For BMRB entry 19447: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 122.703 5.903 RESID 3 (D): H 9.215 9.215 8.004 1.211 RESID 4 (Y): N 120.150 120.150 124.373 -4.223 RESID 4 (Y): H 9.324 9.324 8.044 1.280 RESID 5 (I): N 119.250 119.250 120.943 -1.693 RESID 5 (I): H 9.418 9.418 8.836 0.582 RESID 6 (V): N 126.150 126.150 127.314 -1.164 RESID 6 (V): H 8.531 8.531 8.372 0.159 RESID 7 (E): N 129.289 129.289 128.905 0.384 RESID 7 (E): H 9.240 9.240 8.830 0.410 RESID 8 (Y): N 117.500 117.500 122.420 -4.920 RESID 8 (Y): H 7.725 7.725 7.801 -0.076 RESID 9 (D): N 118.964 118.964 119.484 -0.520 RESID 9 (D): H 8.026 8.026 8.571 -0.545 RESID 10 (Y): N 118.310 118.310 123.591 -5.281 RESID 10 (Y): H 8.134 8.134 7.750 0.384 RESID 11 (D): N 128.419 128.419 124.238 4.181 RESID 11 (D): H 7.807 7.807 7.627 0.180 RESID 12 (A): N 123.084 123.084 125.238 -2.154 RESID 12 (A): H 7.785 7.785 7.913 -0.128 RESID 13 (V): N 118.591 118.591 119.121 -0.530 RESID 13 (V): H 8.517 8.517 7.901 0.616 RESID 14 (H): N 115.145 115.145 118.396 -3.251 RESID 14 (H): H 7.049 7.049 7.541 -0.492 RESID 15 (D): N 120.695 120.695 120.450 0.245 RESID 15 (D): H 8.823 8.823 8.914 -0.091 RESID 16 (D): N 115.886 115.886 113.894 1.992 RESID 16 (D): H 8.444 8.444 8.728 -0.284 RESID 17 (E): N 119.643 119.643 119.902 -0.259 RESID 17 (E): H 7.762 7.762 7.588 0.174 RESID 18 (L): N 120.686 120.686 124.176 -3.490 RESID 18 (L): H 8.924 8.924 8.837 0.087 RESID 19 (T): N 117.228 117.228 120.265 -3.037 RESID 19 (T): H 7.462 7.462 8.446 -0.984 RESID 20 (I): N 121.475 121.475 124.239 -2.764 RESID 20 (I): H 9.269 9.269 8.223 1.046 RESID 21 (R): N 124.941 124.941 123.906 1.035 RESID 21 (R): H 8.809 8.809 8.497 0.312 RESID 22 (V): N 118.300 118.300 120.875 -2.575 RESID 22 (V): H 7.994 7.994 8.499 -0.505 RESID 23 (G): N 114.572 114.572 116.126 -1.554 RESID 23 (G): H 8.690 8.690 8.386 0.304 RESID 24 (E): N 120.005 120.005 123.523 -3.518 RESID 24 (E): H 8.076 8.076 8.164 -0.088 RESID 25 (I): N 119.376 119.376 121.147 -1.771 RESID 25 (I): H 7.972 7.972 8.140 -0.168 RESID 26 (I): N 128.357 128.357 127.456 0.901 RESID 26 (I): H 9.321 9.321 8.602 0.719 RESID 27 (R): N 123.620 123.620 127.931 -4.311 RESID 27 (R): H 8.655 8.655 8.700 -0.045 RESID 28 (N): N 117.452 117.452 118.956 -1.504 RESID 28 (N): H 8.608 8.608 8.877 -0.269 RESID 29 (V): N 120.580 120.580 120.370 0.210 RESID 29 (V): H 8.661 8.661 7.870 0.791 RESID 30 (K): N 127.372 127.372 127.461 -0.089 RESID 30 (K): H 9.384 9.384 8.827 0.557 RESID 31 (K): N 121.810 121.810 127.327 -5.517 RESID 31 (K): H 8.493 8.493 8.609 -0.116 RESID 32 (L): N 123.341 123.341 127.488 -4.147 RESID 32 (L): H 7.653 7.653 8.233 -0.581 RESID 33 (Q): N 118.368 118.368 117.249 1.119 RESID 33 (Q): H 8.435 8.435 8.359 0.076 RESID 34 (E): N 119.345 119.345 118.657 0.688 RESID 34 (E): H 7.336 7.336 7.840 -0.504 RESID 35 (E): N 126.251 126.251 126.503 -0.252 RESID 35 (E): H 8.352 8.352 8.930 -0.578 RESID 36 (G): N 111.344 111.344 113.068 -1.724 RESID 36 (G): H 8.510 8.510 8.586 -0.076 RESID 37 (W): N 119.200 119.200 123.018 -3.818 RESID 37 (W): H 7.727 7.727 7.811 -0.084 RESID 38 (L): N 123.025 123.025 122.295 0.730 RESID 38 (L): H 8.402 8.402 8.407 -0.005 RESID 39 (E): N 117.576 117.576 120.555 -2.979 RESID 39 (E): H 8.457 8.457 8.620 -0.163 RESID 40 (G): N 110.793 110.793 111.726 -0.933 RESID 40 (G): H 8.765 8.765 8.677 0.088 RESID 41 (E): N 118.958 118.958 120.365 -1.407 RESID 41 (E): H 9.039 9.039 8.419 0.620 RESID 42 (L): N 127.681 127.681 125.285 2.396 RESID 42 (L): H 9.032 9.032 8.979 0.053 RESID 43 (N): N 126.687 126.687 124.280 2.407 RESID 43 (N): H 9.582 9.582 9.432 0.150 RESID 44 (G): N 104.039 104.039 104.377 -0.338 RESID 44 (G): H 8.984 8.984 8.515 0.469 RESID 45 (R): N 120.104 120.104 121.429 -1.325 RESID 45 (R): H 7.714 7.714 7.784 -0.070 RESID 46 (R): N 121.840 121.840 127.628 -5.788 RESID 46 (R): H 8.565 8.565 8.721 -0.156 RESID 47 (G): N 109.692 109.692 111.090 -1.398 RESID 47 (G): H 8.662 8.662 8.787 -0.125 RESID 48 (M): N 117.200 117.200 117.543 -0.343 RESID 48 (M): H 8.861 8.861 8.884 -0.023 RESID 49 (F): N 116.718 116.718 115.147 1.571 RESID 49 (F): H 8.829 8.829 8.583 0.246 RESID 51 (D): N 120.485 120.485 121.691 -1.206 RESID 51 (D): H 8.176 8.176 7.906 0.270 RESID 52 (N): N 110.040 110.040 115.912 -5.872 RESID 52 (N): H 8.721 8.721 8.152 0.569 RESID 53 (F): N 117.961 117.961 113.549 4.412 RESID 53 (F): H 7.536 7.536 7.225 0.311 RESID 54 (V): N 109.981 109.981 119.894 -9.913 RESID 54 (V): H 7.464 7.464 7.496 -0.032 RESID 55 (K): N 120.357 120.357 127.929 -7.572 RESID 55 (K): H 9.156 9.156 8.864 0.292 RESID 56 (E): N 128.689 128.689 127.848 0.841 RESID 56 (E): H 8.677 8.677 8.617 0.060 RESID 57 (I): N 127.140 127.140 127.944 -0.804 RESID 57 (I): H 8.440 8.440 8.039 0.401 N HA C CA CB H RESID 4 (Y): -4.223 ----- ----- ----- ----- 1.280 RESID 5 (I): -1.693 ----- ----- ----- ----- 0.582 RESID 6 (V): -1.164 ----- ----- ----- ----- 0.159 RESID 7 (E): 0.384 ----- ----- ----- ----- 0.410 RESID 8 (Y): -4.920 ----- ----- ----- ----- -0.076 RESID 9 (D): -0.520 ----- ----- ----- ----- -0.545 RESID 10 (Y): -5.281 ----- ----- ----- ----- 0.384 RESID 11 (D): 4.181 ----- ----- ----- ----- 0.180 RESID 12 (A): -2.154 ----- ----- ----- ----- -0.128 RESID 13 (V): -0.530 ----- ----- ----- ----- 0.616 RESID 14 (H): -3.251 ----- ----- ----- ----- -0.492 RESID 15 (D): 0.245 ----- ----- ----- ----- -0.091 RESID 16 (D): 1.992 ----- ----- ----- ----- -0.284 RESID 17 (E): -0.259 ----- ----- ----- ----- 0.174 RESID 18 (L): -3.490 ----- ----- ----- ----- 0.087 RESID 19 (T): -3.037 ----- ----- ----- ----- -0.984 RESID 20 (I): -2.764 ----- ----- ----- ----- 1.046 RESID 21 (R): 1.035 ----- ----- ----- ----- 0.312 RESID 22 (V): -2.575 ----- ----- ----- ----- -0.505 RESID 23 (G): -1.554 ----- ----- ----- ----- 0.304 RESID 24 (E): -3.518 ----- ----- ----- ----- -0.088 RESID 25 (I): -1.771 ----- ----- ----- ----- -0.168 RESID 26 (I): 0.901 ----- ----- ----- ----- 0.719 RESID 27 (R): -4.311 ----- ----- ----- ----- -0.045 RESID 28 (N): -1.504 ----- ----- ----- ----- -0.269 RESID 29 (V): 0.210 ----- ----- ----- ----- 0.791 RESID 30 (K): -0.089 ----- ----- ----- ----- 0.557 RESID 31 (K): -5.517 ----- ----- ----- ----- -0.116 RESID 32 (L): -4.147 ----- ----- ----- ----- -0.581 RESID 33 (Q): 1.119 ----- ----- ----- ----- 0.076 RESID 34 (E): 0.688 ----- ----- ----- ----- -0.504 RESID 35 (E): -0.252 ----- ----- ----- ----- -0.578 RESID 36 (G): -1.724 ----- ----- ----- ----- -0.076 RESID 37 (W): -3.818 ----- ----- ----- ----- -0.084 RESID 38 (L): 0.730 ----- ----- ----- ----- -0.005 RESID 39 (E): -2.979 ----- ----- ----- ----- -0.163 RESID 40 (G): -0.933 ----- ----- ----- ----- 0.088 RESID 41 (E): -1.407 ----- ----- ----- ----- 0.620 RESID 42 (L): 2.396 ----- ----- ----- ----- 0.053 RESID 43 (N): 2.407 ----- ----- ----- ----- 0.150 RESID 44 (G): -0.338 ----- ----- ----- ----- 0.469 RESID 45 (R): -1.325 ----- ----- ----- ----- -0.070 RESID 46 (R): -5.788 ----- ----- ----- ----- -0.156 RESID 47 (G): -1.398 ----- ----- ----- ----- -0.125 RESID 48 (M): -0.343 ----- ----- ----- ----- -0.023 RESID 49 (F): 1.571 ----- ----- ----- ----- 0.246 RESID 51 (D): -1.206 ----- ----- ----- ----- 0.270 RESID 52 (N): -5.872 ----- ----- ----- ----- 0.569 RESID 53 (F): 4.412 ----- ----- ----- ----- 0.311 RESID 54 (V): -9.913 ----- ----- ----- ----- -0.032 RESID 55 (K): -7.572 ----- ----- ----- ----- 0.292 RESID 56 (E): 0.841 ----- ----- ----- ----- 0.060 RESID 57 (I): -0.804 ----- ----- ----- ----- 0.401 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 54 Average Difference: 1.388 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 54 Average Difference: -0.115 +/- 0.449 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 121.074 7.532 RESID 3 (D): H 9.215 9.215 8.600 0.615 RESID 4 (Y): N 120.150 120.150 119.066 1.084 RESID 4 (Y): H 9.324 9.324 8.508 0.816 RESID 5 (I): N 119.250 119.250 120.461 -1.211 RESID 5 (I): H 9.418 9.418 9.077 0.341 RESID 6 (V): N 126.150 126.150 123.272 2.878 RESID 6 (V): H 8.531 8.531 8.634 -0.103 RESID 7 (E): N 129.289 129.289 129.521 -0.232 RESID 7 (E): H 9.240 9.240 8.634 0.606 RESID 8 (Y): N 117.500 117.500 124.374 -6.874 RESID 8 (Y): H 7.725 7.725 7.809 -0.084 RESID 9 (D): N 118.964 118.964 120.667 -1.703 RESID 9 (D): H 8.026 8.026 8.219 -0.193 RESID 10 (Y): N 118.310 118.310 123.453 -5.143 RESID 10 (Y): H 8.134 8.134 7.911 0.223 RESID 11 (D): N 128.419 128.419 120.716 7.703 RESID 11 (D): H 7.807 7.807 8.119 -0.312 RESID 12 (A): N 123.084 123.084 123.960 -0.876 RESID 12 (A): H 7.785 7.785 8.278 -0.493 RESID 13 (V): N 118.591 118.591 123.444 -4.853 RESID 13 (V): H 8.517 8.517 8.582 -0.065 RESID 14 (H): N 115.145 115.145 117.783 -2.638 RESID 14 (H): H 7.049 7.049 7.819 -0.770 RESID 15 (D): N 120.695 120.695 120.637 0.058 RESID 15 (D): H 8.823 8.823 7.981 0.842 RESID 16 (D): N 115.886 115.886 116.469 -0.583 RESID 16 (D): H 8.444 8.444 8.050 0.394 RESID 17 (E): N 119.643 119.643 118.999 0.644 RESID 17 (E): H 7.762 7.762 7.398 0.364 RESID 18 (L): N 120.686 120.686 125.418 -4.732 RESID 18 (L): H 8.924 8.924 9.075 -0.151 RESID 19 (T): N 117.228 117.228 119.286 -2.058 RESID 19 (T): H 7.462 7.462 8.384 -0.922 RESID 20 (I): N 121.475 121.475 124.685 -3.210 RESID 20 (I): H 9.269 9.269 7.975 1.294 RESID 21 (R): N 124.941 124.941 123.699 1.242 RESID 21 (R): H 8.809 8.809 8.519 0.290 RESID 22 (V): N 118.300 118.300 119.101 -0.801 RESID 22 (V): H 7.994 7.994 8.243 -0.249 RESID 23 (G): N 114.572 114.572 114.917 -0.345 RESID 23 (G): H 8.690 8.690 8.392 0.298 RESID 24 (E): N 120.005 120.005 122.979 -2.974 RESID 24 (E): H 8.076 8.076 8.261 -0.185 RESID 25 (I): N 119.376 119.376 121.034 -1.658 RESID 25 (I): H 7.972 7.972 8.218 -0.246 RESID 26 (I): N 128.357 128.357 126.253 2.104 RESID 26 (I): H 9.321 9.321 8.472 0.849 RESID 27 (R): N 123.620 123.620 127.584 -3.964 RESID 27 (R): H 8.655 8.655 9.007 -0.352 RESID 28 (N): N 117.452 117.452 119.707 -2.255 RESID 28 (N): H 8.608 8.608 8.733 -0.125 RESID 29 (V): N 120.580 120.580 118.840 1.740 RESID 29 (V): H 8.661 8.661 8.479 0.182 RESID 30 (K): N 127.372 127.372 128.048 -0.676 RESID 30 (K): H 9.384 9.384 8.975 0.409 RESID 31 (K): N 121.810 121.810 122.515 -0.705 RESID 31 (K): H 8.493 8.493 8.556 -0.063 RESID 32 (L): N 123.341 123.341 126.629 -3.288 RESID 32 (L): H 7.653 7.653 8.004 -0.351 RESID 33 (Q): N 118.368 118.368 118.854 -0.486 RESID 33 (Q): H 8.435 8.435 8.576 -0.141 RESID 34 (E): N 119.345 119.345 119.725 -0.380 RESID 34 (E): H 7.336 7.336 8.033 -0.697 RESID 35 (E): N 126.251 126.251 126.225 0.026 RESID 35 (E): H 8.352 8.352 8.872 -0.520 RESID 36 (G): N 111.344 111.344 114.317 -2.973 RESID 36 (G): H 8.510 8.510 8.849 -0.339 RESID 37 (W): N 119.200 119.200 121.553 -2.353 RESID 37 (W): H 7.727 7.727 7.826 -0.099 RESID 38 (L): N 123.025 123.025 123.851 -0.826 RESID 38 (L): H 8.402 8.402 8.692 -0.290 RESID 39 (E): N 117.576 117.576 119.856 -2.280 RESID 39 (E): H 8.457 8.457 8.694 -0.237 RESID 40 (G): N 110.793 110.793 111.797 -1.004 RESID 40 (G): H 8.765 8.765 8.409 0.356 RESID 41 (E): N 118.958 118.958 119.398 -0.440 RESID 41 (E): H 9.039 9.039 8.784 0.255 RESID 42 (L): N 127.681 127.681 126.098 1.583 RESID 42 (L): H 9.032 9.032 8.853 0.179 RESID 43 (N): N 126.687 126.687 124.539 2.148 RESID 43 (N): H 9.582 9.582 9.308 0.274 RESID 44 (G): N 104.039 104.039 103.792 0.247 RESID 44 (G): H 8.984 8.984 8.576 0.408 RESID 45 (R): N 120.104 120.104 119.968 0.136 RESID 45 (R): H 7.714 7.714 7.751 -0.037 RESID 46 (R): N 121.840 121.840 125.355 -3.515 RESID 46 (R): H 8.565 8.565 8.825 -0.260 RESID 47 (G): N 109.692 109.692 110.515 -0.823 RESID 47 (G): H 8.662 8.662 8.851 -0.189 RESID 48 (M): N 117.200 117.200 119.655 -2.455 RESID 48 (M): H 8.861 8.861 8.769 0.092 RESID 49 (F): N 116.718 116.718 116.853 -0.135 RESID 49 (F): H 8.829 8.829 8.623 0.206 RESID 51 (D): N 120.485 120.485 124.728 -4.243 RESID 51 (D): H 8.176 8.176 8.382 -0.206 RESID 52 (N): N 110.040 110.040 115.728 -5.688 RESID 52 (N): H 8.721 8.721 8.447 0.274 RESID 53 (F): N 117.961 117.961 114.553 3.408 RESID 53 (F): H 7.536 7.536 7.222 0.314 RESID 54 (V): N 109.981 109.981 114.274 -4.293 RESID 54 (V): H 7.464 7.464 7.648 -0.184 RESID 55 (K): N 120.357 120.357 123.927 -3.570 RESID 55 (K): H 9.156 9.156 8.879 0.277 RESID 56 (E): N 128.689 128.689 125.423 3.266 RESID 56 (E): H 8.677 8.677 8.668 0.009 RESID 57 (I): N 127.140 127.140 127.360 -0.220 RESID 57 (I): H 8.440 8.440 7.345 1.095 N HA C CA CB H RESID 4 (Y): 1.084 ----- ----- ----- ----- 0.816 RESID 5 (I): -1.211 ----- ----- ----- ----- 0.341 RESID 6 (V): 2.878 ----- ----- ----- ----- -0.103 RESID 7 (E): -0.232 ----- ----- ----- ----- 0.606 RESID 8 (Y): -6.874 ----- ----- ----- ----- -0.084 RESID 9 (D): -1.703 ----- ----- ----- ----- -0.193 RESID 10 (Y): -5.143 ----- ----- ----- ----- 0.223 RESID 11 (D): 7.703 ----- ----- ----- ----- -0.312 RESID 12 (A): -0.876 ----- ----- ----- ----- -0.493 RESID 13 (V): -4.853 ----- ----- ----- ----- -0.065 RESID 14 (H): -2.638 ----- ----- ----- ----- -0.770 RESID 15 (D): 0.058 ----- ----- ----- ----- 0.842 RESID 16 (D): -0.583 ----- ----- ----- ----- 0.394 RESID 17 (E): 0.644 ----- ----- ----- ----- 0.364 RESID 18 (L): -4.732 ----- ----- ----- ----- -0.151 RESID 19 (T): -2.058 ----- ----- ----- ----- -0.922 RESID 20 (I): -3.210 ----- ----- ----- ----- 1.294 RESID 21 (R): 1.242 ----- ----- ----- ----- 0.290 RESID 22 (V): -0.801 ----- ----- ----- ----- -0.249 RESID 23 (G): -0.345 ----- ----- ----- ----- 0.298 RESID 24 (E): -2.974 ----- ----- ----- ----- -0.185 RESID 25 (I): -1.658 ----- ----- ----- ----- -0.246 RESID 26 (I): 2.104 ----- ----- ----- ----- 0.849 RESID 27 (R): -3.964 ----- ----- ----- ----- -0.352 RESID 28 (N): -2.255 ----- ----- ----- ----- -0.125 RESID 29 (V): 1.740 ----- ----- ----- ----- 0.182 RESID 30 (K): -0.676 ----- ----- ----- ----- 0.409 RESID 31 (K): -0.705 ----- ----- ----- ----- -0.063 RESID 32 (L): -3.288 ----- ----- ----- ----- -0.351 RESID 33 (Q): -0.486 ----- ----- ----- ----- -0.141 RESID 34 (E): -0.380 ----- ----- ----- ----- -0.697 RESID 35 (E): 0.026 ----- ----- ----- ----- -0.520 RESID 36 (G): -2.973 ----- ----- ----- ----- -0.339 RESID 37 (W): -2.353 ----- ----- ----- ----- -0.099 RESID 38 (L): -0.826 ----- ----- ----- ----- -0.290 RESID 39 (E): -2.280 ----- ----- ----- ----- -0.237 RESID 40 (G): -1.004 ----- ----- ----- ----- 0.356 RESID 41 (E): -0.440 ----- ----- ----- ----- 0.255 RESID 42 (L): 1.583 ----- ----- ----- ----- 0.179 RESID 43 (N): 2.148 ----- ----- ----- ----- 0.274 RESID 44 (G): 0.247 ----- ----- ----- ----- 0.408 RESID 45 (R): 0.136 ----- ----- ----- ----- -0.037 RESID 46 (R): -3.515 ----- ----- ----- ----- -0.260 RESID 47 (G): -0.823 ----- ----- ----- ----- -0.189 RESID 48 (M): -2.455 ----- ----- ----- ----- 0.092 RESID 49 (F): -0.135 ----- ----- ----- ----- 0.206 RESID 51 (D): -4.243 ----- ----- ----- ----- -0.206 RESID 52 (N): -5.688 ----- ----- ----- ----- 0.274 RESID 53 (F): 3.408 ----- ----- ----- ----- 0.314 RESID 54 (V): -4.293 ----- ----- ----- ----- -0.184 RESID 55 (K): -3.570 ----- ----- ----- ----- 0.277 RESID 56 (E): 3.266 ----- ----- ----- ----- 0.009 RESID 57 (I): -0.220 ----- ----- ----- ----- 1.095 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 54 Average Difference: 0.938 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 54 Average Difference: -0.063 +/- 0.447 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 121.715 6.891 RESID 3 (D): H 9.215 9.215 8.255 0.960 RESID 4 (Y): N 120.150 120.150 119.380 0.770 RESID 4 (Y): H 9.324 9.324 8.191 1.133 RESID 5 (I): N 119.250 119.250 120.340 -1.090 RESID 5 (I): H 9.418 9.418 8.997 0.421 RESID 6 (V): N 126.150 126.150 128.883 -2.733 RESID 6 (V): H 8.531 8.531 8.355 0.176 RESID 7 (E): N 129.289 129.289 129.342 -0.053 RESID 7 (E): H 9.240 9.240 8.615 0.625 RESID 8 (Y): N 117.500 117.500 123.767 -6.267 RESID 8 (Y): H 7.725 7.725 7.668 0.057 RESID 9 (D): N 118.964 118.964 120.095 -1.131 RESID 9 (D): H 8.026 8.026 7.736 0.290 RESID 10 (Y): N 118.310 118.310 124.237 -5.927 RESID 10 (Y): H 8.134 8.134 8.493 -0.359 RESID 11 (D): N 128.419 128.419 123.190 5.229 RESID 11 (D): H 7.807 7.807 7.790 0.017 RESID 12 (A): N 123.084 123.084 124.424 -1.340 RESID 12 (A): H 7.785 7.785 8.437 -0.652 RESID 13 (V): N 118.591 118.591 122.857 -4.266 RESID 13 (V): H 8.517 8.517 8.680 -0.163 RESID 14 (H): N 115.145 115.145 116.067 -0.922 RESID 14 (H): H 7.049 7.049 7.874 -0.825 RESID 15 (D): N 120.695 120.695 121.836 -1.141 RESID 15 (D): H 8.823 8.823 8.898 -0.075 RESID 16 (D): N 115.886 115.886 116.283 -0.397 RESID 16 (D): H 8.444 8.444 8.660 -0.216 RESID 17 (E): N 119.643 119.643 119.160 0.483 RESID 17 (E): H 7.762 7.762 7.530 0.232 RESID 18 (L): N 120.686 120.686 123.923 -3.237 RESID 18 (L): H 8.924 8.924 9.041 -0.117 RESID 19 (T): N 117.228 117.228 116.223 1.005 RESID 19 (T): H 7.462 7.462 8.398 -0.936 RESID 20 (I): N 121.475 121.475 120.783 0.692 RESID 20 (I): H 9.269 9.269 8.312 0.957 RESID 21 (R): N 124.941 124.941 126.402 -1.461 RESID 21 (R): H 8.809 8.809 8.581 0.228 RESID 22 (V): N 118.300 118.300 119.815 -1.515 RESID 22 (V): H 7.994 7.994 8.214 -0.220 RESID 23 (G): N 114.572 114.572 114.575 -0.003 RESID 23 (G): H 8.690 8.690 8.617 0.073 RESID 24 (E): N 120.005 120.005 123.117 -3.112 RESID 24 (E): H 8.076 8.076 8.251 -0.175 RESID 25 (I): N 119.376 119.376 120.860 -1.484 RESID 25 (I): H 7.972 7.972 8.105 -0.133 RESID 26 (I): N 128.357 128.357 125.366 2.991 RESID 26 (I): H 9.321 9.321 8.475 0.846 RESID 27 (R): N 123.620 123.620 127.797 -4.177 RESID 27 (R): H 8.655 8.655 8.831 -0.176 RESID 28 (N): N 117.452 117.452 116.266 1.186 RESID 28 (N): H 8.608 8.608 8.795 -0.187 RESID 29 (V): N 120.580 120.580 118.842 1.738 RESID 29 (V): H 8.661 8.661 7.589 1.072 RESID 30 (K): N 127.372 127.372 126.404 0.968 RESID 30 (K): H 9.384 9.384 8.976 0.408 RESID 31 (K): N 121.810 121.810 123.611 -1.801 RESID 31 (K): H 8.493 8.493 8.767 -0.274 RESID 32 (L): N 123.341 123.341 126.682 -3.341 RESID 32 (L): H 7.653 7.653 7.931 -0.278 RESID 33 (Q): N 118.368 118.368 118.404 -0.036 RESID 33 (Q): H 8.435 8.435 8.582 -0.147 RESID 34 (E): N 119.345 119.345 119.446 -0.101 RESID 34 (E): H 7.336 7.336 8.028 -0.692 RESID 35 (E): N 126.251 126.251 126.396 -0.145 RESID 35 (E): H 8.352 8.352 9.049 -0.697 RESID 36 (G): N 111.344 111.344 112.115 -0.771 RESID 36 (G): H 8.510 8.510 8.470 0.040 RESID 37 (W): N 119.200 119.200 120.409 -1.209 RESID 37 (W): H 7.727 7.727 7.743 -0.016 RESID 38 (L): N 123.025 123.025 122.358 0.667 RESID 38 (L): H 8.402 8.402 8.727 -0.325 RESID 39 (E): N 117.576 117.576 120.795 -3.219 RESID 39 (E): H 8.457 8.457 8.462 -0.005 RESID 40 (G): N 110.793 110.793 111.805 -1.012 RESID 40 (G): H 8.765 8.765 8.365 0.400 RESID 41 (E): N 118.958 118.958 120.636 -1.678 RESID 41 (E): H 9.039 9.039 8.539 0.500 RESID 42 (L): N 127.681 127.681 128.346 -0.665 RESID 42 (L): H 9.032 9.032 8.952 0.080 RESID 43 (N): N 126.687 126.687 124.537 2.150 RESID 43 (N): H 9.582 9.582 9.185 0.397 RESID 44 (G): N 104.039 104.039 103.170 0.869 RESID 44 (G): H 8.984 8.984 8.587 0.397 RESID 45 (R): N 120.104 120.104 119.842 0.262 RESID 45 (R): H 7.714 7.714 7.703 0.011 RESID 46 (R): N 121.840 121.840 125.686 -3.846 RESID 46 (R): H 8.565 8.565 8.869 -0.304 RESID 47 (G): N 109.692 109.692 110.854 -1.162 RESID 47 (G): H 8.662 8.662 8.851 -0.189 RESID 48 (M): N 117.200 117.200 119.650 -2.450 RESID 48 (M): H 8.861 8.861 8.786 0.075 RESID 49 (F): N 116.718 116.718 116.294 0.424 RESID 49 (F): H 8.829 8.829 8.895 -0.066 RESID 51 (D): N 120.485 120.485 122.964 -2.479 RESID 51 (D): H 8.176 8.176 8.078 0.098 RESID 52 (N): N 110.040 110.040 115.159 -5.119 RESID 52 (N): H 8.721 8.721 8.120 0.601 RESID 53 (F): N 117.961 117.961 116.062 1.899 RESID 53 (F): H 7.536 7.536 7.069 0.467 RESID 54 (V): N 109.981 109.981 119.040 -9.059 RESID 54 (V): H 7.464 7.464 7.451 0.013 RESID 55 (K): N 120.357 120.357 127.259 -6.902 RESID 55 (K): H 9.156 9.156 8.839 0.317 RESID 56 (E): N 128.689 128.689 124.482 4.207 RESID 56 (E): H 8.677 8.677 8.530 0.147 RESID 57 (I): N 127.140 127.140 125.151 1.989 RESID 57 (I): H 8.440 8.440 8.207 0.233 N HA C CA CB H RESID 4 (Y): 0.770 ----- ----- ----- ----- 1.133 RESID 5 (I): -1.090 ----- ----- ----- ----- 0.421 RESID 6 (V): -2.733 ----- ----- ----- ----- 0.176 RESID 7 (E): -0.053 ----- ----- ----- ----- 0.625 RESID 8 (Y): -6.267 ----- ----- ----- ----- 0.057 RESID 9 (D): -1.131 ----- ----- ----- ----- 0.290 RESID 10 (Y): -5.927 ----- ----- ----- ----- -0.359 RESID 11 (D): 5.229 ----- ----- ----- ----- 0.017 RESID 12 (A): -1.340 ----- ----- ----- ----- -0.652 RESID 13 (V): -4.266 ----- ----- ----- ----- -0.163 RESID 14 (H): -0.922 ----- ----- ----- ----- -0.825 RESID 15 (D): -1.141 ----- ----- ----- ----- -0.075 RESID 16 (D): -0.397 ----- ----- ----- ----- -0.216 RESID 17 (E): 0.483 ----- ----- ----- ----- 0.232 RESID 18 (L): -3.237 ----- ----- ----- ----- -0.117 RESID 19 (T): 1.005 ----- ----- ----- ----- -0.936 RESID 20 (I): 0.692 ----- ----- ----- ----- 0.957 RESID 21 (R): -1.461 ----- ----- ----- ----- 0.228 RESID 22 (V): -1.515 ----- ----- ----- ----- -0.220 RESID 23 (G): -0.003 ----- ----- ----- ----- 0.073 RESID 24 (E): -3.112 ----- ----- ----- ----- -0.175 RESID 25 (I): -1.484 ----- ----- ----- ----- -0.133 RESID 26 (I): 2.991 ----- ----- ----- ----- 0.846 RESID 27 (R): -4.177 ----- ----- ----- ----- -0.176 RESID 28 (N): 1.186 ----- ----- ----- ----- -0.187 RESID 29 (V): 1.738 ----- ----- ----- ----- 1.072 RESID 30 (K): 0.968 ----- ----- ----- ----- 0.408 RESID 31 (K): -1.801 ----- ----- ----- ----- -0.274 RESID 32 (L): -3.341 ----- ----- ----- ----- -0.278 RESID 33 (Q): -0.036 ----- ----- ----- ----- -0.147 RESID 34 (E): -0.101 ----- ----- ----- ----- -0.692 RESID 35 (E): -0.145 ----- ----- ----- ----- -0.697 RESID 36 (G): -0.771 ----- ----- ----- ----- 0.040 RESID 37 (W): -1.209 ----- ----- ----- ----- -0.016 RESID 38 (L): 0.667 ----- ----- ----- ----- -0.325 RESID 39 (E): -3.219 ----- ----- ----- ----- -0.005 RESID 40 (G): -1.012 ----- ----- ----- ----- 0.400 RESID 41 (E): -1.678 ----- ----- ----- ----- 0.500 RESID 42 (L): -0.665 ----- ----- ----- ----- 0.080 RESID 43 (N): 2.150 ----- ----- ----- ----- 0.397 RESID 44 (G): 0.869 ----- ----- ----- ----- 0.397 RESID 45 (R): 0.262 ----- ----- ----- ----- 0.011 RESID 46 (R): -3.846 ----- ----- ----- ----- -0.304 RESID 47 (G): -1.162 ----- ----- ----- ----- -0.189 RESID 48 (M): -2.450 ----- ----- ----- ----- 0.075 RESID 49 (F): 0.424 ----- ----- ----- ----- -0.066 RESID 51 (D): -2.479 ----- ----- ----- ----- 0.098 RESID 52 (N): -5.119 ----- ----- ----- ----- 0.601 RESID 53 (F): 1.899 ----- ----- ----- ----- 0.467 RESID 54 (V): -9.059 ----- ----- ----- ----- 0.013 RESID 55 (K): -6.902 ----- ----- ----- ----- 0.317 RESID 56 (E): 4.207 ----- ----- ----- ----- 0.147 RESID 57 (I): 1.989 ----- ----- ----- ----- 0.233 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 54 Average Difference: 0.941 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 54 Average Difference: -0.075 +/- 0.453 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 122.563 6.043 RESID 3 (D): H 9.215 9.215 8.024 1.191 RESID 4 (Y): N 120.150 120.150 121.146 -0.996 RESID 4 (Y): H 9.324 9.324 8.291 1.033 RESID 5 (I): N 119.250 119.250 121.527 -2.277 RESID 5 (I): H 9.418 9.418 8.906 0.512 RESID 6 (V): N 126.150 126.150 127.215 -1.065 RESID 6 (V): H 8.531 8.531 8.965 -0.434 RESID 7 (E): N 129.289 129.289 127.772 1.517 RESID 7 (E): H 9.240 9.240 8.583 0.657 RESID 8 (Y): N 117.500 117.500 122.135 -4.635 RESID 8 (Y): H 7.725 7.725 7.727 -0.002 RESID 9 (D): N 118.964 118.964 120.091 -1.127 RESID 9 (D): H 8.026 8.026 8.512 -0.486 RESID 10 (Y): N 118.310 118.310 121.879 -3.569 RESID 10 (Y): H 8.134 8.134 7.543 0.591 RESID 11 (D): N 128.419 128.419 126.301 2.118 RESID 11 (D): H 7.807 7.807 7.726 0.081 RESID 12 (A): N 123.084 123.084 125.941 -2.857 RESID 12 (A): H 7.785 7.785 8.214 -0.429 RESID 13 (V): N 118.591 118.591 122.035 -3.444 RESID 13 (V): H 8.517 8.517 8.419 0.098 RESID 14 (H): N 115.145 115.145 118.400 -3.255 RESID 14 (H): H 7.049 7.049 7.616 -0.567 RESID 15 (D): N 120.695 120.695 121.750 -1.055 RESID 15 (D): H 8.823 8.823 8.346 0.477 RESID 16 (D): N 115.886 115.886 117.016 -1.130 RESID 16 (D): H 8.444 8.444 8.161 0.283 RESID 17 (E): N 119.643 119.643 118.931 0.712 RESID 17 (E): H 7.762 7.762 7.569 0.193 RESID 18 (L): N 120.686 120.686 125.912 -5.226 RESID 18 (L): H 8.924 8.924 8.867 0.057 RESID 19 (T): N 117.228 117.228 120.637 -3.409 RESID 19 (T): H 7.462 7.462 8.362 -0.900 RESID 20 (I): N 121.475 121.475 122.662 -1.187 RESID 20 (I): H 9.269 9.269 8.480 0.789 RESID 21 (R): N 124.941 124.941 125.760 -0.819 RESID 21 (R): H 8.809 8.809 8.504 0.305 RESID 22 (V): N 118.300 118.300 120.790 -2.490 RESID 22 (V): H 7.994 7.994 8.435 -0.441 RESID 23 (G): N 114.572 114.572 116.094 -1.522 RESID 23 (G): H 8.690 8.690 8.974 -0.284 RESID 24 (E): N 120.005 120.005 121.377 -1.372 RESID 24 (E): H 8.076 8.076 8.261 -0.185 RESID 25 (I): N 119.376 119.376 118.406 0.970 RESID 25 (I): H 7.972 7.972 8.155 -0.183 RESID 26 (I): N 128.357 128.357 121.909 6.448 RESID 26 (I): H 9.321 9.321 8.473 0.848 RESID 27 (R): N 123.620 123.620 126.758 -3.138 RESID 27 (R): H 8.655 8.655 8.833 -0.178 RESID 28 (N): N 117.452 117.452 118.958 -1.506 RESID 28 (N): H 8.608 8.608 8.613 -0.005 RESID 29 (V): N 120.580 120.580 114.305 6.275 RESID 29 (V): H 8.661 8.661 7.298 1.363 RESID 30 (K): N 127.372 127.372 128.474 -1.102 RESID 30 (K): H 9.384 9.384 8.923 0.461 RESID 31 (K): N 121.810 121.810 126.364 -4.554 RESID 31 (K): H 8.493 8.493 8.697 -0.204 RESID 32 (L): N 123.341 123.341 126.803 -3.462 RESID 32 (L): H 7.653 7.653 8.093 -0.440 RESID 33 (Q): N 118.368 118.368 118.160 0.208 RESID 33 (Q): H 8.435 8.435 8.418 0.017 RESID 34 (E): N 119.345 119.345 118.653 0.692 RESID 34 (E): H 7.336 7.336 7.738 -0.402 RESID 35 (E): N 126.251 126.251 125.231 1.020 RESID 35 (E): H 8.352 8.352 8.846 -0.494 RESID 36 (G): N 111.344 111.344 112.985 -1.641 RESID 36 (G): H 8.510 8.510 8.691 -0.181 RESID 37 (W): N 119.200 119.200 120.747 -1.547 RESID 37 (W): H 7.727 7.727 7.884 -0.157 RESID 38 (L): N 123.025 123.025 121.990 1.035 RESID 38 (L): H 8.402 8.402 8.278 0.124 RESID 39 (E): N 117.576 117.576 121.887 -4.311 RESID 39 (E): H 8.457 8.457 8.335 0.122 RESID 40 (G): N 110.793 110.793 111.542 -0.749 RESID 40 (G): H 8.765 8.765 8.477 0.288 RESID 41 (E): N 118.958 118.958 120.574 -1.616 RESID 41 (E): H 9.039 9.039 8.323 0.716 RESID 42 (L): N 127.681 127.681 124.612 3.069 RESID 42 (L): H 9.032 9.032 8.651 0.381 RESID 43 (N): N 126.687 126.687 122.215 4.472 RESID 43 (N): H 9.582 9.582 9.228 0.354 RESID 44 (G): N 104.039 104.039 102.557 1.482 RESID 44 (G): H 8.984 8.984 8.664 0.320 RESID 45 (R): N 120.104 120.104 118.553 1.551 RESID 45 (R): H 7.714 7.714 7.743 -0.029 RESID 46 (R): N 121.840 121.840 125.969 -4.129 RESID 46 (R): H 8.565 8.565 8.717 -0.152 RESID 47 (G): N 109.692 109.692 111.471 -1.779 RESID 47 (G): H 8.662 8.662 8.771 -0.109 RESID 48 (M): N 117.200 117.200 119.817 -2.617 RESID 48 (M): H 8.861 8.861 8.855 0.006 RESID 49 (F): N 116.718 116.718 117.022 -0.304 RESID 49 (F): H 8.829 8.829 8.615 0.214 RESID 51 (D): N 120.485 120.485 123.509 -3.024 RESID 51 (D): H 8.176 8.176 8.055 0.121 RESID 52 (N): N 110.040 110.040 114.792 -4.752 RESID 52 (N): H 8.721 8.721 8.232 0.489 RESID 53 (F): N 117.961 117.961 115.362 2.599 RESID 53 (F): H 7.536 7.536 7.495 0.041 RESID 54 (V): N 109.981 109.981 120.493 -10.512 RESID 54 (V): H 7.464 7.464 7.380 0.084 RESID 55 (K): N 120.357 120.357 127.915 -7.558 RESID 55 (K): H 9.156 9.156 8.832 0.324 RESID 56 (E): N 128.689 128.689 126.007 2.682 RESID 56 (E): H 8.677 8.677 8.485 0.192 RESID 57 (I): N 127.140 127.140 127.208 -0.068 RESID 57 (I): H 8.440 8.440 8.073 0.367 N HA C CA CB H RESID 4 (Y): -0.996 ----- ----- ----- ----- 1.033 RESID 5 (I): -2.277 ----- ----- ----- ----- 0.512 RESID 6 (V): -1.065 ----- ----- ----- ----- -0.434 RESID 7 (E): 1.517 ----- ----- ----- ----- 0.657 RESID 8 (Y): -4.635 ----- ----- ----- ----- -0.002 RESID 9 (D): -1.127 ----- ----- ----- ----- -0.486 RESID 10 (Y): -3.569 ----- ----- ----- ----- 0.591 RESID 11 (D): 2.118 ----- ----- ----- ----- 0.081 RESID 12 (A): -2.857 ----- ----- ----- ----- -0.429 RESID 13 (V): -3.444 ----- ----- ----- ----- 0.098 RESID 14 (H): -3.255 ----- ----- ----- ----- -0.567 RESID 15 (D): -1.055 ----- ----- ----- ----- 0.477 RESID 16 (D): -1.130 ----- ----- ----- ----- 0.283 RESID 17 (E): 0.712 ----- ----- ----- ----- 0.193 RESID 18 (L): -5.226 ----- ----- ----- ----- 0.057 RESID 19 (T): -3.409 ----- ----- ----- ----- -0.900 RESID 20 (I): -1.187 ----- ----- ----- ----- 0.789 RESID 21 (R): -0.819 ----- ----- ----- ----- 0.305 RESID 22 (V): -2.490 ----- ----- ----- ----- -0.441 RESID 23 (G): -1.522 ----- ----- ----- ----- -0.284 RESID 24 (E): -1.372 ----- ----- ----- ----- -0.185 RESID 25 (I): 0.970 ----- ----- ----- ----- -0.183 RESID 26 (I): 6.448 ----- ----- ----- ----- 0.848 RESID 27 (R): -3.138 ----- ----- ----- ----- -0.178 RESID 28 (N): -1.506 ----- ----- ----- ----- -0.005 RESID 29 (V): 6.275 ----- ----- ----- ----- 1.363 RESID 30 (K): -1.102 ----- ----- ----- ----- 0.461 RESID 31 (K): -4.554 ----- ----- ----- ----- -0.204 RESID 32 (L): -3.462 ----- ----- ----- ----- -0.440 RESID 33 (Q): 0.208 ----- ----- ----- ----- 0.017 RESID 34 (E): 0.692 ----- ----- ----- ----- -0.402 RESID 35 (E): 1.020 ----- ----- ----- ----- -0.494 RESID 36 (G): -1.641 ----- ----- ----- ----- -0.181 RESID 37 (W): -1.547 ----- ----- ----- ----- -0.157 RESID 38 (L): 1.035 ----- ----- ----- ----- 0.124 RESID 39 (E): -4.311 ----- ----- ----- ----- 0.122 RESID 40 (G): -0.749 ----- ----- ----- ----- 0.288 RESID 41 (E): -1.616 ----- ----- ----- ----- 0.716 RESID 42 (L): 3.069 ----- ----- ----- ----- 0.381 RESID 43 (N): 4.472 ----- ----- ----- ----- 0.354 RESID 44 (G): 1.482 ----- ----- ----- ----- 0.320 RESID 45 (R): 1.551 ----- ----- ----- ----- -0.029 RESID 46 (R): -4.129 ----- ----- ----- ----- -0.152 RESID 47 (G): -1.779 ----- ----- ----- ----- -0.109 RESID 48 (M): -2.617 ----- ----- ----- ----- 0.006 RESID 49 (F): -0.304 ----- ----- ----- ----- 0.214 RESID 51 (D): -3.024 ----- ----- ----- ----- 0.121 RESID 52 (N): -4.752 ----- ----- ----- ----- 0.489 RESID 53 (F): 2.599 ----- ----- ----- ----- 0.041 RESID 54 (V): -10.512 ----- ----- ----- ----- 0.084 RESID 55 (K): -7.558 ----- ----- ----- ----- 0.324 RESID 56 (E): 2.682 ----- ----- ----- ----- 0.192 RESID 57 (I): -0.068 ----- ----- ----- ----- 0.367 DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 54 Average Difference: 1.054 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 54 Average Difference: -0.127 +/- 0.455 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 122.024 6.582 RESID 3 (D): H 9.215 9.215 7.697 1.518 RESID 4 (Y): N 120.150 120.150 121.571 -1.421 RESID 4 (Y): H 9.324 9.324 9.034 0.290 RESID 5 (I): N 119.250 119.250 122.144 -2.894 RESID 5 (I): H 9.418 9.418 8.725 0.693 RESID 6 (V): N 126.150 126.150 128.857 -2.707 RESID 6 (V): H 8.531 8.531 8.981 -0.450 RESID 7 (E): N 129.289 129.289 129.859 -0.570 RESID 7 (E): H 9.240 9.240 8.756 0.484 RESID 8 (Y): N 117.500 117.500 123.097 -5.597 RESID 8 (Y): H 7.725 7.725 7.730 -0.005 RESID 9 (D): N 118.964 118.964 121.853 -2.889 RESID 9 (D): H 8.026 8.026 7.173 0.853 RESID 10 (Y): N 118.310 118.310 127.448 -9.138 RESID 10 (Y): H 8.134 8.134 8.707 -0.573 RESID 11 (D): N 128.419 128.419 126.300 2.119 RESID 11 (D): H 7.807 7.807 8.558 -0.751 RESID 12 (A): N 123.084 123.084 126.783 -3.699 RESID 12 (A): H 7.785 7.785 8.356 -0.571 RESID 13 (V): N 118.591 118.591 117.553 1.038 RESID 13 (V): H 8.517 8.517 8.108 0.409 RESID 14 (H): N 115.145 115.145 119.772 -4.627 RESID 14 (H): H 7.049 7.049 7.620 -0.571 RESID 15 (D): N 120.695 120.695 120.919 -0.224 RESID 15 (D): H 8.823 8.823 7.716 1.107 RESID 16 (D): N 115.886 115.886 118.519 -2.633 RESID 16 (D): H 8.444 8.444 8.081 0.363 RESID 17 (E): N 119.643 119.643 118.682 0.961 RESID 17 (E): H 7.762 7.762 7.194 0.568 RESID 18 (L): N 120.686 120.686 124.655 -3.969 RESID 18 (L): H 8.924 8.924 9.094 -0.170 RESID 19 (T): N 117.228 117.228 119.385 -2.157 RESID 19 (T): H 7.462 7.462 8.321 -0.859 RESID 20 (I): N 121.475 121.475 121.670 -0.195 RESID 20 (I): H 9.269 9.269 7.959 1.310 RESID 21 (R): N 124.941 124.941 123.650 1.291 RESID 21 (R): H 8.809 8.809 8.559 0.250 RESID 22 (V): N 118.300 118.300 121.510 -3.210 RESID 22 (V): H 7.994 7.994 8.137 -0.143 RESID 23 (G): N 114.572 114.572 115.571 -0.999 RESID 23 (G): H 8.690 8.690 8.435 0.255 RESID 24 (E): N 120.005 120.005 121.518 -1.513 RESID 24 (E): H 8.076 8.076 8.108 -0.032 RESID 25 (I): N 119.376 119.376 123.227 -3.851 RESID 25 (I): H 7.972 7.972 8.344 -0.372 RESID 26 (I): N 128.357 128.357 130.100 -1.743 RESID 26 (I): H 9.321 9.321 8.794 0.527 RESID 27 (R): N 123.620 123.620 127.547 -3.927 RESID 27 (R): H 8.655 8.655 8.702 -0.047 RESID 28 (N): N 117.452 117.452 116.725 0.727 RESID 28 (N): H 8.608 8.608 8.936 -0.328 RESID 29 (V): N 120.580 120.580 119.912 0.668 RESID 29 (V): H 8.661 8.661 8.123 0.538 RESID 30 (K): N 127.372 127.372 128.891 -1.519 RESID 30 (K): H 9.384 9.384 8.871 0.513 RESID 31 (K): N 121.810 121.810 126.928 -5.118 RESID 31 (K): H 8.493 8.493 8.596 -0.103 RESID 32 (L): N 123.341 123.341 126.033 -2.692 RESID 32 (L): H 7.653 7.653 7.835 -0.182 RESID 33 (Q): N 118.368 118.368 118.676 -0.308 RESID 33 (Q): H 8.435 8.435 8.477 -0.042 RESID 34 (E): N 119.345 119.345 120.486 -1.141 RESID 34 (E): H 7.336 7.336 8.266 -0.930 RESID 35 (E): N 126.251 126.251 125.461 0.790 RESID 35 (E): H 8.352 8.352 8.884 -0.532 RESID 36 (G): N 111.344 111.344 109.918 1.426 RESID 36 (G): H 8.510 8.510 8.573 -0.063 RESID 37 (W): N 119.200 119.200 121.321 -2.121 RESID 37 (W): H 7.727 7.727 7.574 0.153 RESID 38 (L): N 123.025 123.025 121.197 1.828 RESID 38 (L): H 8.402 8.402 8.823 -0.421 RESID 39 (E): N 117.576 117.576 119.361 -1.785 RESID 39 (E): H 8.457 8.457 8.360 0.097 RESID 40 (G): N 110.793 110.793 111.742 -0.949 RESID 40 (G): H 8.765 8.765 8.418 0.347 RESID 41 (E): N 118.958 118.958 120.289 -1.331 RESID 41 (E): H 9.039 9.039 8.610 0.429 RESID 42 (L): N 127.681 127.681 126.225 1.456 RESID 42 (L): H 9.032 9.032 8.777 0.255 RESID 43 (N): N 126.687 126.687 124.984 1.703 RESID 43 (N): H 9.582 9.582 9.283 0.299 RESID 44 (G): N 104.039 104.039 104.529 -0.490 RESID 44 (G): H 8.984 8.984 8.482 0.502 RESID 45 (R): N 120.104 120.104 120.664 -0.560 RESID 45 (R): H 7.714 7.714 7.648 0.066 RESID 46 (R): N 121.840 121.840 127.579 -5.739 RESID 46 (R): H 8.565 8.565 8.706 -0.141 RESID 47 (G): N 109.692 109.692 111.732 -2.040 RESID 47 (G): H 8.662 8.662 8.842 -0.180 RESID 48 (M): N 117.200 117.200 119.657 -2.457 RESID 48 (M): H 8.861 8.861 8.766 0.095 RESID 49 (F): N 116.718 116.718 115.686 1.032 RESID 49 (F): H 8.829 8.829 8.714 0.115 RESID 51 (D): N 120.485 120.485 123.668 -3.183 RESID 51 (D): H 8.176 8.176 8.275 -0.099 RESID 52 (N): N 110.040 110.040 116.343 -6.303 RESID 52 (N): H 8.721 8.721 8.401 0.320 RESID 53 (F): N 117.961 117.961 115.916 2.045 RESID 53 (F): H 7.536 7.536 7.446 0.090 RESID 54 (V): N 109.981 109.981 114.562 -4.581 RESID 54 (V): H 7.464 7.464 7.483 -0.019 RESID 55 (K): N 120.357 120.357 124.563 -4.206 RESID 55 (K): H 9.156 9.156 8.535 0.621 RESID 56 (E): N 128.689 128.689 126.402 2.287 RESID 56 (E): H 8.677 8.677 8.579 0.098 RESID 57 (I): N 127.140 127.140 127.793 -0.653 RESID 57 (I): H 8.440 8.440 7.586 0.854 N HA C CA CB H RESID 4 (Y): -1.421 ----- ----- ----- ----- 0.290 RESID 5 (I): -2.894 ----- ----- ----- ----- 0.693 RESID 6 (V): -2.707 ----- ----- ----- ----- -0.450 RESID 7 (E): -0.570 ----- ----- ----- ----- 0.484 RESID 8 (Y): -5.597 ----- ----- ----- ----- -0.005 RESID 9 (D): -2.889 ----- ----- ----- ----- 0.853 RESID 10 (Y): -9.138 ----- ----- ----- ----- -0.573 RESID 11 (D): 2.119 ----- ----- ----- ----- -0.751 RESID 12 (A): -3.699 ----- ----- ----- ----- -0.571 RESID 13 (V): 1.038 ----- ----- ----- ----- 0.409 RESID 14 (H): -4.627 ----- ----- ----- ----- -0.571 RESID 15 (D): -0.224 ----- ----- ----- ----- 1.107 RESID 16 (D): -2.633 ----- ----- ----- ----- 0.363 RESID 17 (E): 0.961 ----- ----- ----- ----- 0.568 RESID 18 (L): -3.969 ----- ----- ----- ----- -0.170 RESID 19 (T): -2.157 ----- ----- ----- ----- -0.859 RESID 20 (I): -0.195 ----- ----- ----- ----- 1.310 RESID 21 (R): 1.291 ----- ----- ----- ----- 0.250 RESID 22 (V): -3.210 ----- ----- ----- ----- -0.143 RESID 23 (G): -0.999 ----- ----- ----- ----- 0.255 RESID 24 (E): -1.513 ----- ----- ----- ----- -0.032 RESID 25 (I): -3.851 ----- ----- ----- ----- -0.372 RESID 26 (I): -1.743 ----- ----- ----- ----- 0.527 RESID 27 (R): -3.927 ----- ----- ----- ----- -0.047 RESID 28 (N): 0.727 ----- ----- ----- ----- -0.328 RESID 29 (V): 0.668 ----- ----- ----- ----- 0.538 RESID 30 (K): -1.519 ----- ----- ----- ----- 0.513 RESID 31 (K): -5.118 ----- ----- ----- ----- -0.103 RESID 32 (L): -2.692 ----- ----- ----- ----- -0.182 RESID 33 (Q): -0.308 ----- ----- ----- ----- -0.042 RESID 34 (E): -1.141 ----- ----- ----- ----- -0.930 RESID 35 (E): 0.790 ----- ----- ----- ----- -0.532 RESID 36 (G): 1.426 ----- ----- ----- ----- -0.063 RESID 37 (W): -2.121 ----- ----- ----- ----- 0.153 RESID 38 (L): 1.828 ----- ----- ----- ----- -0.421 RESID 39 (E): -1.785 ----- ----- ----- ----- 0.097 RESID 40 (G): -0.949 ----- ----- ----- ----- 0.347 RESID 41 (E): -1.331 ----- ----- ----- ----- 0.429 RESID 42 (L): 1.456 ----- ----- ----- ----- 0.255 RESID 43 (N): 1.703 ----- ----- ----- ----- 0.299 RESID 44 (G): -0.490 ----- ----- ----- ----- 0.502 RESID 45 (R): -0.560 ----- ----- ----- ----- 0.066 RESID 46 (R): -5.739 ----- ----- ----- ----- -0.141 RESID 47 (G): -2.040 ----- ----- ----- ----- -0.180 RESID 48 (M): -2.457 ----- ----- ----- ----- 0.095 RESID 49 (F): 1.032 ----- ----- ----- ----- 0.115 RESID 51 (D): -3.183 ----- ----- ----- ----- -0.099 RESID 52 (N): -6.303 ----- ----- ----- ----- 0.320 RESID 53 (F): 2.045 ----- ----- ----- ----- 0.090 RESID 54 (V): -4.581 ----- ----- ----- ----- -0.019 RESID 55 (K): -4.206 ----- ----- ----- ----- 0.621 RESID 56 (E): 2.287 ----- ----- ----- ----- 0.098 RESID 57 (I): -0.653 ----- ----- ----- ----- 0.854 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 54 Average Difference: 1.466 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 54 Average Difference: -0.119 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 120.652 7.954 RESID 3 (D): H 9.215 9.215 7.710 1.505 RESID 4 (Y): N 120.150 120.150 119.504 0.646 RESID 4 (Y): H 9.324 9.324 8.426 0.898 RESID 5 (I): N 119.250 119.250 120.321 -1.071 RESID 5 (I): H 9.418 9.418 9.130 0.288 RESID 6 (V): N 126.150 126.150 128.516 -2.366 RESID 6 (V): H 8.531 8.531 8.823 -0.292 RESID 7 (E): N 129.289 129.289 129.717 -0.428 RESID 7 (E): H 9.240 9.240 8.348 0.892 RESID 8 (Y): N 117.500 117.500 124.072 -6.572 RESID 8 (Y): H 7.725 7.725 7.774 -0.049 RESID 9 (D): N 118.964 118.964 119.507 -0.543 RESID 9 (D): H 8.026 8.026 8.770 -0.744 RESID 10 (Y): N 118.310 118.310 121.832 -3.522 RESID 10 (Y): H 8.134 8.134 8.023 0.111 RESID 11 (D): N 128.419 128.419 124.249 4.170 RESID 11 (D): H 7.807 7.807 7.865 -0.058 RESID 12 (A): N 123.084 123.084 126.259 -3.175 RESID 12 (A): H 7.785 7.785 8.027 -0.242 RESID 13 (V): N 118.591 118.591 117.380 1.211 RESID 13 (V): H 8.517 8.517 8.065 0.452 RESID 14 (H): N 115.145 115.145 116.726 -1.581 RESID 14 (H): H 7.049 7.049 7.591 -0.542 RESID 15 (D): N 120.695 120.695 121.524 -0.829 RESID 15 (D): H 8.823 8.823 8.774 0.049 RESID 16 (D): N 115.886 115.886 115.813 0.073 RESID 16 (D): H 8.444 8.444 8.463 -0.019 RESID 17 (E): N 119.643 119.643 119.606 0.037 RESID 17 (E): H 7.762 7.762 7.292 0.470 RESID 18 (L): N 120.686 120.686 125.380 -4.694 RESID 18 (L): H 8.924 8.924 8.812 0.112 RESID 19 (T): N 117.228 117.228 119.105 -1.877 RESID 19 (T): H 7.462 7.462 8.391 -0.929 RESID 20 (I): N 121.475 121.475 123.559 -2.084 RESID 20 (I): H 9.269 9.269 8.097 1.172 RESID 21 (R): N 124.941 124.941 125.330 -0.389 RESID 21 (R): H 8.809 8.809 8.501 0.308 RESID 22 (V): N 118.300 118.300 120.163 -1.863 RESID 22 (V): H 7.994 7.994 8.162 -0.168 RESID 23 (G): N 114.572 114.572 114.602 -0.030 RESID 23 (G): H 8.690 8.690 8.393 0.297 RESID 24 (E): N 120.005 120.005 121.719 -1.714 RESID 24 (E): H 8.076 8.076 8.075 0.001 RESID 25 (I): N 119.376 119.376 123.884 -4.508 RESID 25 (I): H 7.972 7.972 8.259 -0.287 RESID 26 (I): N 128.357 128.357 128.615 -0.258 RESID 26 (I): H 9.321 9.321 8.532 0.789 RESID 27 (R): N 123.620 123.620 127.959 -4.339 RESID 27 (R): H 8.655 8.655 8.754 -0.099 RESID 28 (N): N 117.452 117.452 118.264 -0.812 RESID 28 (N): H 8.608 8.608 8.962 -0.354 RESID 29 (V): N 120.580 120.580 120.826 -0.246 RESID 29 (V): H 8.661 8.661 8.363 0.298 RESID 30 (K): N 127.372 127.372 126.388 0.984 RESID 30 (K): H 9.384 9.384 8.921 0.463 RESID 31 (K): N 121.810 121.810 124.325 -2.515 RESID 31 (K): H 8.493 8.493 8.564 -0.071 RESID 32 (L): N 123.341 123.341 125.967 -2.626 RESID 32 (L): H 7.653 7.653 7.989 -0.336 RESID 33 (Q): N 118.368 118.368 117.472 0.896 RESID 33 (Q): H 8.435 8.435 8.374 0.061 RESID 34 (E): N 119.345 119.345 118.639 0.706 RESID 34 (E): H 7.336 7.336 7.957 -0.621 RESID 35 (E): N 126.251 126.251 125.184 1.067 RESID 35 (E): H 8.352 8.352 8.786 -0.434 RESID 36 (G): N 111.344 111.344 112.126 -0.782 RESID 36 (G): H 8.510 8.510 8.931 -0.421 RESID 37 (W): N 119.200 119.200 121.960 -2.760 RESID 37 (W): H 7.727 7.727 7.758 -0.031 RESID 38 (L): N 123.025 123.025 122.645 0.380 RESID 38 (L): H 8.402 8.402 8.289 0.113 RESID 39 (E): N 117.576 117.576 120.242 -2.666 RESID 39 (E): H 8.457 8.457 8.622 -0.165 RESID 40 (G): N 110.793 110.793 111.513 -0.720 RESID 40 (G): H 8.765 8.765 8.102 0.663 RESID 41 (E): N 118.958 118.958 120.824 -1.866 RESID 41 (E): H 9.039 9.039 8.478 0.561 RESID 42 (L): N 127.681 127.681 128.024 -0.343 RESID 42 (L): H 9.032 9.032 8.547 0.485 RESID 43 (N): N 126.687 126.687 123.690 2.997 RESID 43 (N): H 9.582 9.582 9.347 0.235 RESID 44 (G): N 104.039 104.039 102.302 1.737 RESID 44 (G): H 8.984 8.984 8.307 0.677 RESID 45 (R): N 120.104 120.104 121.961 -1.857 RESID 45 (R): H 7.714 7.714 7.554 0.160 RESID 46 (R): N 121.840 121.840 127.582 -5.742 RESID 46 (R): H 8.565 8.565 8.699 -0.134 RESID 47 (G): N 109.692 109.692 110.661 -0.969 RESID 47 (G): H 8.662 8.662 8.619 0.043 RESID 48 (M): N 117.200 117.200 119.306 -2.106 RESID 48 (M): H 8.861 8.861 8.524 0.337 RESID 49 (F): N 116.718 116.718 116.817 -0.099 RESID 49 (F): H 8.829 8.829 8.144 0.685 RESID 51 (D): N 120.485 120.485 124.452 -3.967 RESID 51 (D): H 8.176 8.176 8.482 -0.306 RESID 52 (N): N 110.040 110.040 117.568 -7.528 RESID 52 (N): H 8.721 8.721 8.785 -0.064 RESID 53 (F): N 117.961 117.961 115.286 2.675 RESID 53 (F): H 7.536 7.536 7.629 -0.093 RESID 54 (V): N 109.981 109.981 117.311 -7.330 RESID 54 (V): H 7.464 7.464 7.530 -0.066 RESID 55 (K): N 120.357 120.357 123.094 -2.737 RESID 55 (K): H 9.156 9.156 9.018 0.138 RESID 56 (E): N 128.689 128.689 123.238 5.451 RESID 56 (E): H 8.677 8.677 8.651 0.026 RESID 57 (I): N 127.140 127.140 123.506 3.634 RESID 57 (I): H 8.440 8.440 7.264 1.176 N HA C CA CB H RESID 4 (Y): 0.646 ----- ----- ----- ----- 0.898 RESID 5 (I): -1.071 ----- ----- ----- ----- 0.288 RESID 6 (V): -2.366 ----- ----- ----- ----- -0.292 RESID 7 (E): -0.428 ----- ----- ----- ----- 0.892 RESID 8 (Y): -6.572 ----- ----- ----- ----- -0.049 RESID 9 (D): -0.543 ----- ----- ----- ----- -0.744 RESID 10 (Y): -3.522 ----- ----- ----- ----- 0.111 RESID 11 (D): 4.170 ----- ----- ----- ----- -0.058 RESID 12 (A): -3.175 ----- ----- ----- ----- -0.242 RESID 13 (V): 1.211 ----- ----- ----- ----- 0.452 RESID 14 (H): -1.581 ----- ----- ----- ----- -0.542 RESID 15 (D): -0.829 ----- ----- ----- ----- 0.049 RESID 16 (D): 0.073 ----- ----- ----- ----- -0.019 RESID 17 (E): 0.037 ----- ----- ----- ----- 0.470 RESID 18 (L): -4.694 ----- ----- ----- ----- 0.112 RESID 19 (T): -1.877 ----- ----- ----- ----- -0.929 RESID 20 (I): -2.084 ----- ----- ----- ----- 1.172 RESID 21 (R): -0.389 ----- ----- ----- ----- 0.308 RESID 22 (V): -1.863 ----- ----- ----- ----- -0.168 RESID 23 (G): -0.030 ----- ----- ----- ----- 0.297 RESID 24 (E): -1.714 ----- ----- ----- ----- 0.001 RESID 25 (I): -4.508 ----- ----- ----- ----- -0.287 RESID 26 (I): -0.258 ----- ----- ----- ----- 0.789 RESID 27 (R): -4.339 ----- ----- ----- ----- -0.099 RESID 28 (N): -0.812 ----- ----- ----- ----- -0.354 RESID 29 (V): -0.246 ----- ----- ----- ----- 0.298 RESID 30 (K): 0.984 ----- ----- ----- ----- 0.463 RESID 31 (K): -2.515 ----- ----- ----- ----- -0.071 RESID 32 (L): -2.626 ----- ----- ----- ----- -0.336 RESID 33 (Q): 0.896 ----- ----- ----- ----- 0.061 RESID 34 (E): 0.706 ----- ----- ----- ----- -0.621 RESID 35 (E): 1.067 ----- ----- ----- ----- -0.434 RESID 36 (G): -0.782 ----- ----- ----- ----- -0.421 RESID 37 (W): -2.760 ----- ----- ----- ----- -0.031 RESID 38 (L): 0.380 ----- ----- ----- ----- 0.113 RESID 39 (E): -2.666 ----- ----- ----- ----- -0.165 RESID 40 (G): -0.720 ----- ----- ----- ----- 0.663 RESID 41 (E): -1.866 ----- ----- ----- ----- 0.561 RESID 42 (L): -0.343 ----- ----- ----- ----- 0.485 RESID 43 (N): 2.997 ----- ----- ----- ----- 0.235 RESID 44 (G): 1.737 ----- ----- ----- ----- 0.677 RESID 45 (R): -1.857 ----- ----- ----- ----- 0.160 RESID 46 (R): -5.742 ----- ----- ----- ----- -0.134 RESID 47 (G): -0.969 ----- ----- ----- ----- 0.043 RESID 48 (M): -2.106 ----- ----- ----- ----- 0.337 RESID 49 (F): -0.099 ----- ----- ----- ----- 0.685 RESID 51 (D): -3.967 ----- ----- ----- ----- -0.306 RESID 52 (N): -7.528 ----- ----- ----- ----- -0.064 RESID 53 (F): 2.675 ----- ----- ----- ----- -0.093 RESID 54 (V): -7.330 ----- ----- ----- ----- -0.066 RESID 55 (K): -2.737 ----- ----- ----- ----- 0.138 RESID 56 (E): 5.451 ----- ----- ----- ----- 0.026 RESID 57 (I): 3.634 ----- ----- ----- ----- 1.176 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 54 Average Difference: 1.017 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 54 Average Difference: -0.129 +/- 0.489 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 119.735 8.871 RESID 3 (D): H 9.215 9.215 8.587 0.628 RESID 4 (Y): N 120.150 120.150 119.332 0.818 RESID 4 (Y): H 9.324 9.324 8.613 0.711 RESID 5 (I): N 119.250 119.250 117.527 1.723 RESID 5 (I): H 9.418 9.418 9.143 0.275 RESID 6 (V): N 126.150 126.150 122.731 3.419 RESID 6 (V): H 8.531 8.531 8.503 0.028 RESID 7 (E): N 129.289 129.289 128.069 1.220 RESID 7 (E): H 9.240 9.240 8.809 0.431 RESID 8 (Y): N 117.500 117.500 121.496 -3.996 RESID 8 (Y): H 7.725 7.725 7.691 0.034 RESID 9 (D): N 118.964 118.964 119.933 -0.969 RESID 9 (D): H 8.026 8.026 8.492 -0.466 RESID 10 (Y): N 118.310 118.310 124.276 -5.966 RESID 10 (Y): H 8.134 8.134 8.348 -0.214 RESID 11 (D): N 128.419 128.419 125.166 3.253 RESID 11 (D): H 7.807 7.807 7.960 -0.153 RESID 12 (A): N 123.084 123.084 127.213 -4.129 RESID 12 (A): H 7.785 7.785 8.581 -0.796 RESID 13 (V): N 118.591 118.591 118.436 0.155 RESID 13 (V): H 8.517 8.517 8.372 0.145 RESID 14 (H): N 115.145 115.145 115.542 -0.397 RESID 14 (H): H 7.049 7.049 7.229 -0.180 RESID 15 (D): N 120.695 120.695 120.017 0.678 RESID 15 (D): H 8.823 8.823 8.738 0.085 RESID 16 (D): N 115.886 115.886 117.596 -1.710 RESID 16 (D): H 8.444 8.444 8.732 -0.288 RESID 17 (E): N 119.643 119.643 118.889 0.754 RESID 17 (E): H 7.762 7.762 7.200 0.562 RESID 18 (L): N 120.686 120.686 124.547 -3.861 RESID 18 (L): H 8.924 8.924 8.582 0.342 RESID 19 (T): N 117.228 117.228 120.428 -3.200 RESID 19 (T): H 7.462 7.462 8.480 -1.018 RESID 20 (I): N 121.475 121.475 124.007 -2.532 RESID 20 (I): H 9.269 9.269 8.229 1.040 RESID 21 (R): N 124.941 124.941 125.369 -0.428 RESID 21 (R): H 8.809 8.809 8.601 0.208 RESID 22 (V): N 118.300 118.300 121.447 -3.147 RESID 22 (V): H 7.994 7.994 8.256 -0.262 RESID 23 (G): N 114.572 114.572 114.860 -0.288 RESID 23 (G): H 8.690 8.690 8.680 0.010 RESID 24 (E): N 120.005 120.005 122.552 -2.547 RESID 24 (E): H 8.076 8.076 8.138 -0.062 RESID 25 (I): N 119.376 119.376 125.209 -5.833 RESID 25 (I): H 7.972 7.972 8.395 -0.423 RESID 26 (I): N 128.357 128.357 128.173 0.184 RESID 26 (I): H 9.321 9.321 8.716 0.605 RESID 27 (R): N 123.620 123.620 126.768 -3.148 RESID 27 (R): H 8.655 8.655 8.660 -0.005 RESID 28 (N): N 117.452 117.452 117.187 0.265 RESID 28 (N): H 8.608 8.608 8.654 -0.046 RESID 29 (V): N 120.580 120.580 116.696 3.884 RESID 29 (V): H 8.661 8.661 8.556 0.105 RESID 30 (K): N 127.372 127.372 125.825 1.547 RESID 30 (K): H 9.384 9.384 8.825 0.559 RESID 31 (K): N 121.810 121.810 125.446 -3.636 RESID 31 (K): H 8.493 8.493 8.632 -0.139 RESID 32 (L): N 123.341 123.341 125.833 -2.492 RESID 32 (L): H 7.653 7.653 7.674 -0.021 RESID 33 (Q): N 118.368 118.368 117.228 1.140 RESID 33 (Q): H 8.435 8.435 8.503 -0.068 RESID 34 (E): N 119.345 119.345 119.527 -0.182 RESID 34 (E): H 7.336 7.336 7.992 -0.656 RESID 35 (E): N 126.251 126.251 126.046 0.205 RESID 35 (E): H 8.352 8.352 8.854 -0.502 RESID 36 (G): N 111.344 111.344 113.799 -2.455 RESID 36 (G): H 8.510 8.510 8.858 -0.348 RESID 37 (W): N 119.200 119.200 121.377 -2.177 RESID 37 (W): H 7.727 7.727 7.767 -0.040 RESID 38 (L): N 123.025 123.025 122.849 0.176 RESID 38 (L): H 8.402 8.402 8.401 0.001 RESID 39 (E): N 117.576 117.576 119.969 -2.393 RESID 39 (E): H 8.457 8.457 8.189 0.268 RESID 40 (G): N 110.793 110.793 111.859 -1.066 RESID 40 (G): H 8.765 8.765 8.677 0.088 RESID 41 (E): N 118.958 118.958 119.630 -0.672 RESID 41 (E): H 9.039 9.039 8.282 0.757 RESID 42 (L): N 127.681 127.681 125.505 2.176 RESID 42 (L): H 9.032 9.032 8.732 0.300 RESID 43 (N): N 126.687 126.687 125.530 1.157 RESID 43 (N): H 9.582 9.582 9.273 0.309 RESID 44 (G): N 104.039 104.039 104.007 0.032 RESID 44 (G): H 8.984 8.984 8.487 0.497 RESID 45 (R): N 120.104 120.104 122.349 -2.245 RESID 45 (R): H 7.714 7.714 7.773 -0.059 RESID 46 (R): N 121.840 121.840 127.274 -5.434 RESID 46 (R): H 8.565 8.565 8.711 -0.146 RESID 47 (G): N 109.692 109.692 111.290 -1.598 RESID 47 (G): H 8.662 8.662 8.887 -0.225 RESID 48 (M): N 117.200 117.200 118.436 -1.236 RESID 48 (M): H 8.861 8.861 8.662 0.199 RESID 49 (F): N 116.718 116.718 116.456 0.262 RESID 49 (F): H 8.829 8.829 8.186 0.643 RESID 51 (D): N 120.485 120.485 123.574 -3.089 RESID 51 (D): H 8.176 8.176 8.435 -0.259 RESID 52 (N): N 110.040 110.040 115.789 -5.749 RESID 52 (N): H 8.721 8.721 8.447 0.274 RESID 53 (F): N 117.961 117.961 113.539 4.422 RESID 53 (F): H 7.536 7.536 7.307 0.229 RESID 54 (V): N 109.981 109.981 114.498 -4.517 RESID 54 (V): H 7.464 7.464 7.630 -0.166 RESID 55 (K): N 120.357 120.357 123.775 -3.418 RESID 55 (K): H 9.156 9.156 8.739 0.417 RESID 56 (E): N 128.689 128.689 125.755 2.934 RESID 56 (E): H 8.677 8.677 8.574 0.103 RESID 57 (I): N 127.140 127.140 129.352 -2.212 RESID 57 (I): H 8.440 8.440 8.050 0.390 N HA C CA CB H RESID 4 (Y): 0.818 ----- ----- ----- ----- 0.711 RESID 5 (I): 1.723 ----- ----- ----- ----- 0.275 RESID 6 (V): 3.419 ----- ----- ----- ----- 0.028 RESID 7 (E): 1.220 ----- ----- ----- ----- 0.431 RESID 8 (Y): -3.996 ----- ----- ----- ----- 0.034 RESID 9 (D): -0.969 ----- ----- ----- ----- -0.466 RESID 10 (Y): -5.966 ----- ----- ----- ----- -0.214 RESID 11 (D): 3.253 ----- ----- ----- ----- -0.153 RESID 12 (A): -4.129 ----- ----- ----- ----- -0.796 RESID 13 (V): 0.155 ----- ----- ----- ----- 0.145 RESID 14 (H): -0.397 ----- ----- ----- ----- -0.180 RESID 15 (D): 0.678 ----- ----- ----- ----- 0.085 RESID 16 (D): -1.710 ----- ----- ----- ----- -0.288 RESID 17 (E): 0.754 ----- ----- ----- ----- 0.562 RESID 18 (L): -3.861 ----- ----- ----- ----- 0.342 RESID 19 (T): -3.200 ----- ----- ----- ----- -1.018 RESID 20 (I): -2.532 ----- ----- ----- ----- 1.040 RESID 21 (R): -0.428 ----- ----- ----- ----- 0.208 RESID 22 (V): -3.147 ----- ----- ----- ----- -0.262 RESID 23 (G): -0.288 ----- ----- ----- ----- 0.010 RESID 24 (E): -2.547 ----- ----- ----- ----- -0.062 RESID 25 (I): -5.833 ----- ----- ----- ----- -0.423 RESID 26 (I): 0.184 ----- ----- ----- ----- 0.605 RESID 27 (R): -3.148 ----- ----- ----- ----- -0.005 RESID 28 (N): 0.265 ----- ----- ----- ----- -0.046 RESID 29 (V): 3.884 ----- ----- ----- ----- 0.105 RESID 30 (K): 1.547 ----- ----- ----- ----- 0.559 RESID 31 (K): -3.636 ----- ----- ----- ----- -0.139 RESID 32 (L): -2.492 ----- ----- ----- ----- -0.021 RESID 33 (Q): 1.140 ----- ----- ----- ----- -0.068 RESID 34 (E): -0.182 ----- ----- ----- ----- -0.656 RESID 35 (E): 0.205 ----- ----- ----- ----- -0.502 RESID 36 (G): -2.455 ----- ----- ----- ----- -0.348 RESID 37 (W): -2.177 ----- ----- ----- ----- -0.040 RESID 38 (L): 0.176 ----- ----- ----- ----- 0.001 RESID 39 (E): -2.393 ----- ----- ----- ----- 0.268 RESID 40 (G): -1.066 ----- ----- ----- ----- 0.088 RESID 41 (E): -0.672 ----- ----- ----- ----- 0.757 RESID 42 (L): 2.176 ----- ----- ----- ----- 0.300 RESID 43 (N): 1.157 ----- ----- ----- ----- 0.309 RESID 44 (G): 0.032 ----- ----- ----- ----- 0.497 RESID 45 (R): -2.245 ----- ----- ----- ----- -0.059 RESID 46 (R): -5.434 ----- ----- ----- ----- -0.146 RESID 47 (G): -1.598 ----- ----- ----- ----- -0.225 RESID 48 (M): -1.236 ----- ----- ----- ----- 0.199 RESID 49 (F): 0.262 ----- ----- ----- ----- 0.643 RESID 51 (D): -3.089 ----- ----- ----- ----- -0.259 RESID 52 (N): -5.749 ----- ----- ----- ----- 0.274 RESID 53 (F): 4.422 ----- ----- ----- ----- 0.229 RESID 54 (V): -4.517 ----- ----- ----- ----- -0.166 RESID 55 (K): -3.418 ----- ----- ----- ----- 0.417 RESID 56 (E): 2.934 ----- ----- ----- ----- 0.103 RESID 57 (I): -2.212 ----- ----- ----- ----- 0.390 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 54 Average Difference: 0.879 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 54 Average Difference: -0.068 +/- 0.401 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 121.072 7.534 RESID 3 (D): H 9.215 9.215 8.213 1.002 RESID 4 (Y): N 120.150 120.150 119.036 1.114 RESID 4 (Y): H 9.324 9.324 8.797 0.527 RESID 5 (I): N 119.250 119.250 121.263 -2.013 RESID 5 (I): H 9.418 9.418 9.075 0.343 RESID 6 (V): N 126.150 126.150 130.164 -4.014 RESID 6 (V): H 8.531 8.531 8.674 -0.143 RESID 7 (E): N 129.289 129.289 128.799 0.490 RESID 7 (E): H 9.240 9.240 8.721 0.519 RESID 8 (Y): N 117.500 117.500 123.743 -6.243 RESID 8 (Y): H 7.725 7.725 7.759 -0.034 RESID 9 (D): N 118.964 118.964 121.627 -2.663 RESID 9 (D): H 8.026 8.026 8.566 -0.540 RESID 10 (Y): N 118.310 118.310 125.505 -7.195 RESID 10 (Y): H 8.134 8.134 9.008 -0.874 RESID 11 (D): N 128.419 128.419 124.398 4.021 RESID 11 (D): H 7.807 7.807 8.281 -0.474 RESID 12 (A): N 123.084 123.084 126.503 -3.419 RESID 12 (A): H 7.785 7.785 7.979 -0.194 RESID 13 (V): N 118.591 118.591 118.660 -0.069 RESID 13 (V): H 8.517 8.517 8.179 0.338 RESID 14 (H): N 115.145 115.145 119.841 -4.696 RESID 14 (H): H 7.049 7.049 7.846 -0.797 RESID 15 (D): N 120.695 120.695 120.881 -0.186 RESID 15 (D): H 8.823 8.823 8.848 -0.025 RESID 16 (D): N 115.886 115.886 116.088 -0.202 RESID 16 (D): H 8.444 8.444 8.533 -0.089 RESID 17 (E): N 119.643 119.643 119.174 0.469 RESID 17 (E): H 7.762 7.762 7.558 0.204 RESID 18 (L): N 120.686 120.686 126.294 -5.608 RESID 18 (L): H 8.924 8.924 9.012 -0.088 RESID 19 (T): N 117.228 117.228 121.251 -4.023 RESID 19 (T): H 7.462 7.462 8.292 -0.830 RESID 20 (I): N 121.475 121.475 124.626 -3.151 RESID 20 (I): H 9.269 9.269 8.078 1.191 RESID 21 (R): N 124.941 124.941 125.989 -1.048 RESID 21 (R): H 8.809 8.809 8.664 0.145 RESID 22 (V): N 118.300 118.300 121.957 -3.657 RESID 22 (V): H 7.994 7.994 8.501 -0.507 RESID 23 (G): N 114.572 114.572 115.910 -1.338 RESID 23 (G): H 8.690 8.690 8.432 0.258 RESID 24 (E): N 120.005 120.005 123.235 -3.230 RESID 24 (E): H 8.076 8.076 8.229 -0.153 RESID 25 (I): N 119.376 119.376 122.411 -3.035 RESID 25 (I): H 7.972 7.972 8.524 -0.552 RESID 26 (I): N 128.357 128.357 126.782 1.575 RESID 26 (I): H 9.321 9.321 8.214 1.107 RESID 27 (R): N 123.620 123.620 126.887 -3.267 RESID 27 (R): H 8.655 8.655 8.909 -0.254 RESID 28 (N): N 117.452 117.452 116.064 1.388 RESID 28 (N): H 8.608 8.608 8.883 -0.275 RESID 29 (V): N 120.580 120.580 119.337 1.243 RESID 29 (V): H 8.661 8.661 8.302 0.359 RESID 30 (K): N 127.372 127.372 128.883 -1.511 RESID 30 (K): H 9.384 9.384 8.833 0.551 RESID 31 (K): N 121.810 121.810 124.777 -2.967 RESID 31 (K): H 8.493 8.493 8.492 0.001 RESID 32 (L): N 123.341 123.341 126.623 -3.282 RESID 32 (L): H 7.653 7.653 8.128 -0.475 RESID 33 (Q): N 118.368 118.368 117.164 1.204 RESID 33 (Q): H 8.435 8.435 8.370 0.065 RESID 34 (E): N 119.345 119.345 120.546 -1.201 RESID 34 (E): H 7.336 7.336 8.065 -0.729 RESID 35 (E): N 126.251 126.251 125.220 1.031 RESID 35 (E): H 8.352 8.352 8.821 -0.469 RESID 36 (G): N 111.344 111.344 114.004 -2.660 RESID 36 (G): H 8.510 8.510 8.916 -0.406 RESID 37 (W): N 119.200 119.200 121.819 -2.619 RESID 37 (W): H 7.727 7.727 7.612 0.115 RESID 38 (L): N 123.025 123.025 123.244 -0.219 RESID 38 (L): H 8.402 8.402 8.481 -0.079 RESID 39 (E): N 117.576 117.576 119.983 -2.407 RESID 39 (E): H 8.457 8.457 8.487 -0.030 RESID 40 (G): N 110.793 110.793 111.049 -0.256 RESID 40 (G): H 8.765 8.765 8.154 0.611 RESID 41 (E): N 118.958 118.958 120.080 -1.122 RESID 41 (E): H 9.039 9.039 8.617 0.422 RESID 42 (L): N 127.681 127.681 125.556 2.125 RESID 42 (L): H 9.032 9.032 8.842 0.190 RESID 43 (N): N 126.687 126.687 122.197 4.490 RESID 43 (N): H 9.582 9.582 9.283 0.299 RESID 44 (G): N 104.039 104.039 103.654 0.385 RESID 44 (G): H 8.984 8.984 8.504 0.480 RESID 45 (R): N 120.104 120.104 122.638 -2.534 RESID 45 (R): H 7.714 7.714 7.798 -0.084 RESID 46 (R): N 121.840 121.840 126.965 -5.125 RESID 46 (R): H 8.565 8.565 8.806 -0.241 RESID 47 (G): N 109.692 109.692 113.665 -3.973 RESID 47 (G): H 8.662 8.662 8.585 0.077 RESID 48 (M): N 117.200 117.200 120.312 -3.112 RESID 48 (M): H 8.861 8.861 8.244 0.617 RESID 49 (F): N 116.718 116.718 118.926 -2.208 RESID 49 (F): H 8.829 8.829 8.336 0.493 RESID 51 (D): N 120.485 120.485 124.497 -4.012 RESID 51 (D): H 8.176 8.176 8.473 -0.297 RESID 52 (N): N 110.040 110.040 117.425 -7.385 RESID 52 (N): H 8.721 8.721 8.737 -0.016 RESID 53 (F): N 117.961 117.961 115.682 2.279 RESID 53 (F): H 7.536 7.536 7.746 -0.210 RESID 54 (V): N 109.981 109.981 114.459 -4.478 RESID 54 (V): H 7.464 7.464 7.540 -0.076 RESID 55 (K): N 120.357 120.357 124.159 -3.802 RESID 55 (K): H 9.156 9.156 8.758 0.398 RESID 56 (E): N 128.689 128.689 123.070 5.619 RESID 56 (E): H 8.677 8.677 8.703 -0.026 RESID 57 (I): N 127.140 127.140 123.885 3.255 RESID 57 (I): H 8.440 8.440 7.269 1.171 N HA C CA CB H RESID 4 (Y): 1.114 ----- ----- ----- ----- 0.527 RESID 5 (I): -2.013 ----- ----- ----- ----- 0.343 RESID 6 (V): -4.014 ----- ----- ----- ----- -0.143 RESID 7 (E): 0.490 ----- ----- ----- ----- 0.519 RESID 8 (Y): -6.243 ----- ----- ----- ----- -0.034 RESID 9 (D): -2.663 ----- ----- ----- ----- -0.540 RESID 10 (Y): -7.195 ----- ----- ----- ----- -0.874 RESID 11 (D): 4.021 ----- ----- ----- ----- -0.474 RESID 12 (A): -3.419 ----- ----- ----- ----- -0.194 RESID 13 (V): -0.069 ----- ----- ----- ----- 0.338 RESID 14 (H): -4.696 ----- ----- ----- ----- -0.797 RESID 15 (D): -0.186 ----- ----- ----- ----- -0.025 RESID 16 (D): -0.202 ----- ----- ----- ----- -0.089 RESID 17 (E): 0.469 ----- ----- ----- ----- 0.204 RESID 18 (L): -5.608 ----- ----- ----- ----- -0.088 RESID 19 (T): -4.023 ----- ----- ----- ----- -0.830 RESID 20 (I): -3.151 ----- ----- ----- ----- 1.191 RESID 21 (R): -1.048 ----- ----- ----- ----- 0.145 RESID 22 (V): -3.657 ----- ----- ----- ----- -0.507 RESID 23 (G): -1.338 ----- ----- ----- ----- 0.258 RESID 24 (E): -3.230 ----- ----- ----- ----- -0.153 RESID 25 (I): -3.035 ----- ----- ----- ----- -0.552 RESID 26 (I): 1.575 ----- ----- ----- ----- 1.107 RESID 27 (R): -3.267 ----- ----- ----- ----- -0.254 RESID 28 (N): 1.388 ----- ----- ----- ----- -0.275 RESID 29 (V): 1.243 ----- ----- ----- ----- 0.359 RESID 30 (K): -1.511 ----- ----- ----- ----- 0.551 RESID 31 (K): -2.967 ----- ----- ----- ----- 0.001 RESID 32 (L): -3.282 ----- ----- ----- ----- -0.475 RESID 33 (Q): 1.204 ----- ----- ----- ----- 0.065 RESID 34 (E): -1.201 ----- ----- ----- ----- -0.729 RESID 35 (E): 1.031 ----- ----- ----- ----- -0.469 RESID 36 (G): -2.660 ----- ----- ----- ----- -0.406 RESID 37 (W): -2.619 ----- ----- ----- ----- 0.115 RESID 38 (L): -0.219 ----- ----- ----- ----- -0.079 RESID 39 (E): -2.407 ----- ----- ----- ----- -0.030 RESID 40 (G): -0.256 ----- ----- ----- ----- 0.611 RESID 41 (E): -1.122 ----- ----- ----- ----- 0.422 RESID 42 (L): 2.125 ----- ----- ----- ----- 0.190 RESID 43 (N): 4.490 ----- ----- ----- ----- 0.299 RESID 44 (G): 0.385 ----- ----- ----- ----- 0.480 RESID 45 (R): -2.534 ----- ----- ----- ----- -0.084 RESID 46 (R): -5.125 ----- ----- ----- ----- -0.241 RESID 47 (G): -3.973 ----- ----- ----- ----- 0.077 RESID 48 (M): -3.112 ----- ----- ----- ----- 0.617 RESID 49 (F): -2.208 ----- ----- ----- ----- 0.493 RESID 51 (D): -4.012 ----- ----- ----- ----- -0.297 RESID 52 (N): -7.385 ----- ----- ----- ----- -0.016 RESID 53 (F): 2.279 ----- ----- ----- ----- -0.210 RESID 54 (V): -4.478 ----- ----- ----- ----- -0.076 RESID 55 (K): -3.802 ----- ----- ----- ----- 0.398 RESID 56 (E): 5.619 ----- ----- ----- ----- -0.026 RESID 57 (I): 3.255 ----- ----- ----- ----- 1.171 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 54 Average Difference: 1.402 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 54 Average Difference: -0.047 +/- 0.490 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 123.748 4.858 RESID 3 (D): H 9.215 9.215 8.208 1.007 RESID 4 (Y): N 120.150 120.150 115.889 4.261 RESID 4 (Y): H 9.324 9.324 8.549 0.775 RESID 5 (I): N 119.250 119.250 120.966 -1.716 RESID 5 (I): H 9.418 9.418 9.051 0.367 RESID 6 (V): N 126.150 126.150 130.403 -4.253 RESID 6 (V): H 8.531 8.531 8.444 0.087 RESID 7 (E): N 129.289 129.289 128.290 0.999 RESID 7 (E): H 9.240 9.240 8.839 0.401 RESID 8 (Y): N 117.500 117.500 123.008 -5.508 RESID 8 (Y): H 7.725 7.725 7.839 -0.114 RESID 9 (D): N 118.964 118.964 121.129 -2.165 RESID 9 (D): H 8.026 8.026 8.622 -0.596 RESID 10 (Y): N 118.310 118.310 126.121 -7.811 RESID 10 (Y): H 8.134 8.134 8.793 -0.659 RESID 11 (D): N 128.419 128.419 126.854 1.565 RESID 11 (D): H 7.807 7.807 8.052 -0.245 RESID 12 (A): N 123.084 123.084 125.961 -2.877 RESID 12 (A): H 7.785 7.785 8.297 -0.512 RESID 13 (V): N 118.591 118.591 122.580 -3.989 RESID 13 (V): H 8.517 8.517 8.486 0.031 RESID 14 (H): N 115.145 115.145 116.667 -1.522 RESID 14 (H): H 7.049 7.049 7.696 -0.647 RESID 15 (D): N 120.695 120.695 120.388 0.307 RESID 15 (D): H 8.823 8.823 8.834 -0.011 RESID 16 (D): N 115.886 115.886 115.346 0.540 RESID 16 (D): H 8.444 8.444 8.786 -0.342 RESID 17 (E): N 119.643 119.643 119.172 0.471 RESID 17 (E): H 7.762 7.762 7.570 0.192 RESID 18 (L): N 120.686 120.686 124.951 -4.265 RESID 18 (L): H 8.924 8.924 8.921 0.003 RESID 19 (T): N 117.228 117.228 117.777 -0.549 RESID 19 (T): H 7.462 7.462 8.344 -0.882 RESID 20 (I): N 121.475 121.475 124.438 -2.963 RESID 20 (I): H 9.269 9.269 8.057 1.212 RESID 21 (R): N 124.941 124.941 124.583 0.358 RESID 21 (R): H 8.809 8.809 8.688 0.121 RESID 22 (V): N 118.300 118.300 122.085 -3.785 RESID 22 (V): H 7.994 7.994 8.285 -0.291 RESID 23 (G): N 114.572 114.572 115.150 -0.578 RESID 23 (G): H 8.690 8.690 8.630 0.060 RESID 24 (E): N 120.005 120.005 123.024 -3.019 RESID 24 (E): H 8.076 8.076 8.171 -0.095 RESID 25 (I): N 119.376 119.376 120.542 -1.166 RESID 25 (I): H 7.972 7.972 8.199 -0.227 RESID 26 (I): N 128.357 128.357 126.358 1.999 RESID 26 (I): H 9.321 9.321 8.258 1.063 RESID 27 (R): N 123.620 123.620 128.857 -5.237 RESID 27 (R): H 8.655 8.655 8.842 -0.187 RESID 28 (N): N 117.452 117.452 116.932 0.520 RESID 28 (N): H 8.608 8.608 8.875 -0.267 RESID 29 (V): N 120.580 120.580 119.957 0.623 RESID 29 (V): H 8.661 8.661 8.199 0.462 RESID 30 (K): N 127.372 127.372 128.849 -1.477 RESID 30 (K): H 9.384 9.384 9.075 0.309 RESID 31 (K): N 121.810 121.810 124.849 -3.039 RESID 31 (K): H 8.493 8.493 8.657 -0.164 RESID 32 (L): N 123.341 123.341 125.663 -2.322 RESID 32 (L): H 7.653 7.653 8.135 -0.482 RESID 33 (Q): N 118.368 118.368 117.948 0.420 RESID 33 (Q): H 8.435 8.435 8.414 0.021 RESID 34 (E): N 119.345 119.345 118.705 0.640 RESID 34 (E): H 7.336 7.336 7.846 -0.510 RESID 35 (E): N 126.251 126.251 125.236 1.015 RESID 35 (E): H 8.352 8.352 8.984 -0.632 RESID 36 (G): N 111.344 111.344 112.681 -1.337 RESID 36 (G): H 8.510 8.510 8.694 -0.184 RESID 37 (W): N 119.200 119.200 120.154 -0.954 RESID 37 (W): H 7.727 7.727 7.796 -0.069 RESID 38 (L): N 123.025 123.025 122.566 0.459 RESID 38 (L): H 8.402 8.402 8.495 -0.093 RESID 39 (E): N 117.576 117.576 120.440 -2.864 RESID 39 (E): H 8.457 8.457 8.711 -0.254 RESID 40 (G): N 110.793 110.793 111.309 -0.516 RESID 40 (G): H 8.765 8.765 8.226 0.539 RESID 41 (E): N 118.958 118.958 120.598 -1.640 RESID 41 (E): H 9.039 9.039 8.585 0.454 RESID 42 (L): N 127.681 127.681 127.883 -0.202 RESID 42 (L): H 9.032 9.032 8.966 0.066 RESID 43 (N): N 126.687 126.687 125.173 1.514 RESID 43 (N): H 9.582 9.582 9.258 0.324 RESID 44 (G): N 104.039 104.039 103.925 0.114 RESID 44 (G): H 8.984 8.984 8.525 0.459 RESID 45 (R): N 120.104 120.104 120.316 -0.212 RESID 45 (R): H 7.714 7.714 7.762 -0.048 RESID 46 (R): N 121.840 121.840 126.793 -4.953 RESID 46 (R): H 8.565 8.565 8.679 -0.114 RESID 47 (G): N 109.692 109.692 111.732 -2.040 RESID 47 (G): H 8.662 8.662 8.772 -0.110 RESID 48 (M): N 117.200 117.200 119.886 -2.686 RESID 48 (M): H 8.861 8.861 8.728 0.133 RESID 49 (F): N 116.718 116.718 116.883 -0.165 RESID 49 (F): H 8.829 8.829 8.403 0.426 RESID 51 (D): N 120.485 120.485 124.201 -3.716 RESID 51 (D): H 8.176 8.176 8.103 0.073 RESID 52 (N): N 110.040 110.040 116.146 -6.106 RESID 52 (N): H 8.721 8.721 8.737 -0.016 RESID 53 (F): N 117.961 117.961 113.235 4.726 RESID 53 (F): H 7.536 7.536 7.630 -0.094 RESID 54 (V): N 109.981 109.981 115.550 -5.569 RESID 54 (V): H 7.464 7.464 7.444 0.020 RESID 55 (K): N 120.357 120.357 124.842 -4.485 RESID 55 (K): H 9.156 9.156 8.701 0.455 RESID 56 (E): N 128.689 128.689 124.413 4.276 RESID 56 (E): H 8.677 8.677 8.610 0.067 RESID 57 (I): N 127.140 127.140 123.297 3.843 RESID 57 (I): H 8.440 8.440 7.463 0.977 N HA C CA CB H RESID 4 (Y): 4.261 ----- ----- ----- ----- 0.775 RESID 5 (I): -1.716 ----- ----- ----- ----- 0.367 RESID 6 (V): -4.253 ----- ----- ----- ----- 0.087 RESID 7 (E): 0.999 ----- ----- ----- ----- 0.401 RESID 8 (Y): -5.508 ----- ----- ----- ----- -0.114 RESID 9 (D): -2.165 ----- ----- ----- ----- -0.596 RESID 10 (Y): -7.811 ----- ----- ----- ----- -0.659 RESID 11 (D): 1.565 ----- ----- ----- ----- -0.245 RESID 12 (A): -2.877 ----- ----- ----- ----- -0.512 RESID 13 (V): -3.989 ----- ----- ----- ----- 0.031 RESID 14 (H): -1.522 ----- ----- ----- ----- -0.647 RESID 15 (D): 0.307 ----- ----- ----- ----- -0.011 RESID 16 (D): 0.540 ----- ----- ----- ----- -0.342 RESID 17 (E): 0.471 ----- ----- ----- ----- 0.192 RESID 18 (L): -4.265 ----- ----- ----- ----- 0.003 RESID 19 (T): -0.549 ----- ----- ----- ----- -0.882 RESID 20 (I): -2.963 ----- ----- ----- ----- 1.212 RESID 21 (R): 0.358 ----- ----- ----- ----- 0.121 RESID 22 (V): -3.785 ----- ----- ----- ----- -0.291 RESID 23 (G): -0.578 ----- ----- ----- ----- 0.060 RESID 24 (E): -3.019 ----- ----- ----- ----- -0.095 RESID 25 (I): -1.166 ----- ----- ----- ----- -0.227 RESID 26 (I): 1.999 ----- ----- ----- ----- 1.063 RESID 27 (R): -5.237 ----- ----- ----- ----- -0.187 RESID 28 (N): 0.520 ----- ----- ----- ----- -0.267 RESID 29 (V): 0.623 ----- ----- ----- ----- 0.462 RESID 30 (K): -1.477 ----- ----- ----- ----- 0.309 RESID 31 (K): -3.039 ----- ----- ----- ----- -0.164 RESID 32 (L): -2.322 ----- ----- ----- ----- -0.482 RESID 33 (Q): 0.420 ----- ----- ----- ----- 0.021 RESID 34 (E): 0.640 ----- ----- ----- ----- -0.510 RESID 35 (E): 1.015 ----- ----- ----- ----- -0.632 RESID 36 (G): -1.337 ----- ----- ----- ----- -0.184 RESID 37 (W): -0.954 ----- ----- ----- ----- -0.069 RESID 38 (L): 0.459 ----- ----- ----- ----- -0.093 RESID 39 (E): -2.864 ----- ----- ----- ----- -0.254 RESID 40 (G): -0.516 ----- ----- ----- ----- 0.539 RESID 41 (E): -1.640 ----- ----- ----- ----- 0.454 RESID 42 (L): -0.202 ----- ----- ----- ----- 0.066 RESID 43 (N): 1.514 ----- ----- ----- ----- 0.324 RESID 44 (G): 0.114 ----- ----- ----- ----- 0.459 RESID 45 (R): -0.212 ----- ----- ----- ----- -0.048 RESID 46 (R): -4.953 ----- ----- ----- ----- -0.114 RESID 47 (G): -2.040 ----- ----- ----- ----- -0.110 RESID 48 (M): -2.686 ----- ----- ----- ----- 0.133 RESID 49 (F): -0.165 ----- ----- ----- ----- 0.426 RESID 51 (D): -3.716 ----- ----- ----- ----- 0.073 RESID 52 (N): -6.106 ----- ----- ----- ----- -0.016 RESID 53 (F): 4.726 ----- ----- ----- ----- -0.094 RESID 54 (V): -5.569 ----- ----- ----- ----- 0.020 RESID 55 (K): -4.485 ----- ----- ----- ----- 0.455 RESID 56 (E): 4.276 ----- ----- ----- ----- 0.067 RESID 57 (I): 3.843 ----- ----- ----- ----- 0.977 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 54 Average Difference: 1.151 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 54 Average Difference: -0.042 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): N 128.606 128.606 120.858 7.748 RESID 3 (D): H 9.215 9.215 7.881 1.334 RESID 4 (Y): N 120.150 120.150 119.493 0.657 RESID 4 (Y): H 9.324 9.324 8.726 0.598 RESID 5 (I): N 119.250 119.250 121.441 -2.191 RESID 5 (I): H 9.418 9.418 9.009 0.409 RESID 6 (V): N 126.150 126.150 130.036 -3.886 RESID 6 (V): H 8.531 8.531 8.542 -0.011 RESID 7 (E): N 129.289 129.289 128.366 0.923 RESID 7 (E): H 9.240 9.240 8.597 0.643 RESID 8 (Y): N 117.500 117.500 122.217 -4.717 RESID 8 (Y): H 7.725 7.725 7.820 -0.095 RESID 9 (D): N 118.964 118.964 120.591 -1.627 RESID 9 (D): H 8.026 8.026 8.687 -0.661 RESID 10 (Y): N 118.310 118.310 125.172 -6.862 RESID 10 (Y): H 8.134 8.134 8.922 -0.788 RESID 11 (D): N 128.419 128.419 124.285 4.134 RESID 11 (D): H 7.807 7.807 7.935 -0.128 RESID 12 (A): N 123.084 123.084 125.818 -2.734 RESID 12 (A): H 7.785 7.785 7.898 -0.113 RESID 13 (V): N 118.591 118.591 116.826 1.765 RESID 13 (V): H 8.517 8.517 8.087 0.430 RESID 14 (H): N 115.145 115.145 118.532 -3.387 RESID 14 (H): H 7.049 7.049 7.470 -0.421 RESID 15 (D): N 120.695 120.695 120.253 0.442 RESID 15 (D): H 8.823 8.823 7.529 1.294 RESID 16 (D): N 115.886 115.886 118.226 -2.340 RESID 16 (D): H 8.444 8.444 8.105 0.339 RESID 17 (E): N 119.643 119.643 118.491 1.152 RESID 17 (E): H 7.762 7.762 7.537 0.225 RESID 18 (L): N 120.686 120.686 126.363 -5.677 RESID 18 (L): H 8.924 8.924 9.223 -0.299 RESID 19 (T): N 117.228 117.228 121.621 -4.393 RESID 19 (T): H 7.462 7.462 8.460 -0.998 RESID 20 (I): N 121.475 121.475 123.818 -2.343 RESID 20 (I): H 9.269 9.269 8.191 1.078 RESID 21 (R): N 124.941 124.941 124.746 0.195 RESID 21 (R): H 8.809 8.809 8.821 -0.012 RESID 22 (V): N 118.300 118.300 119.456 -1.156 RESID 22 (V): H 7.994 7.994 8.280 -0.286 RESID 23 (G): N 114.572 114.572 115.930 -1.358 RESID 23 (G): H 8.690 8.690 8.543 0.147 RESID 24 (E): N 120.005 120.005 123.469 -3.464 RESID 24 (E): H 8.076 8.076 8.211 -0.135 RESID 25 (I): N 119.376 119.376 121.450 -2.074 RESID 25 (I): H 7.972 7.972 8.198 -0.226 RESID 26 (I): N 128.357 128.357 125.534 2.823 RESID 26 (I): H 9.321 9.321 8.176 1.145 RESID 27 (R): N 123.620 123.620 128.698 -5.078 RESID 27 (R): H 8.655 8.655 8.789 -0.134 RESID 28 (N): N 117.452 117.452 118.756 -1.304 RESID 28 (N): H 8.608 8.608 8.884 -0.276 RESID 29 (V): N 120.580 120.580 119.581 0.999 RESID 29 (V): H 8.661 8.661 8.437 0.224 RESID 30 (K): N 127.372 127.372 128.825 -1.453 RESID 30 (K): H 9.384 9.384 9.118 0.266 RESID 31 (K): N 121.810 121.810 125.177 -3.367 RESID 31 (K): H 8.493 8.493 8.650 -0.157 RESID 32 (L): N 123.341 123.341 124.892 -1.551 RESID 32 (L): H 7.653 7.653 7.884 -0.231 RESID 33 (Q): N 118.368 118.368 117.738 0.630 RESID 33 (Q): H 8.435 8.435 8.425 0.010 RESID 34 (E): N 119.345 119.345 120.953 -1.608 RESID 34 (E): H 7.336 7.336 8.068 -0.732 RESID 35 (E): N 126.251 126.251 126.005 0.246 RESID 35 (E): H 8.352 8.352 8.925 -0.573 RESID 36 (G): N 111.344 111.344 114.581 -3.237 RESID 36 (G): H 8.510 8.510 8.919 -0.409 RESID 37 (W): N 119.200 119.200 122.163 -2.963 RESID 37 (W): H 7.727 7.727 7.783 -0.056 RESID 38 (L): N 123.025 123.025 125.086 -2.061 RESID 38 (L): H 8.402 8.402 8.779 -0.377 RESID 39 (E): N 117.576 117.576 118.969 -1.393 RESID 39 (E): H 8.457 8.457 8.512 -0.055 RESID 40 (G): N 110.793 110.793 108.446 2.347 RESID 40 (G): H 8.765 8.765 8.167 0.598 RESID 41 (E): N 118.958 118.958 121.071 -2.113 RESID 41 (E): H 9.039 9.039 8.557 0.482 RESID 42 (L): N 127.681 127.681 128.116 -0.435 RESID 42 (L): H 9.032 9.032 8.829 0.203 RESID 43 (N): N 126.687 126.687 124.080 2.607 RESID 43 (N): H 9.582 9.582 9.325 0.257 RESID 44 (G): N 104.039 104.039 102.282 1.757 RESID 44 (G): H 8.984 8.984 8.531 0.453 RESID 45 (R): N 120.104 120.104 122.580 -2.476 RESID 45 (R): H 7.714 7.714 7.685 0.029 RESID 46 (R): N 121.840 121.840 124.989 -3.149 RESID 46 (R): H 8.565 8.565 8.822 -0.257 RESID 47 (G): N 109.692 109.692 110.022 -0.330 RESID 47 (G): H 8.662 8.662 8.785 -0.123 RESID 48 (M): N 117.200 117.200 119.473 -2.273 RESID 48 (M): H 8.861 8.861 8.605 0.256 RESID 49 (F): N 116.718 116.718 116.646 0.072 RESID 49 (F): H 8.829 8.829 8.632 0.197 RESID 51 (D): N 120.485 120.485 124.523 -4.038 RESID 51 (D): H 8.176 8.176 8.394 -0.218 RESID 52 (N): N 110.040 110.040 117.520 -7.480 RESID 52 (N): H 8.721 8.721 8.736 -0.015 RESID 53 (F): N 117.961 117.961 115.320 2.641 RESID 53 (F): H 7.536 7.536 7.696 -0.160 RESID 54 (V): N 109.981 109.981 115.349 -5.368 RESID 54 (V): H 7.464 7.464 7.583 -0.119 RESID 55 (K): N 120.357 120.357 125.055 -4.698 RESID 55 (K): H 9.156 9.156 8.668 0.488 RESID 56 (E): N 128.689 128.689 124.483 4.206 RESID 56 (E): H 8.677 8.677 8.637 0.040 RESID 57 (I): N 127.140 127.140 124.954 2.186 RESID 57 (I): H 8.440 8.440 7.679 0.761 N HA C CA CB H RESID 4 (Y): 0.657 ----- ----- ----- ----- 0.598 RESID 5 (I): -2.191 ----- ----- ----- ----- 0.409 RESID 6 (V): -3.886 ----- ----- ----- ----- -0.011 RESID 7 (E): 0.923 ----- ----- ----- ----- 0.643 RESID 8 (Y): -4.717 ----- ----- ----- ----- -0.095 RESID 9 (D): -1.627 ----- ----- ----- ----- -0.661 RESID 10 (Y): -6.862 ----- ----- ----- ----- -0.788 RESID 11 (D): 4.134 ----- ----- ----- ----- -0.128 RESID 12 (A): -2.734 ----- ----- ----- ----- -0.113 RESID 13 (V): 1.765 ----- ----- ----- ----- 0.430 RESID 14 (H): -3.387 ----- ----- ----- ----- -0.421 RESID 15 (D): 0.442 ----- ----- ----- ----- 1.294 RESID 16 (D): -2.340 ----- ----- ----- ----- 0.339 RESID 17 (E): 1.152 ----- ----- ----- ----- 0.225 RESID 18 (L): -5.677 ----- ----- ----- ----- -0.299 RESID 19 (T): -4.393 ----- ----- ----- ----- -0.998 RESID 20 (I): -2.343 ----- ----- ----- ----- 1.078 RESID 21 (R): 0.195 ----- ----- ----- ----- -0.012 RESID 22 (V): -1.156 ----- ----- ----- ----- -0.286 RESID 23 (G): -1.358 ----- ----- ----- ----- 0.147 RESID 24 (E): -3.464 ----- ----- ----- ----- -0.135 RESID 25 (I): -2.074 ----- ----- ----- ----- -0.226 RESID 26 (I): 2.823 ----- ----- ----- ----- 1.145 RESID 27 (R): -5.078 ----- ----- ----- ----- -0.134 RESID 28 (N): -1.304 ----- ----- ----- ----- -0.276 RESID 29 (V): 0.999 ----- ----- ----- ----- 0.224 RESID 30 (K): -1.453 ----- ----- ----- ----- 0.266 RESID 31 (K): -3.367 ----- ----- ----- ----- -0.157 RESID 32 (L): -1.551 ----- ----- ----- ----- -0.231 RESID 33 (Q): 0.630 ----- ----- ----- ----- 0.010 RESID 34 (E): -1.608 ----- ----- ----- ----- -0.732 RESID 35 (E): 0.246 ----- ----- ----- ----- -0.573 RESID 36 (G): -3.237 ----- ----- ----- ----- -0.409 RESID 37 (W): -2.963 ----- ----- ----- ----- -0.056 RESID 38 (L): -2.061 ----- ----- ----- ----- -0.377 RESID 39 (E): -1.393 ----- ----- ----- ----- -0.055 RESID 40 (G): 2.347 ----- ----- ----- ----- 0.598 RESID 41 (E): -2.113 ----- ----- ----- ----- 0.482 RESID 42 (L): -0.435 ----- ----- ----- ----- 0.203 RESID 43 (N): 2.607 ----- ----- ----- ----- 0.257 RESID 44 (G): 1.757 ----- ----- ----- ----- 0.453 RESID 45 (R): -2.476 ----- ----- ----- ----- 0.029 RESID 46 (R): -3.149 ----- ----- ----- ----- -0.257 RESID 47 (G): -0.330 ----- ----- ----- ----- -0.123 RESID 48 (M): -2.273 ----- ----- ----- ----- 0.256 RESID 49 (F): 0.072 ----- ----- ----- ----- 0.197 RESID 51 (D): -4.038 ----- ----- ----- ----- -0.218 RESID 52 (N): -7.480 ----- ----- ----- ----- -0.015 RESID 53 (F): 2.641 ----- ----- ----- ----- -0.160 RESID 54 (V): -5.368 ----- ----- ----- ----- -0.119 RESID 55 (K): -4.698 ----- ----- ----- ----- 0.488 RESID 56 (E): 4.206 ----- ----- ----- ----- 0.040 RESID 57 (I): 2.186 ----- ----- ----- ----- 0.761 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 54 Average Difference: 1.242 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 54 Average Difference: -0.071 +/- 0.494 ppm