For BMRB entry 19483: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.544 -0.125 RESID 10 (S): C 174.109 174.109 173.975 0.134 RESID 10 (S): CA 61.047 61.047 57.844 3.203 RESID 10 (S): CB 66.907 66.907 62.981 3.926 RESID 11 (K): N 124.545 124.545 124.243 0.302 RESID 11 (K): HA 4.534 4.534 4.663 -0.129 RESID 11 (K): CA 57.191 57.191 53.673 3.518 RESID 11 (K): CB 35.262 35.262 32.928 2.334 RESID 11 (K): H 8.431 8.431 7.604 0.827 RESID 12 (P): HA 4.327 4.327 4.469 -0.142 RESID 12 (P): C 176.676 176.676 175.960 0.716 RESID 12 (P): CA 65.816 65.816 62.370 3.446 RESID 12 (P): CB 34.987 34.987 32.817 2.170 RESID 13 (K): N 122.272 122.272 120.094 2.178 RESID 13 (K): HA 4.220 4.220 4.669 -0.449 RESID 13 (K): C 176.673 176.673 176.035 0.638 RESID 13 (K): CA 59.246 59.246 53.321 5.925 RESID 13 (K): CB 35.828 35.828 36.611 -0.783 RESID 13 (K): H 8.465 8.465 8.483 -0.018 RESID 14 (T): N 117.331 117.331 113.436 3.895 RESID 14 (T): HA 4.219 4.219 4.144 0.075 RESID 14 (T): C 173.874 173.874 174.439 -0.565 RESID 14 (T): CA 64.768 64.768 61.794 2.974 RESID 14 (T): CB 72.651 72.651 67.166 5.485 RESID 14 (T): H 8.140 8.140 8.216 -0.076 RESID 15 (I): N 124.956 124.956 126.054 -1.098 RESID 15 (I): HA 4.066 4.066 4.298 -0.232 RESID 15 (I): C 175.420 175.420 175.334 0.086 RESID 15 (I): CA 63.826 63.826 60.495 3.331 RESID 15 (I): CB 41.706 41.706 38.680 3.026 RESID 15 (I): H 8.289 8.289 7.694 0.595 RESID 16 (V): N 127.336 127.336 128.212 -0.876 RESID 16 (V): HA 4.025 4.025 4.188 -0.163 RESID 16 (V): C 175.400 175.400 175.447 -0.047 RESID 16 (V): CA 64.847 64.847 61.504 3.343 RESID 16 (V): CB 35.502 35.502 32.146 3.356 RESID 16 (V): H 8.197 8.197 8.409 -0.212 RESID 17 (L): N 127.613 127.613 130.740 -3.127 RESID 17 (L): HA 4.462 4.462 4.448 0.014 RESID 17 (L): CA 55.132 55.132 53.516 1.616 RESID 17 (L): CB 44.755 44.755 41.300 3.455 RESID 17 (L): H 8.435 8.435 8.351 0.084 RESID 19 (P): HA 4.312 4.312 4.601 -0.289 RESID 19 (P): C 176.775 176.775 176.281 0.494 RESID 19 (P): CA 66.692 66.692 64.031 2.661 RESID 19 (P): CB 34.884 34.884 32.404 2.479 RESID 20 (N): N 111.502 111.502 114.808 -3.306 RESID 20 (N): HA 3.913 3.913 4.833 -0.920 RESID 20 (N): C 172.150 172.150 174.750 -2.600 RESID 20 (N): CA 57.945 57.945 52.565 5.380 RESID 20 (N): CB 39.728 39.728 39.949 -0.221 RESID 20 (N): H 8.502 8.502 8.035 0.467 RESID 21 (W): N 117.470 117.470 119.146 -1.676 RESID 21 (W): HA 5.004 5.004 4.550 0.454 RESID 21 (W): C 175.647 175.647 174.131 1.516 RESID 21 (W): CA 59.883 59.883 59.679 0.204 RESID 21 (W): CB 34.574 34.574 28.796 5.778 RESID 21 (W): H 7.338 7.338 8.731 -1.393 RESID 22 (K): N 121.420 121.420 115.024 6.396 RESID 22 (K): HA 4.513 4.513 4.920 -0.407 RESID 22 (K): C 174.573 174.573 174.405 0.168 RESID 22 (K): CA 57.129 57.129 54.924 2.205 RESID 22 (K): CB 39.881 39.881 34.973 4.908 RESID 22 (K): H 9.028 9.028 7.443 1.585 RESID 23 (T): N 109.599 109.599 110.777 -1.178 RESID 23 (T): HA 4.955 4.955 5.365 -0.410 RESID 23 (T): C 173.380 173.380 173.229 0.151 RESID 23 (T): CA 62.454 62.454 60.655 1.799 RESID 23 (T): CB 74.110 74.110 71.472 2.638 RESID 23 (T): H 7.792 7.792 8.464 -0.672 RESID 24 (A): N 125.966 125.966 127.059 -1.093 RESID 24 (A): HA 4.228 4.228 5.117 -0.889 RESID 24 (A): C 173.529 173.529 175.105 -1.576 RESID 24 (A): CA 53.587 53.587 51.127 2.460 RESID 24 (A): CB 24.835 24.835 22.529 2.306 RESID 24 (A): H 8.193 8.193 8.681 -0.488 RESID 25 (R): N 115.327 115.327 119.411 -4.084 RESID 25 (R): HA 5.163 5.163 5.227 -0.064 RESID 25 (R): CA 56.797 56.797 54.863 1.934 RESID 25 (R): CB 36.306 36.306 31.682 4.624 RESID 25 (R): H 7.783 7.783 8.775 -0.992 RESID 26 (D): N 126.907 126.907 124.435 2.472 RESID 26 (D): H 9.220 9.220 8.432 0.788 RESID 27 (P): C 177.700 177.700 176.892 0.808 RESID 27 (P): CA 68.305 68.305 65.229 3.076 RESID 27 (P): CB 34.808 34.808 31.375 3.433 RESID 28 (E): N 115.072 115.072 116.753 -1.681 RESID 28 (E): HA 4.355 4.355 4.259 0.096 RESID 28 (E): C 176.678 176.678 177.467 -0.789 RESID 28 (E): CA 58.546 58.546 56.028 2.518 RESID 28 (E): CB 32.793 32.793 29.023 3.770 RESID 28 (E): H 7.982 7.982 8.098 -0.116 RESID 29 (G): N 109.421 109.421 108.782 0.639 RESID 29 (G): C 174.255 174.255 173.476 0.779 RESID 29 (G): CA 48.155 48.155 45.000 3.155 RESID 29 (G): H 8.475 8.475 8.438 0.037 RESID 30 (K): N 124.700 124.700 120.382 4.318 RESID 30 (K): HA 4.285 4.285 4.461 -0.176 RESID 30 (K): C 176.457 176.457 175.371 1.086 RESID 30 (K): CA 59.603 59.603 54.480 5.123 RESID 30 (K): CB 35.501 35.501 33.935 1.565 RESID 30 (K): H 8.630 8.630 7.510 1.120 RESID 31 (I): N 125.775 125.775 125.577 0.198 RESID 31 (I): HA 4.550 4.550 4.513 0.037 RESID 31 (I): C 174.967 174.967 175.446 -0.479 RESID 31 (I): CA 63.776 63.776 60.058 3.718 RESID 31 (I): CB 41.919 41.919 38.754 3.165 RESID 31 (I): H 8.377 8.377 8.412 -0.035 RESID 32 (Y): N 121.965 121.965 124.986 -3.021 RESID 32 (Y): HA 4.720 4.720 4.097 0.623 RESID 32 (Y): C 171.148 171.148 173.544 -2.396 RESID 32 (Y): CA 58.217 58.217 56.623 1.594 RESID 32 (Y): CB 42.538 42.538 42.606 -0.069 RESID 32 (Y): H 8.529 8.529 8.790 -0.261 RESID 33 (Y): N 117.141 117.141 116.803 0.338 RESID 33 (Y): HA 5.282 5.282 5.365 -0.083 RESID 33 (Y): C 175.004 175.004 173.667 1.337 RESID 33 (Y): CA 59.386 59.386 54.928 4.458 RESID 33 (Y): CB 44.418 44.418 40.729 3.689 RESID 33 (Y): H 8.674 8.674 8.217 0.457 RESID 34 (Y): N 119.729 119.729 117.711 2.018 RESID 34 (Y): HA 5.921 5.921 5.475 0.446 RESID 34 (Y): C 171.430 171.430 175.626 -4.196 RESID 34 (Y): CA 58.449 58.449 56.519 1.931 RESID 34 (Y): CB 45.584 45.584 43.261 2.323 RESID 34 (Y): H 9.237 9.237 8.736 0.501 RESID 35 (H): N 125.241 125.241 121.771 3.470 RESID 35 (H): HA 3.863 3.863 4.940 -1.077 RESID 35 (H): C 178.528 178.528 175.330 3.198 RESID 35 (H): CA 57.708 57.708 54.641 3.067 RESID 35 (H): CB 34.788 34.788 32.471 2.317 RESID 35 (H): H 7.800 7.800 8.845 -1.045 RESID 36 (V): N 121.804 121.804 124.848 -3.044 RESID 36 (V): HA 3.690 3.690 3.813 -0.123 RESID 36 (V): C 176.525 176.525 177.056 -0.531 RESID 36 (V): CA 67.349 67.349 66.419 0.930 RESID 36 (V): CB 34.703 34.703 31.920 2.783 RESID 36 (V): H 8.323 8.323 9.254 -0.931 RESID 37 (I): N 120.602 120.602 113.666 6.936 RESID 37 (I): HA 4.142 4.142 3.996 0.146 RESID 37 (I): C 178.200 178.200 176.910 1.290 RESID 37 (I): CA 65.413 65.413 64.067 1.347 RESID 37 (I): CB 41.169 41.169 37.770 3.399 RESID 37 (I): H 8.812 8.812 7.883 0.929 RESID 38 (T): N 111.961 111.961 108.730 3.231 RESID 38 (T): HA 3.944 3.944 4.527 -0.583 RESID 38 (T): C 176.563 176.563 174.711 1.852 RESID 38 (T): CA 65.915 65.915 61.258 4.657 RESID 38 (T): CB 72.316 72.316 70.412 1.904 RESID 38 (T): H 8.846 8.846 7.702 1.144 RESID 39 (R): N 113.592 113.592 116.882 -3.290 RESID 39 (R): HA 3.952 3.952 3.999 -0.047 RESID 39 (R): C 175.565 175.565 175.420 0.145 RESID 39 (R): CA 59.765 59.765 57.304 2.461 RESID 39 (R): CB 29.195 29.195 26.805 2.390 RESID 39 (R): H 7.983 7.983 7.863 0.120 RESID 40 (Q): N 120.454 120.454 116.920 3.534 RESID 40 (Q): HA 4.197 4.197 4.472 -0.275 RESID 40 (Q): C 174.508 174.508 175.294 -0.786 RESID 40 (Q): CA 59.608 59.608 56.150 3.458 RESID 40 (Q): CB 32.329 32.329 29.558 2.771 RESID 40 (Q): H 7.724 7.724 7.842 -0.118 RESID 41 (T): N 113.435 113.435 115.744 -2.309 RESID 41 (T): HA 5.764 5.764 5.002 0.762 RESID 41 (T): C 174.484 174.484 174.648 -0.164 RESID 41 (T): CA 62.769 62.769 60.268 2.501 RESID 41 (T): CB 75.116 75.116 70.389 4.726 RESID 41 (T): H 8.265 8.265 8.374 -0.109 RESID 42 (Q): N 116.543 116.543 120.832 -4.289 RESID 42 (Q): HA 4.756 4.756 4.648 0.108 RESID 42 (Q): C 174.546 174.546 175.217 -0.671 RESID 42 (Q): CA 57.974 57.974 54.953 3.021 RESID 42 (Q): CB 35.238 35.238 31.177 4.061 RESID 42 (Q): H 9.228 9.228 8.552 0.676 RESID 43 (W): N 119.648 119.648 120.845 -1.197 RESID 43 (W): HA 4.946 4.946 4.766 0.180 RESID 43 (W): C 175.971 175.971 175.488 0.483 RESID 43 (W): CA 61.706 61.706 56.999 4.707 RESID 43 (W): CB 33.726 33.726 30.674 3.052 RESID 43 (W): H 8.726 8.726 8.574 0.152 RESID 44 (D): N 117.344 117.344 120.113 -2.769 RESID 44 (D): HA 5.069 5.069 4.561 0.508 RESID 44 (D): CA 54.394 54.394 54.025 0.369 RESID 44 (D): CB 43.405 43.405 41.440 1.965 RESID 44 (D): H 7.834 7.834 7.709 0.125 RESID 46 (P): HA 2.764 2.764 4.776 -2.012 RESID 46 (P): C 175.310 175.310 176.105 -0.795 RESID 46 (P): CA 63.603 63.603 64.015 -0.412 RESID 46 (P): CB 33.170 33.170 32.097 1.073 RESID 47 (T): N 112.624 112.624 115.115 -2.491 RESID 47 (T): HA 4.196 4.196 4.665 -0.469 RESID 47 (T): C 174.020 174.020 173.982 0.038 RESID 47 (T): CA 63.695 63.695 60.729 2.966 RESID 47 (T): CB 73.038 73.038 70.431 2.607 RESID 47 (T): H 7.706 7.706 8.475 -0.769 RESID 48 (W): N 123.454 123.454 127.075 -3.621 RESID 48 (W): HA 4.414 4.414 4.560 -0.146 RESID 48 (W): C 175.670 175.670 174.774 0.896 RESID 48 (W): CA 60.331 60.331 59.174 1.157 RESID 48 (W): CB 32.420 32.420 30.198 2.222 RESID 48 (W): H 8.398 8.398 8.880 -0.482 RESID 49 (E): N 123.101 123.101 115.871 7.230 RESID 49 (E): HA 4.186 4.186 4.264 -0.078 RESID 49 (E): C 175.615 175.615 174.564 1.051 RESID 49 (E): CA 59.014 59.014 55.616 3.398 RESID 49 (E): CB 33.457 33.457 32.616 0.841 RESID 49 (E): H 8.250 8.250 7.756 0.494 RESID 50 (S): N 118.220 118.220 112.747 5.473 RESID 50 (S): HA 4.225 4.225 4.720 -0.495 RESID 50 (S): CB 66.182 66.182 64.045 2.137 RESID 50 (S): H 8.234 8.234 8.494 -0.260 RESID 51 (P): HA 4.311 4.311 4.574 -0.263 RESID 51 (P): C 177.390 177.390 177.686 -0.296 RESID 51 (P): CA 66.340 66.340 62.998 3.342 RESID 51 (P): CB 34.865 34.865 31.405 3.460 RESID 52 (G): N 109.096 109.096 109.103 -0.007 RESID 52 (G): C 173.834 173.834 173.147 0.687 RESID 52 (G): CA 47.930 47.930 45.477 2.453 RESID 52 (G): H 8.300 8.300 7.973 0.327 RESID 53 (D): N 120.491 120.491 120.991 -0.500 RESID 53 (D): HA 4.492 4.492 4.767 -0.275 RESID 53 (D): C 176.050 176.050 173.579 2.471 RESID 53 (D): CA 57.209 57.209 54.452 2.757 RESID 53 (D): CB 43.913 43.913 40.982 2.931 RESID 53 (D): H 8.161 8.161 7.830 0.331 RESID 54 (D): N 120.310 120.310 124.304 -3.994 RESID 54 (D): HA 4.482 4.482 4.723 -0.241 RESID 54 (D): C 175.814 175.814 175.854 -0.040 RESID 54 (D): CA 57.116 57.116 53.875 3.241 RESID 54 (D): CB 43.804 43.804 42.660 1.144 RESID 54 (D): H 8.278 8.278 7.988 0.290 RESID 55 (A): N 124.719 124.719 124.633 0.086 RESID 55 (A): HA 4.293 4.293 4.450 -0.157 RESID 55 (A): C 176.876 176.876 177.356 -0.480 RESID 55 (A): CA 55.248 55.248 52.091 3.157 RESID 55 (A): CB 22.142 22.142 17.956 4.186 RESID 55 (A): H 8.112 8.112 8.271 -0.159 N HA C CA CB H RESID 11 (K): 0.302 -0.129 ----- 3.518 2.334 0.827 RESID 12 (P): ----- -0.142 0.716 3.446 2.170 ----- RESID 13 (K): 2.178 -0.449 0.638 5.925 -0.783 -0.018 RESID 14 (T): 3.895 0.075 -0.565 2.974 5.485 -0.076 RESID 15 (I): -1.098 -0.232 0.086 3.331 3.026 0.595 RESID 16 (V): -0.876 -0.163 -0.047 3.343 3.356 -0.212 RESID 17 (L): -3.127 0.014 ----- 1.616 3.455 0.084 RESID 19 (P): ----- -0.289 0.494 2.661 2.479 ----- RESID 20 (N): -3.306 -0.920 -2.600 5.380 -0.221 0.467 RESID 21 (W): -1.676 0.454 1.516 0.204 5.778 -1.393 RESID 22 (K): 6.396 -0.407 0.168 2.205 4.908 1.585 RESID 23 (T): -1.178 -0.410 0.151 1.799 2.638 -0.672 RESID 24 (A): -1.093 -0.889 -1.576 2.460 2.306 -0.488 RESID 25 (R): -4.084 -0.064 ----- 1.934 4.624 -0.992 RESID 26 (D): 2.472 ----- ----- ----- ----- 0.788 RESID 27 (P): ----- ----- 0.808 3.076 3.433 ----- RESID 28 (E): -1.681 0.096 -0.789 2.518 3.770 -0.116 RESID 29 (G): 0.639 ----- 0.779 3.155 ----- 0.037 RESID 30 (K): 4.318 -0.176 1.086 5.123 1.565 1.120 RESID 31 (I): 0.198 0.037 -0.479 3.718 3.165 -0.035 RESID 32 (Y): -3.021 0.623 -2.396 1.594 -0.069 -0.261 RESID 33 (Y): 0.338 -0.083 1.337 4.458 3.689 0.457 RESID 34 (Y): 2.018 0.446 -4.196 1.931 2.323 0.501 RESID 35 (H): 3.470 -1.077 3.198 3.067 2.317 -1.045 RESID 36 (V): -3.044 -0.123 -0.531 0.930 2.783 -0.931 RESID 37 (I): 6.936 0.146 1.290 1.347 3.399 0.929 RESID 38 (T): 3.231 -0.583 1.852 4.657 1.904 1.144 RESID 39 (R): -3.290 -0.047 0.145 2.461 2.390 0.120 RESID 40 (Q): 3.534 -0.275 -0.786 3.458 2.771 -0.118 RESID 41 (T): -2.309 0.762 -0.164 2.501 4.726 -0.109 RESID 42 (Q): -4.289 0.108 -0.671 3.021 4.061 0.676 RESID 43 (W): -1.197 0.180 0.483 4.707 3.052 0.152 RESID 44 (D): -2.769 0.508 ----- 0.369 1.965 0.125 RESID 46 (P): ----- -2.012 -0.795 -0.412 1.073 ----- RESID 47 (T): -2.491 -0.469 0.038 2.966 2.607 -0.769 RESID 48 (W): -3.621 -0.146 0.896 1.157 2.222 -0.482 RESID 49 (E): 7.230 -0.078 1.051 3.398 0.841 0.494 RESID 50 (S): 5.473 -0.495 ----- ----- 2.137 -0.260 RESID 51 (P): ----- -0.263 -0.296 3.342 3.460 ----- RESID 52 (G): -0.007 ----- 0.687 2.453 ----- 0.327 RESID 53 (D): -0.500 -0.275 2.471 2.757 2.931 0.331 RESID 54 (D): -3.994 -0.241 -0.040 3.241 1.144 0.290 RESID 55 (A): 0.086 -0.157 -0.480 3.157 4.186 -0.159 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 38 Average Difference: -0.107 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 43 Average Difference: 0.144 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.337 ppm Count: 38 Average Difference: -0.095 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 3.108 ppm Count: 42 Average Difference: -2.813 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 3.103 ppm Count: 41 Average Difference: -2.764 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 38 Average Difference: -0.077 +/- 0.653 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.548 -0.129 RESID 10 (S): C 174.109 174.109 174.049 0.060 RESID 10 (S): CA 61.047 61.047 57.611 3.436 RESID 10 (S): CB 66.907 66.907 63.904 3.003 RESID 11 (K): N 124.545 124.545 125.172 -0.627 RESID 11 (K): HA 4.534 4.534 4.440 0.094 RESID 11 (K): CA 57.191 57.191 54.492 2.699 RESID 11 (K): CB 35.262 35.262 32.961 2.301 RESID 11 (K): H 8.431 8.431 8.464 -0.033 RESID 12 (P): HA 4.327 4.327 4.468 -0.141 RESID 12 (P): C 176.676 176.676 175.158 1.518 RESID 12 (P): CA 65.816 65.816 62.718 3.098 RESID 12 (P): CB 34.987 34.987 32.980 2.007 RESID 13 (K): N 122.272 122.272 119.891 2.381 RESID 13 (K): HA 4.220 4.220 4.547 -0.327 RESID 13 (K): C 176.673 176.673 175.718 0.955 RESID 13 (K): CA 59.246 59.246 54.565 4.681 RESID 13 (K): CB 35.828 35.828 35.225 0.603 RESID 13 (K): H 8.465 8.465 7.894 0.571 RESID 14 (T): N 117.331 117.331 114.270 3.061 RESID 14 (T): HA 4.219 4.219 4.034 0.185 RESID 14 (T): C 173.874 173.874 174.109 -0.235 RESID 14 (T): CA 64.768 64.768 61.789 2.979 RESID 14 (T): CB 72.651 72.651 66.992 5.659 RESID 14 (T): H 8.140 8.140 8.301 -0.161 RESID 15 (I): N 124.956 124.956 124.968 -0.012 RESID 15 (I): HA 4.066 4.066 4.177 -0.111 RESID 15 (I): C 175.420 175.420 175.708 -0.288 RESID 15 (I): CA 63.826 63.826 60.758 3.068 RESID 15 (I): CB 41.706 41.706 38.598 3.108 RESID 15 (I): H 8.289 8.289 7.720 0.569 RESID 16 (V): N 127.336 127.336 128.419 -1.083 RESID 16 (V): HA 4.025 4.025 4.192 -0.167 RESID 16 (V): C 175.400 175.400 176.009 -0.609 RESID 16 (V): CA 64.847 64.847 61.869 2.978 RESID 16 (V): CB 35.502 35.502 32.082 3.420 RESID 16 (V): H 8.197 8.197 8.366 -0.169 RESID 17 (L): N 127.613 127.613 130.402 -2.789 RESID 17 (L): HA 4.462 4.462 4.677 -0.215 RESID 17 (L): CA 55.132 55.132 52.511 2.621 RESID 17 (L): CB 44.755 44.755 41.880 2.875 RESID 17 (L): H 8.435 8.435 8.326 0.109 RESID 19 (P): HA 4.312 4.312 4.225 0.087 RESID 19 (P): C 176.775 176.775 175.695 1.080 RESID 19 (P): CA 66.692 66.692 63.586 3.106 RESID 19 (P): CB 34.884 34.884 31.490 3.394 RESID 20 (N): N 111.502 111.502 115.889 -4.387 RESID 20 (N): HA 3.913 3.913 4.889 -0.976 RESID 20 (N): C 172.150 172.150 174.437 -2.287 RESID 20 (N): CA 57.945 57.945 53.487 4.458 RESID 20 (N): CB 39.728 39.728 40.947 -1.219 RESID 20 (N): H 8.502 8.502 7.904 0.598 RESID 21 (W): N 117.470 117.470 116.797 0.673 RESID 21 (W): HA 5.004 5.004 4.087 0.917 RESID 21 (W): C 175.647 175.647 174.912 0.735 RESID 21 (W): CA 59.883 59.883 59.770 0.113 RESID 21 (W): CB 34.574 34.574 28.985 5.589 RESID 21 (W): H 7.338 7.338 8.792 -1.454 RESID 22 (K): N 121.420 121.420 115.483 5.937 RESID 22 (K): HA 4.513 4.513 4.915 -0.402 RESID 22 (K): C 174.573 174.573 175.070 -0.497 RESID 22 (K): CA 57.129 57.129 55.096 2.033 RESID 22 (K): CB 39.881 39.881 34.419 5.462 RESID 22 (K): H 9.028 9.028 7.415 1.613 RESID 23 (T): N 109.599 109.599 111.099 -1.500 RESID 23 (T): HA 4.955 4.955 5.609 -0.654 RESID 23 (T): C 173.380 173.380 173.775 -0.395 RESID 23 (T): CA 62.454 62.454 60.431 2.023 RESID 23 (T): CB 74.110 74.110 71.165 2.946 RESID 23 (T): H 7.792 7.792 8.526 -0.734 RESID 24 (A): N 125.966 125.966 128.179 -2.213 RESID 24 (A): HA 4.228 4.228 5.258 -1.030 RESID 24 (A): C 173.529 173.529 175.357 -1.828 RESID 24 (A): CA 53.587 53.587 50.775 2.812 RESID 24 (A): CB 24.835 24.835 22.722 2.113 RESID 24 (A): H 8.193 8.193 9.110 -0.917 RESID 25 (R): N 115.327 115.327 119.429 -4.102 RESID 25 (R): HA 5.163 5.163 5.141 0.022 RESID 25 (R): CA 56.797 56.797 54.600 2.197 RESID 25 (R): CB 36.306 36.306 31.656 4.650 RESID 25 (R): H 7.783 7.783 8.585 -0.802 RESID 26 (D): N 126.907 126.907 123.743 3.164 RESID 26 (D): H 9.220 9.220 8.808 0.412 RESID 27 (P): C 177.700 177.700 177.027 0.673 RESID 27 (P): CA 68.305 68.305 64.835 3.470 RESID 27 (P): CB 34.808 34.808 31.434 3.374 RESID 28 (E): N 115.072 115.072 117.474 -2.402 RESID 28 (E): HA 4.355 4.355 4.225 0.130 RESID 28 (E): C 176.678 176.678 177.865 -1.187 RESID 28 (E): CA 58.546 58.546 56.131 2.415 RESID 28 (E): CB 32.793 32.793 29.580 3.213 RESID 28 (E): H 7.982 7.982 7.820 0.162 RESID 29 (G): N 109.421 109.421 108.156 1.265 RESID 29 (G): C 174.255 174.255 173.471 0.784 RESID 29 (G): CA 48.155 48.155 44.624 3.531 RESID 29 (G): H 8.475 8.475 8.456 0.019 RESID 30 (K): N 124.700 124.700 121.303 3.397 RESID 30 (K): HA 4.285 4.285 4.457 -0.172 RESID 30 (K): C 176.457 176.457 175.203 1.254 RESID 30 (K): CA 59.603 59.603 54.073 5.530 RESID 30 (K): CB 35.501 35.501 33.319 2.182 RESID 30 (K): H 8.630 8.630 7.416 1.214 RESID 31 (I): N 125.775 125.775 126.669 -0.894 RESID 31 (I): HA 4.550 4.550 4.663 -0.113 RESID 31 (I): C 174.967 174.967 174.595 0.372 RESID 31 (I): CA 63.776 63.776 60.194 3.583 RESID 31 (I): CB 41.919 41.919 39.593 2.326 RESID 31 (I): H 8.377 8.377 8.502 -0.125 RESID 32 (Y): N 121.965 121.965 124.849 -2.884 RESID 32 (Y): HA 4.720 4.720 4.655 0.065 RESID 32 (Y): C 171.148 171.148 173.493 -2.345 RESID 32 (Y): CA 58.217 58.217 57.151 1.065 RESID 32 (Y): CB 42.538 42.538 42.855 -0.317 RESID 32 (Y): H 8.529 8.529 9.215 -0.686 RESID 33 (Y): N 117.141 117.141 121.878 -4.737 RESID 33 (Y): HA 5.282 5.282 5.499 -0.217 RESID 33 (Y): C 175.004 175.004 173.069 1.935 RESID 33 (Y): CA 59.386 59.386 55.104 4.282 RESID 33 (Y): CB 44.418 44.418 42.247 2.171 RESID 33 (Y): H 8.674 8.674 8.897 -0.223 RESID 34 (Y): N 119.729 119.729 123.909 -4.180 RESID 34 (Y): HA 5.921 5.921 5.297 0.624 RESID 34 (Y): C 171.430 171.430 174.469 -3.039 RESID 34 (Y): CA 58.449 58.449 56.151 2.298 RESID 34 (Y): CB 45.584 45.584 41.538 4.046 RESID 34 (Y): H 9.237 9.237 9.171 0.066 RESID 35 (H): N 125.241 125.241 123.034 2.207 RESID 35 (H): HA 3.863 3.863 4.808 -0.945 RESID 35 (H): C 178.528 178.528 175.347 3.181 RESID 35 (H): CA 57.708 57.708 54.632 3.076 RESID 35 (H): CB 34.788 34.788 32.601 2.187 RESID 35 (H): H 7.800 7.800 8.599 -0.799 RESID 36 (V): N 121.804 121.804 126.352 -4.548 RESID 36 (V): HA 3.690 3.690 3.633 0.057 RESID 36 (V): C 176.525 176.525 177.042 -0.517 RESID 36 (V): CA 67.349 67.349 66.266 1.083 RESID 36 (V): CB 34.703 34.703 31.584 3.119 RESID 36 (V): H 8.323 8.323 8.815 -0.492 RESID 37 (I): N 120.602 120.602 114.308 6.294 RESID 37 (I): HA 4.142 4.142 3.944 0.198 RESID 37 (I): C 178.200 178.200 177.219 0.981 RESID 37 (I): CA 65.413 65.413 64.603 0.810 RESID 37 (I): CB 41.169 41.169 37.541 3.628 RESID 37 (I): H 8.812 8.812 8.046 0.766 RESID 38 (T): N 111.961 111.961 108.808 3.153 RESID 38 (T): HA 3.944 3.944 4.426 -0.482 RESID 38 (T): C 176.563 176.563 174.191 2.372 RESID 38 (T): CA 65.915 65.915 60.867 5.048 RESID 38 (T): CB 72.316 72.316 70.335 1.981 RESID 38 (T): H 8.846 8.846 7.762 1.084 RESID 39 (R): N 113.592 113.592 117.491 -3.899 RESID 39 (R): HA 3.952 3.952 3.996 -0.044 RESID 39 (R): C 175.565 175.565 175.719 -0.154 RESID 39 (R): CA 59.765 59.765 57.050 2.715 RESID 39 (R): CB 29.195 29.195 27.038 2.157 RESID 39 (R): H 7.983 7.983 7.595 0.388 RESID 40 (Q): N 120.454 120.454 118.549 1.905 RESID 40 (Q): HA 4.197 4.197 4.404 -0.207 RESID 40 (Q): C 174.508 174.508 175.018 -0.510 RESID 40 (Q): CA 59.608 59.608 56.244 3.364 RESID 40 (Q): CB 32.329 32.329 29.809 2.520 RESID 40 (Q): H 7.724 7.724 7.439 0.285 RESID 41 (T): N 113.435 113.435 115.577 -2.142 RESID 41 (T): HA 5.764 5.764 5.102 0.662 RESID 41 (T): C 174.484 174.484 174.590 -0.106 RESID 41 (T): CA 62.769 62.769 60.374 2.395 RESID 41 (T): CB 75.116 75.116 71.675 3.441 RESID 41 (T): H 8.265 8.265 8.166 0.099 RESID 42 (Q): N 116.543 116.543 122.720 -6.177 RESID 42 (Q): HA 4.756 4.756 4.707 0.049 RESID 42 (Q): C 174.546 174.546 176.115 -1.569 RESID 42 (Q): CA 57.974 57.974 54.615 3.359 RESID 42 (Q): CB 35.238 35.238 29.977 5.261 RESID 42 (Q): H 9.228 9.228 8.046 1.182 RESID 43 (W): N 119.648 119.648 123.109 -3.461 RESID 43 (W): HA 4.946 4.946 4.737 0.209 RESID 43 (W): C 175.971 175.971 175.515 0.456 RESID 43 (W): CA 61.706 61.706 58.092 3.615 RESID 43 (W): CB 33.726 33.726 30.565 3.161 RESID 43 (W): H 8.726 8.726 8.588 0.138 RESID 44 (D): N 117.344 117.344 118.535 -1.191 RESID 44 (D): HA 5.069 5.069 4.785 0.284 RESID 44 (D): CA 54.394 54.394 51.246 3.148 RESID 44 (D): CB 43.405 43.405 42.485 0.920 RESID 44 (D): H 7.834 7.834 7.921 -0.087 RESID 46 (P): HA 2.764 2.764 4.557 -1.793 RESID 46 (P): C 175.310 175.310 176.169 -0.859 RESID 46 (P): CA 63.603 63.603 63.693 -0.090 RESID 46 (P): CB 33.170 33.170 32.643 0.527 RESID 47 (T): N 112.624 112.624 111.876 0.748 RESID 47 (T): HA 4.196 4.196 4.396 -0.200 RESID 47 (T): C 174.020 174.020 173.272 0.748 RESID 47 (T): CA 63.695 63.695 61.983 1.712 RESID 47 (T): CB 73.038 73.038 70.834 2.204 RESID 47 (T): H 7.706 7.706 7.307 0.399 RESID 48 (W): N 123.454 123.454 128.807 -5.353 RESID 48 (W): HA 4.414 4.414 4.588 -0.174 RESID 48 (W): C 175.670 175.670 175.613 0.057 RESID 48 (W): CA 60.331 60.331 59.391 0.940 RESID 48 (W): CB 32.420 32.420 29.955 2.465 RESID 48 (W): H 8.398 8.398 8.853 -0.455 RESID 49 (E): N 123.101 123.101 117.342 5.759 RESID 49 (E): HA 4.186 4.186 3.984 0.202 RESID 49 (E): C 175.615 175.615 176.132 -0.517 RESID 49 (E): CA 59.014 59.014 57.022 1.992 RESID 49 (E): CB 33.457 33.457 29.288 4.170 RESID 49 (E): H 8.250 8.250 8.066 0.184 RESID 50 (S): N 118.220 118.220 115.492 2.728 RESID 50 (S): HA 4.225 4.225 4.248 -0.023 RESID 50 (S): CB 66.182 66.182 62.155 4.027 RESID 50 (S): H 8.234 8.234 8.200 0.034 RESID 51 (P): HA 4.311 4.311 4.453 -0.142 RESID 51 (P): C 177.390 177.390 177.497 -0.107 RESID 51 (P): CA 66.340 66.340 62.850 3.490 RESID 51 (P): CB 34.865 34.865 31.258 3.607 RESID 52 (G): N 109.096 109.096 109.540 -0.444 RESID 52 (G): C 173.834 173.834 173.211 0.623 RESID 52 (G): CA 47.930 47.930 45.514 2.416 RESID 52 (G): H 8.300 8.300 7.803 0.497 RESID 53 (D): N 120.491 120.491 122.142 -1.651 RESID 53 (D): HA 4.492 4.492 4.754 -0.262 RESID 53 (D): C 176.050 176.050 173.929 2.121 RESID 53 (D): CA 57.209 57.209 54.101 3.108 RESID 53 (D): CB 43.913 43.913 41.808 2.105 RESID 53 (D): H 8.161 8.161 7.872 0.289 RESID 54 (D): N 120.310 120.310 122.848 -2.538 RESID 54 (D): HA 4.482 4.482 4.788 -0.306 RESID 54 (D): C 175.814 175.814 175.602 0.212 RESID 54 (D): CA 57.116 57.116 53.135 3.981 RESID 54 (D): CB 43.804 43.804 42.299 1.505 RESID 54 (D): H 8.278 8.278 7.942 0.336 RESID 55 (A): N 124.719 124.719 123.227 1.492 RESID 55 (A): HA 4.293 4.293 4.283 0.010 RESID 55 (A): C 176.876 176.876 177.837 -0.961 RESID 55 (A): CA 55.248 55.248 53.297 1.951 RESID 55 (A): CB 22.142 22.142 19.009 3.133 RESID 55 (A): H 8.112 8.112 8.614 -0.502 N HA C CA CB H RESID 11 (K): -0.627 0.094 ----- 2.699 2.301 -0.033 RESID 12 (P): ----- -0.141 1.518 3.098 2.007 ----- RESID 13 (K): 2.381 -0.327 0.955 4.681 0.603 0.571 RESID 14 (T): 3.061 0.185 -0.235 2.979 5.659 -0.161 RESID 15 (I): -0.012 -0.111 -0.288 3.068 3.108 0.569 RESID 16 (V): -1.083 -0.167 -0.609 2.978 3.420 -0.169 RESID 17 (L): -2.789 -0.215 ----- 2.621 2.875 0.109 RESID 19 (P): ----- 0.087 1.080 3.106 3.394 ----- RESID 20 (N): -4.387 -0.976 -2.287 4.458 -1.219 0.598 RESID 21 (W): 0.673 0.917 0.735 0.113 5.589 -1.454 RESID 22 (K): 5.937 -0.402 -0.497 2.033 5.462 1.613 RESID 23 (T): -1.500 -0.654 -0.395 2.023 2.946 -0.734 RESID 24 (A): -2.213 -1.030 -1.828 2.812 2.113 -0.917 RESID 25 (R): -4.102 0.022 ----- 2.197 4.650 -0.802 RESID 26 (D): 3.164 ----- ----- ----- ----- 0.412 RESID 27 (P): ----- ----- 0.673 3.470 3.374 ----- RESID 28 (E): -2.402 0.130 -1.187 2.415 3.213 0.162 RESID 29 (G): 1.265 ----- 0.784 3.531 ----- 0.019 RESID 30 (K): 3.397 -0.172 1.254 5.530 2.182 1.214 RESID 31 (I): -0.894 -0.113 0.372 3.583 2.326 -0.125 RESID 32 (Y): -2.884 0.065 -2.345 1.065 -0.317 -0.686 RESID 33 (Y): -4.737 -0.217 1.935 4.282 2.171 -0.223 RESID 34 (Y): -4.180 0.624 -3.039 2.298 4.046 0.066 RESID 35 (H): 2.207 -0.945 3.181 3.076 2.187 -0.799 RESID 36 (V): -4.548 0.057 -0.517 1.083 3.119 -0.492 RESID 37 (I): 6.294 0.198 0.981 0.810 3.628 0.766 RESID 38 (T): 3.153 -0.482 2.372 5.048 1.981 1.084 RESID 39 (R): -3.899 -0.044 -0.154 2.715 2.157 0.388 RESID 40 (Q): 1.905 -0.207 -0.510 3.364 2.520 0.285 RESID 41 (T): -2.142 0.662 -0.106 2.395 3.441 0.099 RESID 42 (Q): -6.177 0.049 -1.569 3.359 5.261 1.182 RESID 43 (W): -3.461 0.209 0.456 3.615 3.161 0.138 RESID 44 (D): -1.191 0.284 ----- 3.148 0.920 -0.087 RESID 46 (P): ----- -1.793 -0.859 -0.090 0.527 ----- RESID 47 (T): 0.748 -0.200 0.748 1.712 2.204 0.399 RESID 48 (W): -5.353 -0.174 0.057 0.940 2.465 -0.455 RESID 49 (E): 5.759 0.202 -0.517 1.992 4.170 0.184 RESID 50 (S): 2.728 -0.023 ----- ----- 4.027 0.034 RESID 51 (P): ----- -0.142 -0.107 3.490 3.607 ----- RESID 52 (G): -0.444 ----- 0.623 2.416 ----- 0.497 RESID 53 (D): -1.651 -0.262 2.121 3.108 2.105 0.289 RESID 54 (D): -2.538 -0.306 0.212 3.981 1.505 0.336 RESID 55 (A): 1.492 0.010 -0.961 1.951 3.133 -0.502 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 38 Average Difference: 0.501 +/- 3.301 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 43 Average Difference: 0.105 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 38 Average Difference: -0.055 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 3.025 ppm Count: 42 Average Difference: -2.776 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 3.161 ppm Count: 41 Average Difference: -2.805 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 38 Average Difference: -0.089 +/- 0.639 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.415 0.004 RESID 10 (S): C 174.109 174.109 174.461 -0.352 RESID 10 (S): CA 61.047 61.047 58.652 2.395 RESID 10 (S): CB 66.907 66.907 63.393 3.514 RESID 11 (K): N 124.545 124.545 127.362 -2.817 RESID 11 (K): HA 4.534 4.534 4.651 -0.117 RESID 11 (K): CA 57.191 57.191 54.111 3.080 RESID 11 (K): CB 35.262 35.262 32.376 2.886 RESID 11 (K): H 8.431 8.431 7.847 0.584 RESID 12 (P): HA 4.327 4.327 4.364 -0.037 RESID 12 (P): C 176.676 176.676 175.557 1.119 RESID 12 (P): CA 65.816 65.816 62.644 3.172 RESID 12 (P): CB 34.987 34.987 32.444 2.543 RESID 13 (K): N 122.272 122.272 118.879 3.393 RESID 13 (K): HA 4.220 4.220 4.491 -0.271 RESID 13 (K): C 176.673 176.673 176.030 0.643 RESID 13 (K): CA 59.246 59.246 54.498 4.748 RESID 13 (K): CB 35.828 35.828 35.406 0.423 RESID 13 (K): H 8.465 8.465 8.242 0.224 RESID 14 (T): N 117.331 117.331 115.251 2.080 RESID 14 (T): HA 4.219 4.219 3.948 0.271 RESID 14 (T): C 173.874 173.874 173.797 0.077 RESID 14 (T): CA 64.768 64.768 62.177 2.591 RESID 14 (T): CB 72.651 72.651 66.531 6.120 RESID 14 (T): H 8.140 8.140 8.146 -0.006 RESID 15 (I): N 124.956 124.956 123.757 1.199 RESID 15 (I): HA 4.066 4.066 4.173 -0.107 RESID 15 (I): C 175.420 175.420 175.483 -0.063 RESID 15 (I): CA 63.826 63.826 60.142 3.684 RESID 15 (I): CB 41.706 41.706 39.523 2.183 RESID 15 (I): H 8.289 8.289 7.641 0.648 RESID 16 (V): N 127.336 127.336 125.879 1.457 RESID 16 (V): HA 4.025 4.025 3.979 0.046 RESID 16 (V): C 175.400 175.400 175.972 -0.572 RESID 16 (V): CA 64.847 64.847 61.732 3.115 RESID 16 (V): CB 35.502 35.502 31.941 3.562 RESID 16 (V): H 8.197 8.197 8.200 -0.003 RESID 17 (L): N 127.613 127.613 130.245 -2.632 RESID 17 (L): HA 4.462 4.462 4.606 -0.144 RESID 17 (L): CA 55.132 55.132 52.441 2.691 RESID 17 (L): CB 44.755 44.755 41.865 2.890 RESID 17 (L): H 8.435 8.435 8.311 0.124 RESID 19 (P): HA 4.312 4.312 4.072 0.240 RESID 19 (P): C 176.775 176.775 175.899 0.876 RESID 19 (P): CA 66.692 66.692 64.322 2.370 RESID 19 (P): CB 34.884 34.884 30.313 4.571 RESID 20 (N): N 111.502 111.502 116.436 -4.934 RESID 20 (N): HA 3.913 3.913 4.705 -0.792 RESID 20 (N): C 172.150 172.150 174.168 -2.018 RESID 20 (N): CA 57.945 57.945 53.137 4.808 RESID 20 (N): CB 39.728 39.728 39.191 0.537 RESID 20 (N): H 8.502 8.502 7.686 0.816 RESID 21 (W): N 117.470 117.470 118.811 -1.341 RESID 21 (W): HA 5.004 5.004 4.683 0.321 RESID 21 (W): C 175.647 175.647 174.382 1.265 RESID 21 (W): CA 59.883 59.883 59.211 0.672 RESID 21 (W): CB 34.574 34.574 28.055 6.519 RESID 21 (W): H 7.338 7.338 8.969 -1.631 RESID 22 (K): N 121.420 121.420 115.638 5.782 RESID 22 (K): HA 4.513 4.513 4.592 -0.079 RESID 22 (K): C 174.573 174.573 174.686 -0.113 RESID 22 (K): CA 57.129 57.129 54.334 2.795 RESID 22 (K): CB 39.881 39.881 34.713 5.168 RESID 22 (K): H 9.028 9.028 7.384 1.644 RESID 23 (T): N 109.599 109.599 110.346 -0.747 RESID 23 (T): HA 4.955 4.955 5.010 -0.055 RESID 23 (T): C 173.380 173.380 173.235 0.145 RESID 23 (T): CA 62.454 62.454 60.158 2.296 RESID 23 (T): CB 74.110 74.110 70.300 3.810 RESID 23 (T): H 7.792 7.792 8.166 -0.374 RESID 24 (A): N 125.966 125.966 127.778 -1.812 RESID 24 (A): HA 4.228 4.228 4.600 -0.372 RESID 24 (A): C 173.529 173.529 174.431 -0.902 RESID 24 (A): CA 53.587 53.587 49.996 3.591 RESID 24 (A): CB 24.835 24.835 22.116 2.719 RESID 24 (A): H 8.193 8.193 8.344 -0.151 RESID 25 (R): N 115.327 115.327 119.503 -4.176 RESID 25 (R): HA 5.163 5.163 4.890 0.273 RESID 25 (R): CA 56.797 56.797 54.553 2.244 RESID 25 (R): CB 36.306 36.306 33.257 3.049 RESID 25 (R): H 7.783 7.783 8.165 -0.382 RESID 26 (D): N 126.907 126.907 122.931 3.976 RESID 26 (D): H 9.220 9.220 8.610 0.610 RESID 27 (P): C 177.700 177.700 176.749 0.951 RESID 27 (P): CA 68.305 68.305 65.006 3.299 RESID 27 (P): CB 34.808 34.808 31.446 3.362 RESID 28 (E): N 115.072 115.072 116.371 -1.299 RESID 28 (E): HA 4.355 4.355 4.308 0.047 RESID 28 (E): C 176.678 176.678 177.791 -1.113 RESID 28 (E): CA 58.546 58.546 56.047 2.499 RESID 28 (E): CB 32.793 32.793 29.088 3.705 RESID 28 (E): H 7.982 7.982 8.206 -0.224 RESID 29 (G): N 109.421 109.421 108.939 0.482 RESID 29 (G): C 174.255 174.255 174.174 0.081 RESID 29 (G): CA 48.155 48.155 44.895 3.260 RESID 29 (G): H 8.475 8.475 8.476 -0.001 RESID 30 (K): N 124.700 124.700 121.373 3.327 RESID 30 (K): HA 4.285 4.285 4.540 -0.255 RESID 30 (K): C 176.457 176.457 175.228 1.229 RESID 30 (K): CA 59.603 59.603 55.240 4.363 RESID 30 (K): CB 35.501 35.501 33.477 2.024 RESID 30 (K): H 8.630 8.630 7.537 1.093 RESID 31 (I): N 125.775 125.775 125.208 0.567 RESID 31 (I): HA 4.550 4.550 4.639 -0.089 RESID 31 (I): C 174.967 174.967 174.759 0.208 RESID 31 (I): CA 63.776 63.776 59.074 4.702 RESID 31 (I): CB 41.919 41.919 40.709 1.210 RESID 31 (I): H 8.377 8.377 8.567 -0.190 RESID 32 (Y): N 121.965 121.965 120.890 1.075 RESID 32 (Y): HA 4.720 4.720 4.934 -0.214 RESID 32 (Y): C 171.148 171.148 172.732 -1.584 RESID 32 (Y): CA 58.217 58.217 55.316 2.901 RESID 32 (Y): CB 42.538 42.538 39.987 2.551 RESID 32 (Y): H 8.529 8.529 8.568 -0.039 RESID 33 (Y): N 117.141 117.141 119.963 -2.822 RESID 33 (Y): HA 5.282 5.282 5.283 -0.001 RESID 33 (Y): C 175.004 175.004 173.829 1.175 RESID 33 (Y): CA 59.386 59.386 55.946 3.440 RESID 33 (Y): CB 44.418 44.418 42.795 1.623 RESID 33 (Y): H 8.674 8.674 8.268 0.406 RESID 34 (Y): N 119.729 119.729 121.979 -2.250 RESID 34 (Y): HA 5.921 5.921 5.730 0.191 RESID 34 (Y): C 171.430 171.430 174.669 -3.239 RESID 34 (Y): CA 58.449 58.449 56.658 1.791 RESID 34 (Y): CB 45.584 45.584 43.420 2.164 RESID 34 (Y): H 9.237 9.237 9.510 -0.273 RESID 35 (H): N 125.241 125.241 121.756 3.485 RESID 35 (H): HA 3.863 3.863 5.274 -1.411 RESID 35 (H): C 178.528 178.528 175.646 2.882 RESID 35 (H): CA 57.708 57.708 54.477 3.231 RESID 35 (H): CB 34.788 34.788 33.508 1.280 RESID 35 (H): H 7.800 7.800 8.852 -1.052 RESID 36 (V): N 121.804 121.804 123.977 -2.173 RESID 36 (V): HA 3.690 3.690 3.847 -0.157 RESID 36 (V): C 176.525 176.525 177.194 -0.669 RESID 36 (V): CA 67.349 67.349 65.666 1.683 RESID 36 (V): CB 34.703 34.703 31.333 3.370 RESID 36 (V): H 8.323 8.323 9.088 -0.765 RESID 37 (I): N 120.602 120.602 113.340 7.262 RESID 37 (I): HA 4.142 4.142 3.903 0.239 RESID 37 (I): C 178.200 178.200 177.289 0.911 RESID 37 (I): CA 65.413 65.413 63.882 1.531 RESID 37 (I): CB 41.169 41.169 37.673 3.496 RESID 37 (I): H 8.812 8.812 7.699 1.113 RESID 38 (T): N 111.961 111.961 108.983 2.978 RESID 38 (T): HA 3.944 3.944 4.470 -0.526 RESID 38 (T): C 176.563 176.563 174.744 1.819 RESID 38 (T): CA 65.915 65.915 61.457 4.458 RESID 38 (T): CB 72.316 72.316 71.425 0.891 RESID 38 (T): H 8.846 8.846 7.719 1.127 RESID 39 (R): N 113.592 113.592 117.546 -3.954 RESID 39 (R): HA 3.952 3.952 4.105 -0.153 RESID 39 (R): C 175.565 175.565 174.995 0.570 RESID 39 (R): CA 59.765 59.765 57.223 2.542 RESID 39 (R): CB 29.195 29.195 26.806 2.389 RESID 39 (R): H 7.983 7.983 7.897 0.086 RESID 40 (Q): N 120.454 120.454 116.337 4.117 RESID 40 (Q): HA 4.197 4.197 4.327 -0.130 RESID 40 (Q): C 174.508 174.508 174.922 -0.414 RESID 40 (Q): CA 59.608 59.608 56.017 3.591 RESID 40 (Q): CB 32.329 32.329 29.805 2.525 RESID 40 (Q): H 7.724 7.724 8.021 -0.297 RESID 41 (T): N 113.435 113.435 114.951 -1.516 RESID 41 (T): HA 5.764 5.764 5.245 0.519 RESID 41 (T): C 174.484 174.484 174.079 0.405 RESID 41 (T): CA 62.769 62.769 60.421 2.348 RESID 41 (T): CB 75.116 75.116 71.037 4.079 RESID 41 (T): H 8.265 8.265 8.183 0.082 RESID 42 (Q): N 116.543 116.543 120.481 -3.938 RESID 42 (Q): HA 4.756 4.756 4.713 0.043 RESID 42 (Q): C 174.546 174.546 175.092 -0.546 RESID 42 (Q): CA 57.974 57.974 55.387 2.587 RESID 42 (Q): CB 35.238 35.238 31.957 3.281 RESID 42 (Q): H 9.228 9.228 8.481 0.747 RESID 43 (W): N 119.648 119.648 122.355 -2.707 RESID 43 (W): HA 4.946 4.946 4.896 0.050 RESID 43 (W): C 175.971 175.971 175.612 0.359 RESID 43 (W): CA 61.706 61.706 57.073 4.633 RESID 43 (W): CB 33.726 33.726 30.668 3.058 RESID 43 (W): H 8.726 8.726 8.794 -0.068 RESID 44 (D): N 117.344 117.344 119.863 -2.519 RESID 44 (D): HA 5.069 5.069 4.710 0.359 RESID 44 (D): CA 54.394 54.394 54.856 -0.462 RESID 44 (D): CB 43.405 43.405 39.908 3.497 RESID 44 (D): H 7.834 7.834 7.889 -0.055 RESID 46 (P): HA 2.764 2.764 4.625 -1.861 RESID 46 (P): C 175.310 175.310 175.801 -0.491 RESID 46 (P): CA 63.603 63.603 62.259 1.344 RESID 46 (P): CB 33.170 33.170 31.194 1.976 RESID 47 (T): N 112.624 112.624 114.055 -1.431 RESID 47 (T): HA 4.196 4.196 4.632 -0.436 RESID 47 (T): C 174.020 174.020 173.829 0.191 RESID 47 (T): CA 63.695 63.695 60.157 3.538 RESID 47 (T): CB 73.038 73.038 70.715 2.323 RESID 47 (T): H 7.706 7.706 7.840 -0.134 RESID 48 (W): N 123.454 123.454 119.885 3.569 RESID 48 (W): HA 4.414 4.414 4.659 -0.245 RESID 48 (W): C 175.670 175.670 173.859 1.811 RESID 48 (W): CA 60.331 60.331 58.172 2.159 RESID 48 (W): CB 32.420 32.420 31.939 0.481 RESID 48 (W): H 8.398 8.398 8.310 0.088 RESID 49 (E): N 123.101 123.101 116.211 6.890 RESID 49 (E): HA 4.186 4.186 4.339 -0.153 RESID 49 (E): C 175.615 175.615 174.178 1.437 RESID 49 (E): CA 59.014 59.014 54.371 4.643 RESID 49 (E): CB 33.457 33.457 32.515 0.942 RESID 49 (E): H 8.250 8.250 7.754 0.496 RESID 50 (S): N 118.220 118.220 112.726 5.494 RESID 50 (S): HA 4.225 4.225 4.636 -0.411 RESID 50 (S): CB 66.182 66.182 64.466 1.716 RESID 50 (S): H 8.234 8.234 8.336 -0.102 RESID 51 (P): HA 4.311 4.311 4.486 -0.175 RESID 51 (P): C 177.390 177.390 177.469 -0.079 RESID 51 (P): CA 66.340 66.340 62.711 3.629 RESID 51 (P): CB 34.865 34.865 31.605 3.260 RESID 52 (G): N 109.096 109.096 109.004 0.092 RESID 52 (G): C 173.834 173.834 172.612 1.222 RESID 52 (G): CA 47.930 47.930 45.554 2.376 RESID 52 (G): H 8.300 8.300 7.850 0.450 RESID 53 (D): N 120.491 120.491 121.718 -1.227 RESID 53 (D): HA 4.492 4.492 5.138 -0.646 RESID 53 (D): C 176.050 176.050 174.336 1.714 RESID 53 (D): CA 57.209 57.209 54.743 2.466 RESID 53 (D): CB 43.913 43.913 41.796 2.117 RESID 53 (D): H 8.161 8.161 7.912 0.249 RESID 54 (D): N 120.310 120.310 123.330 -3.020 RESID 54 (D): HA 4.482 4.482 4.898 -0.416 RESID 54 (D): C 175.814 175.814 175.560 0.254 RESID 54 (D): CA 57.116 57.116 53.575 3.541 RESID 54 (D): CB 43.804 43.804 43.655 0.149 RESID 54 (D): H 8.278 8.278 8.530 -0.252 RESID 55 (A): N 124.719 124.719 123.530 1.189 RESID 55 (A): HA 4.293 4.293 4.546 -0.253 RESID 55 (A): C 176.876 176.876 177.524 -0.648 RESID 55 (A): CA 55.248 55.248 52.195 3.053 RESID 55 (A): CB 22.142 22.142 17.202 4.940 RESID 55 (A): H 8.112 8.112 8.430 -0.318 N HA C CA CB H RESID 11 (K): -2.817 -0.117 ----- 3.080 2.886 0.584 RESID 12 (P): ----- -0.037 1.119 3.172 2.543 ----- RESID 13 (K): 3.393 -0.271 0.643 4.748 0.423 0.224 RESID 14 (T): 2.080 0.271 0.077 2.591 6.120 -0.006 RESID 15 (I): 1.199 -0.107 -0.063 3.684 2.183 0.648 RESID 16 (V): 1.457 0.046 -0.572 3.115 3.562 -0.003 RESID 17 (L): -2.632 -0.144 ----- 2.691 2.890 0.124 RESID 19 (P): ----- 0.240 0.876 2.370 4.571 ----- RESID 20 (N): -4.934 -0.792 -2.018 4.808 0.537 0.816 RESID 21 (W): -1.341 0.321 1.265 0.672 6.519 -1.631 RESID 22 (K): 5.782 -0.079 -0.113 2.795 5.168 1.644 RESID 23 (T): -0.747 -0.055 0.145 2.296 3.810 -0.374 RESID 24 (A): -1.812 -0.372 -0.902 3.591 2.719 -0.151 RESID 25 (R): -4.176 0.273 ----- 2.244 3.049 -0.382 RESID 26 (D): 3.976 ----- ----- ----- ----- 0.610 RESID 27 (P): ----- ----- 0.951 3.299 3.362 ----- RESID 28 (E): -1.299 0.047 -1.113 2.499 3.705 -0.224 RESID 29 (G): 0.482 ----- 0.081 3.260 ----- -0.001 RESID 30 (K): 3.327 -0.255 1.229 4.363 2.024 1.093 RESID 31 (I): 0.567 -0.089 0.208 4.702 1.210 -0.190 RESID 32 (Y): 1.075 -0.214 -1.584 2.901 2.551 -0.039 RESID 33 (Y): -2.822 -0.001 1.175 3.440 1.623 0.406 RESID 34 (Y): -2.250 0.191 -3.239 1.791 2.164 -0.273 RESID 35 (H): 3.485 -1.411 2.882 3.231 1.280 -1.052 RESID 36 (V): -2.173 -0.157 -0.669 1.683 3.370 -0.765 RESID 37 (I): 7.262 0.239 0.911 1.531 3.496 1.113 RESID 38 (T): 2.978 -0.526 1.819 4.458 0.891 1.127 RESID 39 (R): -3.954 -0.153 0.570 2.542 2.389 0.086 RESID 40 (Q): 4.117 -0.130 -0.414 3.591 2.525 -0.297 RESID 41 (T): -1.516 0.519 0.405 2.348 4.079 0.082 RESID 42 (Q): -3.938 0.043 -0.546 2.587 3.281 0.747 RESID 43 (W): -2.707 0.050 0.359 4.633 3.058 -0.068 RESID 44 (D): -2.519 0.359 ----- -0.462 3.497 -0.055 RESID 46 (P): ----- -1.861 -0.491 1.344 1.976 ----- RESID 47 (T): -1.431 -0.436 0.191 3.538 2.323 -0.134 RESID 48 (W): 3.569 -0.245 1.811 2.159 0.481 0.088 RESID 49 (E): 6.890 -0.153 1.437 4.643 0.942 0.496 RESID 50 (S): 5.494 -0.411 ----- ----- 1.716 -0.102 RESID 51 (P): ----- -0.175 -0.079 3.629 3.260 ----- RESID 52 (G): 0.092 ----- 1.222 2.376 ----- 0.450 RESID 53 (D): -1.227 -0.646 1.714 2.466 2.117 0.249 RESID 54 (D): -3.020 -0.416 0.254 3.541 0.149 -0.252 RESID 55 (A): 1.189 -0.253 -0.648 3.053 4.940 -0.318 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 38 Average Difference: -0.292 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 43 Average Difference: 0.124 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 38 Average Difference: -0.225 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 3.138 ppm Count: 42 Average Difference: -2.938 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 3.110 ppm Count: 41 Average Difference: -2.754 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 38 Average Difference: -0.112 +/- 0.619 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.437 -0.018 RESID 10 (S): C 174.109 174.109 174.474 -0.365 RESID 10 (S): CA 61.047 61.047 58.920 2.127 RESID 10 (S): CB 66.907 66.907 63.689 3.218 RESID 11 (K): N 124.545 124.545 122.761 1.784 RESID 11 (K): HA 4.534 4.534 4.851 -0.317 RESID 11 (K): CA 57.191 57.191 53.805 3.386 RESID 11 (K): CB 35.262 35.262 33.014 2.248 RESID 11 (K): H 8.431 8.431 7.704 0.727 RESID 12 (P): HA 4.327 4.327 4.435 -0.108 RESID 12 (P): C 176.676 176.676 175.865 0.811 RESID 12 (P): CA 65.816 65.816 62.301 3.515 RESID 12 (P): CB 34.987 34.987 32.602 2.385 RESID 13 (K): N 122.272 122.272 117.558 4.714 RESID 13 (K): HA 4.220 4.220 4.016 0.204 RESID 13 (K): C 176.673 176.673 176.776 -0.103 RESID 13 (K): CA 59.246 59.246 56.607 2.639 RESID 13 (K): CB 35.828 35.828 32.522 3.306 RESID 13 (K): H 8.465 8.465 8.128 0.337 RESID 14 (T): N 117.331 117.331 117.747 -0.416 RESID 14 (T): HA 4.219 4.219 3.883 0.336 RESID 14 (T): C 173.874 173.874 173.500 0.374 RESID 14 (T): CA 64.768 64.768 63.066 1.702 RESID 14 (T): CB 72.651 72.651 66.815 5.836 RESID 14 (T): H 8.140 8.140 8.349 -0.209 RESID 15 (I): N 124.956 124.956 125.801 -0.845 RESID 15 (I): HA 4.066 4.066 3.974 0.092 RESID 15 (I): C 175.420 175.420 175.414 0.006 RESID 15 (I): CA 63.826 63.826 60.827 2.999 RESID 15 (I): CB 41.706 41.706 37.762 3.944 RESID 15 (I): H 8.289 8.289 7.969 0.320 RESID 16 (V): N 127.336 127.336 128.802 -1.466 RESID 16 (V): HA 4.025 4.025 3.841 0.184 RESID 16 (V): C 175.400 175.400 175.925 -0.525 RESID 16 (V): CA 64.847 64.847 61.995 2.852 RESID 16 (V): CB 35.502 35.502 31.937 3.565 RESID 16 (V): H 8.197 8.197 8.247 -0.050 RESID 17 (L): N 127.613 127.613 130.491 -2.878 RESID 17 (L): HA 4.462 4.462 4.432 0.030 RESID 17 (L): CA 55.132 55.132 52.855 2.277 RESID 17 (L): CB 44.755 44.755 41.491 3.264 RESID 17 (L): H 8.435 8.435 8.258 0.177 RESID 19 (P): HA 4.312 4.312 4.106 0.206 RESID 19 (P): C 176.775 176.775 175.782 0.993 RESID 19 (P): CA 66.692 66.692 64.362 2.330 RESID 19 (P): CB 34.884 34.884 30.407 4.477 RESID 20 (N): N 111.502 111.502 116.838 -5.336 RESID 20 (N): HA 3.913 3.913 4.763 -0.850 RESID 20 (N): C 172.150 172.150 174.136 -1.986 RESID 20 (N): CA 57.945 57.945 53.348 4.597 RESID 20 (N): CB 39.728 39.728 38.781 0.947 RESID 20 (N): H 8.502 8.502 7.814 0.688 RESID 21 (W): N 117.470 117.470 118.980 -1.510 RESID 21 (W): HA 5.004 5.004 4.748 0.256 RESID 21 (W): C 175.647 175.647 174.325 1.322 RESID 21 (W): CA 59.883 59.883 59.159 0.724 RESID 21 (W): CB 34.574 34.574 27.847 6.727 RESID 21 (W): H 7.338 7.338 8.966 -1.628 RESID 22 (K): N 121.420 121.420 115.527 5.893 RESID 22 (K): HA 4.513 4.513 4.506 0.007 RESID 22 (K): C 174.573 174.573 174.179 0.394 RESID 22 (K): CA 57.129 57.129 54.482 2.647 RESID 22 (K): CB 39.881 39.881 34.465 5.416 RESID 22 (K): H 9.028 9.028 7.382 1.646 RESID 23 (T): N 109.599 109.599 110.637 -1.038 RESID 23 (T): HA 4.955 4.955 4.963 -0.008 RESID 23 (T): C 173.380 173.380 173.595 -0.215 RESID 23 (T): CA 62.454 62.454 59.842 2.612 RESID 23 (T): CB 74.110 74.110 70.477 3.633 RESID 23 (T): H 7.792 7.792 7.963 -0.171 RESID 24 (A): N 125.966 125.966 126.759 -0.793 RESID 24 (A): HA 4.228 4.228 5.078 -0.850 RESID 24 (A): C 173.529 173.529 174.747 -1.218 RESID 24 (A): CA 53.587 53.587 50.589 2.998 RESID 24 (A): CB 24.835 24.835 22.211 2.624 RESID 24 (A): H 8.193 8.193 8.245 -0.052 RESID 25 (R): N 115.327 115.327 118.039 -2.712 RESID 25 (R): HA 5.163 5.163 5.156 0.007 RESID 25 (R): CA 56.797 56.797 54.746 2.051 RESID 25 (R): CB 36.306 36.306 32.409 3.897 RESID 25 (R): H 7.783 7.783 8.269 -0.486 RESID 26 (D): N 126.907 126.907 123.456 3.451 RESID 26 (D): H 9.220 9.220 8.234 0.986 RESID 27 (P): C 177.700 177.700 176.682 1.018 RESID 27 (P): CA 68.305 68.305 64.966 3.339 RESID 27 (P): CB 34.808 34.808 31.372 3.436 RESID 28 (E): N 115.072 115.072 116.268 -1.196 RESID 28 (E): HA 4.355 4.355 4.241 0.114 RESID 28 (E): C 176.678 176.678 177.590 -0.912 RESID 28 (E): CA 58.546 58.546 55.903 2.643 RESID 28 (E): CB 32.793 32.793 29.106 3.687 RESID 28 (E): H 7.982 7.982 8.028 -0.046 RESID 29 (G): N 109.421 109.421 108.875 0.546 RESID 29 (G): C 174.255 174.255 174.019 0.236 RESID 29 (G): CA 48.155 48.155 45.047 3.108 RESID 29 (G): H 8.475 8.475 8.356 0.119 RESID 30 (K): N 124.700 124.700 121.246 3.454 RESID 30 (K): HA 4.285 4.285 4.571 -0.286 RESID 30 (K): C 176.457 176.457 175.219 1.238 RESID 30 (K): CA 59.603 59.603 54.639 4.964 RESID 30 (K): CB 35.501 35.501 33.201 2.300 RESID 30 (K): H 8.630 8.630 7.431 1.199 RESID 31 (I): N 125.775 125.775 124.825 0.950 RESID 31 (I): HA 4.550 4.550 4.796 -0.246 RESID 31 (I): C 174.967 174.967 175.139 -0.172 RESID 31 (I): CA 63.776 63.776 59.377 4.399 RESID 31 (I): CB 41.919 41.919 40.410 1.509 RESID 31 (I): H 8.377 8.377 8.627 -0.250 RESID 32 (Y): N 121.965 121.965 121.687 0.278 RESID 32 (Y): HA 4.720 4.720 4.942 -0.222 RESID 32 (Y): C 171.148 171.148 172.790 -1.642 RESID 32 (Y): CA 58.217 58.217 55.520 2.697 RESID 32 (Y): CB 42.538 42.538 40.340 2.198 RESID 32 (Y): H 8.529 8.529 8.850 -0.321 RESID 33 (Y): N 117.141 117.141 119.410 -2.269 RESID 33 (Y): HA 5.282 5.282 5.250 0.032 RESID 33 (Y): C 175.004 175.004 173.972 1.032 RESID 33 (Y): CA 59.386 59.386 56.167 3.219 RESID 33 (Y): CB 44.418 44.418 42.565 1.853 RESID 33 (Y): H 8.674 8.674 8.941 -0.267 RESID 34 (Y): N 119.729 119.729 123.484 -3.755 RESID 34 (Y): HA 5.921 5.921 5.421 0.500 RESID 34 (Y): C 171.430 171.430 174.168 -2.738 RESID 34 (Y): CA 58.449 58.449 56.760 1.689 RESID 34 (Y): CB 45.584 45.584 43.281 2.303 RESID 34 (Y): H 9.237 9.237 9.395 -0.158 RESID 35 (H): N 125.241 125.241 123.088 2.153 RESID 35 (H): HA 3.863 3.863 5.333 -1.470 RESID 35 (H): C 178.528 178.528 175.604 2.924 RESID 35 (H): CA 57.708 57.708 54.798 2.910 RESID 35 (H): CB 34.788 34.788 33.406 1.382 RESID 35 (H): H 7.800 7.800 9.293 -1.493 RESID 36 (V): N 121.804 121.804 123.739 -1.935 RESID 36 (V): HA 3.690 3.690 3.826 -0.136 RESID 36 (V): C 176.525 176.525 176.965 -0.440 RESID 36 (V): CA 67.349 67.349 65.841 1.508 RESID 36 (V): CB 34.703 34.703 31.881 2.822 RESID 36 (V): H 8.323 8.323 9.086 -0.763 RESID 37 (I): N 120.602 120.602 113.958 6.644 RESID 37 (I): HA 4.142 4.142 3.876 0.266 RESID 37 (I): C 178.200 178.200 177.008 1.192 RESID 37 (I): CA 65.413 65.413 63.878 1.535 RESID 37 (I): CB 41.169 41.169 37.206 3.962 RESID 37 (I): H 8.812 8.812 7.681 1.131 RESID 38 (T): N 111.961 111.961 112.177 -0.216 RESID 38 (T): HA 3.944 3.944 4.493 -0.549 RESID 38 (T): C 176.563 176.563 174.062 2.501 RESID 38 (T): CA 65.915 65.915 61.844 4.071 RESID 38 (T): CB 72.316 72.316 71.105 1.211 RESID 38 (T): H 8.846 8.846 7.736 1.110 RESID 39 (R): N 113.592 113.592 117.438 -3.846 RESID 39 (R): HA 3.952 3.952 4.200 -0.248 RESID 39 (R): C 175.565 175.565 175.291 0.274 RESID 39 (R): CA 59.765 59.765 57.318 2.447 RESID 39 (R): CB 29.195 29.195 27.051 2.144 RESID 39 (R): H 7.983 7.983 7.880 0.103 RESID 40 (Q): N 120.454 120.454 116.996 3.458 RESID 40 (Q): HA 4.197 4.197 4.343 -0.146 RESID 40 (Q): C 174.508 174.508 174.784 -0.276 RESID 40 (Q): CA 59.608 59.608 55.958 3.650 RESID 40 (Q): CB 32.329 32.329 29.714 2.615 RESID 40 (Q): H 7.724 7.724 7.966 -0.242 RESID 41 (T): N 113.435 113.435 115.431 -1.996 RESID 41 (T): HA 5.764 5.764 4.993 0.771 RESID 41 (T): C 174.484 174.484 174.288 0.196 RESID 41 (T): CA 62.769 62.769 60.504 2.265 RESID 41 (T): CB 75.116 75.116 70.783 4.333 RESID 41 (T): H 8.265 8.265 8.184 0.081 RESID 42 (Q): N 116.543 116.543 122.078 -5.535 RESID 42 (Q): HA 4.756 4.756 4.763 -0.007 RESID 42 (Q): C 174.546 174.546 176.418 -1.872 RESID 42 (Q): CA 57.974 57.974 54.349 3.625 RESID 42 (Q): CB 35.238 35.238 30.645 4.593 RESID 42 (Q): H 9.228 9.228 8.532 0.696 RESID 43 (W): N 119.648 119.648 122.121 -2.473 RESID 43 (W): HA 4.946 4.946 4.761 0.185 RESID 43 (W): C 175.971 175.971 175.690 0.281 RESID 43 (W): CA 61.706 61.706 57.154 4.552 RESID 43 (W): CB 33.726 33.726 30.502 3.224 RESID 43 (W): H 8.726 8.726 8.725 0.001 RESID 44 (D): N 117.344 117.344 120.737 -3.393 RESID 44 (D): HA 5.069 5.069 4.712 0.357 RESID 44 (D): CA 54.394 54.394 53.017 1.377 RESID 44 (D): CB 43.405 43.405 41.507 1.898 RESID 44 (D): H 7.834 7.834 8.132 -0.298 RESID 46 (P): HA 2.764 2.764 4.532 -1.768 RESID 46 (P): C 175.310 175.310 176.187 -0.877 RESID 46 (P): CA 63.603 63.603 63.310 0.293 RESID 46 (P): CB 33.170 33.170 32.784 0.386 RESID 47 (T): N 112.624 112.624 113.299 -0.675 RESID 47 (T): HA 4.196 4.196 4.623 -0.427 RESID 47 (T): C 174.020 174.020 174.580 -0.560 RESID 47 (T): CA 63.695 63.695 61.766 1.929 RESID 47 (T): CB 73.038 73.038 70.528 2.511 RESID 47 (T): H 7.706 7.706 7.971 -0.265 RESID 48 (W): N 123.454 123.454 127.776 -4.322 RESID 48 (W): HA 4.414 4.414 4.226 0.188 RESID 48 (W): C 175.670 175.670 174.582 1.088 RESID 48 (W): CA 60.331 60.331 59.416 0.915 RESID 48 (W): CB 32.420 32.420 29.957 2.463 RESID 48 (W): H 8.398 8.398 8.871 -0.473 RESID 49 (E): N 123.101 123.101 117.180 5.921 RESID 49 (E): HA 4.186 4.186 4.188 -0.002 RESID 49 (E): C 175.615 175.615 174.656 0.959 RESID 49 (E): CA 59.014 59.014 54.924 4.090 RESID 49 (E): CB 33.457 33.457 29.283 4.174 RESID 49 (E): H 8.250 8.250 8.035 0.215 RESID 50 (S): N 118.220 118.220 119.018 -0.798 RESID 50 (S): HA 4.225 4.225 4.610 -0.385 RESID 50 (S): CB 66.182 66.182 64.315 1.867 RESID 50 (S): H 8.234 8.234 7.980 0.254 RESID 51 (P): HA 4.311 4.311 4.492 -0.181 RESID 51 (P): C 177.390 177.390 177.591 -0.201 RESID 51 (P): CA 66.340 66.340 62.649 3.691 RESID 51 (P): CB 34.865 34.865 32.114 2.751 RESID 52 (G): N 109.096 109.096 109.987 -0.891 RESID 52 (G): C 173.834 173.834 173.711 0.123 RESID 52 (G): CA 47.930 47.930 45.666 2.264 RESID 52 (G): H 8.300 8.300 8.344 -0.044 RESID 53 (D): N 120.491 120.491 123.247 -2.756 RESID 53 (D): HA 4.492 4.492 5.101 -0.609 RESID 53 (D): C 176.050 176.050 174.228 1.822 RESID 53 (D): CA 57.209 57.209 54.541 2.668 RESID 53 (D): CB 43.913 43.913 41.529 2.384 RESID 53 (D): H 8.161 8.161 7.808 0.353 RESID 54 (D): N 120.310 120.310 123.328 -3.018 RESID 54 (D): HA 4.482 4.482 4.867 -0.385 RESID 54 (D): C 175.814 175.814 176.251 -0.437 RESID 54 (D): CA 57.116 57.116 54.103 3.013 RESID 54 (D): CB 43.804 43.804 41.723 2.081 RESID 54 (D): H 8.278 8.278 8.301 -0.023 RESID 55 (A): N 124.719 124.719 122.205 2.514 RESID 55 (A): HA 4.293 4.293 4.349 -0.056 RESID 55 (A): C 176.876 176.876 177.830 -0.954 RESID 55 (A): CA 55.248 55.248 54.026 1.222 RESID 55 (A): CB 22.142 22.142 19.025 3.117 RESID 55 (A): H 8.112 8.112 8.213 -0.101 N HA C CA CB H RESID 11 (K): 1.784 -0.317 ----- 3.386 2.248 0.727 RESID 12 (P): ----- -0.108 0.811 3.515 2.385 ----- RESID 13 (K): 4.714 0.204 -0.103 2.639 3.306 0.337 RESID 14 (T): -0.416 0.336 0.374 1.702 5.836 -0.209 RESID 15 (I): -0.845 0.092 0.006 2.999 3.944 0.320 RESID 16 (V): -1.466 0.184 -0.525 2.852 3.565 -0.050 RESID 17 (L): -2.878 0.030 ----- 2.277 3.264 0.177 RESID 19 (P): ----- 0.206 0.993 2.330 4.477 ----- RESID 20 (N): -5.336 -0.850 -1.986 4.597 0.947 0.688 RESID 21 (W): -1.510 0.256 1.322 0.724 6.727 -1.628 RESID 22 (K): 5.893 0.007 0.394 2.647 5.416 1.646 RESID 23 (T): -1.038 -0.008 -0.215 2.612 3.633 -0.171 RESID 24 (A): -0.793 -0.850 -1.218 2.998 2.624 -0.052 RESID 25 (R): -2.712 0.007 ----- 2.051 3.897 -0.486 RESID 26 (D): 3.451 ----- ----- ----- ----- 0.986 RESID 27 (P): ----- ----- 1.018 3.339 3.436 ----- RESID 28 (E): -1.196 0.114 -0.912 2.643 3.687 -0.046 RESID 29 (G): 0.546 ----- 0.236 3.108 ----- 0.119 RESID 30 (K): 3.454 -0.286 1.238 4.964 2.300 1.199 RESID 31 (I): 0.950 -0.246 -0.172 4.399 1.509 -0.250 RESID 32 (Y): 0.278 -0.222 -1.642 2.697 2.198 -0.321 RESID 33 (Y): -2.269 0.032 1.032 3.219 1.853 -0.267 RESID 34 (Y): -3.755 0.500 -2.738 1.689 2.303 -0.158 RESID 35 (H): 2.153 -1.470 2.924 2.910 1.382 -1.493 RESID 36 (V): -1.935 -0.136 -0.440 1.508 2.822 -0.763 RESID 37 (I): 6.644 0.266 1.192 1.535 3.962 1.131 RESID 38 (T): -0.216 -0.549 2.501 4.071 1.211 1.110 RESID 39 (R): -3.846 -0.248 0.274 2.447 2.144 0.103 RESID 40 (Q): 3.458 -0.146 -0.276 3.650 2.615 -0.242 RESID 41 (T): -1.996 0.771 0.196 2.265 4.333 0.081 RESID 42 (Q): -5.535 -0.007 -1.872 3.625 4.593 0.696 RESID 43 (W): -2.473 0.185 0.281 4.552 3.224 0.001 RESID 44 (D): -3.393 0.357 ----- 1.377 1.898 -0.298 RESID 46 (P): ----- -1.768 -0.877 0.293 0.386 ----- RESID 47 (T): -0.675 -0.427 -0.560 1.929 2.511 -0.265 RESID 48 (W): -4.322 0.188 1.088 0.915 2.463 -0.473 RESID 49 (E): 5.921 -0.002 0.959 4.090 4.174 0.215 RESID 50 (S): -0.798 -0.385 ----- ----- 1.867 0.254 RESID 51 (P): ----- -0.181 -0.201 3.691 2.751 ----- RESID 52 (G): -0.891 ----- 0.123 2.264 ----- -0.044 RESID 53 (D): -2.756 -0.609 1.822 2.668 2.384 0.353 RESID 54 (D): -3.018 -0.385 -0.437 3.013 2.081 -0.023 RESID 55 (A): 2.514 -0.056 -0.954 1.222 3.117 -0.101 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 38 Average Difference: 0.377 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 43 Average Difference: 0.100 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 38 Average Difference: -0.087 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 2.906 ppm Count: 42 Average Difference: -2.703 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 3.259 ppm Count: 41 Average Difference: -2.992 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 38 Average Difference: -0.074 +/- 0.656 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.383 0.036 RESID 10 (S): C 174.109 174.109 173.455 0.654 RESID 10 (S): CA 61.047 61.047 58.827 2.220 RESID 10 (S): CB 66.907 66.907 63.292 3.615 RESID 11 (K): N 124.545 124.545 120.602 3.943 RESID 11 (K): HA 4.534 4.534 4.719 -0.185 RESID 11 (K): CA 57.191 57.191 54.157 3.034 RESID 11 (K): CB 35.262 35.262 32.838 2.424 RESID 11 (K): H 8.431 8.431 7.758 0.673 RESID 12 (P): HA 4.327 4.327 4.623 -0.296 RESID 12 (P): C 176.676 176.676 175.385 1.291 RESID 12 (P): CA 65.816 65.816 62.486 3.330 RESID 12 (P): CB 34.987 34.987 33.330 1.657 RESID 13 (K): N 122.272 122.272 118.964 3.308 RESID 13 (K): HA 4.220 4.220 4.791 -0.571 RESID 13 (K): C 176.673 176.673 176.529 0.144 RESID 13 (K): CA 59.246 59.246 54.938 4.308 RESID 13 (K): CB 35.828 35.828 35.816 0.012 RESID 13 (K): H 8.465 8.465 8.190 0.275 RESID 14 (T): N 117.331 117.331 120.400 -3.069 RESID 14 (T): HA 4.219 4.219 4.598 -0.379 RESID 14 (T): C 173.874 173.874 173.679 0.195 RESID 14 (T): CA 64.768 64.768 62.081 2.687 RESID 14 (T): CB 72.651 72.651 67.671 4.980 RESID 14 (T): H 8.140 8.140 8.429 -0.289 RESID 15 (I): N 124.956 124.956 126.107 -1.151 RESID 15 (I): HA 4.066 4.066 3.983 0.083 RESID 15 (I): C 175.420 175.420 175.468 -0.048 RESID 15 (I): CA 63.826 63.826 61.521 2.305 RESID 15 (I): CB 41.706 41.706 37.760 3.946 RESID 15 (I): H 8.289 8.289 7.640 0.649 RESID 16 (V): N 127.336 127.336 129.384 -2.048 RESID 16 (V): HA 4.025 4.025 4.032 -0.007 RESID 16 (V): C 175.400 175.400 175.138 0.262 RESID 16 (V): CA 64.847 64.847 62.749 2.098 RESID 16 (V): CB 35.502 35.502 31.700 3.802 RESID 16 (V): H 8.197 8.197 8.420 -0.223 RESID 17 (L): N 127.613 127.613 130.228 -2.615 RESID 17 (L): HA 4.462 4.462 4.763 -0.301 RESID 17 (L): CA 55.132 55.132 51.946 3.186 RESID 17 (L): CB 44.755 44.755 42.773 1.982 RESID 17 (L): H 8.435 8.435 8.050 0.385 RESID 19 (P): HA 4.312 4.312 4.037 0.275 RESID 19 (P): C 176.775 176.775 175.805 0.970 RESID 19 (P): CA 66.692 66.692 64.233 2.459 RESID 19 (P): CB 34.884 34.884 30.999 3.885 RESID 20 (N): N 111.502 111.502 115.547 -4.045 RESID 20 (N): HA 3.913 3.913 4.736 -0.823 RESID 20 (N): C 172.150 172.150 174.497 -2.347 RESID 20 (N): CA 57.945 57.945 53.172 4.773 RESID 20 (N): CB 39.728 39.728 40.423 -0.695 RESID 20 (N): H 8.502 8.502 7.397 1.105 RESID 21 (W): N 117.470 117.470 118.549 -1.079 RESID 21 (W): HA 5.004 5.004 4.478 0.526 RESID 21 (W): C 175.647 175.647 173.966 1.681 RESID 21 (W): CA 59.883 59.883 59.707 0.176 RESID 21 (W): CB 34.574 34.574 28.404 6.170 RESID 21 (W): H 7.338 7.338 8.825 -1.487 RESID 22 (K): N 121.420 121.420 113.808 7.612 RESID 22 (K): HA 4.513 4.513 4.804 -0.291 RESID 22 (K): C 174.573 174.573 175.360 -0.787 RESID 22 (K): CA 57.129 57.129 55.108 2.021 RESID 22 (K): CB 39.881 39.881 34.648 5.234 RESID 22 (K): H 9.028 9.028 7.455 1.573 RESID 23 (T): N 109.599 109.599 110.649 -1.050 RESID 23 (T): HA 4.955 4.955 5.541 -0.586 RESID 23 (T): C 173.380 173.380 173.051 0.329 RESID 23 (T): CA 62.454 62.454 60.737 1.717 RESID 23 (T): CB 74.110 74.110 71.325 2.785 RESID 23 (T): H 7.792 7.792 8.454 -0.662 RESID 24 (A): N 125.966 125.966 126.581 -0.615 RESID 24 (A): HA 4.228 4.228 4.926 -0.698 RESID 24 (A): C 173.529 173.529 175.079 -1.550 RESID 24 (A): CA 53.587 53.587 51.313 2.274 RESID 24 (A): CB 24.835 24.835 22.956 1.879 RESID 24 (A): H 8.193 8.193 8.904 -0.711 RESID 25 (R): N 115.327 115.327 118.891 -3.564 RESID 25 (R): HA 5.163 5.163 5.178 -0.015 RESID 25 (R): CA 56.797 56.797 55.217 1.580 RESID 25 (R): CB 36.306 36.306 32.397 3.909 RESID 25 (R): H 7.783 7.783 8.729 -0.946 RESID 26 (D): N 126.907 126.907 124.286 2.621 RESID 26 (D): H 9.220 9.220 8.398 0.822 RESID 27 (P): C 177.700 177.700 176.773 0.927 RESID 27 (P): CA 68.305 68.305 64.951 3.354 RESID 27 (P): CB 34.808 34.808 31.562 3.245 RESID 28 (E): N 115.072 115.072 116.336 -1.264 RESID 28 (E): HA 4.355 4.355 4.240 0.115 RESID 28 (E): C 176.678 176.678 177.645 -0.967 RESID 28 (E): CA 58.546 58.546 56.158 2.388 RESID 28 (E): CB 32.793 32.793 28.901 3.893 RESID 28 (E): H 7.982 7.982 8.257 -0.275 RESID 29 (G): N 109.421 109.421 108.919 0.502 RESID 29 (G): C 174.255 174.255 174.214 0.041 RESID 29 (G): CA 48.155 48.155 45.308 2.847 RESID 29 (G): H 8.475 8.475 8.319 0.156 RESID 30 (K): N 124.700 124.700 120.683 4.017 RESID 30 (K): HA 4.285 4.285 4.632 -0.347 RESID 30 (K): C 176.457 176.457 175.258 1.199 RESID 30 (K): CA 59.603 59.603 54.218 5.385 RESID 30 (K): CB 35.501 35.501 33.826 1.675 RESID 30 (K): H 8.630 8.630 7.496 1.134 RESID 31 (I): N 125.775 125.775 123.606 2.169 RESID 31 (I): HA 4.550 4.550 4.285 0.265 RESID 31 (I): C 174.967 174.967 174.481 0.486 RESID 31 (I): CA 63.776 63.776 60.905 2.871 RESID 31 (I): CB 41.919 41.919 39.358 2.561 RESID 31 (I): H 8.377 8.377 8.525 -0.148 RESID 32 (Y): N 121.965 121.965 122.580 -0.615 RESID 32 (Y): HA 4.720 4.720 4.670 0.050 RESID 32 (Y): C 171.148 171.148 173.947 -2.799 RESID 32 (Y): CA 58.217 58.217 56.718 1.499 RESID 32 (Y): CB 42.538 42.538 42.318 0.220 RESID 32 (Y): H 8.529 8.529 9.148 -0.619 RESID 33 (Y): N 117.141 117.141 121.278 -4.137 RESID 33 (Y): HA 5.282 5.282 5.496 -0.214 RESID 33 (Y): C 175.004 175.004 173.036 1.968 RESID 33 (Y): CA 59.386 59.386 55.524 3.862 RESID 33 (Y): CB 44.418 44.418 42.886 1.532 RESID 33 (Y): H 8.674 8.674 8.534 0.140 RESID 34 (Y): N 119.729 119.729 120.813 -1.084 RESID 34 (Y): HA 5.921 5.921 5.224 0.697 RESID 34 (Y): C 171.430 171.430 173.683 -2.253 RESID 34 (Y): CA 58.449 58.449 56.074 2.375 RESID 34 (Y): CB 45.584 45.584 42.087 3.497 RESID 34 (Y): H 9.237 9.237 8.376 0.861 RESID 35 (H): N 125.241 125.241 121.355 3.886 RESID 35 (H): HA 3.863 3.863 4.733 -0.870 RESID 35 (H): C 178.528 178.528 174.892 3.636 RESID 35 (H): CA 57.708 57.708 54.016 3.692 RESID 35 (H): CB 34.788 34.788 33.501 1.287 RESID 35 (H): H 7.800 7.800 8.859 -1.059 RESID 36 (V): N 121.804 121.804 127.099 -5.295 RESID 36 (V): HA 3.690 3.690 3.836 -0.146 RESID 36 (V): C 176.525 176.525 177.242 -0.717 RESID 36 (V): CA 67.349 67.349 66.167 1.182 RESID 36 (V): CB 34.703 34.703 31.966 2.737 RESID 36 (V): H 8.323 8.323 9.327 -1.004 RESID 37 (I): N 120.602 120.602 114.875 5.727 RESID 37 (I): HA 4.142 4.142 3.743 0.399 RESID 37 (I): C 178.200 178.200 177.116 1.084 RESID 37 (I): CA 65.413 65.413 64.300 1.113 RESID 37 (I): CB 41.169 41.169 37.375 3.794 RESID 37 (I): H 8.812 8.812 7.611 1.201 RESID 38 (T): N 111.961 111.961 111.463 0.498 RESID 38 (T): HA 3.944 3.944 4.436 -0.492 RESID 38 (T): C 176.563 176.563 173.430 3.133 RESID 38 (T): CA 65.915 65.915 61.603 4.311 RESID 38 (T): CB 72.316 72.316 70.390 1.926 RESID 38 (T): H 8.846 8.846 7.555 1.291 RESID 39 (R): N 113.592 113.592 117.643 -4.051 RESID 39 (R): HA 3.952 3.952 4.010 -0.058 RESID 39 (R): C 175.565 175.565 175.268 0.297 RESID 39 (R): CA 59.765 59.765 57.093 2.672 RESID 39 (R): CB 29.195 29.195 27.605 1.591 RESID 39 (R): H 7.983 7.983 7.428 0.555 RESID 40 (Q): N 120.454 120.454 116.680 3.774 RESID 40 (Q): HA 4.197 4.197 4.630 -0.433 RESID 40 (Q): C 174.508 174.508 174.945 -0.437 RESID 40 (Q): CA 59.608 59.608 54.731 4.877 RESID 40 (Q): CB 32.329 32.329 30.476 1.853 RESID 40 (Q): H 7.724 7.724 7.932 -0.208 RESID 41 (T): N 113.435 113.435 115.655 -2.220 RESID 41 (T): HA 5.764 5.764 5.066 0.698 RESID 41 (T): C 174.484 174.484 174.199 0.285 RESID 41 (T): CA 62.769 62.769 60.454 2.315 RESID 41 (T): CB 75.116 75.116 71.435 3.681 RESID 41 (T): H 8.265 8.265 8.156 0.109 RESID 42 (Q): N 116.543 116.543 119.788 -3.245 RESID 42 (Q): HA 4.756 4.756 4.748 0.008 RESID 42 (Q): C 174.546 174.546 175.842 -1.296 RESID 42 (Q): CA 57.974 57.974 55.043 2.931 RESID 42 (Q): CB 35.238 35.238 31.532 3.706 RESID 42 (Q): H 9.228 9.228 8.165 1.063 RESID 43 (W): N 119.648 119.648 122.133 -2.485 RESID 43 (W): HA 4.946 4.946 4.785 0.161 RESID 43 (W): C 175.971 175.971 176.305 -0.334 RESID 43 (W): CA 61.706 61.706 59.265 2.441 RESID 43 (W): CB 33.726 33.726 30.225 3.501 RESID 43 (W): H 8.726 8.726 8.894 -0.168 RESID 44 (D): N 117.344 117.344 116.409 0.935 RESID 44 (D): HA 5.069 5.069 4.734 0.335 RESID 44 (D): CA 54.394 54.394 54.273 0.121 RESID 44 (D): CB 43.405 43.405 40.413 2.993 RESID 44 (D): H 7.834 7.834 7.937 -0.103 RESID 46 (P): HA 2.764 2.764 4.541 -1.777 RESID 46 (P): C 175.310 175.310 176.725 -1.415 RESID 46 (P): CA 63.603 63.603 62.790 0.813 RESID 46 (P): CB 33.170 33.170 32.309 0.860 RESID 47 (T): N 112.624 112.624 115.294 -2.670 RESID 47 (T): HA 4.196 4.196 4.366 -0.170 RESID 47 (T): C 174.020 174.020 174.760 -0.740 RESID 47 (T): CA 63.695 63.695 60.512 3.183 RESID 47 (T): CB 73.038 73.038 69.315 3.723 RESID 47 (T): H 7.706 7.706 8.537 -0.831 RESID 48 (W): N 123.454 123.454 118.343 5.111 RESID 48 (W): HA 4.414 4.414 4.246 0.168 RESID 48 (W): C 175.670 175.670 174.391 1.279 RESID 48 (W): CA 60.331 60.331 58.174 2.157 RESID 48 (W): CB 32.420 32.420 28.490 3.930 RESID 48 (W): H 8.398 8.398 8.122 0.276 RESID 49 (E): N 123.101 123.101 121.014 2.087 RESID 49 (E): HA 4.186 4.186 4.174 0.012 RESID 49 (E): C 175.615 175.615 175.238 0.377 RESID 49 (E): CA 59.014 59.014 57.697 1.317 RESID 49 (E): CB 33.457 33.457 29.422 4.035 RESID 49 (E): H 8.250 8.250 7.642 0.608 RESID 50 (S): N 118.220 118.220 116.095 2.125 RESID 50 (S): HA 4.225 4.225 4.815 -0.590 RESID 50 (S): CB 66.182 66.182 63.876 2.306 RESID 50 (S): H 8.234 8.234 7.961 0.273 RESID 51 (P): HA 4.311 4.311 4.589 -0.278 RESID 51 (P): C 177.390 177.390 177.496 -0.106 RESID 51 (P): CA 66.340 66.340 62.528 3.812 RESID 51 (P): CB 34.865 34.865 31.648 3.217 RESID 52 (G): N 109.096 109.096 109.682 -0.586 RESID 52 (G): C 173.834 173.834 172.921 0.913 RESID 52 (G): CA 47.930 47.930 45.900 2.030 RESID 52 (G): H 8.300 8.300 8.132 0.168 RESID 53 (D): N 120.491 120.491 122.443 -1.952 RESID 53 (D): HA 4.492 4.492 4.819 -0.327 RESID 53 (D): C 176.050 176.050 174.154 1.896 RESID 53 (D): CA 57.209 57.209 54.387 2.822 RESID 53 (D): CB 43.913 43.913 41.738 2.175 RESID 53 (D): H 8.161 8.161 7.795 0.366 RESID 54 (D): N 120.310 120.310 120.694 -0.384 RESID 54 (D): HA 4.482 4.482 4.832 -0.350 RESID 54 (D): C 175.814 175.814 173.917 1.897 RESID 54 (D): CA 57.116 57.116 52.591 4.525 RESID 54 (D): CB 43.804 43.804 44.573 -0.769 RESID 54 (D): H 8.278 8.278 7.911 0.367 RESID 55 (A): N 124.719 124.719 121.306 3.413 RESID 55 (A): HA 4.293 4.293 4.543 -0.250 RESID 55 (A): C 176.876 176.876 176.323 0.553 RESID 55 (A): CA 55.248 55.248 51.279 3.969 RESID 55 (A): CB 22.142 22.142 20.529 1.613 RESID 55 (A): H 8.112 8.112 8.182 -0.070 N HA C CA CB H RESID 11 (K): 3.943 -0.185 ----- 3.034 2.424 0.673 RESID 12 (P): ----- -0.296 1.291 3.330 1.657 ----- RESID 13 (K): 3.308 -0.571 0.144 4.308 0.012 0.275 RESID 14 (T): -3.069 -0.379 0.195 2.687 4.980 -0.289 RESID 15 (I): -1.151 0.083 -0.048 2.305 3.946 0.649 RESID 16 (V): -2.048 -0.007 0.262 2.098 3.802 -0.223 RESID 17 (L): -2.615 -0.301 ----- 3.186 1.982 0.385 RESID 19 (P): ----- 0.275 0.970 2.459 3.885 ----- RESID 20 (N): -4.045 -0.823 -2.347 4.773 -0.695 1.105 RESID 21 (W): -1.079 0.526 1.681 0.176 6.170 -1.487 RESID 22 (K): 7.612 -0.291 -0.787 2.021 5.234 1.573 RESID 23 (T): -1.050 -0.586 0.329 1.717 2.785 -0.662 RESID 24 (A): -0.615 -0.698 -1.550 2.274 1.879 -0.711 RESID 25 (R): -3.564 -0.015 ----- 1.580 3.909 -0.946 RESID 26 (D): 2.621 ----- ----- ----- ----- 0.822 RESID 27 (P): ----- ----- 0.927 3.354 3.245 ----- RESID 28 (E): -1.264 0.115 -0.967 2.388 3.893 -0.275 RESID 29 (G): 0.502 ----- 0.041 2.847 ----- 0.156 RESID 30 (K): 4.017 -0.347 1.199 5.385 1.675 1.134 RESID 31 (I): 2.169 0.265 0.486 2.871 2.561 -0.148 RESID 32 (Y): -0.615 0.050 -2.799 1.499 0.220 -0.619 RESID 33 (Y): -4.137 -0.214 1.968 3.862 1.532 0.140 RESID 34 (Y): -1.084 0.697 -2.253 2.375 3.497 0.861 RESID 35 (H): 3.886 -0.870 3.636 3.692 1.287 -1.059 RESID 36 (V): -5.295 -0.146 -0.717 1.182 2.737 -1.004 RESID 37 (I): 5.727 0.399 1.084 1.113 3.794 1.201 RESID 38 (T): 0.498 -0.492 3.133 4.311 1.926 1.291 RESID 39 (R): -4.051 -0.058 0.297 2.672 1.591 0.555 RESID 40 (Q): 3.774 -0.433 -0.437 4.877 1.853 -0.208 RESID 41 (T): -2.220 0.698 0.285 2.315 3.681 0.109 RESID 42 (Q): -3.245 0.008 -1.296 2.931 3.706 1.063 RESID 43 (W): -2.485 0.161 -0.334 2.441 3.501 -0.168 RESID 44 (D): 0.935 0.335 ----- 0.121 2.993 -0.103 RESID 46 (P): ----- -1.777 -1.415 0.813 0.860 ----- RESID 47 (T): -2.670 -0.170 -0.740 3.183 3.723 -0.831 RESID 48 (W): 5.111 0.168 1.279 2.157 3.930 0.276 RESID 49 (E): 2.087 0.012 0.377 1.317 4.035 0.608 RESID 50 (S): 2.125 -0.590 ----- ----- 2.306 0.273 RESID 51 (P): ----- -0.278 -0.106 3.812 3.217 ----- RESID 52 (G): -0.586 ----- 0.913 2.030 ----- 0.168 RESID 53 (D): -1.952 -0.327 1.896 2.822 2.175 0.366 RESID 54 (D): -0.384 -0.350 1.897 4.525 -0.769 0.367 RESID 55 (A): 3.413 -0.250 0.553 3.969 1.613 -0.070 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 38 Average Difference: -0.066 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 43 Average Difference: 0.134 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 1.400 ppm Count: 38 Average Difference: -0.255 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 2.949 ppm Count: 42 Average Difference: -2.691 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 3.081 ppm Count: 41 Average Difference: -2.692 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 38 Average Difference: -0.138 +/- 0.731 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.464 -0.045 RESID 10 (S): C 174.109 174.109 174.324 -0.215 RESID 10 (S): CA 61.047 61.047 58.697 2.350 RESID 10 (S): CB 66.907 66.907 63.608 3.299 RESID 11 (K): N 124.545 124.545 123.047 1.498 RESID 11 (K): HA 4.534 4.534 4.542 -0.008 RESID 11 (K): CA 57.191 57.191 54.385 2.806 RESID 11 (K): CB 35.262 35.262 32.080 3.182 RESID 11 (K): H 8.431 8.431 7.740 0.691 RESID 12 (P): HA 4.327 4.327 4.472 -0.145 RESID 12 (P): C 176.676 176.676 175.801 0.875 RESID 12 (P): CA 65.816 65.816 62.377 3.438 RESID 12 (P): CB 34.987 34.987 32.532 2.454 RESID 13 (K): N 122.272 122.272 117.644 4.628 RESID 13 (K): HA 4.220 4.220 4.184 0.036 RESID 13 (K): C 176.673 176.673 176.406 0.267 RESID 13 (K): CA 59.246 59.246 56.046 3.200 RESID 13 (K): CB 35.828 35.828 32.590 3.238 RESID 13 (K): H 8.465 8.465 8.065 0.400 RESID 14 (T): N 117.331 117.331 113.562 3.769 RESID 14 (T): HA 4.219 4.219 4.040 0.179 RESID 14 (T): C 173.874 173.874 173.993 -0.119 RESID 14 (T): CA 64.768 64.768 61.709 3.059 RESID 14 (T): CB 72.651 72.651 67.272 5.379 RESID 14 (T): H 8.140 8.140 8.313 -0.173 RESID 15 (I): N 124.956 124.956 124.944 0.012 RESID 15 (I): HA 4.066 4.066 3.921 0.145 RESID 15 (I): C 175.420 175.420 175.860 -0.440 RESID 15 (I): CA 63.826 63.826 61.410 2.416 RESID 15 (I): CB 41.706 41.706 38.395 3.311 RESID 15 (I): H 8.289 8.289 7.455 0.834 RESID 16 (V): N 127.336 127.336 127.806 -0.470 RESID 16 (V): HA 4.025 4.025 4.017 0.008 RESID 16 (V): C 175.400 175.400 175.975 -0.575 RESID 16 (V): CA 64.847 64.847 61.930 2.917 RESID 16 (V): CB 35.502 35.502 31.943 3.559 RESID 16 (V): H 8.197 8.197 8.162 0.035 RESID 17 (L): N 127.613 127.613 130.759 -3.146 RESID 17 (L): HA 4.462 4.462 4.671 -0.209 RESID 17 (L): CA 55.132 55.132 52.176 2.956 RESID 17 (L): CB 44.755 44.755 42.261 2.494 RESID 17 (L): H 8.435 8.435 8.173 0.262 RESID 19 (P): HA 4.312 4.312 4.154 0.158 RESID 19 (P): C 176.775 176.775 175.996 0.779 RESID 19 (P): CA 66.692 66.692 64.160 2.531 RESID 19 (P): CB 34.884 34.884 30.584 4.300 RESID 20 (N): N 111.502 111.502 114.629 -3.127 RESID 20 (N): HA 3.913 3.913 4.762 -0.849 RESID 20 (N): C 172.150 172.150 174.223 -2.073 RESID 20 (N): CA 57.945 57.945 53.790 4.155 RESID 20 (N): CB 39.728 39.728 40.786 -1.058 RESID 20 (N): H 8.502 8.502 7.604 0.898 RESID 21 (W): N 117.470 117.470 120.602 -3.132 RESID 21 (W): HA 5.004 5.004 4.370 0.634 RESID 21 (W): C 175.647 175.647 173.802 1.845 RESID 21 (W): CA 59.883 59.883 58.449 1.435 RESID 21 (W): CB 34.574 34.574 29.118 5.456 RESID 21 (W): H 7.338 7.338 8.879 -1.541 RESID 22 (K): N 121.420 121.420 115.140 6.280 RESID 22 (K): HA 4.513 4.513 4.249 0.264 RESID 22 (K): C 174.573 174.573 173.945 0.628 RESID 22 (K): CA 57.129 57.129 54.478 2.651 RESID 22 (K): CB 39.881 39.881 34.295 5.586 RESID 22 (K): H 9.028 9.028 7.327 1.701 RESID 23 (T): N 109.599 109.599 111.236 -1.637 RESID 23 (T): HA 4.955 4.955 5.006 -0.051 RESID 23 (T): C 173.380 173.380 174.075 -0.695 RESID 23 (T): CA 62.454 62.454 60.097 2.357 RESID 23 (T): CB 74.110 74.110 70.294 3.816 RESID 23 (T): H 7.792 7.792 8.103 -0.311 RESID 24 (A): N 125.966 125.966 127.504 -1.538 RESID 24 (A): HA 4.228 4.228 5.277 -1.049 RESID 24 (A): C 173.529 173.529 175.241 -1.712 RESID 24 (A): CA 53.587 53.587 51.088 2.499 RESID 24 (A): CB 24.835 24.835 22.545 2.290 RESID 24 (A): H 8.193 8.193 8.961 -0.768 RESID 25 (R): N 115.327 115.327 118.299 -2.972 RESID 25 (R): HA 5.163 5.163 5.087 0.076 RESID 25 (R): CA 56.797 56.797 54.760 2.037 RESID 25 (R): CB 36.306 36.306 32.550 3.756 RESID 25 (R): H 7.783 7.783 8.495 -0.712 RESID 26 (D): N 126.907 126.907 123.356 3.551 RESID 26 (D): H 9.220 9.220 8.405 0.815 RESID 27 (P): C 177.700 177.700 176.810 0.890 RESID 27 (P): CA 68.305 68.305 64.640 3.665 RESID 27 (P): CB 34.808 34.808 31.505 3.303 RESID 28 (E): N 115.072 115.072 116.867 -1.795 RESID 28 (E): HA 4.355 4.355 4.162 0.193 RESID 28 (E): C 176.678 176.678 177.791 -1.113 RESID 28 (E): CA 58.546 58.546 56.289 2.257 RESID 28 (E): CB 32.793 32.793 29.335 3.458 RESID 28 (E): H 7.982 7.982 7.927 0.055 RESID 29 (G): N 109.421 109.421 108.806 0.615 RESID 29 (G): C 174.255 174.255 173.811 0.444 RESID 29 (G): CA 48.155 48.155 44.933 3.222 RESID 29 (G): H 8.475 8.475 8.363 0.112 RESID 30 (K): N 124.700 124.700 121.059 3.641 RESID 30 (K): HA 4.285 4.285 4.490 -0.205 RESID 30 (K): C 176.457 176.457 174.902 1.555 RESID 30 (K): CA 59.603 59.603 53.843 5.760 RESID 30 (K): CB 35.501 35.501 33.293 2.208 RESID 30 (K): H 8.630 8.630 7.359 1.271 RESID 31 (I): N 125.775 125.775 123.746 2.029 RESID 31 (I): HA 4.550 4.550 4.427 0.123 RESID 31 (I): C 174.967 174.967 174.843 0.124 RESID 31 (I): CA 63.776 63.776 60.168 3.608 RESID 31 (I): CB 41.919 41.919 39.333 2.586 RESID 31 (I): H 8.377 8.377 8.470 -0.093 RESID 32 (Y): N 121.965 121.965 124.183 -2.218 RESID 32 (Y): HA 4.720 4.720 4.773 -0.053 RESID 32 (Y): C 171.148 171.148 173.870 -2.722 RESID 32 (Y): CA 58.217 58.217 56.931 1.286 RESID 32 (Y): CB 42.538 42.538 42.836 -0.298 RESID 32 (Y): H 8.529 8.529 9.306 -0.777 RESID 33 (Y): N 117.141 117.141 119.035 -1.894 RESID 33 (Y): HA 5.282 5.282 5.307 -0.025 RESID 33 (Y): C 175.004 175.004 174.023 0.981 RESID 33 (Y): CA 59.386 59.386 56.478 2.908 RESID 33 (Y): CB 44.418 44.418 42.946 1.472 RESID 33 (Y): H 8.674 8.674 8.855 -0.181 RESID 34 (Y): N 119.729 119.729 122.239 -2.510 RESID 34 (Y): HA 5.921 5.921 5.858 0.063 RESID 34 (Y): C 171.430 171.430 174.327 -2.897 RESID 34 (Y): CA 58.449 58.449 56.522 1.927 RESID 34 (Y): CB 45.584 45.584 41.778 3.807 RESID 34 (Y): H 9.237 9.237 8.679 0.558 RESID 35 (H): N 125.241 125.241 123.717 1.524 RESID 35 (H): HA 3.863 3.863 5.364 -1.501 RESID 35 (H): C 178.528 178.528 175.776 2.752 RESID 35 (H): CA 57.708 57.708 53.812 3.896 RESID 35 (H): CB 34.788 34.788 33.160 1.628 RESID 35 (H): H 7.800 7.800 9.044 -1.244 RESID 36 (V): N 121.804 121.804 127.049 -5.245 RESID 36 (V): HA 3.690 3.690 3.802 -0.112 RESID 36 (V): C 176.525 176.525 176.900 -0.375 RESID 36 (V): CA 67.349 67.349 66.081 1.268 RESID 36 (V): CB 34.703 34.703 31.668 3.035 RESID 36 (V): H 8.323 8.323 9.302 -0.979 RESID 37 (I): N 120.602 120.602 114.165 6.437 RESID 37 (I): HA 4.142 4.142 3.775 0.367 RESID 37 (I): C 178.200 178.200 177.212 0.988 RESID 37 (I): CA 65.413 65.413 64.041 1.372 RESID 37 (I): CB 41.169 41.169 37.578 3.591 RESID 37 (I): H 8.812 8.812 7.766 1.046 RESID 38 (T): N 111.961 111.961 108.201 3.760 RESID 38 (T): HA 3.944 3.944 4.469 -0.525 RESID 38 (T): C 176.563 176.563 174.664 1.899 RESID 38 (T): CA 65.915 65.915 61.250 4.665 RESID 38 (T): CB 72.316 72.316 70.775 1.541 RESID 38 (T): H 8.846 8.846 7.581 1.265 RESID 39 (R): N 113.592 113.592 117.435 -3.843 RESID 39 (R): HA 3.952 3.952 4.050 -0.098 RESID 39 (R): C 175.565 175.565 175.186 0.379 RESID 39 (R): CA 59.765 59.765 57.277 2.488 RESID 39 (R): CB 29.195 29.195 26.892 2.303 RESID 39 (R): H 7.983 7.983 7.896 0.087 RESID 40 (Q): N 120.454 120.454 116.186 4.268 RESID 40 (Q): HA 4.197 4.197 4.434 -0.237 RESID 40 (Q): C 174.508 174.508 175.318 -0.810 RESID 40 (Q): CA 59.608 59.608 55.962 3.646 RESID 40 (Q): CB 32.329 32.329 29.744 2.585 RESID 40 (Q): H 7.724 7.724 7.788 -0.064 RESID 41 (T): N 113.435 113.435 115.383 -1.948 RESID 41 (T): HA 5.764 5.764 5.368 0.396 RESID 41 (T): C 174.484 174.484 174.516 -0.032 RESID 41 (T): CA 62.769 62.769 60.164 2.605 RESID 41 (T): CB 75.116 75.116 70.761 4.355 RESID 41 (T): H 8.265 8.265 8.295 -0.030 RESID 42 (Q): N 116.543 116.543 121.011 -4.468 RESID 42 (Q): HA 4.756 4.756 4.768 -0.012 RESID 42 (Q): C 174.546 174.546 175.939 -1.393 RESID 42 (Q): CA 57.974 57.974 54.664 3.310 RESID 42 (Q): CB 35.238 35.238 31.124 4.114 RESID 42 (Q): H 9.228 9.228 8.594 0.634 RESID 43 (W): N 119.648 119.648 121.864 -2.216 RESID 43 (W): HA 4.946 4.946 4.859 0.087 RESID 43 (W): C 175.971 175.971 175.843 0.128 RESID 43 (W): CA 61.706 61.706 57.988 3.718 RESID 43 (W): CB 33.726 33.726 30.580 3.146 RESID 43 (W): H 8.726 8.726 8.648 0.078 RESID 44 (D): N 117.344 117.344 118.763 -1.419 RESID 44 (D): HA 5.069 5.069 5.060 0.009 RESID 44 (D): CA 54.394 54.394 50.979 3.415 RESID 44 (D): CB 43.405 43.405 42.596 0.809 RESID 44 (D): H 7.834 7.834 8.036 -0.202 RESID 46 (P): HA 2.764 2.764 4.628 -1.864 RESID 46 (P): C 175.310 175.310 176.257 -0.947 RESID 46 (P): CA 63.603 63.603 63.657 -0.054 RESID 46 (P): CB 33.170 33.170 32.630 0.540 RESID 47 (T): N 112.624 112.624 111.009 1.615 RESID 47 (T): HA 4.196 4.196 4.564 -0.368 RESID 47 (T): C 174.020 174.020 173.118 0.902 RESID 47 (T): CA 63.695 63.695 61.811 1.884 RESID 47 (T): CB 73.038 73.038 71.824 1.214 RESID 47 (T): H 7.706 7.706 7.613 0.093 RESID 48 (W): N 123.454 123.454 127.491 -4.037 RESID 48 (W): HA 4.414 4.414 4.378 0.036 RESID 48 (W): C 175.670 175.670 175.958 -0.288 RESID 48 (W): CA 60.331 60.331 59.924 0.407 RESID 48 (W): CB 32.420 32.420 30.300 2.120 RESID 48 (W): H 8.398 8.398 8.877 -0.479 RESID 49 (E): N 123.101 123.101 115.419 7.682 RESID 49 (E): HA 4.186 4.186 3.996 0.190 RESID 49 (E): C 175.615 175.615 175.643 -0.028 RESID 49 (E): CA 59.014 59.014 57.355 1.659 RESID 49 (E): CB 33.457 33.457 30.131 3.326 RESID 49 (E): H 8.250 8.250 8.308 -0.058 RESID 50 (S): N 118.220 118.220 112.700 5.520 RESID 50 (S): HA 4.225 4.225 4.260 -0.035 RESID 50 (S): CB 66.182 66.182 62.446 3.736 RESID 50 (S): H 8.234 8.234 8.161 0.073 RESID 51 (P): HA 4.311 4.311 4.449 -0.138 RESID 51 (P): C 177.390 177.390 177.401 -0.011 RESID 51 (P): CA 66.340 66.340 62.712 3.627 RESID 51 (P): CB 34.865 34.865 31.641 3.224 RESID 52 (G): N 109.096 109.096 109.379 -0.283 RESID 52 (G): C 173.834 173.834 173.529 0.305 RESID 52 (G): CA 47.930 47.930 45.653 2.277 RESID 52 (G): H 8.300 8.300 7.475 0.825 RESID 53 (D): N 120.491 120.491 120.284 0.207 RESID 53 (D): HA 4.492 4.492 4.711 -0.219 RESID 53 (D): C 176.050 176.050 175.132 0.918 RESID 53 (D): CA 57.209 57.209 53.732 3.477 RESID 53 (D): CB 43.913 43.913 42.072 1.841 RESID 53 (D): H 8.161 8.161 8.269 -0.108 RESID 54 (D): N 120.310 120.310 120.495 -0.185 RESID 54 (D): HA 4.482 4.482 4.547 -0.065 RESID 54 (D): C 175.814 175.814 175.365 0.449 RESID 54 (D): CA 57.116 57.116 55.832 1.284 RESID 54 (D): CB 43.804 43.804 41.504 2.300 RESID 54 (D): H 8.278 8.278 8.104 0.174 RESID 55 (A): N 124.719 124.719 120.619 4.100 RESID 55 (A): HA 4.293 4.293 4.498 -0.205 RESID 55 (A): C 176.876 176.876 175.623 1.253 RESID 55 (A): CA 55.248 55.248 52.145 3.103 RESID 55 (A): CB 22.142 22.142 20.467 1.675 RESID 55 (A): H 8.112 8.112 8.054 0.058 N HA C CA CB H RESID 11 (K): 1.498 -0.008 ----- 2.806 3.182 0.691 RESID 12 (P): ----- -0.145 0.875 3.438 2.454 ----- RESID 13 (K): 4.628 0.036 0.267 3.200 3.238 0.400 RESID 14 (T): 3.769 0.179 -0.119 3.059 5.379 -0.173 RESID 15 (I): 0.012 0.145 -0.440 2.416 3.311 0.834 RESID 16 (V): -0.470 0.008 -0.575 2.917 3.559 0.035 RESID 17 (L): -3.146 -0.209 ----- 2.956 2.494 0.262 RESID 19 (P): ----- 0.158 0.779 2.531 4.300 ----- RESID 20 (N): -3.127 -0.849 -2.073 4.155 -1.058 0.898 RESID 21 (W): -3.132 0.634 1.845 1.435 5.456 -1.541 RESID 22 (K): 6.280 0.264 0.628 2.651 5.586 1.701 RESID 23 (T): -1.637 -0.051 -0.695 2.357 3.816 -0.311 RESID 24 (A): -1.538 -1.049 -1.712 2.499 2.290 -0.768 RESID 25 (R): -2.972 0.076 ----- 2.037 3.756 -0.712 RESID 26 (D): 3.551 ----- ----- ----- ----- 0.815 RESID 27 (P): ----- ----- 0.890 3.665 3.303 ----- RESID 28 (E): -1.795 0.193 -1.113 2.257 3.458 0.055 RESID 29 (G): 0.615 ----- 0.444 3.222 ----- 0.112 RESID 30 (K): 3.641 -0.205 1.555 5.760 2.208 1.271 RESID 31 (I): 2.029 0.123 0.124 3.608 2.586 -0.093 RESID 32 (Y): -2.218 -0.053 -2.722 1.286 -0.298 -0.777 RESID 33 (Y): -1.894 -0.025 0.981 2.908 1.472 -0.181 RESID 34 (Y): -2.510 0.063 -2.897 1.927 3.807 0.558 RESID 35 (H): 1.524 -1.501 2.752 3.896 1.628 -1.244 RESID 36 (V): -5.245 -0.112 -0.375 1.268 3.035 -0.979 RESID 37 (I): 6.437 0.367 0.988 1.372 3.591 1.046 RESID 38 (T): 3.760 -0.525 1.899 4.665 1.541 1.265 RESID 39 (R): -3.843 -0.098 0.379 2.488 2.303 0.087 RESID 40 (Q): 4.268 -0.237 -0.810 3.646 2.585 -0.064 RESID 41 (T): -1.948 0.396 -0.032 2.605 4.355 -0.030 RESID 42 (Q): -4.468 -0.012 -1.393 3.310 4.114 0.634 RESID 43 (W): -2.216 0.087 0.128 3.718 3.146 0.078 RESID 44 (D): -1.419 0.009 ----- 3.415 0.809 -0.202 RESID 46 (P): ----- -1.864 -0.947 -0.054 0.540 ----- RESID 47 (T): 1.615 -0.368 0.902 1.884 1.214 0.093 RESID 48 (W): -4.037 0.036 -0.288 0.407 2.120 -0.479 RESID 49 (E): 7.682 0.190 -0.028 1.659 3.326 -0.058 RESID 50 (S): 5.520 -0.035 ----- ----- 3.736 0.073 RESID 51 (P): ----- -0.138 -0.011 3.627 3.224 ----- RESID 52 (G): -0.283 ----- 0.305 2.277 ----- 0.825 RESID 53 (D): 0.207 -0.219 0.918 3.477 1.841 -0.108 RESID 54 (D): -0.185 -0.065 0.449 1.284 2.300 0.174 RESID 55 (A): 4.100 -0.205 1.253 3.103 1.675 0.058 DATA CS_STAT_INFO N RMS: 3.417 ppm Count: 38 Average Difference: -0.344 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 43 Average Difference: 0.091 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 38 Average Difference: -0.050 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 2.915 ppm Count: 42 Average Difference: -2.702 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 3.126 ppm Count: 41 Average Difference: -2.797 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 38 Average Difference: -0.112 +/- 0.700 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.579 -0.160 RESID 10 (S): C 174.109 174.109 173.583 0.526 RESID 10 (S): CA 61.047 61.047 57.712 3.336 RESID 10 (S): CB 66.907 66.907 63.270 3.637 RESID 11 (K): N 124.545 124.545 126.381 -1.836 RESID 11 (K): HA 4.534 4.534 4.626 -0.092 RESID 11 (K): CA 57.191 57.191 54.266 2.925 RESID 11 (K): CB 35.262 35.262 32.787 2.475 RESID 11 (K): H 8.431 8.431 8.124 0.307 RESID 12 (P): HA 4.327 4.327 4.419 -0.092 RESID 12 (P): C 176.676 176.676 175.522 1.154 RESID 12 (P): CA 65.816 65.816 62.543 3.273 RESID 12 (P): CB 34.987 34.987 32.745 2.242 RESID 13 (K): N 122.272 122.272 119.832 2.440 RESID 13 (K): HA 4.220 4.220 4.272 -0.052 RESID 13 (K): C 176.673 176.673 175.641 1.032 RESID 13 (K): CA 59.246 59.246 55.208 4.038 RESID 13 (K): CB 35.828 35.828 33.127 2.701 RESID 13 (K): H 8.465 8.465 8.102 0.363 RESID 14 (T): N 117.331 117.331 113.620 3.711 RESID 14 (T): HA 4.219 4.219 4.123 0.096 RESID 14 (T): C 173.874 173.874 174.045 -0.171 RESID 14 (T): CA 64.768 64.768 61.773 2.995 RESID 14 (T): CB 72.651 72.651 67.643 5.008 RESID 14 (T): H 8.140 8.140 8.171 -0.031 RESID 15 (I): N 124.956 124.956 125.419 -0.463 RESID 15 (I): HA 4.066 4.066 4.219 -0.153 RESID 15 (I): C 175.420 175.420 175.564 -0.144 RESID 15 (I): CA 63.826 63.826 60.052 3.774 RESID 15 (I): CB 41.706 41.706 39.822 1.884 RESID 15 (I): H 8.289 8.289 7.561 0.728 RESID 16 (V): N 127.336 127.336 125.288 2.048 RESID 16 (V): HA 4.025 4.025 4.086 -0.061 RESID 16 (V): C 175.400 175.400 176.025 -0.625 RESID 16 (V): CA 64.847 64.847 61.597 3.250 RESID 16 (V): CB 35.502 35.502 31.934 3.568 RESID 16 (V): H 8.197 8.197 8.165 0.032 RESID 17 (L): N 127.613 127.613 130.139 -2.526 RESID 17 (L): HA 4.462 4.462 4.520 -0.058 RESID 17 (L): CA 55.132 55.132 52.702 2.430 RESID 17 (L): CB 44.755 44.755 41.829 2.926 RESID 17 (L): H 8.435 8.435 8.367 0.068 RESID 19 (P): HA 4.312 4.312 4.101 0.211 RESID 19 (P): C 176.775 176.775 175.963 0.812 RESID 19 (P): CA 66.692 66.692 64.319 2.373 RESID 19 (P): CB 34.884 34.884 30.329 4.555 RESID 20 (N): N 111.502 111.502 116.976 -5.474 RESID 20 (N): HA 3.913 3.913 4.771 -0.858 RESID 20 (N): C 172.150 172.150 174.229 -2.079 RESID 20 (N): CA 57.945 57.945 53.325 4.620 RESID 20 (N): CB 39.728 39.728 38.826 0.902 RESID 20 (N): H 8.502 8.502 7.758 0.744 RESID 21 (W): N 117.470 117.470 119.107 -1.637 RESID 21 (W): HA 5.004 5.004 4.758 0.246 RESID 21 (W): C 175.647 175.647 174.396 1.251 RESID 21 (W): CA 59.883 59.883 59.138 0.745 RESID 21 (W): CB 34.574 34.574 27.742 6.832 RESID 21 (W): H 7.338 7.338 8.837 -1.499 RESID 22 (K): N 121.420 121.420 115.563 5.857 RESID 22 (K): HA 4.513 4.513 4.793 -0.280 RESID 22 (K): C 174.573 174.573 174.925 -0.352 RESID 22 (K): CA 57.129 57.129 54.876 2.253 RESID 22 (K): CB 39.881 39.881 34.586 5.295 RESID 22 (K): H 9.028 9.028 7.395 1.633 RESID 23 (T): N 109.599 109.599 111.227 -1.628 RESID 23 (T): HA 4.955 4.955 5.067 -0.112 RESID 23 (T): C 173.380 173.380 174.002 -0.622 RESID 23 (T): CA 62.454 62.454 60.331 2.123 RESID 23 (T): CB 74.110 74.110 70.285 3.825 RESID 23 (T): H 7.792 7.792 8.378 -0.586 RESID 24 (A): N 125.966 125.966 127.076 -1.110 RESID 24 (A): HA 4.228 4.228 5.238 -1.010 RESID 24 (A): C 173.529 173.529 175.411 -1.882 RESID 24 (A): CA 53.587 53.587 51.065 2.522 RESID 24 (A): CB 24.835 24.835 22.540 2.295 RESID 24 (A): H 8.193 8.193 8.970 -0.777 RESID 25 (R): N 115.327 115.327 119.530 -4.203 RESID 25 (R): HA 5.163 5.163 4.972 0.191 RESID 25 (R): CA 56.797 56.797 54.754 2.043 RESID 25 (R): CB 36.306 36.306 31.774 4.532 RESID 25 (R): H 7.783 7.783 8.404 -0.621 RESID 26 (D): N 126.907 126.907 123.068 3.839 RESID 26 (D): H 9.220 9.220 8.763 0.457 RESID 27 (P): C 177.700 177.700 176.991 0.709 RESID 27 (P): CA 68.305 68.305 64.776 3.529 RESID 27 (P): CB 34.808 34.808 31.387 3.421 RESID 28 (E): N 115.072 115.072 117.345 -2.273 RESID 28 (E): HA 4.355 4.355 4.239 0.116 RESID 28 (E): C 176.678 176.678 177.854 -1.176 RESID 28 (E): CA 58.546 58.546 56.039 2.507 RESID 28 (E): CB 32.793 32.793 29.356 3.437 RESID 28 (E): H 7.982 7.982 7.946 0.036 RESID 29 (G): N 109.421 109.421 108.699 0.722 RESID 29 (G): C 174.255 174.255 173.390 0.865 RESID 29 (G): CA 48.155 48.155 44.852 3.303 RESID 29 (G): H 8.475 8.475 8.479 -0.004 RESID 30 (K): N 124.700 124.700 120.939 3.761 RESID 30 (K): HA 4.285 4.285 4.485 -0.200 RESID 30 (K): C 176.457 176.457 175.107 1.350 RESID 30 (K): CA 59.603 59.603 54.333 5.270 RESID 30 (K): CB 35.501 35.501 33.899 1.602 RESID 30 (K): H 8.630 8.630 7.338 1.292 RESID 31 (I): N 125.775 125.775 125.722 0.053 RESID 31 (I): HA 4.550 4.550 4.282 0.268 RESID 31 (I): C 174.967 174.967 174.611 0.356 RESID 31 (I): CA 63.776 63.776 60.573 3.203 RESID 31 (I): CB 41.919 41.919 39.131 2.788 RESID 31 (I): H 8.377 8.377 8.511 -0.134 RESID 32 (Y): N 121.965 121.965 123.518 -1.553 RESID 32 (Y): HA 4.720 4.720 4.692 0.028 RESID 32 (Y): C 171.148 171.148 174.077 -2.929 RESID 32 (Y): CA 58.217 58.217 56.888 1.329 RESID 32 (Y): CB 42.538 42.538 42.791 -0.253 RESID 32 (Y): H 8.529 8.529 9.110 -0.581 RESID 33 (Y): N 117.141 117.141 118.524 -1.383 RESID 33 (Y): HA 5.282 5.282 5.194 0.088 RESID 33 (Y): C 175.004 175.004 174.235 0.769 RESID 33 (Y): CA 59.386 59.386 56.591 2.795 RESID 33 (Y): CB 44.418 44.418 42.710 1.708 RESID 33 (Y): H 8.674 8.674 8.703 -0.029 RESID 34 (Y): N 119.729 119.729 119.414 0.315 RESID 34 (Y): HA 5.921 5.921 5.531 0.390 RESID 34 (Y): C 171.430 171.430 174.794 -3.364 RESID 34 (Y): CA 58.449 58.449 56.175 2.274 RESID 34 (Y): CB 45.584 45.584 42.681 2.903 RESID 34 (Y): H 9.237 9.237 9.202 0.035 RESID 35 (H): N 125.241 125.241 120.106 5.135 RESID 35 (H): HA 3.863 3.863 5.116 -1.253 RESID 35 (H): C 178.528 178.528 175.710 2.818 RESID 35 (H): CA 57.708 57.708 54.602 3.106 RESID 35 (H): CB 34.788 34.788 33.075 1.713 RESID 35 (H): H 7.800 7.800 8.866 -1.066 RESID 36 (V): N 121.804 121.804 124.460 -2.656 RESID 36 (V): HA 3.690 3.690 3.713 -0.023 RESID 36 (V): C 176.525 176.525 177.361 -0.836 RESID 36 (V): CA 67.349 67.349 65.749 1.600 RESID 36 (V): CB 34.703 34.703 31.837 2.866 RESID 36 (V): H 8.323 8.323 9.052 -0.729 RESID 37 (I): N 120.602 120.602 113.926 6.676 RESID 37 (I): HA 4.142 4.142 3.827 0.315 RESID 37 (I): C 178.200 178.200 176.950 1.250 RESID 37 (I): CA 65.413 65.413 63.892 1.521 RESID 37 (I): CB 41.169 41.169 37.833 3.336 RESID 37 (I): H 8.812 8.812 7.728 1.084 RESID 38 (T): N 111.961 111.961 108.291 3.670 RESID 38 (T): HA 3.944 3.944 4.456 -0.512 RESID 38 (T): C 176.563 176.563 174.670 1.893 RESID 38 (T): CA 65.915 65.915 61.311 4.604 RESID 38 (T): CB 72.316 72.316 70.918 1.399 RESID 38 (T): H 8.846 8.846 7.654 1.192 RESID 39 (R): N 113.592 113.592 117.177 -3.585 RESID 39 (R): HA 3.952 3.952 3.996 -0.044 RESID 39 (R): C 175.565 175.565 175.328 0.237 RESID 39 (R): CA 59.765 59.765 57.173 2.592 RESID 39 (R): CB 29.195 29.195 26.687 2.508 RESID 39 (R): H 7.983 7.983 7.791 0.192 RESID 40 (Q): N 120.454 120.454 117.018 3.436 RESID 40 (Q): HA 4.197 4.197 4.395 -0.198 RESID 40 (Q): C 174.508 174.508 175.114 -0.606 RESID 40 (Q): CA 59.608 59.608 55.870 3.737 RESID 40 (Q): CB 32.329 32.329 29.676 2.653 RESID 40 (Q): H 7.724 7.724 7.835 -0.111 RESID 41 (T): N 113.435 113.435 115.065 -1.630 RESID 41 (T): HA 5.764 5.764 5.024 0.740 RESID 41 (T): C 174.484 174.484 173.979 0.505 RESID 41 (T): CA 62.769 62.769 60.194 2.575 RESID 41 (T): CB 75.116 75.116 70.862 4.254 RESID 41 (T): H 8.265 8.265 8.146 0.119 RESID 42 (Q): N 116.543 116.543 119.694 -3.151 RESID 42 (Q): HA 4.756 4.756 4.396 0.360 RESID 42 (Q): C 174.546 174.546 175.832 -1.286 RESID 42 (Q): CA 57.974 57.974 54.668 3.306 RESID 42 (Q): CB 35.238 35.238 31.841 3.397 RESID 42 (Q): H 9.228 9.228 8.215 1.013 RESID 43 (W): N 119.648 119.648 121.759 -2.111 RESID 43 (W): HA 4.946 4.946 4.976 -0.030 RESID 43 (W): C 175.971 175.971 175.952 0.019 RESID 43 (W): CA 61.706 61.706 57.766 3.940 RESID 43 (W): CB 33.726 33.726 30.415 3.311 RESID 43 (W): H 8.726 8.726 8.808 -0.082 RESID 44 (D): N 117.344 117.344 119.914 -2.570 RESID 44 (D): HA 5.069 5.069 4.725 0.344 RESID 44 (D): CA 54.394 54.394 52.379 2.015 RESID 44 (D): CB 43.405 43.405 42.035 1.370 RESID 44 (D): H 7.834 7.834 8.044 -0.210 RESID 46 (P): HA 2.764 2.764 4.586 -1.822 RESID 46 (P): C 175.310 175.310 176.047 -0.737 RESID 46 (P): CA 63.603 63.603 63.446 0.158 RESID 46 (P): CB 33.170 33.170 33.155 0.015 RESID 47 (T): N 112.624 112.624 110.206 2.418 RESID 47 (T): HA 4.196 4.196 4.561 -0.365 RESID 47 (T): C 174.020 174.020 174.380 -0.360 RESID 47 (T): CA 63.695 63.695 61.206 2.489 RESID 47 (T): CB 73.038 73.038 70.307 2.731 RESID 47 (T): H 7.706 7.706 7.803 -0.097 RESID 48 (W): N 123.454 123.454 126.124 -2.670 RESID 48 (W): HA 4.414 4.414 4.402 0.012 RESID 48 (W): C 175.670 175.670 174.587 1.083 RESID 48 (W): CA 60.331 60.331 58.129 2.202 RESID 48 (W): CB 32.420 32.420 30.326 2.095 RESID 48 (W): H 8.398 8.398 8.886 -0.488 RESID 49 (E): N 123.101 123.101 116.843 6.258 RESID 49 (E): HA 4.186 4.186 4.303 -0.117 RESID 49 (E): C 175.615 175.615 174.629 0.986 RESID 49 (E): CA 59.014 59.014 55.341 3.673 RESID 49 (E): CB 33.457 33.457 30.643 2.814 RESID 49 (E): H 8.250 8.250 7.712 0.538 RESID 50 (S): N 118.220 118.220 116.359 1.861 RESID 50 (S): HA 4.225 4.225 4.818 -0.593 RESID 50 (S): CB 66.182 66.182 64.201 1.981 RESID 50 (S): H 8.234 8.234 8.084 0.150 RESID 51 (P): HA 4.311 4.311 4.511 -0.200 RESID 51 (P): C 177.390 177.390 177.466 -0.076 RESID 51 (P): CA 66.340 66.340 62.607 3.733 RESID 51 (P): CB 34.865 34.865 31.488 3.377 RESID 52 (G): N 109.096 109.096 109.329 -0.233 RESID 52 (G): C 173.834 173.834 173.038 0.796 RESID 52 (G): CA 47.930 47.930 45.366 2.564 RESID 52 (G): H 8.300 8.300 7.995 0.305 RESID 53 (D): N 120.491 120.491 121.316 -0.825 RESID 53 (D): HA 4.492 4.492 4.852 -0.360 RESID 53 (D): C 176.050 176.050 173.677 2.373 RESID 53 (D): CA 57.209 57.209 54.517 2.692 RESID 53 (D): CB 43.913 43.913 41.158 2.755 RESID 53 (D): H 8.161 8.161 7.812 0.349 RESID 54 (D): N 120.310 120.310 123.687 -3.377 RESID 54 (D): HA 4.482 4.482 4.781 -0.299 RESID 54 (D): C 175.814 175.814 176.439 -0.625 RESID 54 (D): CA 57.116 57.116 53.311 3.805 RESID 54 (D): CB 43.804 43.804 42.175 1.629 RESID 54 (D): H 8.278 8.278 8.092 0.186 RESID 55 (A): N 124.719 124.719 121.678 3.041 RESID 55 (A): HA 4.293 4.293 4.200 0.093 RESID 55 (A): C 176.876 176.876 177.582 -0.706 RESID 55 (A): CA 55.248 55.248 53.834 1.414 RESID 55 (A): CB 22.142 22.142 19.274 2.868 RESID 55 (A): H 8.112 8.112 8.509 -0.397 N HA C CA CB H RESID 11 (K): -1.836 -0.092 ----- 2.925 2.475 0.307 RESID 12 (P): ----- -0.092 1.154 3.273 2.242 ----- RESID 13 (K): 2.440 -0.052 1.032 4.038 2.701 0.363 RESID 14 (T): 3.711 0.096 -0.171 2.995 5.008 -0.031 RESID 15 (I): -0.463 -0.153 -0.144 3.774 1.884 0.728 RESID 16 (V): 2.048 -0.061 -0.625 3.250 3.568 0.032 RESID 17 (L): -2.526 -0.058 ----- 2.430 2.926 0.068 RESID 19 (P): ----- 0.211 0.812 2.373 4.555 ----- RESID 20 (N): -5.474 -0.858 -2.079 4.620 0.902 0.744 RESID 21 (W): -1.637 0.246 1.251 0.745 6.832 -1.499 RESID 22 (K): 5.857 -0.280 -0.352 2.253 5.295 1.633 RESID 23 (T): -1.628 -0.112 -0.622 2.123 3.825 -0.586 RESID 24 (A): -1.110 -1.010 -1.882 2.522 2.295 -0.777 RESID 25 (R): -4.203 0.191 ----- 2.043 4.532 -0.621 RESID 26 (D): 3.839 ----- ----- ----- ----- 0.457 RESID 27 (P): ----- ----- 0.709 3.529 3.421 ----- RESID 28 (E): -2.273 0.116 -1.176 2.507 3.437 0.036 RESID 29 (G): 0.722 ----- 0.865 3.303 ----- -0.004 RESID 30 (K): 3.761 -0.200 1.350 5.270 1.602 1.292 RESID 31 (I): 0.053 0.268 0.356 3.203 2.788 -0.134 RESID 32 (Y): -1.553 0.028 -2.929 1.329 -0.253 -0.581 RESID 33 (Y): -1.383 0.088 0.769 2.795 1.708 -0.029 RESID 34 (Y): 0.315 0.390 -3.364 2.274 2.903 0.035 RESID 35 (H): 5.135 -1.253 2.818 3.106 1.713 -1.066 RESID 36 (V): -2.656 -0.023 -0.836 1.600 2.866 -0.729 RESID 37 (I): 6.676 0.315 1.250 1.521 3.336 1.084 RESID 38 (T): 3.670 -0.512 1.893 4.604 1.399 1.192 RESID 39 (R): -3.585 -0.044 0.237 2.592 2.508 0.192 RESID 40 (Q): 3.436 -0.198 -0.606 3.737 2.653 -0.111 RESID 41 (T): -1.630 0.740 0.505 2.575 4.254 0.119 RESID 42 (Q): -3.151 0.360 -1.286 3.306 3.397 1.013 RESID 43 (W): -2.111 -0.030 0.019 3.940 3.311 -0.082 RESID 44 (D): -2.570 0.344 ----- 2.015 1.370 -0.210 RESID 46 (P): ----- -1.822 -0.737 0.158 0.015 ----- RESID 47 (T): 2.418 -0.365 -0.360 2.489 2.731 -0.097 RESID 48 (W): -2.670 0.012 1.083 2.202 2.095 -0.488 RESID 49 (E): 6.258 -0.117 0.986 3.673 2.814 0.538 RESID 50 (S): 1.861 -0.593 ----- ----- 1.981 0.150 RESID 51 (P): ----- -0.200 -0.076 3.733 3.377 ----- RESID 52 (G): -0.233 ----- 0.796 2.564 ----- 0.305 RESID 53 (D): -0.825 -0.360 2.373 2.692 2.755 0.349 RESID 54 (D): -3.377 -0.299 -0.625 3.805 1.629 0.186 RESID 55 (A): 3.041 0.093 -0.706 1.414 2.868 -0.397 DATA CS_STAT_INFO N RMS: 3.154 ppm Count: 38 Average Difference: -0.220 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 43 Average Difference: 0.099 +/- 0.476 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 38 Average Difference: -0.058 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 3.003 ppm Count: 42 Average Difference: -2.825 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 3.112 ppm Count: 41 Average Difference: -2.813 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 38 Average Difference: -0.089 +/- 0.655 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.557 -0.138 RESID 10 (S): C 174.109 174.109 174.568 -0.459 RESID 10 (S): CA 61.047 61.047 58.500 2.547 RESID 10 (S): CB 66.907 66.907 63.873 3.034 RESID 11 (K): N 124.545 124.545 122.480 2.065 RESID 11 (K): HA 4.534 4.534 4.487 0.047 RESID 11 (K): CA 57.191 57.191 54.797 2.394 RESID 11 (K): CB 35.262 35.262 32.295 2.966 RESID 11 (K): H 8.431 8.431 7.834 0.597 RESID 12 (P): HA 4.327 4.327 4.426 -0.099 RESID 12 (P): C 176.676 176.676 175.959 0.717 RESID 12 (P): CA 65.816 65.816 62.346 3.470 RESID 12 (P): CB 34.987 34.987 32.846 2.141 RESID 13 (K): N 122.272 122.272 119.823 2.449 RESID 13 (K): HA 4.220 4.220 4.614 -0.394 RESID 13 (K): C 176.673 176.673 175.926 0.747 RESID 13 (K): CA 59.246 59.246 53.786 5.460 RESID 13 (K): CB 35.828 35.828 34.719 1.109 RESID 13 (K): H 8.465 8.465 8.045 0.420 RESID 14 (T): N 117.331 117.331 113.835 3.496 RESID 14 (T): HA 4.219 4.219 4.084 0.135 RESID 14 (T): C 173.874 173.874 174.079 -0.205 RESID 14 (T): CA 64.768 64.768 61.708 3.060 RESID 14 (T): CB 72.651 72.651 66.922 5.729 RESID 14 (T): H 8.140 8.140 8.243 -0.103 RESID 15 (I): N 124.956 124.956 124.431 0.525 RESID 15 (I): HA 4.066 4.066 4.192 -0.126 RESID 15 (I): C 175.420 175.420 175.388 0.032 RESID 15 (I): CA 63.826 63.826 60.321 3.505 RESID 15 (I): CB 41.706 41.706 38.988 2.718 RESID 15 (I): H 8.289 8.289 7.466 0.823 RESID 16 (V): N 127.336 127.336 128.070 -0.734 RESID 16 (V): HA 4.025 4.025 4.032 -0.007 RESID 16 (V): C 175.400 175.400 175.454 -0.054 RESID 16 (V): CA 64.847 64.847 61.564 3.283 RESID 16 (V): CB 35.502 35.502 32.011 3.490 RESID 16 (V): H 8.197 8.197 8.289 -0.092 RESID 17 (L): N 127.613 127.613 130.236 -2.623 RESID 17 (L): HA 4.462 4.462 4.382 0.080 RESID 17 (L): CA 55.132 55.132 53.654 1.478 RESID 17 (L): CB 44.755 44.755 41.118 3.637 RESID 17 (L): H 8.435 8.435 8.119 0.316 RESID 19 (P): HA 4.312 4.312 4.535 -0.223 RESID 19 (P): C 176.775 176.775 175.680 1.095 RESID 19 (P): CA 66.692 66.692 63.963 2.729 RESID 19 (P): CB 34.884 34.884 33.489 1.395 RESID 20 (N): N 111.502 111.502 115.951 -4.449 RESID 20 (N): HA 3.913 3.913 4.841 -0.928 RESID 20 (N): C 172.150 172.150 174.807 -2.657 RESID 20 (N): CA 57.945 57.945 51.922 6.023 RESID 20 (N): CB 39.728 39.728 39.450 0.278 RESID 20 (N): H 8.502 8.502 7.813 0.689 RESID 21 (W): N 117.470 117.470 118.301 -0.831 RESID 21 (W): HA 5.004 5.004 4.262 0.742 RESID 21 (W): C 175.647 175.647 174.475 1.172 RESID 21 (W): CA 59.883 59.883 58.193 1.690 RESID 21 (W): CB 34.574 34.574 27.902 6.672 RESID 21 (W): H 7.338 7.338 8.876 -1.538 RESID 22 (K): N 121.420 121.420 114.148 7.272 RESID 22 (K): HA 4.513 4.513 4.601 -0.088 RESID 22 (K): C 174.573 174.573 173.929 0.644 RESID 22 (K): CA 57.129 57.129 54.528 2.601 RESID 22 (K): CB 39.881 39.881 35.250 4.631 RESID 22 (K): H 9.028 9.028 7.777 1.251 RESID 23 (T): N 109.599 109.599 111.750 -2.151 RESID 23 (T): HA 4.955 4.955 4.765 0.190 RESID 23 (T): C 173.380 173.380 173.618 -0.238 RESID 23 (T): CA 62.454 62.454 60.117 2.337 RESID 23 (T): CB 74.110 74.110 70.368 3.742 RESID 23 (T): H 7.792 7.792 8.292 -0.500 RESID 24 (A): N 125.966 125.966 127.343 -1.377 RESID 24 (A): HA 4.228 4.228 4.903 -0.675 RESID 24 (A): C 173.529 173.529 174.967 -1.438 RESID 24 (A): CA 53.587 53.587 51.651 1.936 RESID 24 (A): CB 24.835 24.835 22.407 2.428 RESID 24 (A): H 8.193 8.193 9.011 -0.818 RESID 25 (R): N 115.327 115.327 120.291 -4.964 RESID 25 (R): HA 5.163 5.163 5.205 -0.042 RESID 25 (R): CA 56.797 56.797 54.911 1.885 RESID 25 (R): CB 36.306 36.306 33.359 2.947 RESID 25 (R): H 7.783 7.783 8.569 -0.786 RESID 26 (D): N 126.907 126.907 123.135 3.772 RESID 26 (D): H 9.220 9.220 8.844 0.376 RESID 27 (P): C 177.700 177.700 176.812 0.888 RESID 27 (P): CA 68.305 68.305 64.830 3.475 RESID 27 (P): CB 34.808 34.808 31.439 3.369 RESID 28 (E): N 115.072 115.072 116.614 -1.542 RESID 28 (E): HA 4.355 4.355 4.266 0.089 RESID 28 (E): C 176.678 176.678 177.672 -0.994 RESID 28 (E): CA 58.546 58.546 56.075 2.471 RESID 28 (E): CB 32.793 32.793 29.317 3.476 RESID 28 (E): H 7.982 7.982 8.099 -0.117 RESID 29 (G): N 109.421 109.421 108.777 0.644 RESID 29 (G): C 174.255 174.255 173.725 0.530 RESID 29 (G): CA 48.155 48.155 44.799 3.356 RESID 29 (G): H 8.475 8.475 8.469 0.006 RESID 30 (K): N 124.700 124.700 120.849 3.851 RESID 30 (K): HA 4.285 4.285 4.504 -0.219 RESID 30 (K): C 176.457 176.457 175.092 1.365 RESID 30 (K): CA 59.603 59.603 54.719 4.884 RESID 30 (K): CB 35.501 35.501 34.236 1.266 RESID 30 (K): H 8.630 8.630 7.487 1.143 RESID 31 (I): N 125.775 125.775 124.162 1.613 RESID 31 (I): HA 4.550 4.550 4.455 0.095 RESID 31 (I): C 174.967 174.967 175.021 -0.054 RESID 31 (I): CA 63.776 63.776 60.065 3.711 RESID 31 (I): CB 41.919 41.919 39.387 2.532 RESID 31 (I): H 8.377 8.377 8.362 0.015 RESID 32 (Y): N 121.965 121.965 124.479 -2.514 RESID 32 (Y): HA 4.720 4.720 4.671 0.049 RESID 32 (Y): C 171.148 171.148 173.847 -2.699 RESID 32 (Y): CA 58.217 58.217 57.020 1.197 RESID 32 (Y): CB 42.538 42.538 42.821 -0.283 RESID 32 (Y): H 8.529 8.529 9.245 -0.716 RESID 33 (Y): N 117.141 117.141 118.758 -1.617 RESID 33 (Y): HA 5.282 5.282 5.321 -0.039 RESID 33 (Y): C 175.004 175.004 173.816 1.188 RESID 33 (Y): CA 59.386 59.386 56.358 3.028 RESID 33 (Y): CB 44.418 44.418 42.992 1.426 RESID 33 (Y): H 8.674 8.674 9.036 -0.362 RESID 34 (Y): N 119.729 119.729 120.514 -0.785 RESID 34 (Y): HA 5.921 5.921 5.587 0.334 RESID 34 (Y): C 171.430 171.430 175.173 -3.743 RESID 34 (Y): CA 58.449 58.449 56.646 1.803 RESID 34 (Y): CB 45.584 45.584 42.460 3.124 RESID 34 (Y): H 9.237 9.237 9.433 -0.196 RESID 35 (H): N 125.241 125.241 122.129 3.112 RESID 35 (H): HA 3.863 3.863 5.278 -1.415 RESID 35 (H): C 178.528 178.528 175.487 3.041 RESID 35 (H): CA 57.708 57.708 54.685 3.023 RESID 35 (H): CB 34.788 34.788 32.883 1.905 RESID 35 (H): H 7.800 7.800 9.457 -1.657 RESID 36 (V): N 121.804 121.804 125.769 -3.965 RESID 36 (V): HA 3.690 3.690 3.779 -0.089 RESID 36 (V): C 176.525 176.525 177.240 -0.715 RESID 36 (V): CA 67.349 67.349 65.921 1.428 RESID 36 (V): CB 34.703 34.703 31.748 2.955 RESID 36 (V): H 8.323 8.323 9.260 -0.937 RESID 37 (I): N 120.602 120.602 115.947 4.655 RESID 37 (I): HA 4.142 4.142 3.775 0.367 RESID 37 (I): C 178.200 178.200 177.106 1.094 RESID 37 (I): CA 65.413 65.413 64.278 1.135 RESID 37 (I): CB 41.169 41.169 37.740 3.429 RESID 37 (I): H 8.812 8.812 8.041 0.771 RESID 38 (T): N 111.961 111.961 108.841 3.120 RESID 38 (T): HA 3.944 3.944 4.427 -0.483 RESID 38 (T): C 176.563 176.563 173.853 2.710 RESID 38 (T): CA 65.915 65.915 60.933 4.982 RESID 38 (T): CB 72.316 72.316 70.745 1.571 RESID 38 (T): H 8.846 8.846 7.822 1.024 RESID 39 (R): N 113.592 113.592 117.437 -3.845 RESID 39 (R): HA 3.952 3.952 4.069 -0.117 RESID 39 (R): C 175.565 175.565 175.417 0.148 RESID 39 (R): CA 59.765 59.765 57.216 2.549 RESID 39 (R): CB 29.195 29.195 27.268 1.927 RESID 39 (R): H 7.983 7.983 7.460 0.523 RESID 40 (Q): N 120.454 120.454 116.755 3.699 RESID 40 (Q): HA 4.197 4.197 4.628 -0.431 RESID 40 (Q): C 174.508 174.508 175.384 -0.876 RESID 40 (Q): CA 59.608 59.608 54.867 4.741 RESID 40 (Q): CB 32.329 32.329 30.374 1.955 RESID 40 (Q): H 7.724 7.724 8.075 -0.351 RESID 41 (T): N 113.435 113.435 116.039 -2.604 RESID 41 (T): HA 5.764 5.764 5.268 0.496 RESID 41 (T): C 174.484 174.484 174.853 -0.369 RESID 41 (T): CA 62.769 62.769 60.635 2.134 RESID 41 (T): CB 75.116 75.116 71.327 3.789 RESID 41 (T): H 8.265 8.265 8.359 -0.094 RESID 42 (Q): N 116.543 116.543 122.161 -5.618 RESID 42 (Q): HA 4.756 4.756 4.773 -0.017 RESID 42 (Q): C 174.546 174.546 176.208 -1.662 RESID 42 (Q): CA 57.974 57.974 54.474 3.500 RESID 42 (Q): CB 35.238 35.238 30.373 4.865 RESID 42 (Q): H 9.228 9.228 8.279 0.949 RESID 43 (W): N 119.648 119.648 122.323 -2.675 RESID 43 (W): HA 4.946 4.946 4.720 0.226 RESID 43 (W): C 175.971 175.971 175.524 0.447 RESID 43 (W): CA 61.706 61.706 57.463 4.243 RESID 43 (W): CB 33.726 33.726 30.362 3.364 RESID 43 (W): H 8.726 8.726 8.573 0.153 RESID 44 (D): N 117.344 117.344 120.311 -2.967 RESID 44 (D): HA 5.069 5.069 4.776 0.293 RESID 44 (D): CA 54.394 54.394 51.565 2.829 RESID 44 (D): CB 43.405 43.405 41.626 1.779 RESID 44 (D): H 7.834 7.834 7.976 -0.142 RESID 46 (P): HA 2.764 2.764 4.542 -1.778 RESID 46 (P): C 175.310 175.310 176.227 -0.917 RESID 46 (P): CA 63.603 63.603 63.523 0.080 RESID 46 (P): CB 33.170 33.170 33.332 -0.162 RESID 47 (T): N 112.624 112.624 109.842 2.782 RESID 47 (T): HA 4.196 4.196 4.598 -0.402 RESID 47 (T): C 174.020 174.020 173.503 0.517 RESID 47 (T): CA 63.695 63.695 60.873 2.822 RESID 47 (T): CB 73.038 73.038 70.364 2.674 RESID 47 (T): H 7.706 7.706 7.773 -0.067 RESID 48 (W): N 123.454 123.454 125.987 -2.533 RESID 48 (W): HA 4.414 4.414 4.518 -0.104 RESID 48 (W): C 175.670 175.670 175.917 -0.247 RESID 48 (W): CA 60.331 60.331 59.234 1.097 RESID 48 (W): CB 32.420 32.420 30.020 2.400 RESID 48 (W): H 8.398 8.398 8.809 -0.411 RESID 49 (E): N 123.101 123.101 117.580 5.521 RESID 49 (E): HA 4.186 4.186 4.353 -0.167 RESID 49 (E): C 175.615 175.615 175.336 0.279 RESID 49 (E): CA 59.014 59.014 54.550 4.464 RESID 49 (E): CB 33.457 33.457 31.216 2.241 RESID 49 (E): H 8.250 8.250 7.856 0.394 RESID 50 (S): N 118.220 118.220 112.858 5.362 RESID 50 (S): HA 4.225 4.225 4.770 -0.545 RESID 50 (S): CB 66.182 66.182 64.313 1.869 RESID 50 (S): H 8.234 8.234 7.782 0.452 RESID 51 (P): HA 4.311 4.311 4.574 -0.263 RESID 51 (P): C 177.390 177.390 177.472 -0.082 RESID 51 (P): CA 66.340 66.340 62.709 3.631 RESID 51 (P): CB 34.865 34.865 31.760 3.105 RESID 52 (G): N 109.096 109.096 109.338 -0.242 RESID 52 (G): C 173.834 173.834 173.194 0.640 RESID 52 (G): CA 47.930 47.930 45.450 2.480 RESID 52 (G): H 8.300 8.300 7.899 0.401 RESID 53 (D): N 120.491 120.491 122.379 -1.888 RESID 53 (D): HA 4.492 4.492 4.781 -0.289 RESID 53 (D): C 176.050 176.050 174.000 2.050 RESID 53 (D): CA 57.209 57.209 54.746 2.463 RESID 53 (D): CB 43.913 43.913 41.809 2.104 RESID 53 (D): H 8.161 8.161 7.923 0.238 RESID 54 (D): N 120.310 120.310 124.705 -4.395 RESID 54 (D): HA 4.482 4.482 4.805 -0.323 RESID 54 (D): C 175.814 175.814 176.656 -0.842 RESID 54 (D): CA 57.116 57.116 54.306 2.810 RESID 54 (D): CB 43.804 43.804 41.773 2.031 RESID 54 (D): H 8.278 8.278 8.162 0.116 RESID 55 (A): N 124.719 124.719 127.701 -2.982 RESID 55 (A): HA 4.293 4.293 3.979 0.314 RESID 55 (A): C 176.876 176.876 177.487 -0.611 RESID 55 (A): CA 55.248 55.248 53.882 1.366 RESID 55 (A): CB 22.142 22.142 17.671 4.471 RESID 55 (A): H 8.112 8.112 8.703 -0.591 N HA C CA CB H RESID 11 (K): 2.065 0.047 ----- 2.394 2.966 0.597 RESID 12 (P): ----- -0.099 0.717 3.470 2.141 ----- RESID 13 (K): 2.449 -0.394 0.747 5.460 1.109 0.420 RESID 14 (T): 3.496 0.135 -0.205 3.060 5.729 -0.103 RESID 15 (I): 0.525 -0.126 0.032 3.505 2.718 0.823 RESID 16 (V): -0.734 -0.007 -0.054 3.283 3.490 -0.092 RESID 17 (L): -2.623 0.080 ----- 1.478 3.637 0.316 RESID 19 (P): ----- -0.223 1.095 2.729 1.395 ----- RESID 20 (N): -4.449 -0.928 -2.657 6.023 0.278 0.689 RESID 21 (W): -0.831 0.742 1.172 1.690 6.672 -1.538 RESID 22 (K): 7.272 -0.088 0.644 2.601 4.631 1.251 RESID 23 (T): -2.151 0.190 -0.238 2.337 3.742 -0.500 RESID 24 (A): -1.377 -0.675 -1.438 1.936 2.428 -0.818 RESID 25 (R): -4.964 -0.042 ----- 1.885 2.947 -0.786 RESID 26 (D): 3.772 ----- ----- ----- ----- 0.376 RESID 27 (P): ----- ----- 0.888 3.475 3.369 ----- RESID 28 (E): -1.542 0.089 -0.994 2.471 3.476 -0.117 RESID 29 (G): 0.644 ----- 0.530 3.356 ----- 0.006 RESID 30 (K): 3.851 -0.219 1.365 4.884 1.266 1.143 RESID 31 (I): 1.613 0.095 -0.054 3.711 2.532 0.015 RESID 32 (Y): -2.514 0.049 -2.699 1.197 -0.283 -0.716 RESID 33 (Y): -1.617 -0.039 1.188 3.028 1.426 -0.362 RESID 34 (Y): -0.785 0.334 -3.743 1.803 3.124 -0.196 RESID 35 (H): 3.112 -1.415 3.041 3.023 1.905 -1.657 RESID 36 (V): -3.965 -0.089 -0.715 1.428 2.955 -0.937 RESID 37 (I): 4.655 0.367 1.094 1.135 3.429 0.771 RESID 38 (T): 3.120 -0.483 2.710 4.982 1.571 1.024 RESID 39 (R): -3.845 -0.117 0.148 2.549 1.927 0.523 RESID 40 (Q): 3.699 -0.431 -0.876 4.741 1.955 -0.351 RESID 41 (T): -2.604 0.496 -0.369 2.134 3.789 -0.094 RESID 42 (Q): -5.618 -0.017 -1.662 3.500 4.865 0.949 RESID 43 (W): -2.675 0.226 0.447 4.243 3.364 0.153 RESID 44 (D): -2.967 0.293 ----- 2.829 1.779 -0.142 RESID 46 (P): ----- -1.778 -0.917 0.080 -0.162 ----- RESID 47 (T): 2.782 -0.402 0.517 2.822 2.674 -0.067 RESID 48 (W): -2.533 -0.104 -0.247 1.097 2.400 -0.411 RESID 49 (E): 5.521 -0.167 0.279 4.464 2.241 0.394 RESID 50 (S): 5.362 -0.545 ----- ----- 1.869 0.452 RESID 51 (P): ----- -0.263 -0.082 3.631 3.105 ----- RESID 52 (G): -0.242 ----- 0.640 2.480 ----- 0.401 RESID 53 (D): -1.888 -0.289 2.050 2.463 2.104 0.238 RESID 54 (D): -4.395 -0.323 -0.842 2.810 2.031 0.116 RESID 55 (A): -2.982 0.314 -0.611 1.366 4.471 -0.591 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 38 Average Difference: 0.089 +/- 3.382 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 43 Average Difference: 0.111 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 38 Average Difference: -0.012 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 3.121 ppm Count: 42 Average Difference: -2.860 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.027 ppm Count: 41 Average Difference: -2.685 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 38 Average Difference: -0.031 +/- 0.680 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.531 -0.112 RESID 10 (S): C 174.109 174.109 172.792 1.317 RESID 10 (S): CA 61.047 61.047 58.111 2.936 RESID 10 (S): CB 66.907 66.907 64.114 2.793 RESID 11 (K): N 124.545 124.545 123.184 1.361 RESID 11 (K): HA 4.534 4.534 4.501 0.033 RESID 11 (K): CA 57.191 57.191 53.698 3.493 RESID 11 (K): CB 35.262 35.262 32.750 2.512 RESID 11 (K): H 8.431 8.431 7.901 0.530 RESID 12 (P): HA 4.327 4.327 4.435 -0.108 RESID 12 (P): C 176.676 176.676 174.976 1.700 RESID 12 (P): CA 65.816 65.816 62.687 3.130 RESID 12 (P): CB 34.987 34.987 32.838 2.149 RESID 13 (K): N 122.272 122.272 120.137 2.135 RESID 13 (K): HA 4.220 4.220 4.530 -0.310 RESID 13 (K): C 176.673 176.673 175.489 1.184 RESID 13 (K): CA 59.246 59.246 54.169 5.077 RESID 13 (K): CB 35.828 35.828 34.493 1.335 RESID 13 (K): H 8.465 8.465 8.003 0.462 RESID 14 (T): N 117.331 117.331 113.553 3.778 RESID 14 (T): HA 4.219 4.219 4.184 0.035 RESID 14 (T): C 173.874 173.874 174.245 -0.371 RESID 14 (T): CA 64.768 64.768 62.024 2.744 RESID 14 (T): CB 72.651 72.651 67.455 5.196 RESID 14 (T): H 8.140 8.140 8.290 -0.150 RESID 15 (I): N 124.956 124.956 127.093 -2.137 RESID 15 (I): HA 4.066 4.066 4.216 -0.150 RESID 15 (I): C 175.420 175.420 175.467 -0.047 RESID 15 (I): CA 63.826 63.826 60.432 3.394 RESID 15 (I): CB 41.706 41.706 38.654 3.051 RESID 15 (I): H 8.289 8.289 7.706 0.583 RESID 16 (V): N 127.336 127.336 128.823 -1.487 RESID 16 (V): HA 4.025 4.025 4.001 0.024 RESID 16 (V): C 175.400 175.400 175.890 -0.490 RESID 16 (V): CA 64.847 64.847 61.988 2.859 RESID 16 (V): CB 35.502 35.502 31.888 3.614 RESID 16 (V): H 8.197 8.197 8.421 -0.224 RESID 17 (L): N 127.613 127.613 131.110 -3.497 RESID 17 (L): HA 4.462 4.462 4.401 0.061 RESID 17 (L): CA 55.132 55.132 53.977 1.155 RESID 17 (L): CB 44.755 44.755 41.733 3.022 RESID 17 (L): H 8.435 8.435 8.096 0.339 RESID 19 (P): HA 4.312 4.312 4.559 -0.247 RESID 19 (P): C 176.775 176.775 176.116 0.659 RESID 19 (P): CA 66.692 66.692 64.057 2.635 RESID 19 (P): CB 34.884 34.884 32.677 2.207 RESID 20 (N): N 111.502 111.502 115.379 -3.877 RESID 20 (N): HA 3.913 3.913 4.634 -0.721 RESID 20 (N): C 172.150 172.150 174.827 -2.677 RESID 20 (N): CA 57.945 57.945 52.594 5.351 RESID 20 (N): CB 39.728 39.728 39.272 0.456 RESID 20 (N): H 8.502 8.502 7.800 0.702 RESID 21 (W): N 117.470 117.470 115.424 2.046 RESID 21 (W): HA 5.004 5.004 4.321 0.683 RESID 21 (W): C 175.647 175.647 174.861 0.786 RESID 21 (W): CA 59.883 59.883 59.693 0.190 RESID 21 (W): CB 34.574 34.574 27.720 6.854 RESID 21 (W): H 7.338 7.338 8.431 -1.093 RESID 22 (K): N 121.420 121.420 115.338 6.082 RESID 22 (K): HA 4.513 4.513 4.961 -0.448 RESID 22 (K): C 174.573 174.573 175.243 -0.670 RESID 22 (K): CA 57.129 57.129 54.922 2.207 RESID 22 (K): CB 39.881 39.881 34.926 4.955 RESID 22 (K): H 9.028 9.028 7.361 1.667 RESID 23 (T): N 109.599 109.599 111.296 -1.697 RESID 23 (T): HA 4.955 4.955 5.771 -0.816 RESID 23 (T): C 173.380 173.380 173.895 -0.515 RESID 23 (T): CA 62.454 62.454 60.030 2.424 RESID 23 (T): CB 74.110 74.110 72.332 1.778 RESID 23 (T): H 7.792 7.792 8.262 -0.470 RESID 24 (A): N 125.966 125.966 125.436 0.530 RESID 24 (A): HA 4.228 4.228 5.213 -0.985 RESID 24 (A): C 173.529 173.529 175.330 -1.801 RESID 24 (A): CA 53.587 53.587 51.282 2.305 RESID 24 (A): CB 24.835 24.835 22.472 2.363 RESID 24 (A): H 8.193 8.193 9.061 -0.868 RESID 25 (R): N 115.327 115.327 119.507 -4.180 RESID 25 (R): HA 5.163 5.163 5.373 -0.210 RESID 25 (R): CA 56.797 56.797 54.875 1.922 RESID 25 (R): CB 36.306 36.306 31.732 4.574 RESID 25 (R): H 7.783 7.783 8.672 -0.889 RESID 26 (D): N 126.907 126.907 123.768 3.139 RESID 26 (D): H 9.220 9.220 8.746 0.474 RESID 27 (P): C 177.700 177.700 176.744 0.956 RESID 27 (P): CA 68.305 68.305 65.009 3.296 RESID 27 (P): CB 34.808 34.808 31.380 3.428 RESID 28 (E): N 115.072 115.072 116.808 -1.736 RESID 28 (E): HA 4.355 4.355 4.250 0.105 RESID 28 (E): C 176.678 176.678 177.521 -0.843 RESID 28 (E): CA 58.546 58.546 56.154 2.393 RESID 28 (E): CB 32.793 32.793 29.316 3.477 RESID 28 (E): H 7.982 7.982 8.062 -0.080 RESID 29 (G): N 109.421 109.421 108.802 0.619 RESID 29 (G): C 174.255 174.255 173.821 0.434 RESID 29 (G): CA 48.155 48.155 44.787 3.368 RESID 29 (G): H 8.475 8.475 8.501 -0.026 RESID 30 (K): N 124.700 124.700 120.573 4.127 RESID 30 (K): HA 4.285 4.285 4.533 -0.248 RESID 30 (K): C 176.457 176.457 175.109 1.348 RESID 30 (K): CA 59.603 59.603 54.832 4.771 RESID 30 (K): CB 35.501 35.501 34.103 1.398 RESID 30 (K): H 8.630 8.630 7.503 1.127 RESID 31 (I): N 125.775 125.775 123.658 2.117 RESID 31 (I): HA 4.550 4.550 4.695 -0.145 RESID 31 (I): C 174.967 174.967 175.321 -0.354 RESID 31 (I): CA 63.776 63.776 59.479 4.297 RESID 31 (I): CB 41.919 41.919 39.373 2.546 RESID 31 (I): H 8.377 8.377 8.382 -0.005 RESID 32 (Y): N 121.965 121.965 125.674 -3.709 RESID 32 (Y): HA 4.720 4.720 4.701 0.019 RESID 32 (Y): C 171.148 171.148 173.893 -2.745 RESID 32 (Y): CA 58.217 58.217 56.995 1.222 RESID 32 (Y): CB 42.538 42.538 42.512 0.026 RESID 32 (Y): H 8.529 8.529 9.167 -0.638 RESID 33 (Y): N 117.141 117.141 121.092 -3.951 RESID 33 (Y): HA 5.282 5.282 5.513 -0.231 RESID 33 (Y): C 175.004 175.004 173.106 1.898 RESID 33 (Y): CA 59.386 59.386 55.852 3.534 RESID 33 (Y): CB 44.418 44.418 42.803 1.615 RESID 33 (Y): H 8.674 8.674 9.059 -0.385 RESID 34 (Y): N 119.729 119.729 122.168 -2.439 RESID 34 (Y): HA 5.921 5.921 5.183 0.738 RESID 34 (Y): C 171.430 171.430 173.596 -2.166 RESID 34 (Y): CA 58.449 58.449 56.107 2.342 RESID 34 (Y): CB 45.584 45.584 42.152 3.432 RESID 34 (Y): H 9.237 9.237 8.663 0.574 RESID 35 (H): N 125.241 125.241 121.720 3.521 RESID 35 (H): HA 3.863 3.863 4.778 -0.915 RESID 35 (H): C 178.528 178.528 174.555 3.973 RESID 35 (H): CA 57.708 57.708 53.873 3.835 RESID 35 (H): CB 34.788 34.788 33.277 1.511 RESID 35 (H): H 7.800 7.800 8.880 -1.080 RESID 36 (V): N 121.804 121.804 125.944 -4.140 RESID 36 (V): HA 3.690 3.690 3.354 0.336 RESID 36 (V): C 176.525 176.525 176.558 -0.033 RESID 36 (V): CA 67.349 67.349 64.947 2.402 RESID 36 (V): CB 34.703 34.703 30.478 4.225 RESID 36 (V): H 8.323 8.323 8.498 -0.175 RESID 37 (I): N 120.602 120.602 112.961 7.641 RESID 37 (I): HA 4.142 4.142 3.582 0.560 RESID 37 (I): C 178.200 178.200 177.135 1.065 RESID 37 (I): CA 65.413 65.413 63.731 1.682 RESID 37 (I): CB 41.169 41.169 37.750 3.419 RESID 37 (I): H 8.812 8.812 7.318 1.494 RESID 38 (T): N 111.961 111.961 107.662 4.299 RESID 38 (T): HA 3.944 3.944 4.378 -0.434 RESID 38 (T): C 176.563 176.563 173.785 2.778 RESID 38 (T): CA 65.915 65.915 60.877 5.038 RESID 38 (T): CB 72.316 72.316 70.245 2.071 RESID 38 (T): H 8.846 8.846 7.591 1.255 RESID 39 (R): N 113.592 113.592 117.133 -3.541 RESID 39 (R): HA 3.952 3.952 3.839 0.113 RESID 39 (R): C 175.565 175.565 175.888 -0.323 RESID 39 (R): CA 59.765 59.765 57.169 2.596 RESID 39 (R): CB 29.195 29.195 27.233 1.962 RESID 39 (R): H 7.983 7.983 7.377 0.606 RESID 40 (Q): N 120.454 120.454 116.943 3.511 RESID 40 (Q): HA 4.197 4.197 4.331 -0.134 RESID 40 (Q): C 174.508 174.508 175.056 -0.548 RESID 40 (Q): CA 59.608 59.608 56.230 3.378 RESID 40 (Q): CB 32.329 32.329 29.483 2.846 RESID 40 (Q): H 7.724 7.724 7.667 0.057 RESID 41 (T): N 113.435 113.435 115.403 -1.968 RESID 41 (T): HA 5.764 5.764 4.872 0.892 RESID 41 (T): C 174.484 174.484 174.618 -0.134 RESID 41 (T): CA 62.769 62.769 60.513 2.256 RESID 41 (T): CB 75.116 75.116 70.548 4.568 RESID 41 (T): H 8.265 8.265 8.146 0.119 RESID 42 (Q): N 116.543 116.543 122.152 -5.609 RESID 42 (Q): HA 4.756 4.756 4.753 0.003 RESID 42 (Q): C 174.546 174.546 176.217 -1.671 RESID 42 (Q): CA 57.974 57.974 54.532 3.442 RESID 42 (Q): CB 35.238 35.238 30.361 4.877 RESID 42 (Q): H 9.228 9.228 8.035 1.193 RESID 43 (W): N 119.648 119.648 122.042 -2.394 RESID 43 (W): HA 4.946 4.946 4.643 0.303 RESID 43 (W): C 175.971 175.971 175.850 0.121 RESID 43 (W): CA 61.706 61.706 57.921 3.785 RESID 43 (W): CB 33.726 33.726 30.176 3.550 RESID 43 (W): H 8.726 8.726 8.551 0.175 RESID 44 (D): N 117.344 117.344 119.665 -2.321 RESID 44 (D): HA 5.069 5.069 4.766 0.303 RESID 44 (D): CA 54.394 54.394 51.740 2.654 RESID 44 (D): CB 43.405 43.405 41.522 1.883 RESID 44 (D): H 7.834 7.834 7.921 -0.087 RESID 46 (P): HA 2.764 2.764 4.426 -1.662 RESID 46 (P): C 175.310 175.310 176.001 -0.691 RESID 46 (P): CA 63.603 63.603 63.622 -0.019 RESID 46 (P): CB 33.170 33.170 32.620 0.550 RESID 47 (T): N 112.624 112.624 107.685 4.939 RESID 47 (T): HA 4.196 4.196 4.442 -0.246 RESID 47 (T): C 174.020 174.020 173.080 0.940 RESID 47 (T): CA 63.695 63.695 61.091 2.604 RESID 47 (T): CB 73.038 73.038 70.424 2.614 RESID 47 (T): H 7.706 7.706 7.651 0.055 RESID 48 (W): N 123.454 123.454 125.769 -2.315 RESID 48 (W): HA 4.414 4.414 4.666 -0.252 RESID 48 (W): C 175.670 175.670 175.868 -0.198 RESID 48 (W): CA 60.331 60.331 58.545 1.786 RESID 48 (W): CB 32.420 32.420 29.870 2.550 RESID 48 (W): H 8.398 8.398 8.752 -0.354 RESID 49 (E): N 123.101 123.101 117.118 5.983 RESID 49 (E): HA 4.186 4.186 4.084 0.102 RESID 49 (E): C 175.615 175.615 175.983 -0.368 RESID 49 (E): CA 59.014 59.014 57.913 1.101 RESID 49 (E): CB 33.457 33.457 29.874 3.583 RESID 49 (E): H 8.250 8.250 7.929 0.321 RESID 50 (S): N 118.220 118.220 111.947 6.273 RESID 50 (S): HA 4.225 4.225 4.194 0.031 RESID 50 (S): CB 66.182 66.182 62.746 3.436 RESID 50 (S): H 8.234 8.234 8.323 -0.089 RESID 51 (P): HA 4.311 4.311 4.560 -0.249 RESID 51 (P): C 177.390 177.390 177.710 -0.320 RESID 51 (P): CA 66.340 66.340 62.316 4.024 RESID 51 (P): CB 34.865 34.865 32.685 2.180 RESID 52 (G): N 109.096 109.096 107.393 1.703 RESID 52 (G): C 173.834 173.834 174.140 -0.306 RESID 52 (G): CA 47.930 47.930 46.373 1.557 RESID 52 (G): H 8.300 8.300 8.339 -0.039 RESID 53 (D): N 120.491 120.491 118.109 2.382 RESID 53 (D): HA 4.492 4.492 4.738 -0.246 RESID 53 (D): C 176.050 176.050 173.796 2.254 RESID 53 (D): CA 57.209 57.209 54.359 2.850 RESID 53 (D): CB 43.913 43.913 40.829 3.084 RESID 53 (D): H 8.161 8.161 7.941 0.220 RESID 54 (D): N 120.310 120.310 122.123 -1.813 RESID 54 (D): HA 4.482 4.482 4.828 -0.346 RESID 54 (D): C 175.814 175.814 176.646 -0.832 RESID 54 (D): CA 57.116 57.116 52.827 4.289 RESID 54 (D): CB 43.804 43.804 42.727 1.077 RESID 54 (D): H 8.278 8.278 7.803 0.475 RESID 55 (A): N 124.719 124.719 122.739 1.980 RESID 55 (A): HA 4.293 4.293 4.227 0.066 RESID 55 (A): C 176.876 176.876 178.072 -1.196 RESID 55 (A): CA 55.248 55.248 53.339 1.909 RESID 55 (A): CB 22.142 22.142 18.879 3.263 RESID 55 (A): H 8.112 8.112 8.474 -0.362 N HA C CA CB H RESID 11 (K): 1.361 0.033 ----- 3.493 2.512 0.530 RESID 12 (P): ----- -0.108 1.700 3.130 2.149 ----- RESID 13 (K): 2.135 -0.310 1.184 5.077 1.335 0.462 RESID 14 (T): 3.778 0.035 -0.371 2.744 5.196 -0.150 RESID 15 (I): -2.137 -0.150 -0.047 3.394 3.051 0.583 RESID 16 (V): -1.487 0.024 -0.490 2.859 3.614 -0.224 RESID 17 (L): -3.497 0.061 ----- 1.155 3.022 0.339 RESID 19 (P): ----- -0.247 0.659 2.635 2.207 ----- RESID 20 (N): -3.877 -0.721 -2.677 5.351 0.456 0.702 RESID 21 (W): 2.046 0.683 0.786 0.190 6.854 -1.093 RESID 22 (K): 6.082 -0.448 -0.670 2.207 4.955 1.667 RESID 23 (T): -1.697 -0.816 -0.515 2.424 1.778 -0.470 RESID 24 (A): 0.530 -0.985 -1.801 2.305 2.363 -0.868 RESID 25 (R): -4.180 -0.210 ----- 1.922 4.574 -0.889 RESID 26 (D): 3.139 ----- ----- ----- ----- 0.474 RESID 27 (P): ----- ----- 0.956 3.296 3.428 ----- RESID 28 (E): -1.736 0.105 -0.843 2.393 3.477 -0.080 RESID 29 (G): 0.619 ----- 0.434 3.368 ----- -0.026 RESID 30 (K): 4.127 -0.248 1.348 4.771 1.398 1.127 RESID 31 (I): 2.117 -0.145 -0.354 4.297 2.546 -0.005 RESID 32 (Y): -3.709 0.019 -2.745 1.222 0.026 -0.638 RESID 33 (Y): -3.951 -0.231 1.898 3.534 1.615 -0.385 RESID 34 (Y): -2.439 0.738 -2.166 2.342 3.432 0.574 RESID 35 (H): 3.521 -0.915 3.973 3.835 1.511 -1.080 RESID 36 (V): -4.140 0.336 -0.033 2.402 4.225 -0.175 RESID 37 (I): 7.641 0.560 1.065 1.682 3.419 1.494 RESID 38 (T): 4.299 -0.434 2.778 5.038 2.071 1.255 RESID 39 (R): -3.541 0.113 -0.323 2.596 1.962 0.606 RESID 40 (Q): 3.511 -0.134 -0.548 3.378 2.846 0.057 RESID 41 (T): -1.968 0.892 -0.134 2.256 4.568 0.119 RESID 42 (Q): -5.609 0.003 -1.671 3.442 4.877 1.193 RESID 43 (W): -2.394 0.303 0.121 3.785 3.550 0.175 RESID 44 (D): -2.321 0.303 ----- 2.654 1.883 -0.087 RESID 46 (P): ----- -1.662 -0.691 -0.019 0.550 ----- RESID 47 (T): 4.939 -0.246 0.940 2.604 2.614 0.055 RESID 48 (W): -2.315 -0.252 -0.198 1.786 2.550 -0.354 RESID 49 (E): 5.983 0.102 -0.368 1.101 3.583 0.321 RESID 50 (S): 6.273 0.031 ----- ----- 3.436 -0.089 RESID 51 (P): ----- -0.249 -0.320 4.024 2.180 ----- RESID 52 (G): 1.703 ----- -0.306 1.557 ----- -0.039 RESID 53 (D): 2.382 -0.246 2.254 2.850 3.084 0.220 RESID 54 (D): -1.813 -0.346 -0.832 4.289 1.077 0.475 RESID 55 (A): 1.980 0.066 -1.196 1.909 3.263 -0.362 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 38 Average Difference: -0.404 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 43 Average Difference: 0.089 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.405 ppm Count: 38 Average Difference: -0.056 +/- 1.422 ppm DATA CS_STAT_INFO CA RMS: 3.063 ppm Count: 42 Average Difference: -2.815 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 3.144 ppm Count: 41 Average Difference: -2.830 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 38 Average Difference: -0.142 +/- 0.665 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.569 -0.150 RESID 10 (S): C 174.109 174.109 173.550 0.559 RESID 10 (S): CA 61.047 61.047 57.842 3.205 RESID 10 (S): CB 66.907 66.907 63.180 3.727 RESID 11 (K): N 124.545 124.545 121.649 2.896 RESID 11 (K): HA 4.534 4.534 4.705 -0.171 RESID 11 (K): CA 57.191 57.191 53.796 3.395 RESID 11 (K): CB 35.262 35.262 32.558 2.704 RESID 11 (K): H 8.431 8.431 7.223 1.208 RESID 12 (P): HA 4.327 4.327 4.511 -0.184 RESID 12 (P): C 176.676 176.676 175.178 1.498 RESID 12 (P): CA 65.816 65.816 62.039 3.777 RESID 12 (P): CB 34.987 34.987 33.184 1.803 RESID 13 (K): N 122.272 122.272 118.996 3.276 RESID 13 (K): HA 4.220 4.220 4.577 -0.357 RESID 13 (K): C 176.673 176.673 176.239 0.434 RESID 13 (K): CA 59.246 59.246 55.482 3.764 RESID 13 (K): CB 35.828 35.828 33.991 1.837 RESID 13 (K): H 8.465 8.465 8.127 0.338 RESID 14 (T): N 117.331 117.331 115.774 1.557 RESID 14 (T): HA 4.219 4.219 4.432 -0.213 RESID 14 (T): C 173.874 173.874 173.826 0.048 RESID 14 (T): CA 64.768 64.768 61.943 2.825 RESID 14 (T): CB 72.651 72.651 67.872 4.779 RESID 14 (T): H 8.140 8.140 8.452 -0.312 RESID 15 (I): N 124.956 124.956 125.447 -0.491 RESID 15 (I): HA 4.066 4.066 4.232 -0.166 RESID 15 (I): C 175.420 175.420 175.181 0.239 RESID 15 (I): CA 63.826 63.826 60.474 3.352 RESID 15 (I): CB 41.706 41.706 38.834 2.872 RESID 15 (I): H 8.289 8.289 7.674 0.615 RESID 16 (V): N 127.336 127.336 128.383 -1.047 RESID 16 (V): HA 4.025 4.025 3.831 0.194 RESID 16 (V): C 175.400 175.400 175.809 -0.409 RESID 16 (V): CA 64.847 64.847 61.992 2.855 RESID 16 (V): CB 35.502 35.502 31.872 3.630 RESID 16 (V): H 8.197 8.197 8.237 -0.040 RESID 17 (L): N 127.613 127.613 130.533 -2.920 RESID 17 (L): HA 4.462 4.462 4.523 -0.061 RESID 17 (L): CA 55.132 55.132 52.909 2.223 RESID 17 (L): CB 44.755 44.755 41.068 3.687 RESID 17 (L): H 8.435 8.435 7.995 0.440 RESID 19 (P): HA 4.312 4.312 3.996 0.316 RESID 19 (P): C 176.775 176.775 175.932 0.843 RESID 19 (P): CA 66.692 66.692 65.219 1.473 RESID 19 (P): CB 34.884 34.884 32.040 2.844 RESID 20 (N): N 111.502 111.502 114.786 -3.284 RESID 20 (N): HA 3.913 3.913 4.842 -0.929 RESID 20 (N): C 172.150 172.150 175.147 -2.997 RESID 20 (N): CA 57.945 57.945 51.322 6.623 RESID 20 (N): CB 39.728 39.728 39.046 0.682 RESID 20 (N): H 8.502 8.502 7.782 0.720 RESID 21 (W): N 117.470 117.470 117.264 0.206 RESID 21 (W): HA 5.004 5.004 4.562 0.442 RESID 21 (W): C 175.647 175.647 174.331 1.316 RESID 21 (W): CA 59.883 59.883 60.390 -0.507 RESID 21 (W): CB 34.574 34.574 28.381 6.193 RESID 21 (W): H 7.338 7.338 8.845 -1.507 RESID 22 (K): N 121.420 121.420 114.376 7.044 RESID 22 (K): HA 4.513 4.513 4.056 0.457 RESID 22 (K): C 174.573 174.573 173.982 0.591 RESID 22 (K): CA 57.129 57.129 54.509 2.620 RESID 22 (K): CB 39.881 39.881 34.307 5.574 RESID 22 (K): H 9.028 9.028 7.410 1.618 RESID 23 (T): N 109.599 109.599 110.358 -0.759 RESID 23 (T): HA 4.955 4.955 5.126 -0.171 RESID 23 (T): C 173.380 173.380 173.080 0.300 RESID 23 (T): CA 62.454 62.454 59.850 2.603 RESID 23 (T): CB 74.110 74.110 71.012 3.098 RESID 23 (T): H 7.792 7.792 7.843 -0.051 RESID 24 (A): N 125.966 125.966 125.771 0.195 RESID 24 (A): HA 4.228 4.228 4.784 -0.556 RESID 24 (A): C 173.529 173.529 175.225 -1.696 RESID 24 (A): CA 53.587 53.587 50.159 3.428 RESID 24 (A): CB 24.835 24.835 22.294 2.541 RESID 24 (A): H 8.193 8.193 8.761 -0.568 RESID 25 (R): N 115.327 115.327 119.490 -4.163 RESID 25 (R): HA 5.163 5.163 5.072 0.091 RESID 25 (R): CA 56.797 56.797 54.840 1.957 RESID 25 (R): CB 36.306 36.306 32.187 4.119 RESID 25 (R): H 7.783 7.783 8.452 -0.669 RESID 26 (D): N 126.907 126.907 123.259 3.648 RESID 26 (D): H 9.220 9.220 8.591 0.629 RESID 27 (P): C 177.700 177.700 176.612 1.088 RESID 27 (P): CA 68.305 68.305 65.037 3.268 RESID 27 (P): CB 34.808 34.808 31.429 3.379 RESID 28 (E): N 115.072 115.072 116.354 -1.282 RESID 28 (E): HA 4.355 4.355 4.325 0.030 RESID 28 (E): C 176.678 176.678 177.453 -0.775 RESID 28 (E): CA 58.546 58.546 55.986 2.560 RESID 28 (E): CB 32.793 32.793 29.377 3.416 RESID 28 (E): H 7.982 7.982 7.999 -0.017 RESID 29 (G): N 109.421 109.421 109.097 0.324 RESID 29 (G): C 174.255 174.255 173.767 0.488 RESID 29 (G): CA 48.155 48.155 44.851 3.304 RESID 29 (G): H 8.475 8.475 8.546 -0.071 RESID 30 (K): N 124.700 124.700 120.905 3.795 RESID 30 (K): HA 4.285 4.285 4.435 -0.150 RESID 30 (K): C 176.457 176.457 175.094 1.363 RESID 30 (K): CA 59.603 59.603 54.567 5.036 RESID 30 (K): CB 35.501 35.501 33.447 2.054 RESID 30 (K): H 8.630 8.630 7.492 1.138 RESID 31 (I): N 125.775 125.775 124.125 1.650 RESID 31 (I): HA 4.550 4.550 4.187 0.363 RESID 31 (I): C 174.967 174.967 174.520 0.447 RESID 31 (I): CA 63.776 63.776 60.414 3.362 RESID 31 (I): CB 41.919 41.919 39.309 2.610 RESID 31 (I): H 8.377 8.377 8.463 -0.086 RESID 32 (Y): N 121.965 121.965 123.131 -1.166 RESID 32 (Y): HA 4.720 4.720 4.547 0.173 RESID 32 (Y): C 171.148 171.148 173.558 -2.410 RESID 32 (Y): CA 58.217 58.217 56.863 1.354 RESID 32 (Y): CB 42.538 42.538 42.118 0.420 RESID 32 (Y): H 8.529 8.529 8.670 -0.141 RESID 33 (Y): N 117.141 117.141 119.723 -2.582 RESID 33 (Y): HA 5.282 5.282 4.996 0.286 RESID 33 (Y): C 175.004 175.004 173.768 1.236 RESID 33 (Y): CA 59.386 59.386 55.906 3.480 RESID 33 (Y): CB 44.418 44.418 42.634 1.784 RESID 33 (Y): H 8.674 8.674 8.544 0.130 RESID 34 (Y): N 119.729 119.729 121.267 -1.538 RESID 34 (Y): HA 5.921 5.921 5.501 0.420 RESID 34 (Y): C 171.430 171.430 175.075 -3.645 RESID 34 (Y): CA 58.449 58.449 56.562 1.887 RESID 34 (Y): CB 45.584 45.584 42.150 3.434 RESID 34 (Y): H 9.237 9.237 9.171 0.066 RESID 35 (H): N 125.241 125.241 122.653 2.588 RESID 35 (H): HA 3.863 3.863 5.186 -1.323 RESID 35 (H): C 178.528 178.528 175.509 3.019 RESID 35 (H): CA 57.708 57.708 54.429 3.279 RESID 35 (H): CB 34.788 34.788 33.228 1.560 RESID 35 (H): H 7.800 7.800 9.091 -1.291 RESID 36 (V): N 121.804 121.804 124.590 -2.786 RESID 36 (V): HA 3.690 3.690 3.819 -0.129 RESID 36 (V): C 176.525 176.525 176.863 -0.338 RESID 36 (V): CA 67.349 67.349 65.816 1.533 RESID 36 (V): CB 34.703 34.703 31.401 3.302 RESID 36 (V): H 8.323 8.323 9.222 -0.899 RESID 37 (I): N 120.602 120.602 113.355 7.247 RESID 37 (I): HA 4.142 4.142 3.861 0.281 RESID 37 (I): C 178.200 178.200 177.168 1.032 RESID 37 (I): CA 65.413 65.413 63.792 1.621 RESID 37 (I): CB 41.169 41.169 37.765 3.404 RESID 37 (I): H 8.812 8.812 7.643 1.169 RESID 38 (T): N 111.961 111.961 111.834 0.127 RESID 38 (T): HA 3.944 3.944 4.484 -0.540 RESID 38 (T): C 176.563 176.563 174.106 2.457 RESID 38 (T): CA 65.915 65.915 61.873 4.042 RESID 38 (T): CB 72.316 72.316 70.932 1.384 RESID 38 (T): H 8.846 8.846 7.668 1.178 RESID 39 (R): N 113.592 113.592 117.576 -3.984 RESID 39 (R): HA 3.952 3.952 4.050 -0.098 RESID 39 (R): C 175.565 175.565 175.526 0.039 RESID 39 (R): CA 59.765 59.765 57.243 2.522 RESID 39 (R): CB 29.195 29.195 26.880 2.315 RESID 39 (R): H 7.983 7.983 7.916 0.067 RESID 40 (Q): N 120.454 120.454 117.066 3.388 RESID 40 (Q): HA 4.197 4.197 4.611 -0.414 RESID 40 (Q): C 174.508 174.508 174.912 -0.404 RESID 40 (Q): CA 59.608 59.608 54.911 4.697 RESID 40 (Q): CB 32.329 32.329 30.572 1.757 RESID 40 (Q): H 7.724 7.724 7.773 -0.049 RESID 41 (T): N 113.435 113.435 116.154 -2.719 RESID 41 (T): HA 5.764 5.764 5.181 0.583 RESID 41 (T): C 174.484 174.484 174.076 0.408 RESID 41 (T): CA 62.769 62.769 60.761 2.008 RESID 41 (T): CB 75.116 75.116 71.630 3.486 RESID 41 (T): H 8.265 8.265 8.177 0.088 RESID 42 (Q): N 116.543 116.543 120.521 -3.978 RESID 42 (Q): HA 4.756 4.756 4.800 -0.044 RESID 42 (Q): C 174.546 174.546 175.805 -1.259 RESID 42 (Q): CA 57.974 57.974 54.972 3.002 RESID 42 (Q): CB 35.238 35.238 31.640 3.598 RESID 42 (Q): H 9.228 9.228 8.374 0.854 RESID 43 (W): N 119.648 119.648 121.930 -2.282 RESID 43 (W): HA 4.946 4.946 4.762 0.184 RESID 43 (W): C 175.971 175.971 175.403 0.568 RESID 43 (W): CA 61.706 61.706 57.600 4.106 RESID 43 (W): CB 33.726 33.726 30.443 3.283 RESID 43 (W): H 8.726 8.726 8.754 -0.028 RESID 44 (D): N 117.344 117.344 121.202 -3.858 RESID 44 (D): HA 5.069 5.069 4.963 0.106 RESID 44 (D): CA 54.394 54.394 51.967 2.427 RESID 44 (D): CB 43.405 43.405 41.837 1.568 RESID 44 (D): H 7.834 7.834 7.896 -0.062 RESID 46 (P): HA 2.764 2.764 4.703 -1.939 RESID 46 (P): C 175.310 175.310 175.946 -0.636 RESID 46 (P): CA 63.603 63.603 63.174 0.429 RESID 46 (P): CB 33.170 33.170 32.870 0.300 RESID 47 (T): N 112.624 112.624 111.659 0.965 RESID 47 (T): HA 4.196 4.196 4.087 0.109 RESID 47 (T): C 174.020 174.020 175.774 -1.754 RESID 47 (T): CA 63.695 63.695 62.563 1.132 RESID 47 (T): CB 73.038 73.038 67.950 5.088 RESID 47 (T): H 7.706 7.706 7.976 -0.270 RESID 48 (W): N 123.454 123.454 127.547 -4.093 RESID 48 (W): HA 4.414 4.414 4.103 0.311 RESID 48 (W): C 175.670 175.670 174.795 0.875 RESID 48 (W): CA 60.331 60.331 59.896 0.435 RESID 48 (W): CB 32.420 32.420 29.693 2.727 RESID 48 (W): H 8.398 8.398 8.651 -0.253 RESID 49 (E): N 123.101 123.101 116.098 7.003 RESID 49 (E): HA 4.186 4.186 3.646 0.540 RESID 49 (E): C 175.615 175.615 178.690 -3.075 RESID 49 (E): CA 59.014 59.014 57.514 1.500 RESID 49 (E): CB 33.457 33.457 29.426 4.031 RESID 49 (E): H 8.250 8.250 8.096 0.154 RESID 50 (S): N 118.220 118.220 116.145 2.075 RESID 50 (S): HA 4.225 4.225 4.191 0.034 RESID 50 (S): CB 66.182 66.182 61.252 4.930 RESID 50 (S): H 8.234 8.234 8.432 -0.198 RESID 51 (P): HA 4.311 4.311 4.695 -0.384 RESID 51 (P): C 177.390 177.390 177.229 0.161 RESID 51 (P): CA 66.340 66.340 62.646 3.694 RESID 51 (P): CB 34.865 34.865 31.524 3.341 RESID 52 (G): N 109.096 109.096 109.546 -0.450 RESID 52 (G): C 173.834 173.834 173.689 0.145 RESID 52 (G): CA 47.930 47.930 46.319 1.611 RESID 52 (G): H 8.300 8.300 8.528 -0.228 RESID 53 (D): N 120.491 120.491 119.235 1.256 RESID 53 (D): HA 4.492 4.492 4.921 -0.429 RESID 53 (D): C 176.050 176.050 174.851 1.199 RESID 53 (D): CA 57.209 57.209 53.796 3.413 RESID 53 (D): CB 43.913 43.913 41.001 2.912 RESID 53 (D): H 8.161 8.161 8.129 0.032 RESID 54 (D): N 120.310 120.310 120.797 -0.487 RESID 54 (D): HA 4.482 4.482 4.570 -0.088 RESID 54 (D): C 175.814 175.814 175.204 0.610 RESID 54 (D): CA 57.116 57.116 56.105 1.011 RESID 54 (D): CB 43.804 43.804 42.052 1.752 RESID 54 (D): H 8.278 8.278 8.175 0.103 RESID 55 (A): N 124.719 124.719 118.290 6.429 RESID 55 (A): HA 4.293 4.293 4.467 -0.174 RESID 55 (A): C 176.876 176.876 176.012 0.864 RESID 55 (A): CA 55.248 55.248 51.947 3.301 RESID 55 (A): CB 22.142 22.142 19.945 2.197 RESID 55 (A): H 8.112 8.112 8.058 0.054 N HA C CA CB H RESID 11 (K): 2.896 -0.171 ----- 3.395 2.704 1.208 RESID 12 (P): ----- -0.184 1.498 3.777 1.803 ----- RESID 13 (K): 3.276 -0.357 0.434 3.764 1.837 0.338 RESID 14 (T): 1.557 -0.213 0.048 2.825 4.779 -0.312 RESID 15 (I): -0.491 -0.166 0.239 3.352 2.872 0.615 RESID 16 (V): -1.047 0.194 -0.409 2.855 3.630 -0.040 RESID 17 (L): -2.920 -0.061 ----- 2.223 3.687 0.440 RESID 19 (P): ----- 0.316 0.843 1.473 2.844 ----- RESID 20 (N): -3.284 -0.929 -2.997 6.623 0.682 0.720 RESID 21 (W): 0.206 0.442 1.316 -0.507 6.193 -1.507 RESID 22 (K): 7.044 0.457 0.591 2.620 5.574 1.618 RESID 23 (T): -0.759 -0.171 0.300 2.603 3.098 -0.051 RESID 24 (A): 0.195 -0.556 -1.696 3.428 2.541 -0.568 RESID 25 (R): -4.163 0.091 ----- 1.957 4.119 -0.669 RESID 26 (D): 3.648 ----- ----- ----- ----- 0.629 RESID 27 (P): ----- ----- 1.088 3.268 3.379 ----- RESID 28 (E): -1.282 0.030 -0.775 2.560 3.416 -0.017 RESID 29 (G): 0.324 ----- 0.488 3.304 ----- -0.071 RESID 30 (K): 3.795 -0.150 1.363 5.036 2.054 1.138 RESID 31 (I): 1.650 0.363 0.447 3.362 2.610 -0.086 RESID 32 (Y): -1.166 0.173 -2.410 1.354 0.420 -0.141 RESID 33 (Y): -2.582 0.286 1.236 3.480 1.784 0.130 RESID 34 (Y): -1.538 0.420 -3.645 1.887 3.434 0.066 RESID 35 (H): 2.588 -1.323 3.019 3.279 1.560 -1.291 RESID 36 (V): -2.786 -0.129 -0.338 1.533 3.302 -0.899 RESID 37 (I): 7.247 0.281 1.032 1.621 3.404 1.169 RESID 38 (T): 0.127 -0.540 2.457 4.042 1.384 1.178 RESID 39 (R): -3.984 -0.098 0.039 2.522 2.315 0.067 RESID 40 (Q): 3.388 -0.414 -0.404 4.697 1.757 -0.049 RESID 41 (T): -2.719 0.583 0.408 2.008 3.486 0.088 RESID 42 (Q): -3.978 -0.044 -1.259 3.002 3.598 0.854 RESID 43 (W): -2.282 0.184 0.568 4.106 3.283 -0.028 RESID 44 (D): -3.858 0.106 ----- 2.427 1.568 -0.062 RESID 46 (P): ----- -1.939 -0.636 0.429 0.300 ----- RESID 47 (T): 0.965 0.109 -1.754 1.132 5.088 -0.270 RESID 48 (W): -4.093 0.311 0.875 0.435 2.727 -0.253 RESID 49 (E): 7.003 0.540 -3.075 1.500 4.031 0.154 RESID 50 (S): 2.075 0.034 ----- ----- 4.930 -0.198 RESID 51 (P): ----- -0.384 0.161 3.694 3.341 ----- RESID 52 (G): -0.450 ----- 0.145 1.611 ----- -0.228 RESID 53 (D): 1.256 -0.429 1.199 3.413 2.912 0.032 RESID 54 (D): -0.487 -0.088 0.610 1.011 1.752 0.103 RESID 55 (A): 6.429 -0.174 0.864 3.301 2.197 0.054 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 38 Average Difference: -0.311 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 43 Average Difference: 0.064 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 38 Average Difference: -0.064 +/- 1.444 ppm DATA CS_STAT_INFO CA RMS: 3.009 ppm Count: 42 Average Difference: -2.705 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 3.205 ppm Count: 41 Average Difference: -2.930 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 38 Average Difference: -0.102 +/- 0.658 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.225 0.194 RESID 10 (S): C 174.109 174.109 172.982 1.127 RESID 10 (S): CA 61.047 61.047 58.498 2.549 RESID 10 (S): CB 66.907 66.907 63.230 3.677 RESID 11 (K): N 124.545 124.545 121.680 2.865 RESID 11 (K): HA 4.534 4.534 4.512 0.022 RESID 11 (K): CA 57.191 57.191 54.076 3.115 RESID 11 (K): CB 35.262 35.262 33.667 1.595 RESID 11 (K): H 8.431 8.431 7.854 0.577 RESID 12 (P): HA 4.327 4.327 4.442 -0.115 RESID 12 (P): C 176.676 176.676 175.683 0.993 RESID 12 (P): CA 65.816 65.816 62.654 3.162 RESID 12 (P): CB 34.987 34.987 32.927 2.060 RESID 13 (K): N 122.272 122.272 119.113 3.159 RESID 13 (K): HA 4.220 4.220 4.700 -0.480 RESID 13 (K): C 176.673 176.673 176.460 0.213 RESID 13 (K): CA 59.246 59.246 53.408 5.838 RESID 13 (K): CB 35.828 35.828 36.810 -0.982 RESID 13 (K): H 8.465 8.465 8.078 0.387 RESID 14 (T): N 117.331 117.331 114.813 2.518 RESID 14 (T): HA 4.219 4.219 4.178 0.041 RESID 14 (T): C 173.874 173.874 174.067 -0.193 RESID 14 (T): CA 64.768 64.768 62.160 2.608 RESID 14 (T): CB 72.651 72.651 66.921 5.730 RESID 14 (T): H 8.140 8.140 8.400 -0.260 RESID 15 (I): N 124.956 124.956 125.458 -0.502 RESID 15 (I): HA 4.066 4.066 4.203 -0.137 RESID 15 (I): C 175.420 175.420 175.303 0.117 RESID 15 (I): CA 63.826 63.826 60.298 3.528 RESID 15 (I): CB 41.706 41.706 38.919 2.787 RESID 15 (I): H 8.289 8.289 7.788 0.501 RESID 16 (V): N 127.336 127.336 127.712 -0.376 RESID 16 (V): HA 4.025 4.025 4.066 -0.041 RESID 16 (V): C 175.400 175.400 175.701 -0.301 RESID 16 (V): CA 64.847 64.847 61.287 3.560 RESID 16 (V): CB 35.502 35.502 31.278 4.224 RESID 16 (V): H 8.197 8.197 8.406 -0.209 RESID 17 (L): N 127.613 127.613 130.855 -3.242 RESID 17 (L): HA 4.462 4.462 4.456 0.006 RESID 17 (L): CA 55.132 55.132 53.678 1.454 RESID 17 (L): CB 44.755 44.755 41.123 3.632 RESID 17 (L): H 8.435 8.435 8.133 0.302 RESID 19 (P): HA 4.312 4.312 4.570 -0.258 RESID 19 (P): C 176.775 176.775 175.716 1.059 RESID 19 (P): CA 66.692 66.692 63.352 3.340 RESID 19 (P): CB 34.884 34.884 33.045 1.839 RESID 20 (N): N 111.502 111.502 115.001 -3.499 RESID 20 (N): HA 3.913 3.913 4.853 -0.940 RESID 20 (N): C 172.150 172.150 173.913 -1.763 RESID 20 (N): CA 57.945 57.945 52.618 5.327 RESID 20 (N): CB 39.728 39.728 40.952 -1.224 RESID 20 (N): H 8.502 8.502 7.750 0.752 RESID 21 (W): N 117.470 117.470 117.430 0.040 RESID 21 (W): HA 5.004 5.004 4.586 0.418 RESID 21 (W): C 175.647 175.647 173.675 1.972 RESID 21 (W): CA 59.883 59.883 59.271 0.612 RESID 21 (W): CB 34.574 34.574 28.579 5.995 RESID 21 (W): H 7.338 7.338 9.024 -1.686 RESID 22 (K): N 121.420 121.420 112.527 8.893 RESID 22 (K): HA 4.513 4.513 4.685 -0.172 RESID 22 (K): C 174.573 174.573 174.867 -0.294 RESID 22 (K): CA 57.129 57.129 54.740 2.389 RESID 22 (K): CB 39.881 39.881 35.344 4.537 RESID 22 (K): H 9.028 9.028 7.398 1.630 RESID 23 (T): N 109.599 109.599 110.437 -0.838 RESID 23 (T): HA 4.955 4.955 4.989 -0.034 RESID 23 (T): C 173.380 173.380 173.309 0.071 RESID 23 (T): CA 62.454 62.454 60.111 2.343 RESID 23 (T): CB 74.110 74.110 70.727 3.383 RESID 23 (T): H 7.792 7.792 8.227 -0.435 RESID 24 (A): N 125.966 125.966 126.210 -0.244 RESID 24 (A): HA 4.228 4.228 4.650 -0.422 RESID 24 (A): C 173.529 173.529 175.009 -1.480 RESID 24 (A): CA 53.587 53.587 50.882 2.705 RESID 24 (A): CB 24.835 24.835 22.467 2.368 RESID 24 (A): H 8.193 8.193 8.589 -0.396 RESID 25 (R): N 115.327 115.327 119.075 -3.748 RESID 25 (R): HA 5.163 5.163 5.213 -0.050 RESID 25 (R): CA 56.797 56.797 54.669 2.128 RESID 25 (R): CB 36.306 36.306 31.509 4.797 RESID 25 (R): H 7.783 7.783 8.360 -0.577 RESID 26 (D): N 126.907 126.907 123.295 3.612 RESID 26 (D): H 9.220 9.220 8.777 0.443 RESID 27 (P): C 177.700 177.700 176.487 1.213 RESID 27 (P): CA 68.305 68.305 64.756 3.549 RESID 27 (P): CB 34.808 34.808 31.736 3.072 RESID 28 (E): N 115.072 115.072 114.964 0.108 RESID 28 (E): HA 4.355 4.355 4.289 0.066 RESID 28 (E): C 176.678 176.678 177.734 -1.056 RESID 28 (E): CA 58.546 58.546 56.369 2.177 RESID 28 (E): CB 32.793 32.793 29.415 3.378 RESID 28 (E): H 7.982 7.982 7.867 0.115 RESID 29 (G): N 109.421 109.421 108.752 0.669 RESID 29 (G): C 174.255 174.255 173.651 0.604 RESID 29 (G): CA 48.155 48.155 45.154 3.001 RESID 29 (G): H 8.475 8.475 8.629 -0.154 RESID 30 (K): N 124.700 124.700 120.563 4.137 RESID 30 (K): HA 4.285 4.285 4.574 -0.289 RESID 30 (K): C 176.457 176.457 175.181 1.276 RESID 30 (K): CA 59.603 59.603 54.338 5.265 RESID 30 (K): CB 35.501 35.501 34.262 1.239 RESID 30 (K): H 8.630 8.630 7.483 1.147 RESID 31 (I): N 125.775 125.775 125.213 0.562 RESID 31 (I): HA 4.550 4.550 4.397 0.153 RESID 31 (I): C 174.967 174.967 174.556 0.411 RESID 31 (I): CA 63.776 63.776 60.657 3.119 RESID 31 (I): CB 41.919 41.919 39.112 2.807 RESID 31 (I): H 8.377 8.377 8.444 -0.067 RESID 32 (Y): N 121.965 121.965 122.532 -0.567 RESID 32 (Y): HA 4.720 4.720 4.547 0.173 RESID 32 (Y): C 171.148 171.148 173.738 -2.590 RESID 32 (Y): CA 58.217 58.217 56.439 1.778 RESID 32 (Y): CB 42.538 42.538 41.629 0.909 RESID 32 (Y): H 8.529 8.529 8.876 -0.347 RESID 33 (Y): N 117.141 117.141 120.335 -3.194 RESID 33 (Y): HA 5.282 5.282 5.057 0.225 RESID 33 (Y): C 175.004 175.004 173.729 1.275 RESID 33 (Y): CA 59.386 59.386 55.815 3.571 RESID 33 (Y): CB 44.418 44.418 42.425 1.993 RESID 33 (Y): H 8.674 8.674 8.356 0.318 RESID 34 (Y): N 119.729 119.729 121.854 -2.125 RESID 34 (Y): HA 5.921 5.921 5.552 0.369 RESID 34 (Y): C 171.430 171.430 174.961 -3.531 RESID 34 (Y): CA 58.449 58.449 56.051 2.398 RESID 34 (Y): CB 45.584 45.584 41.851 3.733 RESID 34 (Y): H 9.237 9.237 9.370 -0.133 RESID 35 (H): N 125.241 125.241 122.027 3.214 RESID 35 (H): HA 3.863 3.863 5.014 -1.151 RESID 35 (H): C 178.528 178.528 175.469 3.059 RESID 35 (H): CA 57.708 57.708 54.836 2.872 RESID 35 (H): CB 34.788 34.788 32.467 2.321 RESID 35 (H): H 7.800 7.800 9.065 -1.265 RESID 36 (V): N 121.804 121.804 125.244 -3.440 RESID 36 (V): HA 3.690 3.690 3.830 -0.140 RESID 36 (V): C 176.525 176.525 176.653 -0.128 RESID 36 (V): CA 67.349 67.349 66.231 1.118 RESID 36 (V): CB 34.703 34.703 31.712 2.991 RESID 36 (V): H 8.323 8.323 9.446 -1.123 RESID 37 (I): N 120.602 120.602 114.215 6.387 RESID 37 (I): HA 4.142 4.142 3.977 0.165 RESID 37 (I): C 178.200 178.200 177.223 0.977 RESID 37 (I): CA 65.413 65.413 64.092 1.321 RESID 37 (I): CB 41.169 41.169 37.867 3.302 RESID 37 (I): H 8.812 8.812 7.977 0.835 RESID 38 (T): N 111.961 111.961 109.179 2.782 RESID 38 (T): HA 3.944 3.944 4.485 -0.541 RESID 38 (T): C 176.563 176.563 174.694 1.869 RESID 38 (T): CA 65.915 65.915 61.388 4.527 RESID 38 (T): CB 72.316 72.316 71.228 1.088 RESID 38 (T): H 8.846 8.846 7.713 1.133 RESID 39 (R): N 113.592 113.592 117.913 -4.321 RESID 39 (R): HA 3.952 3.952 4.037 -0.085 RESID 39 (R): C 175.565 175.565 175.356 0.209 RESID 39 (R): CA 59.765 59.765 57.345 2.420 RESID 39 (R): CB 29.195 29.195 26.978 2.217 RESID 39 (R): H 7.983 7.983 7.879 0.104 RESID 40 (Q): N 120.454 120.454 116.955 3.499 RESID 40 (Q): HA 4.197 4.197 4.534 -0.337 RESID 40 (Q): C 174.508 174.508 175.222 -0.714 RESID 40 (Q): CA 59.608 59.608 55.218 4.390 RESID 40 (Q): CB 32.329 32.329 30.334 1.995 RESID 40 (Q): H 7.724 7.724 7.986 -0.262 RESID 41 (T): N 113.435 113.435 116.298 -2.863 RESID 41 (T): HA 5.764 5.764 5.383 0.381 RESID 41 (T): C 174.484 174.484 174.085 0.399 RESID 41 (T): CA 62.769 62.769 60.462 2.307 RESID 41 (T): CB 75.116 75.116 71.426 3.690 RESID 41 (T): H 8.265 8.265 8.282 -0.017 RESID 42 (Q): N 116.543 116.543 123.375 -6.832 RESID 42 (Q): HA 4.756 4.756 4.772 -0.016 RESID 42 (Q): C 174.546 174.546 174.408 0.138 RESID 42 (Q): CA 57.974 57.974 54.681 3.293 RESID 42 (Q): CB 35.238 35.238 31.090 4.148 RESID 42 (Q): H 9.228 9.228 8.192 1.036 RESID 43 (W): N 119.648 119.648 120.763 -1.115 RESID 43 (W): HA 4.946 4.946 4.962 -0.016 RESID 43 (W): C 175.971 175.971 175.724 0.247 RESID 43 (W): CA 61.706 61.706 57.794 3.912 RESID 43 (W): CB 33.726 33.726 30.734 2.992 RESID 43 (W): H 8.726 8.726 8.677 0.049 RESID 44 (D): N 117.344 117.344 119.953 -2.609 RESID 44 (D): HA 5.069 5.069 4.704 0.365 RESID 44 (D): CA 54.394 54.394 52.773 1.621 RESID 44 (D): CB 43.405 43.405 41.756 1.649 RESID 44 (D): H 7.834 7.834 7.819 0.015 RESID 46 (P): HA 2.764 2.764 4.865 -2.101 RESID 46 (P): C 175.310 175.310 175.652 -0.342 RESID 46 (P): CA 63.603 63.603 62.508 1.095 RESID 46 (P): CB 33.170 33.170 32.788 0.382 RESID 47 (T): N 112.624 112.624 113.057 -0.433 RESID 47 (T): HA 4.196 4.196 4.523 -0.327 RESID 47 (T): C 174.020 174.020 174.081 -0.061 RESID 47 (T): CA 63.695 63.695 61.711 1.984 RESID 47 (T): CB 73.038 73.038 70.818 2.220 RESID 47 (T): H 7.706 7.706 7.727 -0.021 RESID 48 (W): N 123.454 123.454 127.104 -3.650 RESID 48 (W): HA 4.414 4.414 4.202 0.212 RESID 48 (W): C 175.670 175.670 174.626 1.044 RESID 48 (W): CA 60.331 60.331 60.198 0.133 RESID 48 (W): CB 32.420 32.420 29.911 2.509 RESID 48 (W): H 8.398 8.398 8.811 -0.413 RESID 49 (E): N 123.101 123.101 113.953 9.148 RESID 49 (E): HA 4.186 4.186 4.339 -0.153 RESID 49 (E): C 175.615 175.615 174.868 0.747 RESID 49 (E): CA 59.014 59.014 55.388 3.626 RESID 49 (E): CB 33.457 33.457 32.840 0.617 RESID 49 (E): H 8.250 8.250 7.723 0.527 RESID 50 (S): N 118.220 118.220 113.998 4.222 RESID 50 (S): HA 4.225 4.225 4.791 -0.566 RESID 50 (S): CB 66.182 66.182 63.816 2.366 RESID 50 (S): H 8.234 8.234 8.165 0.069 RESID 51 (P): HA 4.311 4.311 4.768 -0.457 RESID 51 (P): C 177.390 177.390 177.397 -0.007 RESID 51 (P): CA 66.340 66.340 62.362 3.978 RESID 51 (P): CB 34.865 34.865 32.855 2.010 RESID 52 (G): N 109.096 109.096 106.830 2.266 RESID 52 (G): C 173.834 173.834 173.686 0.148 RESID 52 (G): CA 47.930 47.930 46.551 1.379 RESID 52 (G): H 8.300 8.300 8.823 -0.523 RESID 53 (D): N 120.491 120.491 117.628 2.863 RESID 53 (D): HA 4.492 4.492 4.812 -0.320 RESID 53 (D): C 176.050 176.050 174.135 1.915 RESID 53 (D): CA 57.209 57.209 54.515 2.694 RESID 53 (D): CB 43.913 43.913 40.869 3.044 RESID 53 (D): H 8.161 8.161 7.983 0.178 RESID 54 (D): N 120.310 120.310 121.275 -0.965 RESID 54 (D): HA 4.482 4.482 4.860 -0.378 RESID 54 (D): C 175.814 175.814 176.443 -0.629 RESID 54 (D): CA 57.116 57.116 52.733 4.383 RESID 54 (D): CB 43.804 43.804 43.249 0.555 RESID 54 (D): H 8.278 8.278 7.933 0.345 RESID 55 (A): N 124.719 124.719 125.205 -0.486 RESID 55 (A): HA 4.293 4.293 4.147 0.146 RESID 55 (A): C 176.876 176.876 178.280 -1.404 RESID 55 (A): CA 55.248 55.248 53.792 1.456 RESID 55 (A): CB 22.142 22.142 18.964 3.178 RESID 55 (A): H 8.112 8.112 8.372 -0.260 N HA C CA CB H RESID 11 (K): 2.865 0.022 ----- 3.115 1.595 0.577 RESID 12 (P): ----- -0.115 0.993 3.162 2.060 ----- RESID 13 (K): 3.159 -0.480 0.213 5.838 -0.982 0.387 RESID 14 (T): 2.518 0.041 -0.193 2.608 5.730 -0.260 RESID 15 (I): -0.502 -0.137 0.117 3.528 2.787 0.501 RESID 16 (V): -0.376 -0.041 -0.301 3.560 4.224 -0.209 RESID 17 (L): -3.242 0.006 ----- 1.454 3.632 0.302 RESID 19 (P): ----- -0.258 1.059 3.340 1.839 ----- RESID 20 (N): -3.499 -0.940 -1.763 5.327 -1.224 0.752 RESID 21 (W): 0.040 0.418 1.972 0.612 5.995 -1.686 RESID 22 (K): 8.893 -0.172 -0.294 2.389 4.537 1.630 RESID 23 (T): -0.838 -0.034 0.071 2.343 3.383 -0.435 RESID 24 (A): -0.244 -0.422 -1.480 2.705 2.368 -0.396 RESID 25 (R): -3.748 -0.050 ----- 2.128 4.797 -0.577 RESID 26 (D): 3.612 ----- ----- ----- ----- 0.443 RESID 27 (P): ----- ----- 1.213 3.549 3.072 ----- RESID 28 (E): 0.108 0.066 -1.056 2.177 3.378 0.115 RESID 29 (G): 0.669 ----- 0.604 3.001 ----- -0.154 RESID 30 (K): 4.137 -0.289 1.276 5.265 1.239 1.147 RESID 31 (I): 0.562 0.153 0.411 3.119 2.807 -0.067 RESID 32 (Y): -0.567 0.173 -2.590 1.778 0.909 -0.347 RESID 33 (Y): -3.194 0.225 1.275 3.571 1.993 0.318 RESID 34 (Y): -2.125 0.369 -3.531 2.398 3.733 -0.133 RESID 35 (H): 3.214 -1.151 3.059 2.872 2.321 -1.265 RESID 36 (V): -3.440 -0.140 -0.128 1.118 2.991 -1.123 RESID 37 (I): 6.387 0.165 0.977 1.321 3.302 0.835 RESID 38 (T): 2.782 -0.541 1.869 4.527 1.088 1.133 RESID 39 (R): -4.321 -0.085 0.209 2.420 2.217 0.104 RESID 40 (Q): 3.499 -0.337 -0.714 4.390 1.995 -0.262 RESID 41 (T): -2.863 0.381 0.399 2.307 3.690 -0.017 RESID 42 (Q): -6.832 -0.016 0.138 3.293 4.148 1.036 RESID 43 (W): -1.115 -0.016 0.247 3.912 2.992 0.049 RESID 44 (D): -2.609 0.365 ----- 1.621 1.649 0.015 RESID 46 (P): ----- -2.101 -0.342 1.095 0.382 ----- RESID 47 (T): -0.433 -0.327 -0.061 1.984 2.220 -0.021 RESID 48 (W): -3.650 0.212 1.044 0.133 2.509 -0.413 RESID 49 (E): 9.148 -0.153 0.747 3.626 0.617 0.527 RESID 50 (S): 4.222 -0.566 ----- ----- 2.366 0.069 RESID 51 (P): ----- -0.457 -0.007 3.978 2.010 ----- RESID 52 (G): 2.266 ----- 0.148 1.379 ----- -0.523 RESID 53 (D): 2.863 -0.320 1.915 2.694 3.044 0.178 RESID 54 (D): -0.965 -0.378 -0.629 4.383 0.555 0.345 RESID 55 (A): -0.486 0.146 -1.404 1.456 3.178 -0.260 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 38 Average Difference: -0.418 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 43 Average Difference: 0.144 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 38 Average Difference: -0.173 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 3.080 ppm Count: 42 Average Difference: -2.810 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 2.972 ppm Count: 41 Average Difference: -2.557 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 38 Average Difference: -0.061 +/- 0.663 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.494 -0.075 RESID 10 (S): C 174.109 174.109 173.328 0.781 RESID 10 (S): CA 61.047 61.047 58.136 2.911 RESID 10 (S): CB 66.907 66.907 63.147 3.760 RESID 11 (K): N 124.545 124.545 123.999 0.546 RESID 11 (K): HA 4.534 4.534 4.739 -0.205 RESID 11 (K): CA 57.191 57.191 52.922 4.269 RESID 11 (K): CB 35.262 35.262 33.909 1.353 RESID 11 (K): H 8.431 8.431 7.276 1.155 RESID 12 (P): HA 4.327 4.327 4.420 -0.093 RESID 12 (P): C 176.676 176.676 175.919 0.757 RESID 12 (P): CA 65.816 65.816 62.657 3.159 RESID 12 (P): CB 34.987 34.987 32.301 2.686 RESID 13 (K): N 122.272 122.272 119.202 3.070 RESID 13 (K): HA 4.220 4.220 4.581 -0.361 RESID 13 (K): C 176.673 176.673 175.782 0.891 RESID 13 (K): CA 59.246 59.246 54.313 4.933 RESID 13 (K): CB 35.828 35.828 35.870 -0.042 RESID 13 (K): H 8.465 8.465 8.168 0.297 RESID 14 (T): N 117.331 117.331 114.695 2.636 RESID 14 (T): HA 4.219 4.219 4.030 0.189 RESID 14 (T): C 173.874 173.874 173.897 -0.023 RESID 14 (T): CA 64.768 64.768 62.002 2.767 RESID 14 (T): CB 72.651 72.651 66.617 6.034 RESID 14 (T): H 8.140 8.140 8.280 -0.140 RESID 15 (I): N 124.956 124.956 126.602 -1.646 RESID 15 (I): HA 4.066 4.066 4.116 -0.050 RESID 15 (I): C 175.420 175.420 175.227 0.193 RESID 15 (I): CA 63.826 63.826 60.398 3.428 RESID 15 (I): CB 41.706 41.706 38.028 3.679 RESID 15 (I): H 8.289 8.289 7.678 0.611 RESID 16 (V): N 127.336 127.336 128.778 -1.442 RESID 16 (V): HA 4.025 4.025 4.102 -0.077 RESID 16 (V): C 175.400 175.400 175.046 0.354 RESID 16 (V): CA 64.847 64.847 61.349 3.498 RESID 16 (V): CB 35.502 35.502 32.565 2.937 RESID 16 (V): H 8.197 8.197 8.257 -0.060 RESID 17 (L): N 127.613 127.613 131.152 -3.539 RESID 17 (L): HA 4.462 4.462 4.521 -0.059 RESID 17 (L): CA 55.132 55.132 53.211 1.921 RESID 17 (L): CB 44.755 44.755 40.853 3.901 RESID 17 (L): H 8.435 8.435 8.273 0.162 RESID 19 (P): HA 4.312 4.312 4.722 -0.410 RESID 19 (P): C 176.775 176.775 175.605 1.170 RESID 19 (P): CA 66.692 66.692 62.547 4.145 RESID 19 (P): CB 34.884 34.884 33.073 1.811 RESID 20 (N): N 111.502 111.502 117.244 -5.742 RESID 20 (N): HA 3.913 3.913 4.796 -0.883 RESID 20 (N): C 172.150 172.150 173.861 -1.711 RESID 20 (N): CA 57.945 57.945 53.185 4.760 RESID 20 (N): CB 39.728 39.728 39.521 0.207 RESID 20 (N): H 8.502 8.502 7.739 0.763 RESID 21 (W): N 117.470 117.470 117.205 0.265 RESID 21 (W): HA 5.004 5.004 4.555 0.449 RESID 21 (W): C 175.647 175.647 173.878 1.769 RESID 21 (W): CA 59.883 59.883 59.148 0.735 RESID 21 (W): CB 34.574 34.574 27.974 6.600 RESID 21 (W): H 7.338 7.338 8.889 -1.551 RESID 22 (K): N 121.420 121.420 113.546 7.874 RESID 22 (K): HA 4.513 4.513 4.427 0.086 RESID 22 (K): C 174.573 174.573 174.305 0.268 RESID 22 (K): CA 57.129 57.129 54.281 2.848 RESID 22 (K): CB 39.881 39.881 35.110 4.771 RESID 22 (K): H 9.028 9.028 7.306 1.722 RESID 23 (T): N 109.599 109.599 110.963 -1.364 RESID 23 (T): HA 4.955 4.955 5.249 -0.294 RESID 23 (T): C 173.380 173.380 173.531 -0.151 RESID 23 (T): CA 62.454 62.454 60.170 2.284 RESID 23 (T): CB 74.110 74.110 70.520 3.590 RESID 23 (T): H 7.792 7.792 8.271 -0.479 RESID 24 (A): N 125.966 125.966 127.684 -1.718 RESID 24 (A): HA 4.228 4.228 4.984 -0.756 RESID 24 (A): C 173.529 173.529 175.121 -1.592 RESID 24 (A): CA 53.587 53.587 50.755 2.832 RESID 24 (A): CB 24.835 24.835 22.462 2.373 RESID 24 (A): H 8.193 8.193 8.371 -0.178 RESID 25 (R): N 115.327 115.327 119.588 -4.261 RESID 25 (R): HA 5.163 5.163 5.084 0.079 RESID 25 (R): CA 56.797 56.797 54.984 1.812 RESID 25 (R): CB 36.306 36.306 32.297 4.009 RESID 25 (R): H 7.783 7.783 8.801 -1.018 RESID 26 (D): N 126.907 126.907 124.072 2.835 RESID 26 (D): H 9.220 9.220 8.444 0.776 RESID 27 (P): C 177.700 177.700 176.958 0.742 RESID 27 (P): CA 68.305 68.305 64.751 3.554 RESID 27 (P): CB 34.808 34.808 31.379 3.429 RESID 28 (E): N 115.072 115.072 116.147 -1.075 RESID 28 (E): HA 4.355 4.355 4.224 0.131 RESID 28 (E): C 176.678 176.678 177.672 -0.994 RESID 28 (E): CA 58.546 58.546 56.184 2.362 RESID 28 (E): CB 32.793 32.793 29.171 3.622 RESID 28 (E): H 7.982 7.982 7.956 0.026 RESID 29 (G): N 109.421 109.421 108.509 0.912 RESID 29 (G): C 174.255 174.255 174.109 0.146 RESID 29 (G): CA 48.155 48.155 45.130 3.025 RESID 29 (G): H 8.475 8.475 8.464 0.011 RESID 30 (K): N 124.700 124.700 121.377 3.323 RESID 30 (K): HA 4.285 4.285 4.663 -0.378 RESID 30 (K): C 176.457 176.457 174.539 1.918 RESID 30 (K): CA 59.603 59.603 53.928 5.676 RESID 30 (K): CB 35.501 35.501 33.537 1.964 RESID 30 (K): H 8.630 8.630 7.470 1.160 RESID 31 (I): N 125.775 125.775 123.338 2.437 RESID 31 (I): HA 4.550 4.550 4.412 0.138 RESID 31 (I): C 174.967 174.967 174.696 0.271 RESID 31 (I): CA 63.776 63.776 59.316 4.460 RESID 31 (I): CB 41.919 41.919 39.722 2.197 RESID 31 (I): H 8.377 8.377 8.398 -0.021 RESID 32 (Y): N 121.965 121.965 123.165 -1.200 RESID 32 (Y): HA 4.720 4.720 4.688 0.032 RESID 32 (Y): C 171.148 171.148 173.788 -2.640 RESID 32 (Y): CA 58.217 58.217 56.662 1.555 RESID 32 (Y): CB 42.538 42.538 42.010 0.528 RESID 32 (Y): H 8.529 8.529 8.996 -0.467 RESID 33 (Y): N 117.141 117.141 119.636 -2.495 RESID 33 (Y): HA 5.282 5.282 5.215 0.067 RESID 33 (Y): C 175.004 175.004 173.563 1.441 RESID 33 (Y): CA 59.386 59.386 56.180 3.206 RESID 33 (Y): CB 44.418 44.418 42.502 1.916 RESID 33 (Y): H 8.674 8.674 8.910 -0.236 RESID 34 (Y): N 119.729 119.729 122.031 -2.302 RESID 34 (Y): HA 5.921 5.921 5.654 0.267 RESID 34 (Y): C 171.430 171.430 174.779 -3.349 RESID 34 (Y): CA 58.449 58.449 56.188 2.261 RESID 34 (Y): CB 45.584 45.584 42.757 2.827 RESID 34 (Y): H 9.237 9.237 8.831 0.406 RESID 35 (H): N 125.241 125.241 121.771 3.470 RESID 35 (H): HA 3.863 3.863 5.011 -1.148 RESID 35 (H): C 178.528 178.528 175.436 3.092 RESID 35 (H): CA 57.708 57.708 54.337 3.371 RESID 35 (H): CB 34.788 34.788 32.636 2.152 RESID 35 (H): H 7.800 7.800 9.023 -1.223 RESID 36 (V): N 121.804 121.804 123.759 -1.955 RESID 36 (V): HA 3.690 3.690 3.787 -0.097 RESID 36 (V): C 176.525 176.525 176.904 -0.379 RESID 36 (V): CA 67.349 67.349 65.775 1.574 RESID 36 (V): CB 34.703 34.703 31.218 3.485 RESID 36 (V): H 8.323 8.323 8.968 -0.645 RESID 37 (I): N 120.602 120.602 113.255 7.347 RESID 37 (I): HA 4.142 4.142 3.813 0.329 RESID 37 (I): C 178.200 178.200 177.019 1.181 RESID 37 (I): CA 65.413 65.413 63.773 1.640 RESID 37 (I): CB 41.169 41.169 37.612 3.557 RESID 37 (I): H 8.812 8.812 7.563 1.249 RESID 38 (T): N 111.961 111.961 111.850 0.111 RESID 38 (T): HA 3.944 3.944 4.463 -0.519 RESID 38 (T): C 176.563 176.563 173.953 2.610 RESID 38 (T): CA 65.915 65.915 61.807 4.107 RESID 38 (T): CB 72.316 72.316 70.393 1.923 RESID 38 (T): H 8.846 8.846 7.652 1.194 RESID 39 (R): N 113.592 113.592 116.395 -2.803 RESID 39 (R): HA 3.952 3.952 3.975 -0.023 RESID 39 (R): C 175.565 175.565 175.331 0.234 RESID 39 (R): CA 59.765 59.765 57.281 2.484 RESID 39 (R): CB 29.195 29.195 26.806 2.389 RESID 39 (R): H 7.983 7.983 7.822 0.161 RESID 40 (Q): N 120.454 120.454 117.620 2.834 RESID 40 (Q): HA 4.197 4.197 4.521 -0.324 RESID 40 (Q): C 174.508 174.508 175.147 -0.639 RESID 40 (Q): CA 59.608 59.608 55.944 3.664 RESID 40 (Q): CB 32.329 32.329 30.097 2.232 RESID 40 (Q): H 7.724 7.724 7.643 0.081 RESID 41 (T): N 113.435 113.435 116.057 -2.622 RESID 41 (T): HA 5.764 5.764 5.267 0.497 RESID 41 (T): C 174.484 174.484 174.238 0.246 RESID 41 (T): CA 62.769 62.769 60.281 2.488 RESID 41 (T): CB 75.116 75.116 71.425 3.691 RESID 41 (T): H 8.265 8.265 8.125 0.140 RESID 42 (Q): N 116.543 116.543 120.575 -4.032 RESID 42 (Q): HA 4.756 4.756 4.729 0.027 RESID 42 (Q): C 174.546 174.546 176.369 -1.823 RESID 42 (Q): CA 57.974 57.974 54.752 3.222 RESID 42 (Q): CB 35.238 35.238 31.030 4.208 RESID 42 (Q): H 9.228 9.228 8.292 0.936 RESID 43 (W): N 119.648 119.648 122.259 -2.611 RESID 43 (W): HA 4.946 4.946 4.683 0.263 RESID 43 (W): C 175.971 175.971 176.085 -0.114 RESID 43 (W): CA 61.706 61.706 58.302 3.404 RESID 43 (W): CB 33.726 33.726 30.109 3.617 RESID 43 (W): H 8.726 8.726 8.740 -0.014 RESID 44 (D): N 117.344 117.344 119.862 -2.518 RESID 44 (D): HA 5.069 5.069 4.740 0.329 RESID 44 (D): CA 54.394 54.394 52.101 2.293 RESID 44 (D): CB 43.405 43.405 41.501 1.904 RESID 44 (D): H 7.834 7.834 7.908 -0.074 RESID 46 (P): HA 2.764 2.764 4.533 -1.769 RESID 46 (P): C 175.310 175.310 176.021 -0.711 RESID 46 (P): CA 63.603 63.603 64.016 -0.413 RESID 46 (P): CB 33.170 33.170 32.436 0.734 RESID 47 (T): N 112.624 112.624 107.685 4.939 RESID 47 (T): HA 4.196 4.196 4.461 -0.265 RESID 47 (T): C 174.020 174.020 173.579 0.441 RESID 47 (T): CA 63.695 63.695 60.934 2.760 RESID 47 (T): CB 73.038 73.038 71.175 1.863 RESID 47 (T): H 7.706 7.706 7.663 0.043 RESID 48 (W): N 123.454 123.454 125.393 -1.939 RESID 48 (W): HA 4.414 4.414 4.470 -0.056 RESID 48 (W): C 175.670 175.670 177.142 -1.472 RESID 48 (W): CA 60.331 60.331 60.111 0.220 RESID 48 (W): CB 32.420 32.420 30.097 2.323 RESID 48 (W): H 8.398 8.398 8.697 -0.299 RESID 49 (E): N 123.101 123.101 115.179 7.922 RESID 49 (E): HA 4.186 4.186 3.859 0.327 RESID 49 (E): C 175.615 175.615 175.796 -0.181 RESID 49 (E): CA 59.014 59.014 56.491 2.523 RESID 49 (E): CB 33.457 33.457 29.302 4.155 RESID 49 (E): H 8.250 8.250 7.994 0.256 RESID 50 (S): N 118.220 118.220 114.303 3.917 RESID 50 (S): HA 4.225 4.225 4.307 -0.082 RESID 50 (S): CB 66.182 66.182 63.685 2.497 RESID 50 (S): H 8.234 8.234 8.338 -0.104 RESID 51 (P): HA 4.311 4.311 4.484 -0.173 RESID 51 (P): C 177.390 177.390 177.363 0.027 RESID 51 (P): CA 66.340 66.340 63.034 3.306 RESID 51 (P): CB 34.865 34.865 31.864 3.001 RESID 52 (G): N 109.096 109.096 108.778 0.318 RESID 52 (G): C 173.834 173.834 173.560 0.274 RESID 52 (G): CA 47.930 47.930 45.521 2.409 RESID 52 (G): H 8.300 8.300 8.433 -0.133 RESID 53 (D): N 120.491 120.491 118.955 1.536 RESID 53 (D): HA 4.492 4.492 4.829 -0.337 RESID 53 (D): C 176.050 176.050 174.698 1.352 RESID 53 (D): CA 57.209 57.209 54.174 3.035 RESID 53 (D): CB 43.913 43.913 41.338 2.575 RESID 53 (D): H 8.161 8.161 8.357 -0.196 RESID 54 (D): N 120.310 120.310 120.163 0.147 RESID 54 (D): HA 4.482 4.482 4.779 -0.297 RESID 54 (D): C 175.814 175.814 175.859 -0.045 RESID 54 (D): CA 57.116 57.116 55.305 1.811 RESID 54 (D): CB 43.804 43.804 42.782 1.022 RESID 54 (D): H 8.278 8.278 8.511 -0.233 RESID 55 (A): N 124.719 124.719 121.448 3.271 RESID 55 (A): HA 4.293 4.293 4.545 -0.252 RESID 55 (A): C 176.876 176.876 175.920 0.956 RESID 55 (A): CA 55.248 55.248 51.887 3.361 RESID 55 (A): CB 22.142 22.142 20.308 1.834 RESID 55 (A): H 8.112 8.112 7.736 0.376 N HA C CA CB H RESID 11 (K): 0.546 -0.205 ----- 4.269 1.353 1.155 RESID 12 (P): ----- -0.093 0.757 3.159 2.686 ----- RESID 13 (K): 3.070 -0.361 0.891 4.933 -0.042 0.297 RESID 14 (T): 2.636 0.189 -0.023 2.767 6.034 -0.140 RESID 15 (I): -1.646 -0.050 0.193 3.428 3.679 0.611 RESID 16 (V): -1.442 -0.077 0.354 3.498 2.937 -0.060 RESID 17 (L): -3.539 -0.059 ----- 1.921 3.901 0.162 RESID 19 (P): ----- -0.410 1.170 4.145 1.811 ----- RESID 20 (N): -5.742 -0.883 -1.711 4.760 0.207 0.763 RESID 21 (W): 0.265 0.449 1.769 0.735 6.600 -1.551 RESID 22 (K): 7.874 0.086 0.268 2.848 4.771 1.722 RESID 23 (T): -1.364 -0.294 -0.151 2.284 3.590 -0.479 RESID 24 (A): -1.718 -0.756 -1.592 2.832 2.373 -0.178 RESID 25 (R): -4.261 0.079 ----- 1.812 4.009 -1.018 RESID 26 (D): 2.835 ----- ----- ----- ----- 0.776 RESID 27 (P): ----- ----- 0.742 3.554 3.429 ----- RESID 28 (E): -1.075 0.131 -0.994 2.362 3.622 0.026 RESID 29 (G): 0.912 ----- 0.146 3.025 ----- 0.011 RESID 30 (K): 3.323 -0.378 1.918 5.676 1.964 1.160 RESID 31 (I): 2.437 0.138 0.271 4.460 2.197 -0.021 RESID 32 (Y): -1.200 0.032 -2.640 1.555 0.528 -0.467 RESID 33 (Y): -2.495 0.067 1.441 3.206 1.916 -0.236 RESID 34 (Y): -2.302 0.267 -3.349 2.261 2.827 0.406 RESID 35 (H): 3.470 -1.148 3.092 3.371 2.152 -1.223 RESID 36 (V): -1.955 -0.097 -0.379 1.574 3.485 -0.645 RESID 37 (I): 7.347 0.329 1.181 1.640 3.557 1.249 RESID 38 (T): 0.111 -0.519 2.610 4.107 1.923 1.194 RESID 39 (R): -2.803 -0.023 0.234 2.484 2.389 0.161 RESID 40 (Q): 2.834 -0.324 -0.639 3.664 2.232 0.081 RESID 41 (T): -2.622 0.497 0.246 2.488 3.691 0.140 RESID 42 (Q): -4.032 0.027 -1.823 3.222 4.208 0.936 RESID 43 (W): -2.611 0.263 -0.114 3.404 3.617 -0.014 RESID 44 (D): -2.518 0.329 ----- 2.293 1.904 -0.074 RESID 46 (P): ----- -1.769 -0.711 -0.413 0.734 ----- RESID 47 (T): 4.939 -0.265 0.441 2.760 1.863 0.043 RESID 48 (W): -1.939 -0.056 -1.472 0.220 2.323 -0.299 RESID 49 (E): 7.922 0.327 -0.181 2.523 4.155 0.256 RESID 50 (S): 3.917 -0.082 ----- ----- 2.497 -0.104 RESID 51 (P): ----- -0.173 0.027 3.306 3.001 ----- RESID 52 (G): 0.318 ----- 0.274 2.409 ----- -0.133 RESID 53 (D): 1.536 -0.337 1.352 3.035 2.575 -0.196 RESID 54 (D): 0.147 -0.297 -0.045 1.811 1.022 -0.233 RESID 55 (A): 3.271 -0.252 0.956 3.361 1.834 0.376 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 38 Average Difference: -0.380 +/- 3.401 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 43 Average Difference: 0.114 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.310 ppm Count: 38 Average Difference: -0.139 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 3.085 ppm Count: 42 Average Difference: -2.849 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 3.090 ppm Count: 41 Average Difference: -2.764 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 38 Average Difference: -0.117 +/- 0.682 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.523 -0.104 RESID 10 (S): C 174.109 174.109 173.782 0.327 RESID 10 (S): CA 61.047 61.047 57.903 3.144 RESID 10 (S): CB 66.907 66.907 63.779 3.127 RESID 11 (K): N 124.545 124.545 125.844 -1.299 RESID 11 (K): HA 4.534 4.534 4.653 -0.119 RESID 11 (K): CA 57.191 57.191 53.106 4.085 RESID 11 (K): CB 35.262 35.262 32.597 2.665 RESID 11 (K): H 8.431 8.431 8.428 0.003 RESID 12 (P): HA 4.327 4.327 4.471 -0.144 RESID 12 (P): C 176.676 176.676 175.786 0.890 RESID 12 (P): CA 65.816 65.816 62.496 3.320 RESID 12 (P): CB 34.987 34.987 32.621 2.366 RESID 13 (K): N 122.272 122.272 118.976 3.296 RESID 13 (K): HA 4.220 4.220 4.585 -0.365 RESID 13 (K): C 176.673 176.673 176.031 0.642 RESID 13 (K): CA 59.246 59.246 54.429 4.816 RESID 13 (K): CB 35.828 35.828 35.982 -0.154 RESID 13 (K): H 8.465 8.465 8.250 0.215 RESID 14 (T): N 117.331 117.331 115.536 1.795 RESID 14 (T): HA 4.219 4.219 4.134 0.085 RESID 14 (T): C 173.874 173.874 173.564 0.310 RESID 14 (T): CA 64.768 64.768 62.069 2.699 RESID 14 (T): CB 72.651 72.651 66.686 5.965 RESID 14 (T): H 8.140 8.140 8.366 -0.226 RESID 15 (I): N 124.956 124.956 125.507 -0.551 RESID 15 (I): HA 4.066 4.066 4.137 -0.071 RESID 15 (I): C 175.420 175.420 175.313 0.107 RESID 15 (I): CA 63.826 63.826 60.513 3.313 RESID 15 (I): CB 41.706 41.706 38.410 3.296 RESID 15 (I): H 8.289 8.289 7.599 0.690 RESID 16 (V): N 127.336 127.336 128.774 -1.438 RESID 16 (V): HA 4.025 4.025 4.012 0.013 RESID 16 (V): C 175.400 175.400 175.738 -0.338 RESID 16 (V): CA 64.847 64.847 61.758 3.089 RESID 16 (V): CB 35.502 35.502 32.034 3.468 RESID 16 (V): H 8.197 8.197 8.322 -0.126 RESID 17 (L): N 127.613 127.613 130.728 -3.115 RESID 17 (L): HA 4.462 4.462 4.489 -0.027 RESID 17 (L): CA 55.132 55.132 53.227 1.905 RESID 17 (L): CB 44.755 44.755 41.370 3.385 RESID 17 (L): H 8.435 8.435 8.185 0.250 RESID 19 (P): HA 4.312 4.312 4.543 -0.231 RESID 19 (P): C 176.775 176.775 175.599 1.176 RESID 19 (P): CA 66.692 66.692 63.785 2.907 RESID 19 (P): CB 34.884 34.884 32.156 2.728 RESID 20 (N): N 111.502 111.502 115.854 -4.352 RESID 20 (N): HA 3.913 3.913 4.728 -0.815 RESID 20 (N): C 172.150 172.150 174.911 -2.761 RESID 20 (N): CA 57.945 57.945 51.886 6.059 RESID 20 (N): CB 39.728 39.728 38.891 0.837 RESID 20 (N): H 8.502 8.502 7.688 0.814 RESID 21 (W): N 117.470 117.470 116.895 0.575 RESID 21 (W): HA 5.004 5.004 4.018 0.986 RESID 21 (W): C 175.647 175.647 174.396 1.251 RESID 21 (W): CA 59.883 59.883 59.023 0.860 RESID 21 (W): CB 34.574 34.574 27.819 6.755 RESID 21 (W): H 7.338 7.338 8.556 -1.218 RESID 22 (K): N 121.420 121.420 114.163 7.257 RESID 22 (K): HA 4.513 4.513 4.831 -0.318 RESID 22 (K): C 174.573 174.573 174.740 -0.167 RESID 22 (K): CA 57.129 57.129 54.105 3.025 RESID 22 (K): CB 39.881 39.881 35.327 4.554 RESID 22 (K): H 9.028 9.028 7.195 1.833 RESID 23 (T): N 109.599 109.599 112.305 -2.706 RESID 23 (T): HA 4.955 4.955 5.568 -0.613 RESID 23 (T): C 173.380 173.380 174.263 -0.883 RESID 23 (T): CA 62.454 62.454 60.440 2.014 RESID 23 (T): CB 74.110 74.110 70.303 3.807 RESID 23 (T): H 7.792 7.792 8.331 -0.539 RESID 24 (A): N 125.966 125.966 128.969 -3.003 RESID 24 (A): HA 4.228 4.228 4.989 -0.761 RESID 24 (A): C 173.529 173.529 175.314 -1.785 RESID 24 (A): CA 53.587 53.587 50.401 3.186 RESID 24 (A): CB 24.835 24.835 22.673 2.162 RESID 24 (A): H 8.193 8.193 9.134 -0.941 RESID 25 (R): N 115.327 115.327 119.446 -4.119 RESID 25 (R): HA 5.163 5.163 5.492 -0.329 RESID 25 (R): CA 56.797 56.797 54.617 2.180 RESID 25 (R): CB 36.306 36.306 32.113 4.193 RESID 25 (R): H 7.783 7.783 8.459 -0.676 RESID 26 (D): N 126.907 126.907 123.284 3.623 RESID 26 (D): H 9.220 9.220 8.886 0.334 RESID 27 (P): C 177.700 177.700 176.827 0.873 RESID 27 (P): CA 68.305 68.305 64.870 3.435 RESID 27 (P): CB 34.808 34.808 31.408 3.400 RESID 28 (E): N 115.072 115.072 116.469 -1.397 RESID 28 (E): HA 4.355 4.355 4.297 0.058 RESID 28 (E): C 176.678 176.678 177.698 -1.020 RESID 28 (E): CA 58.546 58.546 56.088 2.458 RESID 28 (E): CB 32.793 32.793 29.366 3.427 RESID 28 (E): H 7.982 7.982 8.148 -0.166 RESID 29 (G): N 109.421 109.421 108.824 0.597 RESID 29 (G): C 174.255 174.255 173.976 0.279 RESID 29 (G): CA 48.155 48.155 44.930 3.225 RESID 29 (G): H 8.475 8.475 8.590 -0.115 RESID 30 (K): N 124.700 124.700 120.929 3.771 RESID 30 (K): HA 4.285 4.285 4.539 -0.254 RESID 30 (K): C 176.457 176.457 175.158 1.299 RESID 30 (K): CA 59.603 59.603 54.471 5.132 RESID 30 (K): CB 35.501 35.501 33.590 1.911 RESID 30 (K): H 8.630 8.630 7.578 1.052 RESID 31 (I): N 125.775 125.775 123.842 1.933 RESID 31 (I): HA 4.550 4.550 4.595 -0.045 RESID 31 (I): C 174.967 174.967 175.219 -0.252 RESID 31 (I): CA 63.776 63.776 59.559 4.217 RESID 31 (I): CB 41.919 41.919 39.278 2.641 RESID 31 (I): H 8.377 8.377 8.389 -0.012 RESID 32 (Y): N 121.965 121.965 125.257 -3.292 RESID 32 (Y): HA 4.720 4.720 4.691 0.029 RESID 32 (Y): C 171.148 171.148 173.561 -2.413 RESID 32 (Y): CA 58.217 58.217 56.837 1.380 RESID 32 (Y): CB 42.538 42.538 42.289 0.249 RESID 32 (Y): H 8.529 8.529 9.034 -0.505 RESID 33 (Y): N 117.141 117.141 121.068 -3.927 RESID 33 (Y): HA 5.282 5.282 5.475 -0.193 RESID 33 (Y): C 175.004 175.004 173.088 1.916 RESID 33 (Y): CA 59.386 59.386 55.642 3.744 RESID 33 (Y): CB 44.418 44.418 42.586 1.832 RESID 33 (Y): H 8.674 8.674 8.938 -0.264 RESID 34 (Y): N 119.729 119.729 122.062 -2.333 RESID 34 (Y): HA 5.921 5.921 5.069 0.852 RESID 34 (Y): C 171.430 171.430 173.837 -2.407 RESID 34 (Y): CA 58.449 58.449 55.869 2.580 RESID 34 (Y): CB 45.584 45.584 42.064 3.520 RESID 34 (Y): H 9.237 9.237 8.637 0.600 RESID 35 (H): N 125.241 125.241 120.290 4.951 RESID 35 (H): HA 3.863 3.863 4.929 -1.066 RESID 35 (H): C 178.528 178.528 175.399 3.129 RESID 35 (H): CA 57.708 57.708 54.568 3.140 RESID 35 (H): CB 34.788 34.788 32.583 2.205 RESID 35 (H): H 7.800 7.800 8.946 -1.146 RESID 36 (V): N 121.804 121.804 126.554 -4.750 RESID 36 (V): HA 3.690 3.690 3.612 0.078 RESID 36 (V): C 176.525 176.525 177.571 -1.046 RESID 36 (V): CA 67.349 67.349 65.789 1.560 RESID 36 (V): CB 34.703 34.703 31.703 3.001 RESID 36 (V): H 8.323 8.323 8.800 -0.477 RESID 37 (I): N 120.602 120.602 116.438 4.164 RESID 37 (I): HA 4.142 4.142 3.685 0.457 RESID 37 (I): C 178.200 178.200 177.031 1.169 RESID 37 (I): CA 65.413 65.413 64.388 1.025 RESID 37 (I): CB 41.169 41.169 37.676 3.493 RESID 37 (I): H 8.812 8.812 8.077 0.735 RESID 38 (T): N 111.961 111.961 109.093 2.868 RESID 38 (T): HA 3.944 3.944 4.413 -0.469 RESID 38 (T): C 176.563 176.563 174.039 2.524 RESID 38 (T): CA 65.915 65.915 60.929 4.986 RESID 38 (T): CB 72.316 72.316 70.832 1.484 RESID 38 (T): H 8.846 8.846 7.730 1.116 RESID 39 (R): N 113.592 113.592 118.710 -5.118 RESID 39 (R): HA 3.952 3.952 3.847 0.105 RESID 39 (R): C 175.565 175.565 175.532 0.033 RESID 39 (R): CA 59.765 59.765 57.083 2.682 RESID 39 (R): CB 29.195 29.195 27.168 2.027 RESID 39 (R): H 7.983 7.983 7.688 0.295 RESID 40 (Q): N 120.454 120.454 116.949 3.505 RESID 40 (Q): HA 4.197 4.197 4.562 -0.365 RESID 40 (Q): C 174.508 174.508 175.089 -0.581 RESID 40 (Q): CA 59.608 59.608 55.020 4.588 RESID 40 (Q): CB 32.329 32.329 30.241 2.088 RESID 40 (Q): H 7.724 7.724 7.775 -0.051 RESID 41 (T): N 113.435 113.435 115.613 -2.178 RESID 41 (T): HA 5.764 5.764 5.043 0.721 RESID 41 (T): C 174.484 174.484 174.646 -0.162 RESID 41 (T): CA 62.769 62.769 60.673 2.096 RESID 41 (T): CB 75.116 75.116 71.531 3.585 RESID 41 (T): H 8.265 8.265 8.206 0.059 RESID 42 (Q): N 116.543 116.543 121.958 -5.415 RESID 42 (Q): HA 4.756 4.756 4.595 0.161 RESID 42 (Q): C 174.546 174.546 176.426 -1.880 RESID 42 (Q): CA 57.974 57.974 54.344 3.630 RESID 42 (Q): CB 35.238 35.238 30.114 5.124 RESID 42 (Q): H 9.228 9.228 8.079 1.149 RESID 43 (W): N 119.648 119.648 122.169 -2.521 RESID 43 (W): HA 4.946 4.946 4.661 0.285 RESID 43 (W): C 175.971 175.971 176.134 -0.163 RESID 43 (W): CA 61.706 61.706 57.573 4.133 RESID 43 (W): CB 33.726 33.726 29.599 4.127 RESID 43 (W): H 8.726 8.726 8.464 0.262 RESID 44 (D): N 117.344 117.344 119.423 -2.079 RESID 44 (D): HA 5.069 5.069 4.832 0.237 RESID 44 (D): CA 54.394 54.394 51.925 2.469 RESID 44 (D): CB 43.405 43.405 41.649 1.756 RESID 44 (D): H 7.834 7.834 7.955 -0.121 RESID 46 (P): HA 2.764 2.764 4.453 -1.689 RESID 46 (P): C 175.310 175.310 176.479 -1.169 RESID 46 (P): CA 63.603 63.603 63.319 0.284 RESID 46 (P): CB 33.170 33.170 32.894 0.276 RESID 47 (T): N 112.624 112.624 112.566 0.058 RESID 47 (T): HA 4.196 4.196 4.623 -0.427 RESID 47 (T): C 174.020 174.020 174.275 -0.255 RESID 47 (T): CA 63.695 63.695 61.596 2.099 RESID 47 (T): CB 73.038 73.038 71.346 1.692 RESID 47 (T): H 7.706 7.706 7.855 -0.149 RESID 48 (W): N 123.454 123.454 127.156 -3.702 RESID 48 (W): HA 4.414 4.414 4.305 0.109 RESID 48 (W): C 175.670 175.670 175.150 0.520 RESID 48 (W): CA 60.331 60.331 60.522 -0.191 RESID 48 (W): CB 32.420 32.420 30.031 2.389 RESID 48 (W): H 8.398 8.398 8.817 -0.419 RESID 49 (E): N 123.101 123.101 115.578 7.523 RESID 49 (E): HA 4.186 4.186 4.099 0.087 RESID 49 (E): C 175.615 175.615 174.630 0.985 RESID 49 (E): CA 59.014 59.014 55.678 3.336 RESID 49 (E): CB 33.457 33.457 31.527 1.930 RESID 49 (E): H 8.250 8.250 7.974 0.276 RESID 50 (S): N 118.220 118.220 112.191 6.029 RESID 50 (S): HA 4.225 4.225 4.694 -0.469 RESID 50 (S): CB 66.182 66.182 64.335 1.847 RESID 50 (S): H 8.234 8.234 8.401 -0.167 RESID 51 (P): HA 4.311 4.311 4.677 -0.366 RESID 51 (P): C 177.390 177.390 177.473 -0.083 RESID 51 (P): CA 66.340 66.340 62.325 4.016 RESID 51 (P): CB 34.865 34.865 32.831 2.034 RESID 52 (G): N 109.096 109.096 107.274 1.822 RESID 52 (G): C 173.834 173.834 174.231 -0.397 RESID 52 (G): CA 47.930 47.930 46.427 1.503 RESID 52 (G): H 8.300 8.300 8.391 -0.091 RESID 53 (D): N 120.491 120.491 116.479 4.012 RESID 53 (D): HA 4.492 4.492 4.594 -0.102 RESID 53 (D): C 176.050 176.050 173.993 2.057 RESID 53 (D): CA 57.209 57.209 53.501 3.708 RESID 53 (D): CB 43.913 43.913 41.242 2.671 RESID 53 (D): H 8.161 8.161 8.045 0.116 RESID 54 (D): N 120.310 120.310 120.208 0.102 RESID 54 (D): HA 4.482 4.482 4.646 -0.164 RESID 54 (D): C 175.814 175.814 177.236 -1.422 RESID 54 (D): CA 57.116 57.116 52.863 4.253 RESID 54 (D): CB 43.804 43.804 41.936 1.868 RESID 54 (D): H 8.278 8.278 7.684 0.594 RESID 55 (A): N 124.719 124.719 122.362 2.357 RESID 55 (A): HA 4.293 4.293 4.143 0.150 RESID 55 (A): C 176.876 176.876 177.623 -0.747 RESID 55 (A): CA 55.248 55.248 53.527 1.721 RESID 55 (A): CB 22.142 22.142 18.884 3.258 RESID 55 (A): H 8.112 8.112 8.462 -0.350 N HA C CA CB H RESID 11 (K): -1.299 -0.119 ----- 4.085 2.665 0.003 RESID 12 (P): ----- -0.144 0.890 3.320 2.366 ----- RESID 13 (K): 3.296 -0.365 0.642 4.816 -0.154 0.215 RESID 14 (T): 1.795 0.085 0.310 2.699 5.965 -0.226 RESID 15 (I): -0.551 -0.071 0.107 3.313 3.296 0.690 RESID 16 (V): -1.438 0.013 -0.338 3.089 3.468 -0.126 RESID 17 (L): -3.115 -0.027 ----- 1.905 3.385 0.250 RESID 19 (P): ----- -0.231 1.176 2.907 2.728 ----- RESID 20 (N): -4.352 -0.815 -2.761 6.059 0.837 0.814 RESID 21 (W): 0.575 0.986 1.251 0.860 6.755 -1.218 RESID 22 (K): 7.257 -0.318 -0.167 3.025 4.554 1.833 RESID 23 (T): -2.706 -0.613 -0.883 2.014 3.807 -0.539 RESID 24 (A): -3.003 -0.761 -1.785 3.186 2.162 -0.941 RESID 25 (R): -4.119 -0.329 ----- 2.180 4.193 -0.676 RESID 26 (D): 3.623 ----- ----- ----- ----- 0.334 RESID 27 (P): ----- ----- 0.873 3.435 3.400 ----- RESID 28 (E): -1.397 0.058 -1.020 2.458 3.427 -0.166 RESID 29 (G): 0.597 ----- 0.279 3.225 ----- -0.115 RESID 30 (K): 3.771 -0.254 1.299 5.132 1.911 1.052 RESID 31 (I): 1.933 -0.045 -0.252 4.217 2.641 -0.012 RESID 32 (Y): -3.292 0.029 -2.413 1.380 0.249 -0.505 RESID 33 (Y): -3.927 -0.193 1.916 3.744 1.832 -0.264 RESID 34 (Y): -2.333 0.852 -2.407 2.580 3.520 0.600 RESID 35 (H): 4.951 -1.066 3.129 3.140 2.205 -1.146 RESID 36 (V): -4.750 0.078 -1.046 1.560 3.001 -0.477 RESID 37 (I): 4.164 0.457 1.169 1.025 3.493 0.735 RESID 38 (T): 2.868 -0.469 2.524 4.986 1.484 1.116 RESID 39 (R): -5.118 0.105 0.033 2.682 2.027 0.295 RESID 40 (Q): 3.505 -0.365 -0.581 4.588 2.088 -0.051 RESID 41 (T): -2.178 0.721 -0.162 2.096 3.585 0.059 RESID 42 (Q): -5.415 0.161 -1.880 3.630 5.124 1.149 RESID 43 (W): -2.521 0.285 -0.163 4.133 4.127 0.262 RESID 44 (D): -2.079 0.237 ----- 2.469 1.756 -0.121 RESID 46 (P): ----- -1.689 -1.169 0.284 0.276 ----- RESID 47 (T): 0.058 -0.427 -0.255 2.099 1.692 -0.149 RESID 48 (W): -3.702 0.109 0.520 -0.191 2.389 -0.419 RESID 49 (E): 7.523 0.087 0.985 3.336 1.930 0.276 RESID 50 (S): 6.029 -0.469 ----- ----- 1.847 -0.167 RESID 51 (P): ----- -0.366 -0.083 4.016 2.034 ----- RESID 52 (G): 1.822 ----- -0.397 1.503 ----- -0.091 RESID 53 (D): 4.012 -0.102 2.057 3.708 2.671 0.116 RESID 54 (D): 0.102 -0.164 -1.422 4.253 1.868 0.594 RESID 55 (A): 2.357 0.150 -0.747 1.721 3.258 -0.350 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 38 Average Difference: -0.077 +/- 3.622 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 43 Average Difference: 0.104 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 38 Average Difference: 0.012 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 3.226 ppm Count: 42 Average Difference: -2.948 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 3.086 ppm Count: 41 Average Difference: -2.756 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 38 Average Difference: -0.069 +/- 0.641 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.499 -0.080 RESID 10 (S): C 174.109 174.109 173.679 0.430 RESID 10 (S): CA 61.047 61.047 58.102 2.945 RESID 10 (S): CB 66.907 66.907 64.414 2.493 RESID 11 (K): N 124.545 124.545 123.405 1.140 RESID 11 (K): HA 4.534 4.534 4.390 0.144 RESID 11 (K): CA 57.191 57.191 54.839 2.352 RESID 11 (K): CB 35.262 35.262 31.879 3.383 RESID 11 (K): H 8.431 8.431 7.858 0.573 RESID 12 (P): HA 4.327 4.327 4.416 -0.089 RESID 12 (P): C 176.676 176.676 175.640 1.036 RESID 12 (P): CA 65.816 65.816 62.539 3.276 RESID 12 (P): CB 34.987 34.987 33.387 1.600 RESID 13 (K): N 122.272 122.272 118.943 3.329 RESID 13 (K): HA 4.220 4.220 4.683 -0.463 RESID 13 (K): C 176.673 176.673 175.381 1.292 RESID 13 (K): CA 59.246 59.246 54.204 5.042 RESID 13 (K): CB 35.828 35.828 36.410 -0.582 RESID 13 (K): H 8.465 8.465 8.260 0.205 RESID 14 (T): N 117.331 117.331 115.119 2.212 RESID 14 (T): HA 4.219 4.219 4.035 0.184 RESID 14 (T): C 173.874 173.874 173.988 -0.114 RESID 14 (T): CA 64.768 64.768 61.816 2.952 RESID 14 (T): CB 72.651 72.651 66.850 5.801 RESID 14 (T): H 8.140 8.140 8.253 -0.113 RESID 15 (I): N 124.956 124.956 125.087 -0.131 RESID 15 (I): HA 4.066 4.066 4.100 -0.034 RESID 15 (I): C 175.420 175.420 175.610 -0.190 RESID 15 (I): CA 63.826 63.826 60.578 3.248 RESID 15 (I): CB 41.706 41.706 38.934 2.772 RESID 15 (I): H 8.289 8.289 7.524 0.765 RESID 16 (V): N 127.336 127.336 127.685 -0.349 RESID 16 (V): HA 4.025 4.025 4.014 0.011 RESID 16 (V): C 175.400 175.400 176.034 -0.634 RESID 16 (V): CA 64.847 64.847 61.594 3.252 RESID 16 (V): CB 35.502 35.502 32.041 3.462 RESID 16 (V): H 8.197 8.197 8.207 -0.010 RESID 17 (L): N 127.613 127.613 130.405 -2.792 RESID 17 (L): HA 4.462 4.462 4.593 -0.131 RESID 17 (L): CA 55.132 55.132 52.370 2.762 RESID 17 (L): CB 44.755 44.755 41.811 2.944 RESID 17 (L): H 8.435 8.435 8.310 0.125 RESID 19 (P): HA 4.312 4.312 4.179 0.133 RESID 19 (P): C 176.775 176.775 175.950 0.825 RESID 19 (P): CA 66.692 66.692 64.496 2.196 RESID 19 (P): CB 34.884 34.884 30.699 4.185 RESID 20 (N): N 111.502 111.502 115.197 -3.695 RESID 20 (N): HA 3.913 3.913 4.918 -1.005 RESID 20 (N): C 172.150 172.150 174.319 -2.169 RESID 20 (N): CA 57.945 57.945 53.129 4.816 RESID 20 (N): CB 39.728 39.728 39.856 -0.128 RESID 20 (N): H 8.502 8.502 7.629 0.873 RESID 21 (W): N 117.470 117.470 119.553 -2.083 RESID 21 (W): HA 5.004 5.004 4.598 0.406 RESID 21 (W): C 175.647 175.647 174.490 1.157 RESID 21 (W): CA 59.883 59.883 58.538 1.345 RESID 21 (W): CB 34.574 34.574 28.649 5.925 RESID 21 (W): H 7.338 7.338 8.840 -1.502 RESID 22 (K): N 121.420 121.420 114.658 6.762 RESID 22 (K): HA 4.513 4.513 4.474 0.039 RESID 22 (K): C 174.573 174.573 173.843 0.730 RESID 22 (K): CA 57.129 57.129 53.890 3.239 RESID 22 (K): CB 39.881 39.881 35.026 4.856 RESID 22 (K): H 9.028 9.028 7.463 1.565 RESID 23 (T): N 109.599 109.599 110.668 -1.069 RESID 23 (T): HA 4.955 4.955 4.943 0.012 RESID 23 (T): C 173.380 173.380 173.376 0.004 RESID 23 (T): CA 62.454 62.454 60.025 2.429 RESID 23 (T): CB 74.110 74.110 70.657 3.453 RESID 23 (T): H 7.792 7.792 8.115 -0.323 RESID 24 (A): N 125.966 125.966 125.790 0.176 RESID 24 (A): HA 4.228 4.228 4.511 -0.283 RESID 24 (A): C 173.529 173.529 174.307 -0.778 RESID 24 (A): CA 53.587 53.587 50.765 2.822 RESID 24 (A): CB 24.835 24.835 22.137 2.697 RESID 24 (A): H 8.193 8.193 8.138 0.055 RESID 25 (R): N 115.327 115.327 118.019 -2.692 RESID 25 (R): HA 5.163 5.163 4.805 0.358 RESID 25 (R): CA 56.797 56.797 54.519 2.278 RESID 25 (R): CB 36.306 36.306 32.742 3.564 RESID 25 (R): H 7.783 7.783 8.422 -0.639 RESID 26 (D): N 126.907 126.907 124.385 2.522 RESID 26 (D): H 9.220 9.220 8.975 0.245 RESID 27 (P): C 177.700 177.700 176.976 0.724 RESID 27 (P): CA 68.305 68.305 65.076 3.228 RESID 27 (P): CB 34.808 34.808 31.479 3.329 RESID 28 (E): N 115.072 115.072 117.039 -1.967 RESID 28 (E): HA 4.355 4.355 4.233 0.122 RESID 28 (E): C 176.678 176.678 177.546 -0.868 RESID 28 (E): CA 58.546 58.546 56.170 2.376 RESID 28 (E): CB 32.793 32.793 29.208 3.585 RESID 28 (E): H 7.982 7.982 8.112 -0.130 RESID 29 (G): N 109.421 109.421 108.902 0.519 RESID 29 (G): C 174.255 174.255 173.470 0.785 RESID 29 (G): CA 48.155 48.155 44.744 3.411 RESID 29 (G): H 8.475 8.475 8.491 -0.016 RESID 30 (K): N 124.700 124.700 121.665 3.035 RESID 30 (K): HA 4.285 4.285 4.624 -0.339 RESID 30 (K): C 176.457 176.457 174.877 1.580 RESID 30 (K): CA 59.603 59.603 54.803 4.800 RESID 30 (K): CB 35.501 35.501 33.594 1.907 RESID 30 (K): H 8.630 8.630 7.443 1.187 RESID 31 (I): N 125.775 125.775 126.373 -0.598 RESID 31 (I): HA 4.550 4.550 4.396 0.154 RESID 31 (I): C 174.967 174.967 175.077 -0.110 RESID 31 (I): CA 63.776 63.776 60.095 3.681 RESID 31 (I): CB 41.919 41.919 39.488 2.431 RESID 31 (I): H 8.377 8.377 8.564 -0.187 RESID 32 (Y): N 121.965 121.965 121.031 0.934 RESID 32 (Y): HA 4.720 4.720 4.782 -0.062 RESID 32 (Y): C 171.148 171.148 172.461 -1.313 RESID 32 (Y): CA 58.217 58.217 55.256 2.961 RESID 32 (Y): CB 42.538 42.538 39.794 2.744 RESID 32 (Y): H 8.529 8.529 8.694 -0.165 RESID 33 (Y): N 117.141 117.141 120.424 -3.283 RESID 33 (Y): HA 5.282 5.282 5.410 -0.128 RESID 33 (Y): C 175.004 175.004 173.653 1.351 RESID 33 (Y): CA 59.386 59.386 55.339 4.047 RESID 33 (Y): CB 44.418 44.418 42.459 1.959 RESID 33 (Y): H 8.674 8.674 8.934 -0.260 RESID 34 (Y): N 119.729 119.729 123.063 -3.334 RESID 34 (Y): HA 5.921 5.921 5.937 -0.016 RESID 34 (Y): C 171.430 171.430 174.676 -3.246 RESID 34 (Y): CA 58.449 58.449 56.339 2.110 RESID 34 (Y): CB 45.584 45.584 42.797 2.787 RESID 34 (Y): H 9.237 9.237 9.190 0.047 RESID 35 (H): N 125.241 125.241 121.779 3.462 RESID 35 (H): HA 3.863 3.863 5.398 -1.535 RESID 35 (H): C 178.528 178.528 175.916 2.612 RESID 35 (H): CA 57.708 57.708 53.541 4.167 RESID 35 (H): CB 34.788 34.788 33.023 1.765 RESID 35 (H): H 7.800 7.800 8.785 -0.985 RESID 36 (V): N 121.804 121.804 126.351 -4.547 RESID 36 (V): HA 3.690 3.690 3.787 -0.097 RESID 36 (V): C 176.525 176.525 176.942 -0.417 RESID 36 (V): CA 67.349 67.349 65.663 1.686 RESID 36 (V): CB 34.703 34.703 31.898 2.805 RESID 36 (V): H 8.323 8.323 9.250 -0.927 RESID 37 (I): N 120.602 120.602 113.538 7.064 RESID 37 (I): HA 4.142 4.142 3.742 0.400 RESID 37 (I): C 178.200 178.200 177.262 0.938 RESID 37 (I): CA 65.413 65.413 63.888 1.525 RESID 37 (I): CB 41.169 41.169 37.598 3.571 RESID 37 (I): H 8.812 8.812 7.511 1.301 RESID 38 (T): N 111.961 111.961 113.330 -1.369 RESID 38 (T): HA 3.944 3.944 4.423 -0.479 RESID 38 (T): C 176.563 176.563 174.745 1.818 RESID 38 (T): CA 65.915 65.915 62.007 3.908 RESID 38 (T): CB 72.316 72.316 70.743 1.573 RESID 38 (T): H 8.846 8.846 7.513 1.333 RESID 39 (R): N 113.592 113.592 116.329 -2.737 RESID 39 (R): HA 3.952 3.952 3.911 0.041 RESID 39 (R): C 175.565 175.565 175.220 0.345 RESID 39 (R): CA 59.765 59.765 57.443 2.322 RESID 39 (R): CB 29.195 29.195 27.147 2.048 RESID 39 (R): H 7.983 7.983 7.681 0.302 RESID 40 (Q): N 120.454 120.454 118.136 2.318 RESID 40 (Q): HA 4.197 4.197 4.551 -0.354 RESID 40 (Q): C 174.508 174.508 175.253 -0.745 RESID 40 (Q): CA 59.608 59.608 55.956 3.652 RESID 40 (Q): CB 32.329 32.329 29.367 2.962 RESID 40 (Q): H 7.724 7.724 7.768 -0.044 RESID 41 (T): N 113.435 113.435 115.926 -2.491 RESID 41 (T): HA 5.764 5.764 5.414 0.350 RESID 41 (T): C 174.484 174.484 174.755 -0.271 RESID 41 (T): CA 62.769 62.769 60.422 2.347 RESID 41 (T): CB 75.116 75.116 70.737 4.378 RESID 41 (T): H 8.265 8.265 8.396 -0.131 RESID 42 (Q): N 116.543 116.543 121.993 -5.450 RESID 42 (Q): HA 4.756 4.756 4.728 0.028 RESID 42 (Q): C 174.546 174.546 175.915 -1.369 RESID 42 (Q): CA 57.974 57.974 54.813 3.161 RESID 42 (Q): CB 35.238 35.238 30.284 4.954 RESID 42 (Q): H 9.228 9.228 8.746 0.482 RESID 43 (W): N 119.648 119.648 121.695 -2.047 RESID 43 (W): HA 4.946 4.946 4.651 0.295 RESID 43 (W): C 175.971 175.971 175.965 0.006 RESID 43 (W): CA 61.706 61.706 57.304 4.402 RESID 43 (W): CB 33.726 33.726 30.765 2.961 RESID 43 (W): H 8.726 8.726 8.556 0.170 RESID 44 (D): N 117.344 117.344 120.674 -3.330 RESID 44 (D): HA 5.069 5.069 4.739 0.330 RESID 44 (D): CA 54.394 54.394 52.768 1.626 RESID 44 (D): CB 43.405 43.405 42.011 1.393 RESID 44 (D): H 7.834 7.834 7.877 -0.043 RESID 46 (P): HA 2.764 2.764 4.691 -1.927 RESID 46 (P): C 175.310 175.310 176.289 -0.979 RESID 46 (P): CA 63.603 63.603 62.460 1.143 RESID 46 (P): CB 33.170 33.170 32.676 0.494 RESID 47 (T): N 112.624 112.624 110.862 1.762 RESID 47 (T): HA 4.196 4.196 4.495 -0.299 RESID 47 (T): C 174.020 174.020 174.640 -0.620 RESID 47 (T): CA 63.695 63.695 61.313 2.382 RESID 47 (T): CB 73.038 73.038 70.846 2.192 RESID 47 (T): H 7.706 7.706 8.116 -0.410 RESID 48 (W): N 123.454 123.454 125.508 -2.054 RESID 48 (W): HA 4.414 4.414 4.200 0.214 RESID 48 (W): C 175.670 175.670 174.993 0.677 RESID 48 (W): CA 60.331 60.331 60.661 -0.330 RESID 48 (W): CB 32.420 32.420 30.038 2.382 RESID 48 (W): H 8.398 8.398 8.773 -0.375 RESID 49 (E): N 123.101 123.101 115.544 7.557 RESID 49 (E): HA 4.186 4.186 4.167 0.019 RESID 49 (E): C 175.615 175.615 175.055 0.560 RESID 49 (E): CA 59.014 59.014 55.484 3.530 RESID 49 (E): CB 33.457 33.457 32.179 1.278 RESID 49 (E): H 8.250 8.250 7.930 0.320 RESID 50 (S): N 118.220 118.220 113.197 5.023 RESID 50 (S): HA 4.225 4.225 4.759 -0.534 RESID 50 (S): CB 66.182 66.182 63.568 2.614 RESID 50 (S): H 8.234 8.234 8.269 -0.035 RESID 51 (P): HA 4.311 4.311 4.597 -0.286 RESID 51 (P): C 177.390 177.390 177.845 -0.455 RESID 51 (P): CA 66.340 66.340 63.291 3.049 RESID 51 (P): CB 34.865 34.865 31.983 2.882 RESID 52 (G): N 109.096 109.096 109.912 -0.816 RESID 52 (G): C 173.834 173.834 173.555 0.279 RESID 52 (G): CA 47.930 47.930 46.401 1.529 RESID 52 (G): H 8.300 8.300 8.352 -0.052 RESID 53 (D): N 120.491 120.491 120.346 0.145 RESID 53 (D): HA 4.492 4.492 4.722 -0.230 RESID 53 (D): C 176.050 176.050 174.258 1.792 RESID 53 (D): CA 57.209 57.209 53.716 3.493 RESID 53 (D): CB 43.913 43.913 41.330 2.583 RESID 53 (D): H 8.161 8.161 8.070 0.091 RESID 54 (D): N 120.310 120.310 120.613 -0.303 RESID 54 (D): HA 4.482 4.482 4.701 -0.219 RESID 54 (D): C 175.814 175.814 176.366 -0.552 RESID 54 (D): CA 57.116 57.116 52.424 4.692 RESID 54 (D): CB 43.804 43.804 43.054 0.750 RESID 54 (D): H 8.278 8.278 7.645 0.633 RESID 55 (A): N 124.719 124.719 122.633 2.086 RESID 55 (A): HA 4.293 4.293 4.282 0.011 RESID 55 (A): C 176.876 176.876 177.530 -0.654 RESID 55 (A): CA 55.248 55.248 52.605 2.643 RESID 55 (A): CB 22.142 22.142 18.941 3.201 RESID 55 (A): H 8.112 8.112 8.507 -0.395 N HA C CA CB H RESID 11 (K): 1.140 0.144 ----- 2.352 3.383 0.573 RESID 12 (P): ----- -0.089 1.036 3.276 1.600 ----- RESID 13 (K): 3.329 -0.463 1.292 5.042 -0.582 0.205 RESID 14 (T): 2.212 0.184 -0.114 2.952 5.801 -0.113 RESID 15 (I): -0.131 -0.034 -0.190 3.248 2.772 0.765 RESID 16 (V): -0.349 0.011 -0.634 3.252 3.462 -0.010 RESID 17 (L): -2.792 -0.131 ----- 2.762 2.944 0.125 RESID 19 (P): ----- 0.133 0.825 2.196 4.185 ----- RESID 20 (N): -3.695 -1.005 -2.169 4.816 -0.128 0.873 RESID 21 (W): -2.083 0.406 1.157 1.345 5.925 -1.502 RESID 22 (K): 6.762 0.039 0.730 3.239 4.856 1.565 RESID 23 (T): -1.069 0.012 0.004 2.429 3.453 -0.323 RESID 24 (A): 0.176 -0.283 -0.778 2.822 2.697 0.055 RESID 25 (R): -2.692 0.358 ----- 2.278 3.564 -0.639 RESID 26 (D): 2.522 ----- ----- ----- ----- 0.245 RESID 27 (P): ----- ----- 0.724 3.228 3.329 ----- RESID 28 (E): -1.967 0.122 -0.868 2.376 3.585 -0.130 RESID 29 (G): 0.519 ----- 0.785 3.411 ----- -0.016 RESID 30 (K): 3.035 -0.339 1.580 4.800 1.907 1.187 RESID 31 (I): -0.598 0.154 -0.110 3.681 2.431 -0.187 RESID 32 (Y): 0.934 -0.062 -1.313 2.961 2.744 -0.165 RESID 33 (Y): -3.283 -0.128 1.351 4.047 1.959 -0.260 RESID 34 (Y): -3.334 -0.016 -3.246 2.110 2.787 0.047 RESID 35 (H): 3.462 -1.535 2.612 4.167 1.765 -0.985 RESID 36 (V): -4.547 -0.097 -0.417 1.686 2.805 -0.927 RESID 37 (I): 7.064 0.400 0.938 1.525 3.571 1.301 RESID 38 (T): -1.369 -0.479 1.818 3.908 1.573 1.333 RESID 39 (R): -2.737 0.041 0.345 2.322 2.048 0.302 RESID 40 (Q): 2.318 -0.354 -0.745 3.652 2.962 -0.044 RESID 41 (T): -2.491 0.350 -0.271 2.347 4.378 -0.131 RESID 42 (Q): -5.450 0.028 -1.369 3.161 4.954 0.482 RESID 43 (W): -2.047 0.295 0.006 4.402 2.961 0.170 RESID 44 (D): -3.330 0.330 ----- 1.626 1.393 -0.043 RESID 46 (P): ----- -1.927 -0.979 1.143 0.494 ----- RESID 47 (T): 1.762 -0.299 -0.620 2.382 2.192 -0.410 RESID 48 (W): -2.054 0.214 0.677 -0.330 2.382 -0.375 RESID 49 (E): 7.557 0.019 0.560 3.530 1.278 0.320 RESID 50 (S): 5.023 -0.534 ----- ----- 2.614 -0.035 RESID 51 (P): ----- -0.286 -0.455 3.049 2.882 ----- RESID 52 (G): -0.816 ----- 0.279 1.529 ----- -0.052 RESID 53 (D): 0.145 -0.230 1.792 3.493 2.583 0.091 RESID 54 (D): -0.303 -0.219 -0.552 4.692 0.750 0.633 RESID 55 (A): 2.086 0.011 -0.654 2.643 3.201 -0.395 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 38 Average Difference: -0.077 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 43 Average Difference: 0.099 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 38 Average Difference: -0.091 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 3.115 ppm Count: 42 Average Difference: -2.917 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 3.052 ppm Count: 41 Average Difference: -2.731 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 38 Average Difference: -0.093 +/- 0.635 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (S): HA 4.419 4.419 4.484 -0.065 RESID 10 (S): C 174.109 174.109 173.103 1.006 RESID 10 (S): CA 61.047 61.047 58.477 2.571 RESID 10 (S): CB 66.907 66.907 63.316 3.591 RESID 11 (K): N 124.545 124.545 127.093 -2.548 RESID 11 (K): HA 4.534 4.534 4.667 -0.133 RESID 11 (K): CA 57.191 57.191 53.834 3.357 RESID 11 (K): CB 35.262 35.262 33.713 1.549 RESID 11 (K): H 8.431 8.431 7.863 0.568 RESID 12 (P): HA 4.327 4.327 4.504 -0.177 RESID 12 (P): C 176.676 176.676 175.590 1.086 RESID 12 (P): CA 65.816 65.816 62.711 3.105 RESID 12 (P): CB 34.987 34.987 32.660 2.327 RESID 13 (K): N 122.272 122.272 119.493 2.779 RESID 13 (K): HA 4.220 4.220 5.022 -0.802 RESID 13 (K): C 176.673 176.673 177.039 -0.366 RESID 13 (K): CA 59.246 59.246 52.975 6.271 RESID 13 (K): CB 35.828 35.828 36.182 -0.354 RESID 13 (K): H 8.465 8.465 8.355 0.110 RESID 14 (T): N 117.331 117.331 118.050 -0.719 RESID 14 (T): HA 4.219 4.219 4.227 -0.008 RESID 14 (T): C 173.874 173.874 173.712 0.162 RESID 14 (T): CA 64.768 64.768 63.055 1.713 RESID 14 (T): CB 72.651 72.651 66.681 5.970 RESID 14 (T): H 8.140 8.140 8.491 -0.351 RESID 15 (I): N 124.956 124.956 126.015 -1.059 RESID 15 (I): HA 4.066 4.066 4.255 -0.189 RESID 15 (I): C 175.420 175.420 175.120 0.300 RESID 15 (I): CA 63.826 63.826 60.537 3.289 RESID 15 (I): CB 41.706 41.706 39.580 2.127 RESID 15 (I): H 8.289 8.289 8.111 0.178 RESID 16 (V): N 127.336 127.336 127.343 -0.007 RESID 16 (V): HA 4.025 4.025 4.159 -0.134 RESID 16 (V): C 175.400 175.400 176.001 -0.601 RESID 16 (V): CA 64.847 64.847 61.558 3.289 RESID 16 (V): CB 35.502 35.502 32.140 3.362 RESID 16 (V): H 8.197 8.197 8.357 -0.160 RESID 17 (L): N 127.613 127.613 130.233 -2.620 RESID 17 (L): HA 4.462 4.462 4.462 -0.000 RESID 17 (L): CA 55.132 55.132 53.080 2.053 RESID 17 (L): CB 44.755 44.755 41.681 3.074 RESID 17 (L): H 8.435 8.435 8.388 0.047 RESID 19 (P): HA 4.312 4.312 4.149 0.163 RESID 19 (P): C 176.775 176.775 175.936 0.839 RESID 19 (P): CA 66.692 66.692 64.321 2.371 RESID 19 (P): CB 34.884 34.884 30.415 4.470 RESID 20 (N): N 111.502 111.502 116.414 -4.912 RESID 20 (N): HA 3.913 3.913 5.066 -1.153 RESID 20 (N): C 172.150 172.150 174.036 -1.886 RESID 20 (N): CA 57.945 57.945 53.035 4.910 RESID 20 (N): CB 39.728 39.728 39.513 0.215 RESID 20 (N): H 8.502 8.502 7.769 0.733 RESID 21 (W): N 117.470 117.470 119.191 -1.721 RESID 21 (W): HA 5.004 5.004 3.950 1.054 RESID 21 (W): C 175.647 175.647 173.677 1.970 RESID 21 (W): CA 59.883 59.883 58.765 1.118 RESID 21 (W): CB 34.574 34.574 27.988 6.586 RESID 21 (W): H 7.338 7.338 8.556 -1.218 RESID 22 (K): N 121.420 121.420 113.633 7.787 RESID 22 (K): HA 4.513 4.513 4.763 -0.250 RESID 22 (K): C 174.573 174.573 174.631 -0.058 RESID 22 (K): CA 57.129 57.129 54.468 2.661 RESID 22 (K): CB 39.881 39.881 34.527 5.354 RESID 22 (K): H 9.028 9.028 7.183 1.845 RESID 23 (T): N 109.599 109.599 111.131 -1.532 RESID 23 (T): HA 4.955 4.955 5.170 -0.215 RESID 23 (T): C 173.380 173.380 173.786 -0.406 RESID 23 (T): CA 62.454 62.454 60.369 2.085 RESID 23 (T): CB 74.110 74.110 70.510 3.600 RESID 23 (T): H 7.792 7.792 8.353 -0.561 RESID 24 (A): N 125.966 125.966 128.311 -2.345 RESID 24 (A): HA 4.228 4.228 4.875 -0.647 RESID 24 (A): C 173.529 173.529 174.920 -1.391 RESID 24 (A): CA 53.587 53.587 50.107 3.480 RESID 24 (A): CB 24.835 24.835 22.450 2.385 RESID 24 (A): H 8.193 8.193 9.111 -0.918 RESID 25 (R): N 115.327 115.327 118.810 -3.483 RESID 25 (R): HA 5.163 5.163 5.238 -0.075 RESID 25 (R): CA 56.797 56.797 54.859 1.938 RESID 25 (R): CB 36.306 36.306 33.869 2.437 RESID 25 (R): H 7.783 7.783 8.408 -0.625 RESID 26 (D): N 126.907 126.907 124.782 2.125 RESID 26 (D): H 9.220 9.220 8.476 0.744 RESID 27 (P): C 177.700 177.700 176.588 1.112 RESID 27 (P): CA 68.305 68.305 64.898 3.407 RESID 27 (P): CB 34.808 34.808 31.794 3.014 RESID 28 (E): N 115.072 115.072 115.455 -0.383 RESID 28 (E): HA 4.355 4.355 4.283 0.072 RESID 28 (E): C 176.678 176.678 177.524 -0.846 RESID 28 (E): CA 58.546 58.546 56.283 2.263 RESID 28 (E): CB 32.793 32.793 29.270 3.523 RESID 28 (E): H 7.982 7.982 8.074 -0.092 RESID 29 (G): N 109.421 109.421 109.789 -0.368 RESID 29 (G): C 174.255 174.255 174.199 0.056 RESID 29 (G): CA 48.155 48.155 44.934 3.221 RESID 29 (G): H 8.475 8.475 8.427 0.048 RESID 30 (K): N 124.700 124.700 121.847 2.853 RESID 30 (K): HA 4.285 4.285 4.641 -0.356 RESID 30 (K): C 176.457 176.457 175.110 1.347 RESID 30 (K): CA 59.603 59.603 54.983 4.620 RESID 30 (K): CB 35.501 35.501 33.650 1.851 RESID 30 (K): H 8.630 8.630 7.512 1.118 RESID 31 (I): N 125.775 125.775 126.390 -0.615 RESID 31 (I): HA 4.550 4.550 4.606 -0.056 RESID 31 (I): C 174.967 174.967 174.954 0.013 RESID 31 (I): CA 63.776 63.776 60.471 3.305 RESID 31 (I): CB 41.919 41.919 39.158 2.761 RESID 31 (I): H 8.377 8.377 8.534 -0.157 RESID 32 (Y): N 121.965 121.965 124.301 -2.336 RESID 32 (Y): HA 4.720 4.720 4.744 -0.024 RESID 32 (Y): C 171.148 171.148 173.730 -2.582 RESID 32 (Y): CA 58.217 58.217 57.158 1.059 RESID 32 (Y): CB 42.538 42.538 42.608 -0.070 RESID 32 (Y): H 8.529 8.529 9.130 -0.601 RESID 33 (Y): N 117.141 117.141 121.563 -4.422 RESID 33 (Y): HA 5.282 5.282 5.303 -0.021 RESID 33 (Y): C 175.004 175.004 173.079 1.925 RESID 33 (Y): CA 59.386 59.386 55.279 4.107 RESID 33 (Y): CB 44.418 44.418 43.136 1.282 RESID 33 (Y): H 8.674 8.674 9.423 -0.749 RESID 34 (Y): N 119.729 119.729 119.327 0.402 RESID 34 (Y): HA 5.921 5.921 5.273 0.648 RESID 34 (Y): C 171.430 171.430 173.283 -1.853 RESID 34 (Y): CA 58.449 58.449 55.297 3.152 RESID 34 (Y): CB 45.584 45.584 41.011 4.573 RESID 34 (Y): H 9.237 9.237 7.543 1.694 RESID 35 (H): N 125.241 125.241 121.196 4.045 RESID 35 (H): HA 3.863 3.863 4.722 -0.859 RESID 35 (H): C 178.528 178.528 175.700 2.828 RESID 35 (H): CA 57.708 57.708 54.158 3.550 RESID 35 (H): CB 34.788 34.788 33.234 1.554 RESID 35 (H): H 7.800 7.800 8.652 -0.852 RESID 36 (V): N 121.804 121.804 126.376 -4.572 RESID 36 (V): HA 3.690 3.690 3.809 -0.119 RESID 36 (V): C 176.525 176.525 177.387 -0.862 RESID 36 (V): CA 67.349 67.349 65.317 2.032 RESID 36 (V): CB 34.703 34.703 31.216 3.487 RESID 36 (V): H 8.323 8.323 8.832 -0.509 RESID 37 (I): N 120.602 120.602 115.103 5.499 RESID 37 (I): HA 4.142 4.142 3.879 0.263 RESID 37 (I): C 178.200 178.200 177.180 1.020 RESID 37 (I): CA 65.413 65.413 64.392 1.021 RESID 37 (I): CB 41.169 41.169 37.825 3.344 RESID 37 (I): H 8.812 8.812 8.229 0.583 RESID 38 (T): N 111.961 111.961 111.273 0.688 RESID 38 (T): HA 3.944 3.944 4.463 -0.519 RESID 38 (T): C 176.563 176.563 173.416 3.147 RESID 38 (T): CA 65.915 65.915 61.713 4.202 RESID 38 (T): CB 72.316 72.316 70.090 2.226 RESID 38 (T): H 8.846 8.846 7.661 1.185 RESID 39 (R): N 113.592 113.592 116.966 -3.374 RESID 39 (R): HA 3.952 3.952 4.022 -0.070 RESID 39 (R): C 175.565 175.565 175.565 0.000 RESID 39 (R): CA 59.765 59.765 57.128 2.637 RESID 39 (R): CB 29.195 29.195 27.328 1.867 RESID 39 (R): H 7.983 7.983 7.491 0.492 RESID 40 (Q): N 120.454 120.454 116.641 3.813 RESID 40 (Q): HA 4.197 4.197 4.507 -0.310 RESID 40 (Q): C 174.508 174.508 175.389 -0.881 RESID 40 (Q): CA 59.608 59.608 55.296 4.312 RESID 40 (Q): CB 32.329 32.329 30.036 2.293 RESID 40 (Q): H 7.724 7.724 7.659 0.065 RESID 41 (T): N 113.435 113.435 116.216 -2.781 RESID 41 (T): HA 5.764 5.764 5.225 0.539 RESID 41 (T): C 174.484 174.484 174.158 0.326 RESID 41 (T): CA 62.769 62.769 60.168 2.601 RESID 41 (T): CB 75.116 75.116 71.373 3.743 RESID 41 (T): H 8.265 8.265 8.244 0.021 RESID 42 (Q): N 116.543 116.543 123.200 -6.657 RESID 42 (Q): HA 4.756 4.756 4.953 -0.197 RESID 42 (Q): C 174.546 174.546 175.821 -1.275 RESID 42 (Q): CA 57.974 57.974 54.340 3.634 RESID 42 (Q): CB 35.238 35.238 30.355 4.883 RESID 42 (Q): H 9.228 9.228 8.782 0.446 RESID 43 (W): N 119.648 119.648 120.497 -0.849 RESID 43 (W): HA 4.946 4.946 4.788 0.158 RESID 43 (W): C 175.971 175.971 175.676 0.295 RESID 43 (W): CA 61.706 61.706 57.443 4.263 RESID 43 (W): CB 33.726 33.726 30.538 3.188 RESID 43 (W): H 8.726 8.726 8.868 -0.142 RESID 44 (D): N 117.344 117.344 120.834 -3.490 RESID 44 (D): HA 5.069 5.069 4.882 0.187 RESID 44 (D): CA 54.394 54.394 51.155 3.239 RESID 44 (D): CB 43.405 43.405 42.167 1.238 RESID 44 (D): H 7.834 7.834 7.937 -0.103 RESID 46 (P): HA 2.764 2.764 4.317 -1.553 RESID 46 (P): C 175.310 175.310 176.915 -1.605 RESID 46 (P): CA 63.603 63.603 64.392 -0.789 RESID 46 (P): CB 33.170 33.170 32.230 0.940 RESID 47 (T): N 112.624 112.624 110.295 2.329 RESID 47 (T): HA 4.196 4.196 4.480 -0.284 RESID 47 (T): C 174.020 174.020 173.212 0.808 RESID 47 (T): CA 63.695 63.695 60.367 3.328 RESID 47 (T): CB 73.038 73.038 70.318 2.720 RESID 47 (T): H 7.706 7.706 8.019 -0.313 RESID 48 (W): N 123.454 123.454 119.451 4.003 RESID 48 (W): HA 4.414 4.414 4.787 -0.373 RESID 48 (W): C 175.670 175.670 174.334 1.336 RESID 48 (W): CA 60.331 60.331 57.712 2.619 RESID 48 (W): CB 32.420 32.420 31.620 0.800 RESID 48 (W): H 8.398 8.398 8.385 0.013 RESID 49 (E): N 123.101 123.101 116.659 6.442 RESID 49 (E): HA 4.186 4.186 4.512 -0.326 RESID 49 (E): C 175.615 175.615 174.485 1.130 RESID 49 (E): CA 59.014 59.014 55.369 3.645 RESID 49 (E): CB 33.457 33.457 32.760 0.697 RESID 49 (E): H 8.250 8.250 7.983 0.267 RESID 50 (S): N 118.220 118.220 113.581 4.639 RESID 50 (S): HA 4.225 4.225 4.909 -0.684 RESID 50 (S): CB 66.182 66.182 64.918 1.264 RESID 50 (S): H 8.234 8.234 8.469 -0.235 RESID 51 (P): HA 4.311 4.311 4.652 -0.341 RESID 51 (P): C 177.390 177.390 177.079 0.311 RESID 51 (P): CA 66.340 66.340 62.378 3.962 RESID 51 (P): CB 34.865 34.865 31.473 3.392 RESID 52 (G): N 109.096 109.096 108.715 0.381 RESID 52 (G): C 173.834 173.834 174.032 -0.198 RESID 52 (G): CA 47.930 47.930 45.408 2.522 RESID 52 (G): H 8.300 8.300 7.626 0.674 RESID 53 (D): N 120.491 120.491 117.947 2.544 RESID 53 (D): HA 4.492 4.492 4.388 0.104 RESID 53 (D): C 176.050 176.050 174.852 1.198 RESID 53 (D): CA 57.209 57.209 55.407 1.802 RESID 53 (D): CB 43.913 43.913 40.849 3.064 RESID 53 (D): H 8.161 8.161 8.315 -0.154 RESID 54 (D): N 120.310 120.310 122.571 -2.261 RESID 54 (D): HA 4.482 4.482 4.760 -0.278 RESID 54 (D): C 175.814 175.814 175.324 0.490 RESID 54 (D): CA 57.116 57.116 54.649 2.467 RESID 54 (D): CB 43.804 43.804 42.478 1.326 RESID 54 (D): H 8.278 8.278 8.387 -0.109 RESID 55 (A): N 124.719 124.719 121.459 3.260 RESID 55 (A): HA 4.293 4.293 4.659 -0.366 RESID 55 (A): C 176.876 176.876 176.381 0.495 RESID 55 (A): CA 55.248 55.248 52.168 3.080 RESID 55 (A): CB 22.142 22.142 20.079 2.063 RESID 55 (A): H 8.112 8.112 8.064 0.048 N HA C CA CB H RESID 11 (K): -2.548 -0.133 ----- 3.357 1.549 0.568 RESID 12 (P): ----- -0.177 1.086 3.105 2.327 ----- RESID 13 (K): 2.779 -0.802 -0.366 6.271 -0.354 0.110 RESID 14 (T): -0.719 -0.008 0.162 1.713 5.970 -0.351 RESID 15 (I): -1.059 -0.189 0.300 3.289 2.127 0.178 RESID 16 (V): -0.007 -0.134 -0.601 3.289 3.362 -0.160 RESID 17 (L): -2.620 -0.000 ----- 2.053 3.074 0.047 RESID 19 (P): ----- 0.163 0.839 2.371 4.470 ----- RESID 20 (N): -4.912 -1.153 -1.886 4.910 0.215 0.733 RESID 21 (W): -1.721 1.054 1.970 1.118 6.586 -1.218 RESID 22 (K): 7.787 -0.250 -0.058 2.661 5.354 1.845 RESID 23 (T): -1.532 -0.215 -0.406 2.085 3.600 -0.561 RESID 24 (A): -2.345 -0.647 -1.391 3.480 2.385 -0.918 RESID 25 (R): -3.483 -0.075 ----- 1.938 2.437 -0.625 RESID 26 (D): 2.125 ----- ----- ----- ----- 0.744 RESID 27 (P): ----- ----- 1.112 3.407 3.014 ----- RESID 28 (E): -0.383 0.072 -0.846 2.263 3.523 -0.092 RESID 29 (G): -0.368 ----- 0.056 3.221 ----- 0.048 RESID 30 (K): 2.853 -0.356 1.347 4.620 1.851 1.118 RESID 31 (I): -0.615 -0.056 0.013 3.305 2.761 -0.157 RESID 32 (Y): -2.336 -0.024 -2.582 1.059 -0.070 -0.601 RESID 33 (Y): -4.422 -0.021 1.925 4.107 1.282 -0.749 RESID 34 (Y): 0.402 0.648 -1.853 3.152 4.573 1.694 RESID 35 (H): 4.045 -0.859 2.828 3.550 1.554 -0.852 RESID 36 (V): -4.572 -0.119 -0.862 2.032 3.487 -0.509 RESID 37 (I): 5.499 0.263 1.020 1.021 3.344 0.583 RESID 38 (T): 0.688 -0.519 3.147 4.202 2.226 1.185 RESID 39 (R): -3.374 -0.070 0.000 2.637 1.867 0.492 RESID 40 (Q): 3.813 -0.310 -0.881 4.312 2.293 0.065 RESID 41 (T): -2.781 0.539 0.326 2.601 3.743 0.021 RESID 42 (Q): -6.657 -0.197 -1.275 3.634 4.883 0.446 RESID 43 (W): -0.849 0.158 0.295 4.263 3.188 -0.142 RESID 44 (D): -3.490 0.187 ----- 3.239 1.238 -0.103 RESID 46 (P): ----- -1.553 -1.605 -0.789 0.940 ----- RESID 47 (T): 2.329 -0.284 0.808 3.328 2.720 -0.313 RESID 48 (W): 4.003 -0.373 1.336 2.619 0.800 0.013 RESID 49 (E): 6.442 -0.326 1.130 3.645 0.697 0.267 RESID 50 (S): 4.639 -0.684 ----- ----- 1.264 -0.235 RESID 51 (P): ----- -0.341 0.311 3.962 3.392 ----- RESID 52 (G): 0.381 ----- -0.198 2.522 ----- 0.674 RESID 53 (D): 2.544 0.104 1.198 1.802 3.064 -0.154 RESID 54 (D): -2.261 -0.278 0.490 2.467 1.326 -0.109 RESID 55 (A): 3.260 -0.366 0.495 3.080 2.063 0.048 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 38 Average Difference: -0.014 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 43 Average Difference: 0.160 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 38 Average Difference: -0.221 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 3.176 ppm Count: 42 Average Difference: -2.940 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 3.046 ppm Count: 41 Average Difference: -2.627 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 38 Average Difference: -0.080 +/- 0.674 ppm