 33.040 -4.606 RESID 33 (E): N 121.419 121.419 120.249 1.170 RESID 33 (E): HA 4.262 4.262 4.243 0.019 RESID 33 (E): C 173.883 173.883 175.972 -2.089 RESID 33 (E): CA 52.751 52.751 56.209 -3.458 RESID 33 (E): CB 26.538 26.538 29.837 -3.299 RESID 34 (K): N 122.500 122.500 121.383 1.117 RESID 34 (K): HA 4.394 4.394 4.273 0.121 RESID 34 (K): C 174.352 174.352 175.326 -0.974 RESID 34 (K): CA 52.548 52.548 57.044 -4.496 RESID 34 (K): CB 29.297 29.297 32.219 -2.922 RESID 35 (T): N 116.471 116.471 114.961 1.510 RESID 35 (T): HA 4.151 4.151 2.703 1.448 RESID 35 (T): C 172.139 172.139 173.516 -1.377 RESID 35 (T): CA 60.091 60.091 61.794 -1.703 RESID 35 (T): CB 65.388 65.388 70.129 -4.741 RESID 36 (D): N 120.494 120.494 121.658 -1.164 RESID 36 (D): HA 4.412 4.412 4.813 -0.401 RESID 36 (D): C 173.604 173.604 177.692 -4.088 RESID 36 (D): CA 51.553 51.553 55.800 -4.247 RESID 36 (D): CB 35.813 35.813 41.963 -6.150 RESID 37 (E): N 120.459 120.459 120.433 0.026 RESID 37 (E): HA 4.094 4.094 4.104 -0.010 RESID 37 (E): C 174.696 174.696 178.370 -3.674 RESID 37 (E): CA 54.159 54.159 59.019 -4.860 RESID 37 (E): CB 25.855 25.855 29.642 -3.787 RESID 38 (Y): N 120.652 120.652 117.913 2.739 RESID 38 (Y): HA 4.400 4.400 4.397 0.003 RESID 38 (Y): C 174.195 174.195 176.254 -2.059 RESID 38 (Y): CA 55.793 55.793 57.563 -1.770 RESID 38 (Y): CB 34.569 34.569 37.755 -3.186 RESID 39 (L): N 120.954 120.954 121.502 -0.548 RESID 39 (L): HA 3.952 3.952 3.632 0.320 RESID 39 (L): C 175.464 175.464 178.749 -3.285 RESID 39 (L): CA 53.934 53.934 57.952 -4.018 RESID 39 (L): CB 38.514 38.514 40.562 -2.047 RESID 40 (L): N 117.546 117.546 117.183 0.363 RESID 40 (L): HA 4.084 4.084 2.969 1.115 RESID 40 (L): C 175.709 175.709 179.208 -3.499 RESID 40 (L): CA 53.513 53.513 57.080 -3.567 RESID 40 (L): CB 37.771 37.771 40.116 -2.345 RESID 41 (A): N 120.206 120.206 120.755 -0.549 RESID 41 (A): HA 4.072 4.072 3.941 0.131 RESID 41 (A): C 177.428 177.428 179.275 -1.847 RESID 41 (A): CA 51.126 51.126 54.705 -3.579 RESID 41 (A): CB 14.780 14.780 18.259 -3.479 RESID 42 (R): N 117.440 117.440 116.181 1.259 RESID 42 (R): HA 4.056 4.056 4.319 -0.263 RESID 42 (R): C 174.758 174.758 178.209 -3.451 RESID 42 (R): CA 53.809 53.809 57.189 -3.380 RESID 42 (R): CB 25.921 25.921 30.447 -4.526 RESID 43 (F): N 117.423 117.423 121.158 -3.735 RESID 43 (F): HA 4.572 4.572 4.065 0.507 RESID 43 (F): C 173.259 173.259 177.071 -3.812 RESID 43 (F): CA 54.930 54.930 60.888 -5.958 RESID 43 (F): CB 35.522 35.522 38.396 -2.874 RESID 44 (K): N 119.081 119.081 118.314 0.767 RESID 44 (K): HA 4.074 4.074 4.144 -0.070 RESID 44 (K): C 174.903 174.903 177.162 -2.259 RESID 44 (K): CA 54.765 54.765 56.923 -2.159 RESID 44 (K): CB 28.883 28.883 30.903 -2.020 RESID 45 (G): N 108.400 108.400 108.721 -0.321 RESID 45 (G): C 172.596 172.596 173.816 -1.220 RESID 45 (G): CA 42.389 42.389 45.124 -2.735 RESID 46 (D): N 120.595 120.595 122.228 -1.633 RESID 46 (D): HA 4.610 4.610 4.845 -0.235 RESID 46 (D): C 174.568 174.568 175.563 -0.995 RESID 46 (D): CA 51.540 51.540 53.220 -1.680 RESID 46 (D): CB 36.249 36.249 39.584 -3.335 RESID 47 (G): N 108.925 108.925 107.123 1.802 RESID 47 (G): C 172.152 172.152 174.040 -1.888 RESID 47 (G): CA 43.502 43.502 45.399 -1.897 RESID 48 (V): N 119.548 119.548 122.049 -2.501 RESID 48 (V): HA 3.764 3.764 3.416 0.348 RESID 48 (V): C 174.894 174.894 176.629 -1.735 RESID 48 (V): CA 61.430 61.430 64.666 -3.236 RESID 48 (V): CB 28.106 28.106 31.487 -3.381 RESID 49 (K): N 120.856 120.856 119.664 1.192 RESID 49 (K): HA 4.059 4.059 3.755 0.304 RESID 49 (K): C 175.545 175.545 178.384 -2.839 RESID 49 (K): CA 54.765 54.765 59.502 -4.737 RESID 49 (K): CB 28.675 28.675 31.082 -2.408 RESID 50 (Y): N 117.994 117.994 116.277 1.717 RESID 50 (Y): HA 4.376 4.376 4.656 -0.280 RESID 50 (Y): C 174.292 174.292 177.505 -3.213 RESID 50 (Y): CA 56.534 56.534 57.374 -0.840 RESID 50 (Y): CB 34.319 34.319 37.489 -3.170 RESID 51 (K): N 120.354 120.354 121.545 -1.191 RESID 51 (K): HA 3.932 3.932 3.919 0.013 RESID 51 (K): C 174.680 174.680 178.822 -4.142 RESID 51 (K): CA 55.577 55.577 59.970 -4.393 RESID 51 (K): CB 28.509 28.509 31.870 -3.361 RESID 52 (A): N 120.186 120.186 120.631 -0.445 RESID 52 (A): HA 4.072 4.072 3.984 0.088 RESID 52 (A): C 176.530 176.530 179.677 -3.147 RESID 52 (A): CA 50.718 50.718 55.327 -4.609 RESID 52 (A): CB 14.812 14.812 18.190 -3.378 RESID 53 (K): N 116.894 116.894 118.580 -1.686 RESID 53 (K): HA 4.126 4.126 4.023 0.103 RESID 53 (K): C 174.833 174.833 179.197 -4.364 RESID 53 (K): CA 53.962 53.962 59.154 -5.191 RESID 53 (K): CB 28.773 28.773 32.501 -3.728 RESID 54 (L): N 118.047 118.047 119.103 -1.056 RESID 54 (L): HA 4.181 4.181 4.013 0.168 RESID 54 (L): C 174.274 174.274 179.064 -4.790 RESID 54 (L): CA 52.844 52.844 57.388 -4.544 RESID 54 (L): CB 38.948 38.948 41.757 -2.809 RESID 55 (I): N 113.992 113.992 118.932 -4.940 RESID 55 (I): HA 4.190 4.190 4.048 0.142 RESID 55 (I): C 173.572 173.572 176.961 -3.389 RESID 55 (I): CA 57.711 57.711 61.763 -4.051 RESID 55 (I): CB 34.774 34.774 38.797 -4.022 RESID 56 (G): N 109.333 109.333 107.944 1.389 RESID 56 (G): C 171.340 171.340 174.699 -3.359 RESID 56 (G): CA 41.754 41.754 44.910 -3.156 RESID 57 (I): N 117.833 117.833 117.800 0.033 RESID 57 (I): HA 4.199 4.199 4.427 -0.228 RESID 57 (I): C 171.858 171.858 175.916 -4.058 RESID 57 (I): CA 57.508 57.508 61.663 -4.155 RESID 57 (I): CB 35.215 35.215 38.657 -3.442 N HA C CA CB H RESID 26 (K): 4.123 0.213 -2.870 -5.282 -3.267 ----- RESID 27 (E): 4.901 0.155 -1.527 -4.119 -2.469 ----- RESID 28 (K): -0.106 0.200 -3.012 -4.559 -3.398 ----- RESID 29 (K): -2.648 0.245 -2.444 -4.541 -1.877 ----- RESID 30 (K): 0.686 0.218 -3.371 -4.158 -3.001 ----- RESID 31 (G): -1.225 ----- -4.534 -3.497 ----- ----- RESID 32 (P): ----- -0.036 -2.187 -3.592 -4.606 ----- RESID 33 (E): 1.170 0.019 -2.089 -3.458 -3.299 ----- RESID 34 (K): 1.117 0.121 -0.974 -4.496 -2.922 ----- RESID 35 (T): 1.510 1.448 -1.377 -1.703 -4.741 ----- RESID 36 (D): -1.164 -0.401 -4.088 -4.247 -6.150 ----- RESID 37 (E): 0.026 -0.010 -3.674 -4.860 -3.787 ----- RESID 38 (Y): 2.739 0.003 -2.059 -1.770 -3.186 ----- RESID 39 (L): -0.548 0.320 -3.285 -4.018 -2.047 ----- RESID 40 (L): 0.363 1.115 -3.499 -3.567 -2.345 ----- RESID 41 (A): -0.549 0.131 -1.847 -3.579 -3.479 ----- RESID 42 (R): 1.259 -0.263 -3.451 -3.380 -4.526 ----- RESID 43 (F): -3.735 0.507 -3.812 -5.958 -2.874 ----- RESID 44 (K): 0.767 -0.070 -2.259 -2.159 -2.020 ----- RESID 45 (G): -0.321 ----- -1.220 -2.735 ----- ----- RESID 46 (D): -1.633 -0.235 -0.995 -1.680 -3.335 ----- RESID 47 (G): 1.802 ----- -1.888 -1.897 ----- ----- RESID 48 (V): -2.501 0.348 -1.735 -3.236 -3.381 ----- RESID 49 (K): 1.192 0.304 -2.839 -4.737 -2.408 ----- RESID 50 (Y): 1.717 -0.280 -3.213 -0.840 -3.170 ----- RESID 51 (K): -1.191 0.013 -4.142 -4.393 -3.361 ----- RESID 52 (A): -0.445 0.088 -3.147 -4.609 -3.378 ----- RESID 53 (K): -1.686 0.103 -4.364 -5.191 -3.728 ----- RESID 54 (L): -1.056 0.168 -4.790 -4.544 -2.809 ----- RESID 55 (I): -4.940 0.142 -3.389 -4.051 -4.022 ----- RESID 56 (G): 1.389 ----- -3.359 -3.156 ----- ----- RESID 57 (I): 0.033 -0.228 -4.058 -4.155 -3.442 ----- DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 32 Average Difference: -0.065 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 33 Average Difference: -0.164 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 3.068 ppm Count: 33 Average Difference: 2.882 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 3.928 ppm Count: 33 Average Difference: 3.742 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 3.438 ppm Count: 29 Average Difference: 3.322 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 25 (K): N 123.163 123.163 120.593 2.570 RESID 25 (K): HA 4.432 4.432 4.664 -0.232 RESID 25 (K): C 173.780 173.780 174.224 -0.444 RESID 25 (K): CA 52.743 52.743 55.797 -3.054 RESID 25 (K): CB 29.179 29.179 34.091 -4.912 RESID 26 (K): N 122.612 122.612 121.701 0.911 RESID 26 (K): HA 4.283 4.283 4.348 -0.065 RESID 26 (K): C 173.736 173.736 175.871 -2.135 RESID 26 (K): CA 52.621 52.621 56.701 -4.080 RESID 26 (K): CB 29.325 29.325 32.652 -3.327 RESID 27 (E): N 122.511 122.511 119.568 2.943 RESID 27 (E): HA 4.268 4.268 3.997 0.271 RESID 27 (E): C 173.562 173.562 176.636 -3.074 RESID 27 (E): CA 52.535 52.535 57.945 -5.410 RESID 27 (E): CB 26.714 26.714 29.171 -2.457 RESID 28 (K): N 123.542 123.542 120.046 3.496 RESID 28 (K): HA 4.255 4.255 4.129 0.126 RESID 28 (K): C 173.649 173.649 176.370 -2.721 RESID 28 (K): CA 52.503 52.503 56.281 -3.778 RESID 28 (K): CB 29.336 29.336 32.618 -3.282 RESID 29 (K): N 123.541 123.541 121.881 1.660 RESID 29 (K): HA 4.261 4.261 4.046 0.215 RESID 29 (K): C 173.668 173.668 177.077 -3.409 RESID 29 (K): CA 52.457 52.457 57.119 -4.662 RESID 29 (K): CB 29.346 29.346 32.367 -3.021 RESID 30 (K): N 123.696 123.696 123.803 -0.107 RESID 30 (K): HA 4.303 4.303 4.250 0.053 RESID 30 (K): C 174.004 174.004 177.401 -3.397 RESID 30 (K): CA 52.522 52.522 56.674 -4.152 RESID 30 (K): CB 29.553 29.553 33.301 -3.748 RESID 31 (G): N 110.736 110.736 108.166 2.570 RESID 31 (G): C 168.877 168.877 173.628 -4.751 RESID 31 (G): CA 40.520 40.520 44.211 -3.691 RESID 32 (P): HA 4.402 4.402 4.461 -0.059 RESID 32 (P): C 174.308 174.308 176.678 -2.370 RESID 32 (P): CA 59.186 59.186 62.611 -3.425 RESID 32 (P): CB 28.434 28.434 32.356 -3.922 RESID 33 (E): N 121.419 121.419 117.364 4.055 RESID 33 (E): HA 4.262 4.262 4.218 0.044 RESID 33 (E): C 173.883 173.883 175.927 -2.044 RESID 33 (E): CA 52.751 52.751 56.032 -3.280 RESID 33 (E): CB 26.538 26.538 29.690 -3.152 RESID 34 (K): N 122.500 122.500 119.462 3.038 RESID 34 (K): HA 4.394 4.394 4.136 0.258 RESID 34 (K): C 174.352 174.352 175.826 -1.474 RESID 34 (K): CA 52.548 52.548 56.971 -4.423 RESID 34 (K): CB 29.297 29.297 33.034 -3.737 RESID 35 (T): N 116.471 116.471 112.385 4.086 RESID 35 (T): HA 4.151 4.151 2.484 1.667 RESID 35 (T): C 172.139 172.139 173.155 -1.016 RESID 35 (T): CA 60.091 60.091 61.896 -1.805 RESID 35 (T): CB 65.388 65.388 69.365 -3.977 RESID 36 (D): N 120.494 120.494 121.899 -1.405 RESID 36 (D): HA 4.412 4.412 4.749 -0.337 RESID 36 (D): C 173.604 173.604 178.080 -4.476 RESID 36 (D): CA 51.553 51.553 56.058 -4.505 RESID 36 (D): CB 35.813 35.813 41.191 -5.378 RESID 37 (E): N 120.459 120.459 119.379 1.080 RESID 37 (E): HA 4.094 4.094 4.136 -0.042 RESID 37 (E): C 174.696 174.696 178.332 -3.636 RESID 37 (E): CA 54.159 54.159 58.675 -4.516 RESID 37 (E): CB 25.855 25.855 29.407 -3.552 RESID 38 (Y): N 120.652 120.652 117.642 3.010 RESID 38 (Y): HA 4.400 4.400 4.388 0.012 RESID 38 (Y): C 174.195 174.195 176.019 -1.824 RESID 38 (Y): CA 55.793 55.793 58.552 -2.759 RESID 38 (Y): CB 34.569 34.569 37.543 -2.974 RESID 39 (L): N 120.954 120.954 121.577 -0.623 RESID 39 (L): HA 3.952 3.952 3.727 0.225 RESID 39 (L): C 175.464 175.464 178.686 -3.222 RESID 39 (L): CA 53.934 53.934 58.021 -4.087 RESID 39 (L): CB 38.514 38.514 40.558 -2.044 RESID 40 (L): N 117.546 117.546 116.329 1.217 RESID 40 (L): HA 4.084 4.084 3.118 0.966 RESID 40 (L): C 175.709 175.709 178.811 -3.102 RESID 40 (L): CA 53.513 53.513 56.775 -3.262 RESID 40 (L): CB 37.771 37.771 39.983 -2.212 RESID 41 (A): N 120.206 120.206 121.138 -0.932 RESID 41 (A): HA 4.072 4.072 3.996 0.076 RESID 41 (A): C 177.428 177.428 179.554 -2.126 RESID 41 (A): CA 51.126 51.126 54.727 -3.601 RESID 41 (A): CB 14.780 14.780 18.223 -3.443 RESID 42 (R): N 117.440 117.440 116.176 1.264 RESID 42 (R): HA 4.056 4.056 4.282 -0.226 RESID 42 (R): C 174.758 174.758 178.233 -3.475 RESID 42 (R): CA 53.809 53.809 56.903 -3.094 RESID 42 (R): CB 25.921 25.921 30.251 -4.330 RESID 43 (F): N 117.423 117.423 121.289 -3.866 RESID 43 (F): HA 4.572 4.572 4.043 0.529 RESID 43 (F): C 173.259 173.259 177.482 -4.223 RESID 43 (F): CA 54.930 54.930 61.256 -6.326 RESID 43 (F): CB 35.522 35.522 38.492 -2.970 RESID 44 (K): N 119.081 119.081 118.245 0.836 RESID 44 (K): HA 4.074 4.074 4.192 -0.118 RESID 44 (K): C 174.903 174.903 176.637 -1.734 RESID 44 (K): CA 54.765 54.765 56.850 -2.085 RESID 44 (K): CB 28.883 28.883 31.293 -2.410 RESID 45 (G): N 108.400 108.400 108.804 -0.404 RESID 45 (G): C 172.596 172.596 172.893 -0.297 RESID 45 (G): CA 42.389 42.389 45.713 -3.324 RESID 46 (D): N 120.595 120.595 124.498 -3.903 RESID 46 (D): HA 4.610 4.610 4.840 -0.230 RESID 46 (D): C 174.568 174.568 175.455 -0.887 RESID 46 (D): CA 51.540 51.540 53.545 -2.005 RESID 46 (D): CB 36.249 36.249 38.989 -2.740 RESID 47 (G): N 108.925 108.925 107.890 1.035 RESID 47 (G): C 172.152 172.152 174.653 -2.501 RESID 47 (G): CA 43.502 43.502 45.748 -2.246 RESID 48 (V): N 119.548 119.548 122.058 -2.510 RESID 48 (V): HA 3.764 3.764 3.403 0.361 RESID 48 (V): C 174.894 174.894 176.673 -1.779 RESID 48 (V): CA 61.430 61.430 63.961 -2.530 RESID 48 (V): CB 28.106 28.106 31.548 -3.442 RESID 49 (K): N 120.856 120.856 120.272 0.584 RESID 49 (K): HA 4.059 4.059 3.752 0.307 RESID 49 (K): C 175.545 175.545 178.408 -2.863 RESID 49 (K): CA 54.765 54.765 59.447 -4.682 RESID 49 (K): CB 28.675 28.675 31.023 -2.348 RESID 50 (Y): N 117.994 117.994 116.722 1.272 RESID 50 (Y): HA 4.376 4.376 4.644 -0.268 RESID 50 (Y): C 174.292 174.292 177.442 -3.150 RESID 50 (Y): CA 56.534 56.534 57.958 -1.424 RESID 50 (Y): CB 34.319 34.319 37.634 -3.315 RESID 51 (K): N 120.354 120.354 121.191 -0.837 RESID 51 (K): HA 3.932 3.932 3.924 0.008 RESID 51 (K): C 174.680 174.680 178.843 -4.163 RESID 51 (K): CA 55.577 55.577 59.609 -4.032 RESID 51 (K): CB 28.509 28.509 31.805 -3.296 RESID 52 (A): N 120.186 120.186 120.629 -0.443 RESID 52 (A): HA 4.072 4.072 3.993 0.079 RESID 52 (A): C 176.530 176.530 179.686 -3.156 RESID 52 (A): CA 50.718 50.718 55.272 -4.554 RESID 52 (A): CB 14.812 14.812 18.134 -3.322 RESID 53 (K): N 116.894 116.894 118.682 -1.788 RESID 53 (K): HA 4.126 4.126 4.005 0.121 RESID 53 (K): C 174.833 174.833 179.157 -4.324 RESID 53 (K): CA 53.962 53.962 59.283 -5.321 RESID 53 (K): CB 28.773 28.773 32.423 -3.650 RESID 54 (L): N 118.047 118.047 119.046 -0.999 RESID 54 (L): HA 4.181 4.181 4.027 0.154 RESID 54 (L): C 174.274 174.274 179.117 -4.843 RESID 54 (L): CA 52.844 52.844 57.440 -4.596 RESID 54 (L): CB 38.948 38.948 41.782 -2.834 RESID 55 (I): N 113.992 113.992 118.860 -4.868 RESID 55 (I): HA 4.190 4.190 4.049 0.141 RESID 55 (I): C 173.572 173.572 176.953 -3.381 RESID 55 (I): CA 57.711 57.711 61.733 -4.022 RESID 55 (I): CB 34.774 34.774 38.798 -4.024 RESID 56 (G): N 109.333 109.333 108.036 1.297 RESID 56 (G): C 171.340 171.340 174.575 -3.235 RESID 56 (G): CA 41.754 41.754 44.919 -3.165 RESID 57 (I): N 117.833 117.833 118.887 -1.054 RESID 57 (I): HA 4.199 4.199 4.250 -0.051 RESID 57 (I): C 171.858 171.858 176.479 -4.621 RESID 57 (I): CA 57.508 57.508 61.285 -3.777 RESID 57 (I): CB 35.215 35.215 37.804 -2.589 N HA C CA CB H RESID 26 (K): 0.911 -0.065 -2.135 -4.080 -3.327 ----- RESID 27 (E): 2.943 0.271 -3.074 -5.410 -2.457 ----- RESID 28 (K): 3.496 0.126 -2.721 -3.778 -3.282 ----- RESID 29 (K): 1.660 0.215 -3.409 -4.662 -3.021 ----- RESID 30 (K): -0.107 0.053 -3.397 -4.152 -3.748 ----- RESID 31 (G): 2.570 ----- -4.751 -3.691 ----- ----- RESID 32 (P): ----- -0.059 -2.370 -3.425 -3.922 ----- RESID 33 (E): 4.055 0.044 -2.044 -3.280 -3.152 ----- RESID 34 (K): 3.038 0.258 -1.474 -4.423 -3.737 ----- RESID 35 (T): 4.086 1.667 -1.016 -1.805 -3.977 ----- RESID 36 (D): -1.405 -0.337 -4.476 -4.505 -5.378 ----- RESID 37 (E): 1.080 -0.042 -3.636 -4.516 -3.552 ----- RESID 38 (Y): 3.010 0.012 -1.824 -2.759 -2.974 ----- RESID 39 (L): -0.623 0.225 -3.222 -4.087 -2.044 ----- RESID 40 (L): 1.217 0.966 -3.102 -3.262 -2.212 ----- RESID 41 (A): -0.932 0.076 -2.126 -3.601 -3.443 ----- RESID 42 (R): 1.264 -0.226 -3.475 -3.094 -4.330 ----- RESID 43 (F): -3.866 0.529 -4.223 -6.326 -2.970 ----- RESID 44 (K): 0.836 -0.118 -1.734 -2.085 -2.410 ----- RESID 45 (G): -0.404 ----- -0.297 -3.324 ----- ----- RESID 46 (D): -3.903 -0.230 -0.887 -2.005 -2.740 ----- RESID 47 (G): 1.035 ----- -2.501 -2.246 ----- ----- RESID 48 (V): -2.510 0.361 -1.779 -2.530 -3.442 ----- RESID 49 (K): 0.584 0.307 -2.863 -4.682 -2.348 ----- RESID 50 (Y): 1.272 -0.268 -3.150 -1.424 -3.315 ----- RESID 51 (K): -0.837 0.008 -4.163 -4.032 -3.296 ----- RESID 52 (A): -0.443 0.079 -3.156 -4.554 -3.322 ----- RESID 53 (K): -1.788 0.121 -4.324 -5.321 -3.650 ----- RESID 54 (L): -0.999 0.154 -4.843 -4.596 -2.834 ----- RESID 55 (I): -4.868 0.141 -3.381 -4.022 -4.024 ----- RESID 56 (G): 1.297 ----- -3.235 -3.165 ----- ----- RESID 57 (I): -1.054 -0.051 -4.621 -3.777 -2.589 ----- DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 32 Average Difference: -0.412 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 33 Average Difference: -0.135 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 3.092 ppm Count: 33 Average Difference: 2.844 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 3.843 ppm Count: 33 Average Difference: 3.687 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 3.409 ppm Count: 29 Average Difference: 3.324 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm