For BMRB entry 19739: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 120.309 1.071 RESID 24 (Q): HA 4.494 4.494 4.288 0.206 RESID 24 (Q): CA 54.966 54.966 54.662 0.304 RESID 24 (Q): CB 30.135 30.135 29.870 0.265 RESID 24 (Q): H 8.313 8.313 8.451 -0.138 RESID 25 (N): N 125.370 125.370 121.275 4.095 RESID 25 (N): HA 5.370 5.370 4.935 0.435 RESID 25 (N): CA 53.735 53.735 53.109 0.626 RESID 25 (N): CB 39.355 39.355 39.176 0.179 RESID 25 (N): H 8.962 8.962 8.615 0.347 RESID 26 (I): N 126.350 126.350 129.309 -2.959 RESID 26 (I): HA 4.556 4.556 4.455 0.101 RESID 26 (I): CA 58.453 58.453 60.340 -1.887 RESID 26 (I): CB 39.937 39.937 40.309 -0.372 RESID 26 (I): H 9.208 9.208 8.714 0.494 RESID 27 (T): N 122.550 122.550 120.881 1.669 RESID 27 (T): HA 5.144 5.144 4.794 0.350 RESID 27 (T): CA 60.949 60.949 61.147 -0.198 RESID 27 (T): CB 69.931 69.931 69.158 0.773 RESID 27 (T): H 8.652 8.652 8.475 0.177 RESID 28 (A): N 129.260 129.260 128.982 0.278 RESID 28 (A): HA 4.670 4.670 4.751 -0.081 RESID 28 (A): CA 50.234 50.234 50.417 -0.183 RESID 28 (A): CB 23.241 23.241 22.170 1.071 RESID 28 (A): H 8.965 8.965 9.088 -0.123 RESID 29 (R): N 120.870 120.870 119.391 1.479 RESID 29 (R): HA 4.349 4.349 4.887 -0.538 RESID 29 (R): CA 55.038 55.038 54.519 0.519 RESID 29 (R): CB 31.464 31.464 33.306 -1.843 RESID 29 (R): H 8.248 8.248 8.728 -0.480 RESID 30 (I): N 122.830 122.830 121.050 1.780 RESID 30 (I): HA 3.516 3.516 4.469 -0.953 RESID 30 (I): CA 62.839 62.839 61.746 1.093 RESID 30 (I): CB 38.299 38.299 37.324 0.975 RESID 30 (I): H 8.173 8.173 8.621 -0.448 RESID 31 (G): N 114.180 114.180 115.047 -0.867 RESID 31 (G): CA 44.793 44.793 44.916 -0.123 RESID 31 (G): H 9.525 9.525 9.210 0.315 RESID 32 (E): N 120.550 120.550 121.024 -0.474 RESID 32 (E): HA 4.779 4.779 4.827 -0.048 RESID 32 (E): CA 55.223 55.223 52.346 2.877 RESID 32 (E): CB 29.952 29.952 31.495 -1.544 RESID 32 (E): H 7.634 7.634 7.736 -0.102 RESID 33 (P): HA 4.563 4.563 4.892 -0.329 RESID 33 (P): CA 61.941 61.941 62.671 -0.730 RESID 33 (P): CB 32.900 32.900 31.884 1.016 RESID 34 (L): N 121.680 121.680 127.729 -6.049 RESID 34 (L): HA 4.528 4.528 4.731 -0.203 RESID 34 (L): CA 54.176 54.176 54.045 0.131 RESID 34 (L): CB 47.317 47.317 46.409 0.908 RESID 34 (L): H 8.519 8.519 8.402 0.117 RESID 35 (V): N 124.430 124.430 122.370 2.060 RESID 35 (V): HA 5.000 5.000 5.114 -0.114 RESID 35 (V): CA 60.407 60.407 61.118 -0.711 RESID 35 (V): CB 33.515 33.515 33.393 0.122 RESID 35 (V): H 8.066 8.066 8.247 -0.181 RESID 36 (L): N 126.670 126.670 129.293 -2.623 RESID 36 (L): HA 4.390 4.390 4.767 -0.377 RESID 36 (L): CA 52.162 52.162 54.002 -1.840 RESID 36 (L): H 8.883 8.883 9.240 -0.357 RESID 37 (K): N 121.220 121.220 122.502 -1.282 RESID 37 (K): HA 4.536 4.536 4.566 -0.030 RESID 37 (K): CA 56.666 56.666 56.285 0.381 RESID 37 (K): CB 33.609 33.609 32.693 0.916 RESID 37 (K): H 8.399 8.399 8.447 -0.048 RESID 38 (C): N 126.370 126.370 126.048 0.322 RESID 38 (C): HA 4.693 4.693 4.773 -0.080 RESID 38 (C): CA 56.433 56.433 58.057 -1.624 RESID 38 (C): CB 44.031 44.031 26.735 17.297 RESID 38 (C): H 8.878 8.878 8.602 0.276 RESID 39 (K): N 126.170 126.170 126.713 -0.543 RESID 39 (K): HA 3.894 3.894 4.346 -0.452 RESID 39 (K): CA 58.617 58.617 56.403 2.214 RESID 39 (K): CB 31.967 31.967 33.078 -1.111 RESID 39 (K): H 7.686 7.686 8.474 -0.788 RESID 40 (G): N 108.770 108.770 105.941 2.829 RESID 40 (G): CA 45.092 45.092 45.057 0.035 RESID 40 (G): H 8.228 8.228 8.543 -0.315 RESID 41 (A): N 122.190 122.190 125.421 -3.231 RESID 41 (A): HA 4.342 4.342 4.588 -0.246 RESID 41 (A): CA 49.967 49.967 50.846 -0.880 RESID 41 (A): CB 17.899 17.899 18.406 -0.507 RESID 41 (A): H 7.403 7.403 8.139 -0.736 RESID 42 (P): HA 4.524 4.524 4.561 -0.037 RESID 42 (P): CA 62.939 62.939 61.850 1.089 RESID 42 (P): CB 32.739 32.739 32.518 0.221 RESID 43 (K): N 118.900 118.900 120.630 -1.730 RESID 43 (K): HA 4.108 4.108 4.245 -0.137 RESID 43 (K): CA 57.869 57.869 56.541 1.328 RESID 43 (K): CB 33.223 33.223 30.560 2.663 RESID 43 (K): H 8.447 8.447 8.493 -0.046 RESID 44 (K): N 115.950 115.950 120.116 -4.166 RESID 44 (K): HA 4.621 4.621 4.659 -0.038 RESID 44 (K): CA 52.986 52.986 53.493 -0.507 RESID 44 (K): H 7.377 7.377 7.733 -0.356 RESID 46 (P): CB 34.657 34.657 31.587 3.070 RESID 47 (Q): HA 4.358 4.358 4.419 -0.061 RESID 47 (Q): CA 55.007 55.007 54.347 0.660 RESID 47 (Q): CB 32.700 32.700 30.513 2.187 RESID 48 (R): N 125.070 125.070 119.785 5.285 RESID 48 (R): HA 4.114 4.114 4.260 -0.146 RESID 48 (R): CA 45.590 45.590 56.425 -10.835 RESID 48 (R): CB 29.500 29.500 30.901 -1.401 RESID 48 (R): H 9.071 9.071 8.592 0.479 RESID 49 (L): N 121.150 121.150 125.225 -4.075 RESID 49 (L): HA 5.265 5.265 4.747 0.518 RESID 49 (L): CA 54.309 54.309 54.067 0.242 RESID 49 (L): CB 44.848 44.848 44.672 0.176 RESID 49 (L): H 7.798 7.798 8.635 -0.837 RESID 50 (E): N 120.200 120.200 127.707 -7.507 RESID 50 (E): HA 4.735 4.735 4.466 0.269 RESID 50 (E): CA 55.947 55.947 55.408 0.539 RESID 50 (E): CB 34.237 34.237 28.755 5.482 RESID 50 (E): H 8.380 8.380 8.856 -0.476 RESID 51 (W): N 125.560 125.560 126.571 -1.011 RESID 51 (W): HA 5.502 5.502 4.368 1.134 RESID 51 (W): CA 56.720 56.720 59.998 -3.278 RESID 51 (W): CB 32.520 32.520 30.266 2.254 RESID 51 (W): H 9.161 9.161 7.937 1.224 RESID 52 (K): N 120.150 120.150 123.637 -3.487 RESID 52 (K): HA 5.572 5.572 4.851 0.721 RESID 52 (K): CA 54.956 54.956 54.895 0.061 RESID 52 (K): CB 36.900 36.900 36.946 -0.046 RESID 52 (K): H 9.775 9.775 7.573 2.202 RESID 53 (L): N 122.450 122.450 113.822 8.628 RESID 53 (L): HA 5.366 5.366 4.496 0.870 RESID 53 (L): CA 54.321 54.321 54.071 0.250 RESID 53 (L): H 9.238 9.238 7.718 1.520 RESID 54 (N): N 123.200 123.200 119.421 3.779 RESID 54 (N): HA 4.777 4.777 5.016 -0.239 RESID 54 (N): CA 53.941 53.941 53.161 0.780 RESID 54 (N): H 8.913 8.913 8.758 0.155 RESID 55 (T): N 112.570 112.570 115.689 -3.119 RESID 55 (T): HA 5.063 5.063 4.671 0.392 RESID 55 (T): CA 68.927 68.927 60.233 8.694 RESID 55 (T): H 8.074 8.074 7.874 0.200 RESID 56 (G): N 108.640 108.640 109.824 -1.184 RESID 56 (G): CA 47.301 47.301 46.244 1.057 RESID 56 (G): H 7.982 7.982 8.591 -0.609 RESID 57 (R): N 116.810 116.810 120.560 -3.750 RESID 57 (R): H 7.955 7.955 8.461 -0.506 RESID 58 (T): N 108.470 108.470 114.298 -5.828 RESID 58 (T): HA 4.495 4.495 4.269 0.226 RESID 58 (T): CA 61.154 61.154 63.236 -2.082 RESID 58 (T): CB 70.200 70.200 68.324 1.876 RESID 58 (T): H 7.284 7.284 8.011 -0.728 RESID 59 (E): HA 4.106 4.106 4.581 -0.475 RESID 59 (E): CA 57.300 57.300 57.377 -0.076 RESID 60 (A): N 120.840 120.840 123.675 -2.835 RESID 60 (A): HA 4.069 4.069 4.795 -0.726 RESID 60 (A): CA 51.691 51.691 51.567 0.124 RESID 60 (A): CB 19.620 19.620 18.595 1.025 RESID 60 (A): H 7.887 7.887 8.426 -0.539 RESID 61 (W): N 118.780 118.780 121.077 -2.297 RESID 61 (W): HA 4.101 4.101 4.881 -0.780 RESID 61 (W): CA 58.270 58.270 56.728 1.542 RESID 61 (W): CB 29.459 29.459 31.000 -1.541 RESID 61 (W): H 7.621 7.621 7.450 0.171 RESID 62 (K): N 124.070 124.070 124.997 -0.927 RESID 62 (K): HA 4.805 4.805 3.891 0.914 RESID 62 (K): CA 54.102 54.102 55.071 -0.969 RESID 62 (K): CB 33.024 33.024 34.859 -1.835 RESID 62 (K): H 9.201 9.201 8.143 1.058 RESID 63 (V): N 120.380 120.380 123.460 -3.080 RESID 63 (V): HA 5.031 5.031 3.867 1.164 RESID 63 (V): CA 60.337 60.337 61.839 -1.502 RESID 63 (V): CB 33.710 33.710 31.847 1.863 RESID 63 (V): H 9.268 9.268 7.904 1.364 RESID 64 (L): HA 4.650 4.650 4.579 0.071 RESID 64 (L): CA 53.976 53.976 53.200 0.776 RESID 64 (L): CB 43.868 43.868 44.109 -0.241 RESID 65 (S): N 117.960 117.960 117.108 0.852 RESID 65 (S): HA 5.092 5.092 5.003 0.089 RESID 65 (S): CA 55.790 55.790 54.195 1.595 RESID 65 (S): CB 64.408 64.408 64.836 -0.428 RESID 65 (S): H 8.654 8.654 8.392 0.262 RESID 66 (P): HA 4.349 4.349 4.533 -0.184 RESID 66 (P): CA 64.551 64.551 64.204 0.348 RESID 67 (Q): N 116.960 116.960 116.421 0.539 RESID 67 (Q): HA 4.334 4.334 4.528 -0.194 RESID 67 (Q): CA 56.604 56.604 55.290 1.314 RESID 67 (Q): CB 28.733 28.733 30.413 -1.680 RESID 67 (Q): H 8.212 8.212 7.808 0.404 RESID 68 (G): N 108.700 108.700 106.814 1.886 RESID 68 (G): CA 45.764 45.764 45.058 0.706 RESID 68 (G): H 8.069 8.069 7.473 0.596 RESID 69 (G): N 109.370 109.370 105.945 3.425 RESID 69 (G): CA 45.053 45.053 44.223 0.830 RESID 69 (G): H 8.354 8.354 8.258 0.096 RESID 70 (G): N 109.700 109.700 106.887 2.813 RESID 70 (G): CA 45.078 45.078 45.077 0.001 RESID 70 (G): H 8.428 8.428 7.977 0.451 RESID 71 (P): HA 4.360 4.360 4.386 -0.026 RESID 71 (P): CA 64.324 64.324 63.162 1.162 RESID 71 (P): CB 32.100 32.100 30.259 1.841 RESID 72 (W): N 118.420 118.420 125.415 -6.995 RESID 72 (W): HA 4.398 4.398 4.551 -0.153 RESID 72 (W): CA 59.360 59.360 58.730 0.630 RESID 72 (W): CB 28.669 28.669 30.320 -1.651 RESID 72 (W): H 8.204 8.204 8.465 -0.261 RESID 73 (D): N 119.400 119.400 122.476 -3.076 RESID 73 (D): HA 4.425 4.425 4.579 -0.154 RESID 73 (D): CA 57.046 57.046 56.685 0.361 RESID 73 (D): CB 40.621 40.621 41.224 -0.603 RESID 73 (D): H 7.686 7.686 8.143 -0.457 RESID 74 (S): N 110.610 110.610 114.697 -4.087 RESID 74 (S): HA 4.250 4.250 4.298 -0.048 RESID 74 (S): CA 59.125 59.125 60.518 -1.393 RESID 74 (S): H 7.563 7.563 8.189 -0.626 RESID 75 (V): N 119.230 119.230 120.597 -1.367 RESID 75 (V): HA 3.799 3.799 4.031 -0.232 RESID 75 (V): CA 63.657 63.657 62.806 0.851 RESID 75 (V): H 7.740 7.740 7.326 0.414 RESID 76 (A): N 120.240 120.240 120.795 -0.555 RESID 76 (A): CA 51.869 51.869 49.853 2.015 RESID 76 (A): H 7.994 7.994 7.834 0.160 RESID 77 (R): N 119.730 119.730 123.979 -4.249 RESID 77 (R): HA 4.912 4.912 4.638 0.274 RESID 77 (R): CA 51.681 51.681 53.720 -2.039 RESID 77 (R): CB 20.705 20.705 32.354 -11.649 RESID 77 (R): H 8.796 8.796 8.213 0.583 RESID 78 (V): N 123.460 123.460 124.069 -0.609 RESID 78 (V): HA 4.351 4.351 4.869 -0.518 RESID 78 (V): CA 62.220 62.220 61.678 0.542 RESID 78 (V): H 8.583 8.583 8.406 0.177 RESID 79 (L): N 128.990 128.990 130.074 -1.084 RESID 79 (L): CA 53.812 53.812 51.846 1.966 RESID 79 (L): H 9.319 9.319 8.966 0.353 RESID 80 (P): HA 4.397 4.397 4.343 0.054 RESID 80 (P): CA 63.511 63.511 64.823 -1.312 RESID 80 (P): CB 31.700 31.700 31.747 -0.046 RESID 81 (N): N 109.840 109.840 113.676 -3.836 RESID 81 (N): HA 4.573 4.573 4.640 -0.067 RESID 81 (N): CA 52.165 52.165 53.044 -0.879 RESID 81 (N): CB 37.200 37.200 38.399 -1.199 RESID 81 (N): H 7.297 7.297 8.108 -0.811 RESID 82 (G): N 108.850 108.850 109.775 -0.925 RESID 82 (G): CA 45.755 45.755 45.411 0.344 RESID 82 (G): H 8.579 8.579 8.380 0.199 RESID 83 (S): N 115.150 115.150 115.119 0.031 RESID 83 (S): HA 4.824 4.824 5.235 -0.411 RESID 83 (S): CA 60.327 60.327 57.822 2.506 RESID 83 (S): H 7.775 7.775 7.649 0.126 RESID 84 (L): N 123.650 123.650 124.577 -0.927 RESID 84 (L): HA 4.279 4.279 5.161 -0.882 RESID 84 (L): CA 53.621 53.621 53.806 -0.185 RESID 84 (L): CB 42.079 42.079 45.551 -3.472 RESID 84 (L): H 8.781 8.781 9.186 -0.405 RESID 85 (F): N 126.120 126.120 127.974 -1.854 RESID 85 (F): HA 5.368 5.368 5.229 0.139 RESID 85 (F): CA 54.193 54.193 55.517 -1.325 RESID 85 (F): CB 46.443 46.443 42.417 4.026 RESID 85 (F): H 8.991 8.991 9.252 -0.261 RESID 86 (L): N 129.500 129.500 128.567 0.933 RESID 86 (L): CA 54.164 54.164 51.114 3.050 RESID 86 (L): H 8.682 8.682 8.606 0.076 RESID 87 (P): HA 3.409 3.409 4.007 -0.598 RESID 87 (P): CA 64.101 64.101 64.251 -0.150 RESID 87 (P): CB 32.044 32.044 31.935 0.109 RESID 88 (A): N 115.010 115.010 117.841 -2.831 RESID 88 (A): HA 3.608 3.608 4.356 -0.748 RESID 88 (A): CA 51.627 51.627 51.473 0.154 RESID 88 (A): CB 18.900 18.900 19.907 -1.007 RESID 88 (A): H 7.151 7.151 7.456 -0.305 RESID 89 (V): N 124.890 124.890 124.847 0.043 RESID 89 (V): HA 3.793 3.793 3.867 -0.074 RESID 89 (V): CA 64.159 64.159 63.405 0.754 RESID 89 (V): CB 31.904 31.904 32.122 -0.218 RESID 89 (V): H 8.066 8.066 8.108 -0.042 RESID 90 (G): N 116.780 116.780 116.502 0.278 RESID 90 (G): CA 43.493 43.493 44.502 -1.009 RESID 90 (G): H 9.715 9.715 9.363 0.352 RESID 91 (I): N 118.490 118.490 114.896 3.594 RESID 91 (I): HA 3.802 3.802 4.339 -0.537 RESID 91 (I): CA 63.781 63.781 62.808 0.973 RESID 91 (I): CB 38.400 38.400 38.177 0.223 RESID 91 (I): H 8.596 8.596 8.086 0.510 RESID 92 (Q): N 116.720 116.720 119.243 -2.523 RESID 92 (Q): CA 57.231 57.231 57.769 -0.538 RESID 92 (Q): H 8.682 8.682 8.346 0.336 RESID 93 (D): N 115.890 115.890 117.262 -1.372 RESID 93 (D): HA 4.631 4.631 4.952 -0.321 RESID 93 (D): CA 55.709 55.709 54.349 1.360 RESID 93 (D): CB 41.900 41.900 40.529 1.371 RESID 93 (D): H 7.644 7.644 8.294 -0.650 RESID 94 (E): N 112.880 112.880 120.670 -7.790 RESID 94 (E): HA 4.091 4.091 4.164 -0.073 RESID 94 (E): CA 57.726 57.726 56.560 1.166 RESID 94 (E): CB 30.544 30.544 29.178 1.365 RESID 94 (E): H 6.666 6.666 7.467 -0.801 RESID 95 (G): N 109.750 109.750 109.964 -0.214 RESID 95 (G): CA 45.059 45.059 44.828 0.231 RESID 95 (G): H 8.024 8.024 7.602 0.422 RESID 96 (I): N 119.990 119.990 121.121 -1.131 RESID 96 (I): HA 5.361 5.361 5.067 0.294 RESID 96 (I): CA 59.635 59.635 60.174 -0.539 RESID 96 (I): CB 40.300 40.300 38.732 1.568 RESID 96 (I): H 7.658 7.658 7.777 -0.119 RESID 97 (F): N 124.050 124.050 127.276 -3.226 RESID 97 (F): HA 5.312 5.312 4.682 0.630 RESID 97 (F): CA 56.466 56.466 55.998 0.468 RESID 97 (F): CB 43.544 43.544 41.397 2.147 RESID 97 (F): H 9.194 9.194 8.686 0.508 RESID 98 (R): HA 5.742 5.742 5.106 0.636 RESID 98 (R): CA 54.501 54.501 55.358 -0.857 RESID 98 (R): CB 35.283 35.283 32.537 2.746 RESID 99 (C): N 121.320 121.320 125.661 -4.341 RESID 99 (C): HA 4.905 4.905 4.448 0.457 RESID 99 (C): CA 54.199 54.199 59.840 -5.641 RESID 99 (C): H 8.625 8.625 8.947 -0.322 RESID 100 (Q): N 127.220 127.220 124.822 2.398 RESID 100 (Q): CA 54.842 54.842 54.907 -0.065 RESID 100 (Q): CB 31.600 31.600 32.283 -0.683 RESID 100 (Q): H 8.390 8.390 7.909 0.481 RESID 101 (A): N 126.770 126.770 125.070 1.700 RESID 101 (A): HA 4.275 4.275 4.557 -0.282 RESID 101 (A): CA 50.552 50.552 50.807 -0.255 RESID 101 (A): CB 22.877 22.877 22.152 0.725 RESID 101 (A): H 8.623 8.623 8.450 0.173 RESID 102 (M): N 119.560 119.560 120.663 -1.103 RESID 102 (M): HA 4.959 4.959 5.218 -0.259 RESID 102 (M): CA 54.225 54.225 53.720 0.505 RESID 102 (M): H 8.085 8.085 8.402 -0.317 RESID 103 (N): N 122.280 122.280 123.293 -1.013 RESID 103 (N): HA 4.856 4.856 4.871 -0.015 RESID 103 (N): CA 51.585 51.585 52.040 -0.455 RESID 103 (N): CB 39.479 39.479 41.219 -1.740 RESID 103 (N): H 8.370 8.370 8.236 0.134 RESID 104 (R): HA 4.110 4.110 4.311 -0.201 RESID 104 (R): CA 58.633 58.633 57.324 1.309 RESID 104 (R): CB 29.675 29.675 28.878 0.797 RESID 105 (N): N 115.430 115.430 116.792 -1.362 RESID 105 (N): HA 4.787 4.787 4.796 -0.009 RESID 105 (N): CA 52.846 52.846 52.900 -0.054 RESID 105 (N): CB 38.800 38.800 39.890 -1.090 RESID 105 (N): H 7.922 7.922 8.058 -0.136 RESID 106 (G): N 107.550 107.550 109.564 -2.014 RESID 106 (G): CA 45.920 45.920 45.511 0.409 RESID 106 (G): H 8.036 8.036 7.986 0.050 RESID 107 (K): N 119.970 119.970 121.718 -1.748 RESID 107 (K): CA 55.010 55.010 55.553 -0.544 RESID 107 (K): H 7.716 7.716 7.753 -0.037 RESID 108 (E): N 125.660 125.660 124.080 1.580 RESID 108 (E): HA 4.990 4.990 5.181 -0.191 RESID 108 (E): CA 55.524 55.524 54.843 0.681 RESID 108 (E): CB 32.080 32.080 32.191 -0.111 RESID 108 (E): H 8.706 8.706 8.561 0.145 RESID 109 (T): N 121.300 121.300 113.268 8.032 RESID 109 (T): HA 4.485 4.485 4.439 0.046 RESID 109 (T): CA 62.448 62.448 61.386 1.062 RESID 109 (T): CB 70.670 70.670 70.233 0.437 RESID 109 (T): H 9.059 9.059 8.301 0.758 RESID 110 (K): N 127.017 127.017 127.553 -0.536 RESID 110 (K): CA 55.463 55.463 55.371 0.092 RESID 110 (K): H 8.776 8.776 8.565 0.211 RESID 111 (S): HA 4.628 4.628 4.436 0.192 RESID 111 (S): CA 65.621 65.621 58.200 7.421 RESID 112 (N): HA 4.532 4.532 5.724 -1.192 RESID 112 (N): CA 56.368 56.368 52.537 3.831 RESID 113 (Y): N 121.350 121.350 120.942 0.408 RESID 113 (Y): HA 5.596 5.596 4.705 0.891 RESID 113 (Y): CA 56.721 56.721 57.248 -0.527 RESID 113 (Y): H 9.582 9.582 8.607 0.975 RESID 114 (R): HA 5.263 5.263 5.147 0.116 RESID 114 (R): CA 53.811 53.811 53.929 -0.118 RESID 115 (V): N 128.860 128.860 126.081 2.779 RESID 115 (V): CA 62.112 62.112 61.058 1.054 RESID 115 (V): CB 33.829 33.829 32.171 1.658 RESID 115 (V): H 9.299 9.299 8.216 1.083 RESID 116 (R): N 128.100 128.100 128.230 -0.130 RESID 116 (R): HA 4.945 4.945 4.693 0.252 RESID 116 (R): CA 54.221 54.221 54.160 0.061 RESID 116 (R): CB 34.017 34.017 33.131 0.886 RESID 116 (R): H 8.728 8.728 9.149 -0.421 RESID 117 (V): N 120.340 120.340 122.188 -1.848 RESID 117 (V): HA 5.019 5.019 4.833 0.186 RESID 117 (V): CA 60.524 60.524 60.405 0.119 RESID 117 (V): CB 32.645 32.645 33.154 -0.509 RESID 117 (V): H 9.226 9.226 8.481 0.745 RESID 118 (Y): N 122.880 122.880 120.503 2.377 RESID 118 (Y): HA 4.750 4.750 4.337 0.413 RESID 118 (Y): CA 56.857 56.857 61.284 -4.427 RESID 118 (Y): CB 41.091 41.091 39.082 2.009 RESID 118 (Y): H 8.668 8.668 8.010 0.658 RESID 119 (Q): N 121.740 121.740 118.872 2.868 RESID 119 (Q): HA 4.348 4.348 4.489 -0.141 RESID 119 (Q): CA 54.957 54.957 55.137 -0.180 RESID 119 (Q): CB 30.303 30.303 27.750 2.553 RESID 119 (Q): H 8.351 8.351 8.196 0.155 RESID 120 (I): N 123.720 123.720 119.035 4.685 RESID 120 (I): H 8.034 8.034 7.770 0.264 N HA C CA CB H RESID 25 (N): 4.095 0.435 ----- 0.626 0.179 0.347 RESID 26 (I): -2.959 0.101 ----- -1.887 -0.372 0.494 RESID 27 (T): 1.669 0.350 ----- -0.198 0.773 0.177 RESID 28 (A): 0.278 -0.081 ----- -0.183 1.071 -0.123 RESID 29 (R): 1.479 -0.538 ----- 0.519 -1.843 -0.480 RESID 30 (I): 1.780 -0.953 ----- 1.093 0.975 -0.448 RESID 31 (G): -0.867 ----- ----- -0.123 ----- 0.315 RESID 32 (E): -0.474 -0.048 ----- 2.877 -1.544 -0.102 RESID 33 (P): ----- -0.329 ----- -0.730 1.016 ----- RESID 34 (L): -6.049 -0.203 ----- 0.131 0.908 0.117 RESID 35 (V): 2.060 -0.114 ----- -0.711 0.122 -0.181 RESID 36 (L): -2.623 -0.377 ----- -1.840 ----- -0.357 RESID 37 (K): -1.282 -0.030 ----- 0.381 0.916 -0.048 RESID 38 (C): 0.322 -0.080 ----- -1.624 17.297 0.276 RESID 39 (K): -0.543 -0.452 ----- 2.214 -1.111 -0.788 RESID 40 (G): 2.829 ----- ----- 0.035 ----- -0.315 RESID 41 (A): -3.231 -0.246 ----- -0.880 -0.507 -0.736 RESID 42 (P): ----- -0.037 ----- 1.089 0.221 ----- RESID 43 (K): -1.730 -0.137 ----- 1.328 2.663 -0.046 RESID 44 (K): -4.166 -0.038 ----- -0.507 ----- -0.356 RESID 46 (P): ----- ----- ----- ----- 3.070 ----- RESID 47 (Q): ----- -0.061 ----- 0.660 2.187 ----- RESID 48 (R): 5.285 -0.146 ----- -10.835 -1.401 0.479 RESID 49 (L): -4.075 0.518 ----- 0.242 0.176 -0.837 RESID 50 (E): -7.507 0.269 ----- 0.539 5.482 -0.476 RESID 51 (W): -1.011 1.134 ----- -3.278 2.254 1.224 RESID 52 (K): -3.487 0.721 ----- 0.061 -0.046 2.202 RESID 53 (L): 8.628 0.870 ----- 0.250 ----- 1.520 RESID 54 (N): 3.779 -0.239 ----- 0.780 ----- 0.155 RESID 55 (T): -3.119 0.392 ----- 8.694 ----- 0.200 RESID 56 (G): -1.184 ----- ----- 1.057 ----- -0.609 RESID 57 (R): -3.750 ----- ----- ----- ----- -0.506 RESID 58 (T): -5.828 0.226 ----- -2.082 1.876 -0.728 RESID 59 (E): ----- -0.475 ----- -0.076 ----- ----- RESID 60 (A): -2.835 -0.726 ----- 0.124 1.025 -0.539 RESID 61 (W): -2.297 -0.780 ----- 1.542 -1.541 0.171 RESID 62 (K): -0.927 0.914 ----- -0.969 -1.835 1.058 RESID 63 (V): -3.080 1.164 ----- -1.502 1.863 1.364 RESID 64 (L): ----- 0.071 ----- 0.776 -0.241 ----- RESID 65 (S): 0.852 0.089 ----- 1.595 -0.428 0.262 RESID 66 (P): ----- -0.184 ----- 0.348 ----- ----- RESID 67 (Q): 0.539 -0.194 ----- 1.314 -1.680 0.404 RESID 68 (G): 1.886 ----- ----- 0.706 ----- 0.596 RESID 69 (G): 3.425 ----- ----- 0.830 ----- 0.096 RESID 70 (G): 2.813 ----- ----- 0.001 ----- 0.451 RESID 71 (P): ----- -0.026 ----- 1.162 1.841 ----- RESID 72 (W): -6.995 -0.153 ----- 0.630 -1.651 -0.261 RESID 73 (D): -3.076 -0.154 ----- 0.361 -0.603 -0.457 RESID 74 (S): -4.087 -0.048 ----- -1.393 ----- -0.626 RESID 75 (V): -1.367 -0.232 ----- 0.851 ----- 0.414 RESID 76 (A): -0.555 ----- ----- 2.015 ----- 0.160 RESID 77 (R): -4.249 0.274 ----- -2.039 -11.649 0.583 RESID 78 (V): -0.609 -0.518 ----- 0.542 ----- 0.177 RESID 79 (L): -1.084 ----- ----- 1.966 ----- 0.353 RESID 80 (P): ----- 0.054 ----- -1.312 -0.046 ----- RESID 81 (N): -3.836 -0.067 ----- -0.879 -1.199 -0.811 RESID 82 (G): -0.925 ----- ----- 0.344 ----- 0.199 RESID 83 (S): 0.031 -0.411 ----- 2.506 ----- 0.126 RESID 84 (L): -0.927 -0.882 ----- -0.185 -3.472 -0.405 RESID 85 (F): -1.854 0.139 ----- -1.325 4.026 -0.261 RESID 86 (L): 0.933 ----- ----- 3.050 ----- 0.076 RESID 87 (P): ----- -0.598 ----- -0.150 0.109 ----- RESID 88 (A): -2.831 -0.748 ----- 0.154 -1.007 -0.305 RESID 89 (V): 0.043 -0.074 ----- 0.754 -0.218 -0.042 RESID 90 (G): 0.278 ----- ----- -1.009 ----- 0.352 RESID 91 (I): 3.594 -0.537 ----- 0.973 0.223 0.510 RESID 92 (Q): -2.523 ----- ----- -0.538 ----- 0.336 RESID 93 (D): -1.372 -0.321 ----- 1.360 1.371 -0.650 RESID 94 (E): -7.790 -0.073 ----- 1.166 1.365 -0.801 RESID 95 (G): -0.214 ----- ----- 0.231 ----- 0.422 RESID 96 (I): -1.131 0.294 ----- -0.539 1.568 -0.119 RESID 97 (F): -3.226 0.630 ----- 0.468 2.147 0.508 RESID 98 (R): ----- 0.636 ----- -0.857 2.746 ----- RESID 99 (C): -4.341 0.457 ----- -5.641 ----- -0.322 RESID 100 (Q): 2.398 ----- ----- -0.065 -0.683 0.481 RESID 101 (A): 1.700 -0.282 ----- -0.255 0.725 0.173 RESID 102 (M): -1.103 -0.259 ----- 0.505 ----- -0.317 RESID 103 (N): -1.013 -0.015 ----- -0.455 -1.740 0.134 RESID 104 (R): ----- -0.201 ----- 1.309 0.797 ----- RESID 105 (N): -1.362 -0.009 ----- -0.054 -1.090 -0.136 RESID 106 (G): -2.014 ----- ----- 0.409 ----- 0.050 RESID 107 (K): -1.748 ----- ----- -0.544 ----- -0.037 RESID 108 (E): 1.580 -0.191 ----- 0.681 -0.111 0.145 RESID 109 (T): 8.032 0.046 ----- 1.062 0.437 0.758 RESID 110 (K): -0.536 ----- ----- 0.092 ----- 0.211 RESID 111 (S): ----- 0.192 ----- 7.421 ----- ----- RESID 112 (N): ----- -1.192 ----- 3.831 ----- ----- RESID 113 (Y): 0.408 0.891 ----- -0.527 ----- 0.975 RESID 114 (R): ----- 0.116 ----- -0.118 ----- ----- RESID 115 (V): 2.779 ----- ----- 1.054 1.658 1.083 RESID 116 (R): -0.130 0.252 ----- 0.061 0.886 -0.421 RESID 117 (V): -1.848 0.186 ----- 0.119 -0.509 0.745 RESID 118 (Y): 2.377 0.413 ----- -4.427 2.009 0.658 RESID 119 (Q): 2.868 -0.141 ----- -0.180 2.553 0.155 RESID 120 (I): 4.685 ----- ----- ----- ----- 0.264 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 81 Average Difference: 0.633 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 93 Average Difference: -0.011 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.134 ppm Count: 93 Average Difference: -0.164 +/- 2.139 ppm DATA CS_STAT_INFO CB RMS: 3.134 ppm Count: 61 Average Difference: -0.529 +/- 3.115 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 81 Average Difference: -0.101 +/- 0.569 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 122.282 -0.902 RESID 24 (Q): HA 4.494 4.494 4.439 0.055 RESID 24 (Q): CA 54.966 54.966 53.974 0.992 RESID 24 (Q): CB 30.135 30.135 29.402 0.733 RESID 24 (Q): H 8.313 8.313 8.269 0.044 RESID 25 (N): N 125.370 125.370 122.308 3.062 RESID 25 (N): HA 5.370 5.370 5.324 0.046 RESID 25 (N): CA 53.735 53.735 53.109 0.626 RESID 25 (N): CB 39.355 39.355 39.396 -0.041 RESID 25 (N): H 8.962 8.962 8.713 0.249 RESID 26 (I): N 126.350 126.350 125.986 0.364 RESID 26 (I): HA 4.556 4.556 4.429 0.127 RESID 26 (I): CA 58.453 58.453 60.461 -2.008 RESID 26 (I): CB 39.937 39.937 41.263 -1.326 RESID 26 (I): H 9.208 9.208 9.010 0.198 RESID 27 (T): N 122.550 122.550 123.301 -0.751 RESID 27 (T): HA 5.144 5.144 4.944 0.200 RESID 27 (T): CA 60.949 60.949 62.140 -1.191 RESID 27 (T): CB 69.931 69.931 69.131 0.800 RESID 27 (T): H 8.652 8.652 8.514 0.138 RESID 28 (A): N 129.260 129.260 129.066 0.194 RESID 28 (A): HA 4.670 4.670 4.816 -0.146 RESID 28 (A): CA 50.234 50.234 49.745 0.489 RESID 28 (A): CB 23.241 23.241 22.401 0.840 RESID 28 (A): H 8.965 8.965 9.003 -0.038 RESID 29 (R): N 120.870 120.870 119.115 1.755 RESID 29 (R): HA 4.349 4.349 4.859 -0.510 RESID 29 (R): CA 55.038 55.038 54.137 0.901 RESID 29 (R): CB 31.464 31.464 33.372 -1.908 RESID 29 (R): H 8.248 8.248 8.500 -0.252 RESID 30 (I): N 122.830 122.830 121.469 1.361 RESID 30 (I): HA 3.516 3.516 4.412 -0.896 RESID 30 (I): CA 62.839 62.839 61.811 1.028 RESID 30 (I): CB 38.299 38.299 37.337 0.962 RESID 30 (I): H 8.173 8.173 8.647 -0.474 RESID 31 (G): N 114.180 114.180 114.659 -0.479 RESID 31 (G): CA 44.793 44.793 44.912 -0.119 RESID 31 (G): H 9.525 9.525 9.170 0.355 RESID 32 (E): N 120.550 120.550 122.230 -1.680 RESID 32 (E): HA 4.779 4.779 4.717 0.062 RESID 32 (E): CA 55.223 55.223 52.748 2.475 RESID 32 (E): CB 29.952 29.952 30.977 -1.026 RESID 32 (E): H 7.634 7.634 7.619 0.015 RESID 33 (P): HA 4.563 4.563 4.999 -0.436 RESID 33 (P): CA 61.941 61.941 62.582 -0.641 RESID 33 (P): CB 32.900 32.900 32.263 0.637 RESID 34 (L): N 121.680 121.680 126.437 -4.757 RESID 34 (L): HA 4.528 4.528 4.689 -0.161 RESID 34 (L): CA 54.176 54.176 54.331 -0.155 RESID 34 (L): CB 47.317 47.317 46.467 0.851 RESID 34 (L): H 8.519 8.519 8.280 0.239 RESID 35 (V): N 124.430 124.430 122.760 1.670 RESID 35 (V): HA 5.000 5.000 5.025 -0.025 RESID 35 (V): CA 60.407 60.407 60.945 -0.538 RESID 35 (V): CB 33.515 33.515 32.319 1.196 RESID 35 (V): H 8.066 8.066 8.279 -0.213 RESID 36 (L): N 126.670 126.670 129.357 -2.687 RESID 36 (L): HA 4.390 4.390 4.772 -0.382 RESID 36 (L): CA 52.162 52.162 53.670 -1.508 RESID 36 (L): H 8.883 8.883 8.965 -0.082 RESID 37 (K): N 121.220 121.220 120.413 0.807 RESID 37 (K): HA 4.536 4.536 4.893 -0.357 RESID 37 (K): CA 56.666 56.666 55.984 0.682 RESID 37 (K): CB 33.609 33.609 33.926 -0.317 RESID 37 (K): H 8.399 8.399 8.393 0.006 RESID 38 (C): N 126.370 126.370 125.313 1.057 RESID 38 (C): HA 4.693 4.693 5.039 -0.346 RESID 38 (C): CA 56.433 56.433 57.879 -1.446 RESID 38 (C): CB 44.031 44.031 27.589 16.442 RESID 38 (C): H 8.878 8.878 8.720 0.158 RESID 39 (K): N 126.170 126.170 127.754 -1.584 RESID 39 (K): HA 3.894 3.894 4.394 -0.500 RESID 39 (K): CA 58.617 58.617 56.361 2.256 RESID 39 (K): CB 31.967 31.967 33.401 -1.434 RESID 39 (K): H 7.686 7.686 8.613 -0.927 RESID 40 (G): N 108.770 108.770 106.140 2.630 RESID 40 (G): CA 45.092 45.092 45.078 0.014 RESID 40 (G): H 8.228 8.228 8.547 -0.319 RESID 41 (A): N 122.190 122.190 125.417 -3.227 RESID 41 (A): HA 4.342 4.342 4.575 -0.233 RESID 41 (A): CA 49.967 49.967 50.875 -0.908 RESID 41 (A): CB 17.899 17.899 18.472 -0.573 RESID 41 (A): H 7.403 7.403 8.155 -0.752 RESID 42 (P): HA 4.524 4.524 4.578 -0.054 RESID 42 (P): CA 62.939 62.939 61.860 1.079 RESID 42 (P): CB 32.739 32.739 32.706 0.033 RESID 43 (K): N 118.900 118.900 120.408 -1.508 RESID 43 (K): HA 4.108 4.108 4.247 -0.139 RESID 43 (K): CA 57.869 57.869 56.692 1.177 RESID 43 (K): CB 33.223 33.223 30.914 2.309 RESID 43 (K): H 8.447 8.447 8.432 0.015 RESID 44 (K): N 115.950 115.950 121.963 -6.013 RESID 44 (K): HA 4.621 4.621 4.626 -0.005 RESID 44 (K): CA 52.986 52.986 53.866 -0.880 RESID 44 (K): H 7.377 7.377 7.719 -0.342 RESID 46 (P): CB 34.657 34.657 32.111 2.546 RESID 47 (Q): HA 4.358 4.358 4.737 -0.379 RESID 47 (Q): CA 55.007 55.007 54.062 0.945 RESID 47 (Q): CB 32.700 32.700 30.779 1.921 RESID 48 (R): N 125.070 125.070 119.694 5.376 RESID 48 (R): HA 4.114 4.114 4.446 -0.332 RESID 48 (R): CA 45.590 45.590 56.002 -10.412 RESID 48 (R): CB 29.500 29.500 31.255 -1.755 RESID 48 (R): H 9.071 9.071 8.668 0.403 RESID 49 (L): N 121.150 121.150 124.688 -3.538 RESID 49 (L): HA 5.265 5.265 4.682 0.583 RESID 49 (L): CA 54.309 54.309 54.324 -0.015 RESID 49 (L): CB 44.848 44.848 44.906 -0.058 RESID 49 (L): H 7.798 7.798 8.819 -1.021 RESID 50 (E): N 120.200 120.200 127.398 -7.198 RESID 50 (E): HA 4.735 4.735 4.518 0.217 RESID 50 (E): CA 55.947 55.947 55.404 0.543 RESID 50 (E): CB 34.237 34.237 29.297 4.940 RESID 50 (E): H 8.380 8.380 8.334 0.046 RESID 51 (W): N 125.560 125.560 126.901 -1.341 RESID 51 (W): HA 5.502 5.502 4.395 1.107 RESID 51 (W): CA 56.720 56.720 59.487 -2.767 RESID 51 (W): CB 32.520 32.520 30.273 2.247 RESID 51 (W): H 9.161 9.161 7.861 1.300 RESID 52 (K): N 120.150 120.150 124.921 -4.771 RESID 52 (K): HA 5.572 5.572 4.555 1.017 RESID 52 (K): CA 54.956 54.956 55.228 -0.272 RESID 52 (K): CB 36.900 36.900 36.538 0.361 RESID 52 (K): H 9.775 9.775 7.580 2.195 RESID 53 (L): N 122.450 122.450 116.240 6.210 RESID 53 (L): HA 5.366 5.366 4.747 0.619 RESID 53 (L): CA 54.321 54.321 52.908 1.413 RESID 53 (L): H 9.238 9.238 7.687 1.551 RESID 54 (N): N 123.200 123.200 119.158 4.042 RESID 54 (N): HA 4.777 4.777 4.907 -0.130 RESID 54 (N): CA 53.941 53.941 52.864 1.077 RESID 54 (N): H 8.913 8.913 8.734 0.179 RESID 55 (T): N 112.570 112.570 117.644 -5.074 RESID 55 (T): HA 5.063 5.063 4.655 0.408 RESID 55 (T): CA 68.927 68.927 60.600 8.327 RESID 55 (T): H 8.074 8.074 8.001 0.073 RESID 56 (G): N 108.640 108.640 109.167 -0.527 RESID 56 (G): CA 47.301 47.301 45.881 1.420 RESID 56 (G): H 7.982 7.982 8.762 -0.780 RESID 57 (R): N 116.810 116.810 120.574 -3.764 RESID 57 (R): H 7.955 7.955 8.393 -0.438 RESID 58 (T): N 108.470 108.470 111.431 -2.961 RESID 58 (T): HA 4.495 4.495 4.148 0.347 RESID 58 (T): CA 61.154 61.154 63.143 -1.989 RESID 58 (T): CB 70.200 70.200 67.250 2.950 RESID 58 (T): H 7.284 7.284 8.276 -0.992 RESID 59 (E): HA 4.106 4.106 4.356 -0.250 RESID 59 (E): CA 57.300 57.300 57.945 -0.645 RESID 60 (A): N 120.840 120.840 122.409 -1.569 RESID 60 (A): HA 4.069 4.069 4.633 -0.564 RESID 60 (A): CA 51.691 51.691 51.340 0.351 RESID 60 (A): CB 19.620 19.620 18.882 0.738 RESID 60 (A): H 7.887 7.887 8.350 -0.463 RESID 61 (W): N 118.780 118.780 121.252 -2.472 RESID 61 (W): HA 4.101 4.101 4.841 -0.740 RESID 61 (W): CA 58.270 58.270 57.491 0.779 RESID 61 (W): CB 29.459 29.459 30.616 -1.157 RESID 61 (W): H 7.621 7.621 7.562 0.059 RESID 62 (K): N 124.070 124.070 124.528 -0.458 RESID 62 (K): HA 4.805 4.805 3.802 1.003 RESID 62 (K): CA 54.102 54.102 55.048 -0.946 RESID 62 (K): CB 33.024 33.024 35.126 -2.102 RESID 62 (K): H 9.201 9.201 7.993 1.208 RESID 63 (V): N 120.380 120.380 124.495 -4.115 RESID 63 (V): HA 5.031 5.031 3.837 1.194 RESID 63 (V): CA 60.337 60.337 62.063 -1.726 RESID 63 (V): CB 33.710 33.710 31.723 1.987 RESID 63 (V): H 9.268 9.268 7.899 1.369 RESID 64 (L): HA 4.650 4.650 4.281 0.369 RESID 64 (L): CA 53.976 53.976 54.316 -0.340 RESID 64 (L): CB 43.868 43.868 42.962 0.906 RESID 65 (S): N 117.960 117.960 113.434 4.526 RESID 65 (S): HA 5.092 5.092 4.808 0.284 RESID 65 (S): CA 55.790 55.790 55.423 0.367 RESID 65 (S): CB 64.408 64.408 64.818 -0.410 RESID 65 (S): H 8.654 8.654 8.385 0.269 RESID 66 (P): HA 4.349 4.349 4.568 -0.219 RESID 66 (P): CA 64.551 64.551 64.316 0.235 RESID 67 (Q): N 116.960 116.960 116.762 0.198 RESID 67 (Q): HA 4.334 4.334 4.532 -0.198 RESID 67 (Q): CA 56.604 56.604 55.223 1.381 RESID 67 (Q): CB 28.733 28.733 30.206 -1.473 RESID 67 (Q): H 8.212 8.212 8.089 0.123 RESID 68 (G): N 108.700 108.700 107.228 1.472 RESID 68 (G): CA 45.764 45.764 44.979 0.785 RESID 68 (G): H 8.069 8.069 7.322 0.747 RESID 69 (G): N 109.370 109.370 106.266 3.104 RESID 69 (G): CA 45.053 45.053 45.567 -0.514 RESID 69 (G): H 8.354 8.354 8.314 0.040 RESID 70 (G): N 109.700 109.700 107.491 2.209 RESID 70 (G): CA 45.078 45.078 44.748 0.330 RESID 70 (G): H 8.428 8.428 7.722 0.706 RESID 71 (P): HA 4.360 4.360 4.428 -0.068 RESID 71 (P): CA 64.324 64.324 64.175 0.149 RESID 71 (P): CB 32.100 32.100 31.999 0.101 RESID 72 (W): N 118.420 118.420 120.285 -1.865 RESID 72 (W): HA 4.398 4.398 4.603 -0.205 RESID 72 (W): CA 59.360 59.360 58.903 0.457 RESID 72 (W): CB 28.669 28.669 29.692 -1.023 RESID 72 (W): H 8.204 8.204 7.611 0.593 RESID 73 (D): N 119.400 119.400 120.200 -0.800 RESID 73 (D): HA 4.425 4.425 4.609 -0.184 RESID 73 (D): CA 57.046 57.046 56.684 0.362 RESID 73 (D): CB 40.621 40.621 41.126 -0.505 RESID 73 (D): H 7.686 7.686 7.796 -0.110 RESID 74 (S): N 110.610 110.610 114.182 -3.572 RESID 74 (S): HA 4.250 4.250 4.320 -0.070 RESID 74 (S): CA 59.125 59.125 59.869 -0.744 RESID 74 (S): H 7.563 7.563 8.259 -0.696 RESID 75 (V): N 119.230 119.230 120.024 -0.794 RESID 75 (V): HA 3.799 3.799 3.959 -0.160 RESID 75 (V): CA 63.657 63.657 62.382 1.275 RESID 75 (V): H 7.740 7.740 7.216 0.524 RESID 76 (A): N 120.240 120.240 119.773 0.467 RESID 76 (A): CA 51.869 51.869 50.494 1.375 RESID 76 (A): H 7.994 7.994 7.842 0.152 RESID 77 (R): N 119.730 119.730 122.249 -2.519 RESID 77 (R): HA 4.912 4.912 4.789 0.123 RESID 77 (R): CA 51.681 51.681 53.617 -1.936 RESID 77 (R): CB 20.705 20.705 32.802 -12.097 RESID 77 (R): H 8.796 8.796 8.254 0.542 RESID 78 (V): N 123.460 123.460 124.766 -1.306 RESID 78 (V): HA 4.351 4.351 4.741 -0.390 RESID 78 (V): CA 62.220 62.220 61.993 0.227 RESID 78 (V): H 8.583 8.583 8.503 0.080 RESID 79 (L): N 128.990 128.990 129.692 -0.702 RESID 79 (L): CA 53.812 53.812 51.837 1.974 RESID 79 (L): H 9.319 9.319 9.084 0.235 RESID 80 (P): HA 4.397 4.397 4.348 0.049 RESID 80 (P): CA 63.511 63.511 65.061 -1.550 RESID 80 (P): CB 31.700 31.700 31.706 -0.006 RESID 81 (N): N 109.840 109.840 114.943 -5.103 RESID 81 (N): HA 4.573 4.573 4.690 -0.117 RESID 81 (N): CA 52.165 52.165 52.467 -0.302 RESID 81 (N): CB 37.200 37.200 37.725 -0.525 RESID 81 (N): H 7.297 7.297 8.139 -0.842 RESID 82 (G): N 108.850 108.850 108.162 0.688 RESID 82 (G): CA 45.755 45.755 45.120 0.635 RESID 82 (G): H 8.579 8.579 8.326 0.253 RESID 83 (S): N 115.150 115.150 117.053 -1.903 RESID 83 (S): HA 4.824 4.824 5.324 -0.500 RESID 83 (S): CA 60.327 60.327 58.551 1.776 RESID 83 (S): H 7.775 7.775 8.094 -0.319 RESID 84 (L): N 123.650 123.650 124.910 -1.260 RESID 84 (L): HA 4.279 4.279 4.911 -0.632 RESID 84 (L): CA 53.621 53.621 54.001 -0.380 RESID 84 (L): CB 42.079 42.079 44.589 -2.510 RESID 84 (L): H 8.781 8.781 9.155 -0.374 RESID 85 (F): N 126.120 126.120 127.451 -1.331 RESID 85 (F): HA 5.368 5.368 5.086 0.282 RESID 85 (F): CA 54.193 54.193 55.558 -1.365 RESID 85 (F): CB 46.443 46.443 41.072 5.372 RESID 85 (F): H 8.991 8.991 9.489 -0.498 RESID 86 (L): N 129.500 129.500 129.609 -0.109 RESID 86 (L): CA 54.164 54.164 51.544 2.620 RESID 86 (L): H 8.682 8.682 8.907 -0.225 RESID 87 (P): HA 3.409 3.409 3.804 -0.395 RESID 87 (P): CA 64.101 64.101 64.273 -0.172 RESID 87 (P): CB 32.044 32.044 31.793 0.251 RESID 88 (A): N 115.010 115.010 118.946 -3.936 RESID 88 (A): HA 3.608 3.608 4.383 -0.775 RESID 88 (A): CA 51.627 51.627 51.349 0.278 RESID 88 (A): CB 18.900 18.900 20.348 -1.448 RESID 88 (A): H 7.151 7.151 7.655 -0.504 RESID 89 (V): N 124.890 124.890 125.285 -0.395 RESID 89 (V): HA 3.793 3.793 4.273 -0.480 RESID 89 (V): CA 64.159 64.159 62.442 1.717 RESID 89 (V): CB 31.904 31.904 32.220 -0.316 RESID 89 (V): H 8.066 8.066 7.961 0.105 RESID 90 (G): N 116.780 116.780 115.231 1.549 RESID 90 (G): CA 43.493 43.493 44.590 -1.097 RESID 90 (G): H 9.715 9.715 9.385 0.330 RESID 91 (I): N 118.490 118.490 115.133 3.357 RESID 91 (I): HA 3.802 3.802 4.398 -0.596 RESID 91 (I): CA 63.781 63.781 62.165 1.616 RESID 91 (I): CB 38.400 38.400 38.307 0.093 RESID 91 (I): H 8.596 8.596 7.995 0.601 RESID 92 (Q): N 116.720 116.720 119.724 -3.004 RESID 92 (Q): CA 57.231 57.231 57.510 -0.279 RESID 92 (Q): H 8.682 8.682 8.142 0.540 RESID 93 (D): N 115.890 115.890 117.003 -1.113 RESID 93 (D): HA 4.631 4.631 4.934 -0.303 RESID 93 (D): CA 55.709 55.709 53.831 1.878 RESID 93 (D): CB 41.900 41.900 40.806 1.094 RESID 93 (D): H 7.644 7.644 8.210 -0.566 RESID 94 (E): N 112.880 112.880 120.230 -7.350 RESID 94 (E): HA 4.091 4.091 4.225 -0.134 RESID 94 (E): CA 57.726 57.726 56.554 1.172 RESID 94 (E): CB 30.544 30.544 29.519 1.025 RESID 94 (E): H 6.666 6.666 7.871 -1.205 RESID 95 (G): N 109.750 109.750 109.893 -0.143 RESID 95 (G): CA 45.059 45.059 44.987 0.072 RESID 95 (G): H 8.024 8.024 7.764 0.260 RESID 96 (I): N 119.990 119.990 120.743 -0.753 RESID 96 (I): HA 5.361 5.361 5.158 0.203 RESID 96 (I): CA 59.635 59.635 60.537 -0.902 RESID 96 (I): CB 40.300 40.300 37.869 2.431 RESID 96 (I): H 7.658 7.658 8.086 -0.428 RESID 97 (F): N 124.050 124.050 128.286 -4.236 RESID 97 (F): HA 5.312 5.312 4.541 0.771 RESID 97 (F): CA 56.466 56.466 57.897 -1.431 RESID 97 (F): CB 43.544 43.544 40.916 2.628 RESID 97 (F): H 9.194 9.194 9.062 0.132 RESID 98 (R): HA 5.742 5.742 4.713 1.029 RESID 98 (R): CA 54.501 54.501 55.846 -1.345 RESID 98 (R): CB 35.283 35.283 32.839 2.445 RESID 99 (C): N 121.320 121.320 126.382 -5.062 RESID 99 (C): HA 4.905 4.905 4.841 0.064 RESID 99 (C): CA 54.199 54.199 58.347 -4.148 RESID 99 (C): H 8.625 8.625 8.984 -0.359 RESID 100 (Q): N 127.220 127.220 124.366 2.854 RESID 100 (Q): CA 54.842 54.842 54.905 -0.063 RESID 100 (Q): CB 31.600 31.600 31.495 0.105 RESID 100 (Q): H 8.390 8.390 8.023 0.367 RESID 101 (A): N 126.770 126.770 126.580 0.190 RESID 101 (A): HA 4.275 4.275 4.484 -0.209 RESID 101 (A): CA 50.552 50.552 50.719 -0.167 RESID 101 (A): CB 22.877 22.877 21.569 1.308 RESID 101 (A): H 8.623 8.623 8.539 0.084 RESID 102 (M): N 119.560 119.560 120.621 -1.061 RESID 102 (M): HA 4.959 4.959 5.407 -0.448 RESID 102 (M): CA 54.225 54.225 53.563 0.662 RESID 102 (M): H 8.085 8.085 8.382 -0.297 RESID 103 (N): N 122.280 122.280 123.516 -1.236 RESID 103 (N): HA 4.856 4.856 4.796 0.060 RESID 103 (N): CA 51.585 51.585 52.025 -0.440 RESID 103 (N): CB 39.479 39.479 40.728 -1.249 RESID 103 (N): H 8.370 8.370 8.399 -0.029 RESID 104 (R): HA 4.110 4.110 4.211 -0.101 RESID 104 (R): CA 58.633 58.633 58.518 0.115 RESID 104 (R): CB 29.675 29.675 30.133 -0.458 RESID 105 (N): N 115.430 115.430 115.350 0.080 RESID 105 (N): HA 4.787 4.787 4.742 0.045 RESID 105 (N): CA 52.846 52.846 53.169 -0.323 RESID 105 (N): CB 38.800 38.800 39.108 -0.308 RESID 105 (N): H 7.922 7.922 8.089 -0.167 RESID 106 (G): N 107.550 107.550 108.256 -0.706 RESID 106 (G): CA 45.920 45.920 45.049 0.871 RESID 106 (G): H 8.036 8.036 8.081 -0.045 RESID 107 (K): N 119.970 119.970 121.067 -1.097 RESID 107 (K): CA 55.010 55.010 55.019 -0.009 RESID 107 (K): H 7.716 7.716 7.542 0.174 RESID 108 (E): N 125.660 125.660 123.491 2.169 RESID 108 (E): HA 4.990 4.990 5.367 -0.377 RESID 108 (E): CA 55.524 55.524 54.788 0.736 RESID 108 (E): CB 32.080 32.080 32.508 -0.427 RESID 108 (E): H 8.706 8.706 8.629 0.077 RESID 109 (T): N 121.300 121.300 112.874 8.426 RESID 109 (T): HA 4.485 4.485 4.458 0.027 RESID 109 (T): CA 62.448 62.448 61.187 1.261 RESID 109 (T): CB 70.670 70.670 70.796 -0.126 RESID 109 (T): H 9.059 9.059 8.273 0.786 RESID 110 (K): N 127.017 127.017 124.762 2.255 RESID 110 (K): CA 55.463 55.463 55.603 -0.140 RESID 110 (K): H 8.776 8.776 8.467 0.309 RESID 111 (S): HA 4.628 4.628 4.532 0.096 RESID 111 (S): CA 65.621 65.621 57.317 8.304 RESID 112 (N): HA 4.532 4.532 5.409 -0.877 RESID 112 (N): CA 56.368 56.368 52.592 3.776 RESID 113 (Y): N 121.350 121.350 121.010 0.340 RESID 113 (Y): HA 5.596 5.596 4.811 0.785 RESID 113 (Y): CA 56.721 56.721 56.868 -0.147 RESID 113 (Y): H 9.582 9.582 9.092 0.490 RESID 114 (R): HA 5.263 5.263 4.913 0.350 RESID 114 (R): CA 53.811 53.811 54.471 -0.659 RESID 115 (V): N 128.860 128.860 125.583 3.277 RESID 115 (V): CA 62.112 62.112 62.044 0.068 RESID 115 (V): CB 33.829 33.829 31.383 2.446 RESID 115 (V): H 9.299 9.299 7.717 1.582 RESID 116 (R): N 128.100 128.100 129.138 -1.038 RESID 116 (R): HA 4.945 4.945 4.786 0.159 RESID 116 (R): CA 54.221 54.221 53.527 0.694 RESID 116 (R): CB 34.017 34.017 32.516 1.501 RESID 116 (R): H 8.728 8.728 9.206 -0.478 RESID 117 (V): N 120.340 120.340 122.664 -2.324 RESID 117 (V): HA 5.019 5.019 4.675 0.344 RESID 117 (V): CA 60.524 60.524 60.827 -0.303 RESID 117 (V): CB 32.645 32.645 32.936 -0.291 RESID 117 (V): H 9.226 9.226 7.963 1.263 RESID 118 (Y): N 122.880 122.880 121.955 0.925 RESID 118 (Y): HA 4.750 4.750 4.256 0.494 RESID 118 (Y): CA 56.857 56.857 61.384 -4.527 RESID 118 (Y): CB 41.091 41.091 38.890 2.201 RESID 118 (Y): H 8.668 8.668 8.204 0.464 RESID 119 (Q): N 121.740 121.740 120.393 1.347 RESID 119 (Q): HA 4.348 4.348 4.414 -0.066 RESID 119 (Q): CA 54.957 54.957 55.766 -0.809 RESID 119 (Q): CB 30.303 30.303 27.362 2.941 RESID 119 (Q): H 8.351 8.351 8.474 -0.123 RESID 120 (I): N 123.720 123.720 121.785 1.935 RESID 120 (I): H 8.034 8.034 7.767 0.267 N HA C CA CB H RESID 25 (N): 3.062 0.046 ----- 0.626 -0.041 0.249 RESID 26 (I): 0.364 0.127 ----- -2.008 -1.326 0.198 RESID 27 (T): -0.751 0.200 ----- -1.191 0.800 0.138 RESID 28 (A): 0.194 -0.146 ----- 0.489 0.840 -0.038 RESID 29 (R): 1.755 -0.510 ----- 0.901 -1.908 -0.252 RESID 30 (I): 1.361 -0.896 ----- 1.028 0.962 -0.474 RESID 31 (G): -0.479 ----- ----- -0.119 ----- 0.355 RESID 32 (E): -1.680 0.062 ----- 2.475 -1.026 0.015 RESID 33 (P): ----- -0.436 ----- -0.641 0.637 ----- RESID 34 (L): -4.757 -0.161 ----- -0.155 0.851 0.239 RESID 35 (V): 1.670 -0.025 ----- -0.538 1.196 -0.213 RESID 36 (L): -2.687 -0.382 ----- -1.508 ----- -0.082 RESID 37 (K): 0.807 -0.357 ----- 0.682 -0.317 0.006 RESID 38 (C): 1.057 -0.346 ----- -1.446 16.442 0.158 RESID 39 (K): -1.584 -0.500 ----- 2.256 -1.434 -0.927 RESID 40 (G): 2.630 ----- ----- 0.014 ----- -0.319 RESID 41 (A): -3.227 -0.233 ----- -0.908 -0.573 -0.752 RESID 42 (P): ----- -0.054 ----- 1.079 0.033 ----- RESID 43 (K): -1.508 -0.139 ----- 1.177 2.309 0.015 RESID 44 (K): -6.013 -0.005 ----- -0.880 ----- -0.342 RESID 46 (P): ----- ----- ----- ----- 2.546 ----- RESID 47 (Q): ----- -0.379 ----- 0.945 1.921 ----- RESID 48 (R): 5.376 -0.332 ----- -10.412 -1.755 0.403 RESID 49 (L): -3.538 0.583 ----- -0.015 -0.058 -1.021 RESID 50 (E): -7.198 0.217 ----- 0.543 4.940 0.046 RESID 51 (W): -1.341 1.107 ----- -2.767 2.247 1.300 RESID 52 (K): -4.771 1.017 ----- -0.272 0.361 2.195 RESID 53 (L): 6.210 0.619 ----- 1.413 ----- 1.551 RESID 54 (N): 4.042 -0.130 ----- 1.077 ----- 0.179 RESID 55 (T): -5.074 0.408 ----- 8.327 ----- 0.073 RESID 56 (G): -0.527 ----- ----- 1.420 ----- -0.780 RESID 57 (R): -3.764 ----- ----- ----- ----- -0.438 RESID 58 (T): -2.961 0.347 ----- -1.989 2.950 -0.992 RESID 59 (E): ----- -0.250 ----- -0.645 ----- ----- RESID 60 (A): -1.569 -0.564 ----- 0.351 0.738 -0.463 RESID 61 (W): -2.472 -0.740 ----- 0.779 -1.157 0.059 RESID 62 (K): -0.458 1.003 ----- -0.946 -2.102 1.208 RESID 63 (V): -4.115 1.194 ----- -1.726 1.987 1.369 RESID 64 (L): ----- 0.369 ----- -0.340 0.906 ----- RESID 65 (S): 4.526 0.284 ----- 0.367 -0.410 0.269 RESID 66 (P): ----- -0.219 ----- 0.235 ----- ----- RESID 67 (Q): 0.198 -0.198 ----- 1.381 -1.473 0.123 RESID 68 (G): 1.472 ----- ----- 0.785 ----- 0.747 RESID 69 (G): 3.104 ----- ----- -0.514 ----- 0.040 RESID 70 (G): 2.209 ----- ----- 0.330 ----- 0.706 RESID 71 (P): ----- -0.068 ----- 0.149 0.101 ----- RESID 72 (W): -1.865 -0.205 ----- 0.457 -1.023 0.593 RESID 73 (D): -0.800 -0.184 ----- 0.362 -0.505 -0.110 RESID 74 (S): -3.572 -0.070 ----- -0.744 ----- -0.696 RESID 75 (V): -0.794 -0.160 ----- 1.275 ----- 0.524 RESID 76 (A): 0.467 ----- ----- 1.375 ----- 0.152 RESID 77 (R): -2.519 0.123 ----- -1.936 -12.097 0.542 RESID 78 (V): -1.306 -0.390 ----- 0.227 ----- 0.080 RESID 79 (L): -0.702 ----- ----- 1.974 ----- 0.235 RESID 80 (P): ----- 0.049 ----- -1.550 -0.006 ----- RESID 81 (N): -5.103 -0.117 ----- -0.302 -0.525 -0.842 RESID 82 (G): 0.688 ----- ----- 0.635 ----- 0.253 RESID 83 (S): -1.903 -0.500 ----- 1.776 ----- -0.319 RESID 84 (L): -1.260 -0.632 ----- -0.380 -2.510 -0.374 RESID 85 (F): -1.331 0.282 ----- -1.365 5.372 -0.498 RESID 86 (L): -0.109 ----- ----- 2.620 ----- -0.225 RESID 87 (P): ----- -0.395 ----- -0.172 0.251 ----- RESID 88 (A): -3.936 -0.775 ----- 0.278 -1.448 -0.504 RESID 89 (V): -0.395 -0.480 ----- 1.717 -0.316 0.105 RESID 90 (G): 1.549 ----- ----- -1.097 ----- 0.330 RESID 91 (I): 3.357 -0.596 ----- 1.616 0.093 0.601 RESID 92 (Q): -3.004 ----- ----- -0.279 ----- 0.540 RESID 93 (D): -1.113 -0.303 ----- 1.878 1.094 -0.566 RESID 94 (E): -7.350 -0.134 ----- 1.172 1.025 -1.205 RESID 95 (G): -0.143 ----- ----- 0.072 ----- 0.260 RESID 96 (I): -0.753 0.203 ----- -0.902 2.431 -0.428 RESID 97 (F): -4.236 0.771 ----- -1.431 2.628 0.132 RESID 98 (R): ----- 1.029 ----- -1.345 2.445 ----- RESID 99 (C): -5.062 0.064 ----- -4.148 ----- -0.359 RESID 100 (Q): 2.854 ----- ----- -0.063 0.105 0.367 RESID 101 (A): 0.190 -0.209 ----- -0.167 1.308 0.084 RESID 102 (M): -1.061 -0.448 ----- 0.662 ----- -0.297 RESID 103 (N): -1.236 0.060 ----- -0.440 -1.249 -0.029 RESID 104 (R): ----- -0.101 ----- 0.115 -0.458 ----- RESID 105 (N): 0.080 0.045 ----- -0.323 -0.308 -0.167 RESID 106 (G): -0.706 ----- ----- 0.871 ----- -0.045 RESID 107 (K): -1.097 ----- ----- -0.009 ----- 0.174 RESID 108 (E): 2.169 -0.377 ----- 0.736 -0.427 0.077 RESID 109 (T): 8.426 0.027 ----- 1.261 -0.126 0.786 RESID 110 (K): 2.255 ----- ----- -0.140 ----- 0.309 RESID 111 (S): ----- 0.096 ----- 8.304 ----- ----- RESID 112 (N): ----- -0.877 ----- 3.776 ----- ----- RESID 113 (Y): 0.340 0.785 ----- -0.147 ----- 0.490 RESID 114 (R): ----- 0.350 ----- -0.659 ----- ----- RESID 115 (V): 3.277 ----- ----- 0.068 2.446 1.582 RESID 116 (R): -1.038 0.159 ----- 0.694 1.501 -0.478 RESID 117 (V): -2.324 0.344 ----- -0.303 -0.291 1.263 RESID 118 (Y): 0.925 0.494 ----- -4.527 2.201 0.464 RESID 119 (Q): 1.347 -0.066 ----- -0.809 2.941 -0.123 RESID 120 (I): 1.935 ----- ----- ----- ----- 0.267 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 81 Average Difference: 0.570 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 93 Average Difference: -0.012 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.084 ppm Count: 93 Average Difference: -0.123 +/- 2.091 ppm DATA CS_STAT_INFO CB RMS: 3.102 ppm Count: 61 Average Difference: -0.565 +/- 3.075 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 81 Average Difference: -0.093 +/- 0.614 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 123.073 -1.693 RESID 24 (Q): HA 4.494 4.494 4.414 0.080 RESID 24 (Q): CA 54.966 54.966 53.994 0.972 RESID 24 (Q): CB 30.135 30.135 29.411 0.724 RESID 24 (Q): H 8.313 8.313 8.131 0.182 RESID 25 (N): N 125.370 125.370 121.366 4.004 RESID 25 (N): HA 5.370 5.370 5.369 0.001 RESID 25 (N): CA 53.735 53.735 53.025 0.710 RESID 25 (N): CB 39.355 39.355 39.550 -0.195 RESID 25 (N): H 8.962 8.962 8.694 0.268 RESID 26 (I): N 126.350 126.350 125.091 1.259 RESID 26 (I): HA 4.556 4.556 4.458 0.098 RESID 26 (I): CA 58.453 58.453 60.684 -2.231 RESID 26 (I): CB 39.937 39.937 41.265 -1.328 RESID 26 (I): H 9.208 9.208 9.071 0.137 RESID 27 (T): N 122.550 122.550 122.840 -0.290 RESID 27 (T): HA 5.144 5.144 5.150 -0.006 RESID 27 (T): CA 60.949 60.949 61.800 -0.851 RESID 27 (T): CB 69.931 69.931 69.184 0.747 RESID 27 (T): H 8.652 8.652 8.512 0.140 RESID 28 (A): N 129.260 129.260 129.731 -0.471 RESID 28 (A): HA 4.670 4.670 4.767 -0.097 RESID 28 (A): CA 50.234 50.234 50.427 -0.193 RESID 28 (A): CB 23.241 23.241 22.235 1.006 RESID 28 (A): H 8.965 8.965 9.201 -0.236 RESID 29 (R): N 120.870 120.870 119.120 1.750 RESID 29 (R): HA 4.349 4.349 4.688 -0.339 RESID 29 (R): CA 55.038 55.038 54.325 0.713 RESID 29 (R): CB 31.464 31.464 32.745 -1.281 RESID 29 (R): H 8.248 8.248 8.621 -0.373 RESID 30 (I): N 122.830 122.830 122.035 0.795 RESID 30 (I): HA 3.516 3.516 4.626 -1.110 RESID 30 (I): CA 62.839 62.839 61.885 0.955 RESID 30 (I): CB 38.299 38.299 37.218 1.081 RESID 30 (I): H 8.173 8.173 8.655 -0.482 RESID 31 (G): N 114.180 114.180 114.857 -0.677 RESID 31 (G): CA 44.793 44.793 44.867 -0.074 RESID 31 (G): H 9.525 9.525 9.086 0.439 RESID 32 (E): N 120.550 120.550 122.330 -1.780 RESID 32 (E): HA 4.779 4.779 4.772 0.007 RESID 32 (E): CA 55.223 55.223 52.978 2.245 RESID 32 (E): CB 29.952 29.952 30.788 -0.836 RESID 32 (E): H 7.634 7.634 7.710 -0.076 RESID 33 (P): HA 4.563 4.563 4.816 -0.253 RESID 33 (P): CA 61.941 61.941 62.795 -0.855 RESID 33 (P): CB 32.900 32.900 32.362 0.538 RESID 34 (L): N 121.680 121.680 125.056 -3.376 RESID 34 (L): HA 4.528 4.528 4.775 -0.247 RESID 34 (L): CA 54.176 54.176 54.190 -0.014 RESID 34 (L): CB 47.317 47.317 46.838 0.479 RESID 34 (L): H 8.519 8.519 8.524 -0.005 RESID 35 (V): N 124.430 124.430 122.976 1.454 RESID 35 (V): HA 5.000 5.000 4.732 0.268 RESID 35 (V): CA 60.407 60.407 61.508 -1.101 RESID 35 (V): CB 33.515 33.515 32.557 0.958 RESID 35 (V): H 8.066 8.066 8.343 -0.277 RESID 36 (L): N 126.670 126.670 129.777 -3.107 RESID 36 (L): HA 4.390 4.390 4.820 -0.430 RESID 36 (L): CA 52.162 52.162 53.698 -1.536 RESID 36 (L): H 8.883 8.883 9.052 -0.169 RESID 37 (K): N 121.220 121.220 121.136 0.084 RESID 37 (K): HA 4.536 4.536 4.982 -0.446 RESID 37 (K): CA 56.666 56.666 55.872 0.794 RESID 37 (K): CB 33.609 33.609 34.228 -0.619 RESID 37 (K): H 8.399 8.399 8.404 -0.005 RESID 38 (C): N 126.370 126.370 124.806 1.564 RESID 38 (C): HA 4.693 4.693 4.864 -0.171 RESID 38 (C): CA 56.433 56.433 58.042 -1.609 RESID 38 (C): CB 44.031 44.031 27.504 16.527 RESID 38 (C): H 8.878 8.878 9.010 -0.132 RESID 39 (K): N 126.170 126.170 125.293 0.877 RESID 39 (K): HA 3.894 3.894 4.451 -0.557 RESID 39 (K): CA 58.617 58.617 56.355 2.262 RESID 39 (K): CB 31.967 31.967 31.186 0.781 RESID 39 (K): H 7.686 7.686 8.794 -1.108 RESID 40 (G): N 108.770 108.770 110.900 -2.130 RESID 40 (G): CA 45.092 45.092 45.427 -0.335 RESID 40 (G): H 8.228 8.228 8.229 -0.001 RESID 41 (A): N 122.190 122.190 123.733 -1.543 RESID 41 (A): HA 4.342 4.342 4.873 -0.531 RESID 41 (A): CA 49.967 49.967 49.869 0.098 RESID 41 (A): CB 17.899 17.899 19.324 -1.425 RESID 41 (A): H 7.403 7.403 7.874 -0.471 RESID 42 (P): HA 4.524 4.524 4.614 -0.090 RESID 42 (P): CA 62.939 62.939 62.213 0.726 RESID 42 (P): CB 32.739 32.739 32.506 0.233 RESID 43 (K): N 118.900 118.900 118.647 0.253 RESID 43 (K): HA 4.108 4.108 4.379 -0.271 RESID 43 (K): CA 57.869 57.869 56.443 1.426 RESID 43 (K): CB 33.223 33.223 31.282 1.941 RESID 43 (K): H 8.447 8.447 8.466 -0.019 RESID 44 (K): N 115.950 115.950 120.136 -4.186 RESID 44 (K): HA 4.621 4.621 4.641 -0.020 RESID 44 (K): CA 52.986 52.986 53.452 -0.466 RESID 44 (K): H 7.377 7.377 7.173 0.204 RESID 46 (P): CB 34.657 34.657 32.015 2.642 RESID 47 (Q): HA 4.358 4.358 4.709 -0.351 RESID 47 (Q): CA 55.007 55.007 54.316 0.690 RESID 47 (Q): CB 32.700 32.700 30.618 2.082 RESID 48 (R): N 125.070 125.070 120.077 4.993 RESID 48 (R): HA 4.114 4.114 4.320 -0.206 RESID 48 (R): CA 45.590 45.590 56.226 -10.636 RESID 48 (R): CB 29.500 29.500 30.919 -1.419 RESID 48 (R): H 9.071 9.071 8.637 0.434 RESID 49 (L): N 121.150 121.150 126.453 -5.303 RESID 49 (L): HA 5.265 5.265 4.797 0.468 RESID 49 (L): CA 54.309 54.309 54.176 0.133 RESID 49 (L): CB 44.848 44.848 44.713 0.135 RESID 49 (L): H 7.798 7.798 8.475 -0.677 RESID 50 (E): N 120.200 120.200 126.539 -6.339 RESID 50 (E): HA 4.735 4.735 4.509 0.226 RESID 50 (E): CA 55.947 55.947 55.359 0.588 RESID 50 (E): CB 34.237 34.237 29.467 4.770 RESID 50 (E): H 8.380 8.380 8.176 0.204 RESID 51 (W): N 125.560 125.560 127.752 -2.192 RESID 51 (W): HA 5.502 5.502 4.486 1.016 RESID 51 (W): CA 56.720 56.720 59.742 -3.022 RESID 51 (W): CB 32.520 32.520 30.221 2.299 RESID 51 (W): H 9.161 9.161 8.046 1.115 RESID 52 (K): N 120.150 120.150 123.674 -3.524 RESID 52 (K): HA 5.572 5.572 4.929 0.643 RESID 52 (K): CA 54.956 54.956 54.880 0.076 RESID 52 (K): CB 36.900 36.900 37.200 -0.300 RESID 52 (K): H 9.775 9.775 8.024 1.751 RESID 53 (L): N 122.450 122.450 114.227 8.223 RESID 53 (L): HA 5.366 5.366 4.854 0.512 RESID 53 (L): CA 54.321 54.321 54.066 0.256 RESID 53 (L): H 9.238 9.238 7.829 1.409 RESID 54 (N): N 123.200 123.200 121.095 2.105 RESID 54 (N): HA 4.777 4.777 4.809 -0.032 RESID 54 (N): CA 53.941 53.941 52.769 1.173 RESID 54 (N): H 8.913 8.913 8.817 0.096 RESID 55 (T): N 112.570 112.570 118.088 -5.518 RESID 55 (T): HA 5.063 5.063 4.502 0.561 RESID 55 (T): CA 68.927 68.927 61.267 7.660 RESID 55 (T): H 8.074 8.074 7.489 0.585 RESID 56 (G): N 108.640 108.640 110.570 -1.930 RESID 56 (G): CA 47.301 47.301 45.175 2.126 RESID 56 (G): H 7.982 7.982 8.634 -0.652 RESID 57 (R): N 116.810 116.810 121.259 -4.449 RESID 57 (R): H 7.955 7.955 8.199 -0.244 RESID 58 (T): N 108.470 108.470 110.100 -1.630 RESID 58 (T): HA 4.495 4.495 4.203 0.292 RESID 58 (T): CA 61.154 61.154 62.928 -1.774 RESID 58 (T): CB 70.200 70.200 67.431 2.768 RESID 58 (T): H 7.284 7.284 8.321 -1.037 RESID 59 (E): HA 4.106 4.106 4.380 -0.274 RESID 59 (E): CA 57.300 57.300 58.342 -1.042 RESID 60 (A): N 120.840 120.840 123.857 -3.017 RESID 60 (A): HA 4.069 4.069 4.539 -0.470 RESID 60 (A): CA 51.691 51.691 51.840 -0.149 RESID 60 (A): CB 19.620 19.620 18.088 1.532 RESID 60 (A): H 7.887 7.887 8.215 -0.328 RESID 61 (W): N 118.780 118.780 123.725 -4.945 RESID 61 (W): HA 4.101 4.101 4.659 -0.558 RESID 61 (W): CA 58.270 58.270 56.772 1.498 RESID 61 (W): CB 29.459 29.459 31.485 -2.026 RESID 61 (W): H 7.621 7.621 7.868 -0.247 RESID 62 (K): N 124.070 124.070 124.851 -0.781 RESID 62 (K): HA 4.805 4.805 3.950 0.856 RESID 62 (K): CA 54.102 54.102 55.250 -1.148 RESID 62 (K): CB 33.024 33.024 35.224 -2.200 RESID 62 (K): H 9.201 9.201 8.057 1.144 RESID 63 (V): N 120.380 120.380 123.688 -3.308 RESID 63 (V): HA 5.031 5.031 3.950 1.081 RESID 63 (V): CA 60.337 60.337 61.639 -1.302 RESID 63 (V): CB 33.710 33.710 31.805 1.905 RESID 63 (V): H 9.268 9.268 7.999 1.269 RESID 64 (L): HA 4.650 4.650 4.494 0.156 RESID 64 (L): CA 53.976 53.976 53.598 0.378 RESID 64 (L): CB 43.868 43.868 42.928 0.940 RESID 65 (S): N 117.960 117.960 116.510 1.450 RESID 65 (S): HA 5.092 5.092 4.975 0.117 RESID 65 (S): CA 55.790 55.790 54.947 0.843 RESID 65 (S): CB 64.408 64.408 65.132 -0.724 RESID 65 (S): H 8.654 8.654 8.083 0.571 RESID 66 (P): HA 4.349 4.349 4.404 -0.055 RESID 66 (P): CA 64.551 64.551 64.624 -0.073 RESID 67 (Q): N 116.960 116.960 116.988 -0.028 RESID 67 (Q): HA 4.334 4.334 4.526 -0.192 RESID 67 (Q): CA 56.604 56.604 55.407 1.197 RESID 67 (Q): CB 28.733 28.733 30.282 -1.549 RESID 67 (Q): H 8.212 8.212 7.723 0.489 RESID 68 (G): N 108.700 108.700 106.911 1.789 RESID 68 (G): CA 45.764 45.764 45.075 0.688 RESID 68 (G): H 8.069 8.069 7.439 0.630 RESID 69 (G): N 109.370 109.370 107.800 1.570 RESID 69 (G): CA 45.053 45.053 44.075 0.978 RESID 69 (G): H 8.354 8.354 8.419 -0.065 RESID 70 (G): N 109.700 109.700 105.933 3.767 RESID 70 (G): CA 45.078 45.078 44.562 0.516 RESID 70 (G): H 8.428 8.428 7.696 0.732 RESID 71 (P): HA 4.360 4.360 4.420 -0.060 RESID 71 (P): CA 64.324 64.324 64.237 0.087 RESID 71 (P): CB 32.100 32.100 32.158 -0.058 RESID 72 (W): N 118.420 118.420 120.342 -1.922 RESID 72 (W): HA 4.398 4.398 4.498 -0.100 RESID 72 (W): CA 59.360 59.360 58.278 1.082 RESID 72 (W): CB 28.669 28.669 29.348 -0.679 RESID 72 (W): H 8.204 8.204 7.916 0.288 RESID 73 (D): N 119.400 119.400 119.869 -0.469 RESID 73 (D): HA 4.425 4.425 4.449 -0.024 RESID 73 (D): CA 57.046 57.046 56.683 0.363 RESID 73 (D): CB 40.621 40.621 40.949 -0.328 RESID 73 (D): H 7.686 7.686 7.962 -0.276 RESID 74 (S): N 110.610 110.610 115.410 -4.800 RESID 74 (S): HA 4.250 4.250 4.325 -0.075 RESID 74 (S): CA 59.125 59.125 60.214 -1.089 RESID 74 (S): H 7.563 7.563 7.780 -0.217 RESID 75 (V): N 119.230 119.230 120.287 -1.057 RESID 75 (V): HA 3.799 3.799 3.991 -0.192 RESID 75 (V): CA 63.657 63.657 62.597 1.060 RESID 75 (V): H 7.740 7.740 7.261 0.479 RESID 76 (A): N 120.240 120.240 119.640 0.600 RESID 76 (A): CA 51.869 51.869 49.975 1.894 RESID 76 (A): H 7.994 7.994 7.684 0.310 RESID 77 (R): N 119.730 119.730 121.166 -1.436 RESID 77 (R): HA 4.912 4.912 4.640 0.272 RESID 77 (R): CA 51.681 51.681 53.359 -1.678 RESID 77 (R): CB 20.705 20.705 32.275 -11.570 RESID 77 (R): H 8.796 8.796 8.350 0.446 RESID 78 (V): N 123.460 123.460 126.187 -2.727 RESID 78 (V): HA 4.351 4.351 4.553 -0.202 RESID 78 (V): CA 62.220 62.220 61.873 0.347 RESID 78 (V): H 8.583 8.583 8.527 0.056 RESID 79 (L): N 128.990 128.990 130.460 -1.470 RESID 79 (L): CA 53.812 53.812 52.206 1.606 RESID 79 (L): H 9.319 9.319 9.062 0.257 RESID 80 (P): HA 4.397 4.397 4.335 0.062 RESID 80 (P): CA 63.511 63.511 64.989 -1.478 RESID 80 (P): CB 31.700 31.700 31.640 0.060 RESID 81 (N): N 109.840 109.840 115.132 -5.292 RESID 81 (N): HA 4.573 4.573 4.670 -0.097 RESID 81 (N): CA 52.165 52.165 52.641 -0.476 RESID 81 (N): CB 37.200 37.200 37.789 -0.590 RESID 81 (N): H 7.297 7.297 8.186 -0.889 RESID 82 (G): N 108.850 108.850 108.065 0.785 RESID 82 (G): CA 45.755 45.755 45.075 0.680 RESID 82 (G): H 8.579 8.579 8.318 0.261 RESID 83 (S): N 115.150 115.150 117.072 -1.922 RESID 83 (S): HA 4.824 4.824 5.314 -0.490 RESID 83 (S): CA 60.327 60.327 58.390 1.937 RESID 83 (S): H 7.775 7.775 8.108 -0.333 RESID 84 (L): N 123.650 123.650 126.172 -2.522 RESID 84 (L): HA 4.279 4.279 5.116 -0.837 RESID 84 (L): CA 53.621 53.621 54.041 -0.420 RESID 84 (L): CB 42.079 42.079 45.114 -3.035 RESID 84 (L): H 8.781 8.781 9.165 -0.384 RESID 85 (F): N 126.120 126.120 127.899 -1.779 RESID 85 (F): HA 5.368 5.368 5.312 0.056 RESID 85 (F): CA 54.193 54.193 55.275 -1.082 RESID 85 (F): CB 46.443 46.443 41.971 4.472 RESID 85 (F): H 8.991 8.991 9.288 -0.297 RESID 86 (L): N 129.500 129.500 128.646 0.854 RESID 86 (L): CA 54.164 54.164 51.236 2.928 RESID 86 (L): H 8.682 8.682 8.617 0.065 RESID 87 (P): HA 3.409 3.409 3.955 -0.546 RESID 87 (P): CA 64.101 64.101 64.244 -0.143 RESID 87 (P): CB 32.044 32.044 31.894 0.150 RESID 88 (A): N 115.010 115.010 117.014 -2.004 RESID 88 (A): HA 3.608 3.608 4.480 -0.872 RESID 88 (A): CA 51.627 51.627 51.426 0.201 RESID 88 (A): CB 18.900 18.900 20.648 -1.748 RESID 88 (A): H 7.151 7.151 7.478 -0.327 RESID 89 (V): N 124.890 124.890 125.481 -0.591 RESID 89 (V): HA 3.793 3.793 4.254 -0.461 RESID 89 (V): CA 64.159 64.159 62.679 1.480 RESID 89 (V): CB 31.904 31.904 31.863 0.041 RESID 89 (V): H 8.066 8.066 8.369 -0.303 RESID 90 (G): N 116.780 116.780 116.581 0.199 RESID 90 (G): CA 43.493 43.493 44.373 -0.880 RESID 90 (G): H 9.715 9.715 9.373 0.342 RESID 91 (I): N 118.490 118.490 115.040 3.450 RESID 91 (I): HA 3.802 3.802 4.546 -0.744 RESID 91 (I): CA 63.781 63.781 62.705 1.076 RESID 91 (I): CB 38.400 38.400 38.956 -0.556 RESID 91 (I): H 8.596 8.596 8.134 0.462 RESID 92 (Q): N 116.720 116.720 120.709 -3.989 RESID 92 (Q): CA 57.231 57.231 58.376 -1.145 RESID 92 (Q): H 8.682 8.682 8.513 0.169 RESID 93 (D): N 115.890 115.890 116.659 -0.769 RESID 93 (D): HA 4.631 4.631 4.977 -0.346 RESID 93 (D): CA 55.709 55.709 54.082 1.627 RESID 93 (D): CB 41.900 41.900 40.293 1.607 RESID 93 (D): H 7.644 7.644 8.576 -0.932 RESID 94 (E): N 112.880 112.880 119.676 -6.796 RESID 94 (E): HA 4.091 4.091 4.060 0.031 RESID 94 (E): CA 57.726 57.726 56.743 0.983 RESID 94 (E): CB 30.544 30.544 30.575 -0.030 RESID 94 (E): H 6.666 6.666 7.284 -0.618 RESID 95 (G): N 109.750 109.750 109.868 -0.118 RESID 95 (G): CA 45.059 45.059 44.757 0.302 RESID 95 (G): H 8.024 8.024 7.800 0.224 RESID 96 (I): N 119.990 119.990 120.799 -0.809 RESID 96 (I): HA 5.361 5.361 4.943 0.418 RESID 96 (I): CA 59.635 59.635 60.186 -0.551 RESID 96 (I): CB 40.300 40.300 38.277 2.023 RESID 96 (I): H 7.658 7.658 7.591 0.067 RESID 97 (F): N 124.050 124.050 126.978 -2.928 RESID 97 (F): HA 5.312 5.312 4.491 0.821 RESID 97 (F): CA 56.466 56.466 56.587 -0.121 RESID 97 (F): CB 43.544 43.544 40.494 3.050 RESID 97 (F): H 9.194 9.194 8.736 0.458 RESID 98 (R): HA 5.742 5.742 5.050 0.692 RESID 98 (R): CA 54.501 54.501 55.543 -1.042 RESID 98 (R): CB 35.283 35.283 32.858 2.425 RESID 99 (C): N 121.320 121.320 125.875 -4.555 RESID 99 (C): HA 4.905 4.905 4.256 0.649 RESID 99 (C): CA 54.199 54.199 59.040 -4.841 RESID 99 (C): H 8.625 8.625 8.839 -0.214 RESID 100 (Q): N 127.220 127.220 124.814 2.406 RESID 100 (Q): CA 54.842 54.842 54.856 -0.014 RESID 100 (Q): CB 31.600 31.600 31.829 -0.229 RESID 100 (Q): H 8.390 8.390 7.939 0.451 RESID 101 (A): N 126.770 126.770 127.802 -1.032 RESID 101 (A): HA 4.275 4.275 4.616 -0.341 RESID 101 (A): CA 50.552 50.552 50.605 -0.054 RESID 101 (A): CB 22.877 22.877 21.921 0.956 RESID 101 (A): H 8.623 8.623 8.606 0.017 RESID 102 (M): N 119.560 119.560 122.678 -3.118 RESID 102 (M): HA 4.959 4.959 5.587 -0.628 RESID 102 (M): CA 54.225 54.225 53.398 0.827 RESID 102 (M): H 8.085 8.085 8.218 -0.133 RESID 103 (N): N 122.280 122.280 123.470 -1.190 RESID 103 (N): HA 4.856 4.856 4.861 -0.005 RESID 103 (N): CA 51.585 51.585 51.814 -0.229 RESID 103 (N): CB 39.479 39.479 40.849 -1.370 RESID 103 (N): H 8.370 8.370 8.060 0.310 RESID 104 (R): HA 4.110 4.110 4.257 -0.147 RESID 104 (R): CA 58.633 58.633 58.346 0.287 RESID 104 (R): CB 29.675 29.675 30.031 -0.356 RESID 105 (N): N 115.430 115.430 115.855 -0.425 RESID 105 (N): HA 4.787 4.787 4.718 0.069 RESID 105 (N): CA 52.846 52.846 52.893 -0.047 RESID 105 (N): CB 38.800 38.800 38.929 -0.129 RESID 105 (N): H 7.922 7.922 8.120 -0.198 RESID 106 (G): N 107.550 107.550 108.909 -1.359 RESID 106 (G): CA 45.920 45.920 45.185 0.735 RESID 106 (G): H 8.036 8.036 7.923 0.113 RESID 107 (K): N 119.970 119.970 123.545 -3.575 RESID 107 (K): CA 55.010 55.010 55.752 -0.742 RESID 107 (K): H 7.716 7.716 7.799 -0.083 RESID 108 (E): N 125.660 125.660 123.731 1.929 RESID 108 (E): HA 4.990 4.990 5.591 -0.601 RESID 108 (E): CA 55.524 55.524 54.511 1.013 RESID 108 (E): CB 32.080 32.080 31.762 0.318 RESID 108 (E): H 8.706 8.706 8.513 0.193 RESID 109 (T): N 121.300 121.300 112.629 8.671 RESID 109 (T): HA 4.485 4.485 4.381 0.104 RESID 109 (T): CA 62.448 62.448 61.330 1.118 RESID 109 (T): CB 70.670 70.670 69.945 0.724 RESID 109 (T): H 9.059 9.059 7.980 1.079 RESID 110 (K): N 127.017 127.017 128.978 -1.961 RESID 110 (K): CA 55.463 55.463 55.705 -0.242 RESID 110 (K): H 8.776 8.776 8.455 0.321 RESID 111 (S): HA 4.628 4.628 4.580 0.048 RESID 111 (S): CA 65.621 65.621 57.083 8.538 RESID 112 (N): HA 4.532 4.532 5.598 -1.066 RESID 112 (N): CA 56.368 56.368 52.868 3.500 RESID 113 (Y): N 121.350 121.350 121.932 -0.582 RESID 113 (Y): HA 5.596 5.596 4.918 0.678 RESID 113 (Y): CA 56.721 56.721 57.160 -0.439 RESID 113 (Y): H 9.582 9.582 8.802 0.780 RESID 114 (R): HA 5.263 5.263 5.137 0.126 RESID 114 (R): CA 53.811 53.811 54.023 -0.212 RESID 115 (V): N 128.860 128.860 126.338 2.522 RESID 115 (V): CA 62.112 62.112 61.427 0.685 RESID 115 (V): CB 33.829 33.829 32.059 1.770 RESID 115 (V): H 9.299 9.299 8.195 1.104 RESID 116 (R): N 128.100 128.100 127.448 0.652 RESID 116 (R): HA 4.945 4.945 5.144 -0.199 RESID 116 (R): CA 54.221 54.221 53.855 0.366 RESID 116 (R): CB 34.017 34.017 34.003 0.014 RESID 116 (R): H 8.728 8.728 9.067 -0.339 RESID 117 (V): N 120.340 120.340 120.524 -0.184 RESID 117 (V): HA 5.019 5.019 5.200 -0.181 RESID 117 (V): CA 60.524 60.524 60.201 0.323 RESID 117 (V): CB 32.645 32.645 33.729 -1.084 RESID 117 (V): H 9.226 9.226 8.573 0.653 RESID 118 (Y): N 122.880 122.880 119.098 3.782 RESID 118 (Y): HA 4.750 4.750 4.307 0.443 RESID 118 (Y): CA 56.857 56.857 60.612 -3.755 RESID 118 (Y): CB 41.091 41.091 38.690 2.401 RESID 118 (Y): H 8.668 8.668 8.143 0.525 RESID 119 (Q): N 121.740 121.740 118.869 2.871 RESID 119 (Q): HA 4.348 4.348 4.466 -0.118 RESID 119 (Q): CA 54.957 54.957 55.367 -0.410 RESID 119 (Q): CB 30.303 30.303 27.784 2.519 RESID 119 (Q): H 8.351 8.351 8.199 0.152 RESID 120 (I): N 123.720 123.720 120.745 2.975 RESID 120 (I): H 8.034 8.034 8.003 0.031 N HA C CA CB H RESID 25 (N): 4.004 0.001 ----- 0.710 -0.195 0.268 RESID 26 (I): 1.259 0.098 ----- -2.231 -1.328 0.137 RESID 27 (T): -0.290 -0.006 ----- -0.851 0.747 0.140 RESID 28 (A): -0.471 -0.097 ----- -0.193 1.006 -0.236 RESID 29 (R): 1.750 -0.339 ----- 0.713 -1.281 -0.373 RESID 30 (I): 0.795 -1.110 ----- 0.955 1.081 -0.482 RESID 31 (G): -0.677 ----- ----- -0.074 ----- 0.439 RESID 32 (E): -1.780 0.007 ----- 2.245 -0.836 -0.076 RESID 33 (P): ----- -0.253 ----- -0.855 0.538 ----- RESID 34 (L): -3.376 -0.247 ----- -0.014 0.479 -0.005 RESID 35 (V): 1.454 0.268 ----- -1.101 0.958 -0.277 RESID 36 (L): -3.107 -0.430 ----- -1.536 ----- -0.169 RESID 37 (K): 0.084 -0.446 ----- 0.794 -0.619 -0.005 RESID 38 (C): 1.564 -0.171 ----- -1.609 16.527 -0.132 RESID 39 (K): 0.877 -0.557 ----- 2.262 0.781 -1.108 RESID 40 (G): -2.130 ----- ----- -0.335 ----- -0.001 RESID 41 (A): -1.543 -0.531 ----- 0.098 -1.425 -0.471 RESID 42 (P): ----- -0.090 ----- 0.726 0.233 ----- RESID 43 (K): 0.253 -0.271 ----- 1.426 1.941 -0.019 RESID 44 (K): -4.186 -0.020 ----- -0.466 ----- 0.204 RESID 46 (P): ----- ----- ----- ----- 2.642 ----- RESID 47 (Q): ----- -0.351 ----- 0.690 2.082 ----- RESID 48 (R): 4.993 -0.206 ----- -10.636 -1.419 0.434 RESID 49 (L): -5.303 0.468 ----- 0.133 0.135 -0.677 RESID 50 (E): -6.339 0.226 ----- 0.588 4.770 0.204 RESID 51 (W): -2.192 1.016 ----- -3.022 2.299 1.115 RESID 52 (K): -3.524 0.643 ----- 0.076 -0.300 1.751 RESID 53 (L): 8.223 0.512 ----- 0.256 ----- 1.409 RESID 54 (N): 2.105 -0.032 ----- 1.173 ----- 0.096 RESID 55 (T): -5.518 0.561 ----- 7.660 ----- 0.585 RESID 56 (G): -1.930 ----- ----- 2.126 ----- -0.652 RESID 57 (R): -4.449 ----- ----- ----- ----- -0.244 RESID 58 (T): -1.630 0.292 ----- -1.774 2.768 -1.037 RESID 59 (E): ----- -0.274 ----- -1.042 ----- ----- RESID 60 (A): -3.017 -0.470 ----- -0.149 1.532 -0.328 RESID 61 (W): -4.945 -0.558 ----- 1.498 -2.026 -0.247 RESID 62 (K): -0.781 0.856 ----- -1.148 -2.200 1.144 RESID 63 (V): -3.308 1.081 ----- -1.302 1.905 1.269 RESID 64 (L): ----- 0.156 ----- 0.378 0.940 ----- RESID 65 (S): 1.450 0.117 ----- 0.843 -0.724 0.571 RESID 66 (P): ----- -0.055 ----- -0.073 ----- ----- RESID 67 (Q): -0.028 -0.192 ----- 1.197 -1.549 0.489 RESID 68 (G): 1.789 ----- ----- 0.688 ----- 0.630 RESID 69 (G): 1.570 ----- ----- 0.978 ----- -0.065 RESID 70 (G): 3.767 ----- ----- 0.516 ----- 0.732 RESID 71 (P): ----- -0.060 ----- 0.087 -0.058 ----- RESID 72 (W): -1.922 -0.100 ----- 1.082 -0.679 0.288 RESID 73 (D): -0.469 -0.024 ----- 0.363 -0.328 -0.276 RESID 74 (S): -4.800 -0.075 ----- -1.089 ----- -0.217 RESID 75 (V): -1.057 -0.192 ----- 1.060 ----- 0.479 RESID 76 (A): 0.600 ----- ----- 1.894 ----- 0.310 RESID 77 (R): -1.436 0.272 ----- -1.678 -11.570 0.446 RESID 78 (V): -2.727 -0.202 ----- 0.347 ----- 0.056 RESID 79 (L): -1.470 ----- ----- 1.606 ----- 0.257 RESID 80 (P): ----- 0.062 ----- -1.478 0.060 ----- RESID 81 (N): -5.292 -0.097 ----- -0.476 -0.590 -0.889 RESID 82 (G): 0.785 ----- ----- 0.680 ----- 0.261 RESID 83 (S): -1.922 -0.490 ----- 1.937 ----- -0.333 RESID 84 (L): -2.522 -0.837 ----- -0.420 -3.035 -0.384 RESID 85 (F): -1.779 0.056 ----- -1.082 4.472 -0.297 RESID 86 (L): 0.854 ----- ----- 2.928 ----- 0.065 RESID 87 (P): ----- -0.546 ----- -0.143 0.150 ----- RESID 88 (A): -2.004 -0.872 ----- 0.201 -1.748 -0.327 RESID 89 (V): -0.591 -0.461 ----- 1.480 0.041 -0.303 RESID 90 (G): 0.199 ----- ----- -0.880 ----- 0.342 RESID 91 (I): 3.450 -0.744 ----- 1.076 -0.556 0.462 RESID 92 (Q): -3.989 ----- ----- -1.145 ----- 0.169 RESID 93 (D): -0.769 -0.346 ----- 1.627 1.607 -0.932 RESID 94 (E): -6.796 0.031 ----- 0.983 -0.030 -0.618 RESID 95 (G): -0.118 ----- ----- 0.302 ----- 0.224 RESID 96 (I): -0.809 0.418 ----- -0.551 2.023 0.067 RESID 97 (F): -2.928 0.821 ----- -0.121 3.050 0.458 RESID 98 (R): ----- 0.692 ----- -1.042 2.425 ----- RESID 99 (C): -4.555 0.649 ----- -4.841 ----- -0.214 RESID 100 (Q): 2.406 ----- ----- -0.014 -0.229 0.451 RESID 101 (A): -1.032 -0.341 ----- -0.054 0.956 0.017 RESID 102 (M): -3.118 -0.628 ----- 0.827 ----- -0.133 RESID 103 (N): -1.190 -0.005 ----- -0.229 -1.370 0.310 RESID 104 (R): ----- -0.147 ----- 0.287 -0.356 ----- RESID 105 (N): -0.425 0.069 ----- -0.047 -0.129 -0.198 RESID 106 (G): -1.359 ----- ----- 0.735 ----- 0.113 RESID 107 (K): -3.575 ----- ----- -0.742 ----- -0.083 RESID 108 (E): 1.929 -0.601 ----- 1.013 0.318 0.193 RESID 109 (T): 8.671 0.104 ----- 1.118 0.724 1.079 RESID 110 (K): -1.961 ----- ----- -0.242 ----- 0.321 RESID 111 (S): ----- 0.048 ----- 8.538 ----- ----- RESID 112 (N): ----- -1.066 ----- 3.500 ----- ----- RESID 113 (Y): -0.582 0.678 ----- -0.439 ----- 0.780 RESID 114 (R): ----- 0.126 ----- -0.212 ----- ----- RESID 115 (V): 2.522 ----- ----- 0.685 1.770 1.104 RESID 116 (R): 0.652 -0.199 ----- 0.366 0.014 -0.339 RESID 117 (V): -0.184 -0.181 ----- 0.323 -1.084 0.653 RESID 118 (Y): 3.782 0.443 ----- -3.755 2.401 0.525 RESID 119 (Q): 2.871 -0.118 ----- -0.410 2.519 0.152 RESID 120 (I): 2.975 ----- ----- ----- ----- 0.031 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 81 Average Difference: 0.691 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 93 Average Difference: 0.014 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.070 ppm Count: 93 Average Difference: -0.164 +/- 2.074 ppm DATA CS_STAT_INFO CB RMS: 3.046 ppm Count: 61 Average Difference: -0.507 +/- 3.028 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 81 Average Difference: -0.114 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 120.030 1.350 RESID 24 (Q): HA 4.494 4.494 4.422 0.072 RESID 24 (Q): CA 54.966 54.966 54.745 0.221 RESID 24 (Q): CB 30.135 30.135 30.254 -0.119 RESID 24 (Q): H 8.313 8.313 8.543 -0.230 RESID 25 (N): N 125.370 125.370 118.873 6.497 RESID 25 (N): HA 5.370 5.370 5.209 0.161 RESID 25 (N): CA 53.735 53.735 52.816 0.919 RESID 25 (N): CB 39.355 39.355 39.481 -0.126 RESID 25 (N): H 8.962 8.962 8.544 0.418 RESID 26 (I): N 126.350 126.350 125.980 0.370 RESID 26 (I): HA 4.556 4.556 4.447 0.109 RESID 26 (I): CA 58.453 58.453 60.431 -1.978 RESID 26 (I): CB 39.937 39.937 40.805 -0.868 RESID 26 (I): H 9.208 9.208 9.053 0.155 RESID 27 (T): N 122.550 122.550 120.179 2.371 RESID 27 (T): HA 5.144 5.144 5.045 0.099 RESID 27 (T): CA 60.949 60.949 60.492 0.457 RESID 27 (T): CB 69.931 69.931 69.256 0.675 RESID 27 (T): H 8.652 8.652 8.392 0.260 RESID 28 (A): N 129.260 129.260 128.977 0.283 RESID 28 (A): HA 4.670 4.670 4.775 -0.105 RESID 28 (A): CA 50.234 50.234 49.597 0.637 RESID 28 (A): CB 23.241 23.241 22.115 1.126 RESID 28 (A): H 8.965 8.965 8.884 0.081 RESID 29 (R): N 120.870 120.870 119.402 1.468 RESID 29 (R): HA 4.349 4.349 4.822 -0.473 RESID 29 (R): CA 55.038 55.038 54.250 0.788 RESID 29 (R): CB 31.464 31.464 33.452 -1.988 RESID 29 (R): H 8.248 8.248 8.505 -0.257 RESID 30 (I): N 122.830 122.830 121.791 1.039 RESID 30 (I): HA 3.516 3.516 4.572 -1.056 RESID 30 (I): CA 62.839 62.839 61.672 1.167 RESID 30 (I): CB 38.299 38.299 37.139 1.161 RESID 30 (I): H 8.173 8.173 8.685 -0.512 RESID 31 (G): N 114.180 114.180 114.626 -0.446 RESID 31 (G): CA 44.793 44.793 44.932 -0.140 RESID 31 (G): H 9.525 9.525 9.144 0.381 RESID 32 (E): N 120.550 120.550 120.777 -0.227 RESID 32 (E): HA 4.779 4.779 4.793 -0.014 RESID 32 (E): CA 55.223 55.223 52.170 3.053 RESID 32 (E): CB 29.952 29.952 31.660 -1.708 RESID 32 (E): H 7.634 7.634 7.558 0.076 RESID 33 (P): HA 4.563 4.563 5.017 -0.454 RESID 33 (P): CA 61.941 61.941 62.457 -0.516 RESID 33 (P): CB 32.900 32.900 32.311 0.589 RESID 34 (L): N 121.680 121.680 125.649 -3.969 RESID 34 (L): HA 4.528 4.528 4.641 -0.113 RESID 34 (L): CA 54.176 54.176 54.108 0.068 RESID 34 (L): CB 47.317 47.317 46.409 0.908 RESID 34 (L): H 8.519 8.519 8.482 0.037 RESID 35 (V): N 124.430 124.430 122.948 1.482 RESID 35 (V): HA 5.000 5.000 4.642 0.358 RESID 35 (V): CA 60.407 60.407 61.427 -1.020 RESID 35 (V): CB 33.515 33.515 32.569 0.946 RESID 35 (V): H 8.066 8.066 8.264 -0.198 RESID 36 (L): N 126.670 126.670 129.958 -3.288 RESID 36 (L): HA 4.390 4.390 4.834 -0.444 RESID 36 (L): CA 52.162 52.162 53.638 -1.476 RESID 36 (L): H 8.883 8.883 8.931 -0.048 RESID 37 (K): N 121.220 121.220 120.797 0.423 RESID 37 (K): HA 4.536 4.536 4.960 -0.424 RESID 37 (K): CA 56.666 56.666 55.816 0.850 RESID 37 (K): CB 33.609 33.609 34.004 -0.395 RESID 37 (K): H 8.399 8.399 8.343 0.056 RESID 38 (C): N 126.370 126.370 124.981 1.389 RESID 38 (C): HA 4.693 4.693 4.877 -0.184 RESID 38 (C): CA 56.433 56.433 58.500 -2.067 RESID 38 (C): CB 44.031 44.031 28.227 15.804 RESID 38 (C): H 8.878 8.878 8.696 0.182 RESID 39 (K): N 126.170 126.170 126.864 -0.694 RESID 39 (K): HA 3.894 3.894 4.422 -0.528 RESID 39 (K): CA 58.617 58.617 56.190 2.427 RESID 39 (K): CB 31.967 31.967 33.254 -1.287 RESID 39 (K): H 7.686 7.686 8.572 -0.886 RESID 40 (G): N 108.770 108.770 105.192 3.578 RESID 40 (G): CA 45.092 45.092 44.768 0.324 RESID 40 (G): H 8.228 8.228 8.552 -0.324 RESID 41 (A): N 122.190 122.190 125.133 -2.943 RESID 41 (A): HA 4.342 4.342 4.638 -0.296 RESID 41 (A): CA 49.967 49.967 50.594 -0.627 RESID 41 (A): CB 17.899 17.899 18.663 -0.764 RESID 41 (A): H 7.403 7.403 8.135 -0.732 RESID 42 (P): HA 4.524 4.524 4.579 -0.055 RESID 42 (P): CA 62.939 62.939 61.876 1.063 RESID 42 (P): CB 32.739 32.739 32.713 0.026 RESID 43 (K): N 118.900 118.900 120.210 -1.310 RESID 43 (K): HA 4.108 4.108 4.256 -0.148 RESID 43 (K): CA 57.869 57.869 56.583 1.286 RESID 43 (K): CB 33.223 33.223 30.829 2.394 RESID 43 (K): H 8.447 8.447 8.483 -0.036 RESID 44 (K): N 115.950 115.950 120.717 -4.767 RESID 44 (K): HA 4.621 4.621 4.653 -0.032 RESID 44 (K): CA 52.986 52.986 53.515 -0.529 RESID 44 (K): H 7.377 7.377 7.770 -0.393 RESID 46 (P): CB 34.657 34.657 31.678 2.979 RESID 47 (Q): HA 4.358 4.358 4.739 -0.381 RESID 47 (Q): CA 55.007 55.007 53.849 1.158 RESID 47 (Q): CB 32.700 32.700 30.888 1.812 RESID 48 (R): N 125.070 125.070 119.937 5.133 RESID 48 (R): HA 4.114 4.114 4.314 -0.200 RESID 48 (R): CA 45.590 45.590 56.122 -10.532 RESID 48 (R): CB 29.500 29.500 31.007 -1.507 RESID 48 (R): H 9.071 9.071 8.631 0.440 RESID 49 (L): N 121.150 121.150 124.824 -3.674 RESID 49 (L): HA 5.265 5.265 4.710 0.555 RESID 49 (L): CA 54.309 54.309 54.089 0.220 RESID 49 (L): CB 44.848 44.848 44.206 0.642 RESID 49 (L): H 7.798 7.798 8.491 -0.693 RESID 50 (E): N 120.200 120.200 127.365 -7.165 RESID 50 (E): HA 4.735 4.735 4.392 0.343 RESID 50 (E): CA 55.947 55.947 55.764 0.183 RESID 50 (E): CB 34.237 34.237 28.554 5.683 RESID 50 (E): H 8.380 8.380 8.505 -0.125 RESID 51 (W): N 125.560 125.560 125.391 0.169 RESID 51 (W): HA 5.502 5.502 4.336 1.166 RESID 51 (W): CA 56.720 56.720 60.129 -3.409 RESID 51 (W): CB 32.520 32.520 30.069 2.451 RESID 51 (W): H 9.161 9.161 8.109 1.052 RESID 52 (K): N 120.150 120.150 123.518 -3.368 RESID 52 (K): HA 5.572 5.572 5.021 0.551 RESID 52 (K): CA 54.956 54.956 55.066 -0.110 RESID 52 (K): CB 36.900 36.900 37.137 -0.237 RESID 52 (K): H 9.775 9.775 7.909 1.866 RESID 53 (L): N 122.450 122.450 114.073 8.377 RESID 53 (L): HA 5.366 5.366 4.846 0.520 RESID 53 (L): CA 54.321 54.321 54.325 -0.004 RESID 53 (L): H 9.238 9.238 7.862 1.376 RESID 54 (N): N 123.200 123.200 120.276 2.924 RESID 54 (N): HA 4.777 4.777 4.890 -0.113 RESID 54 (N): CA 53.941 53.941 52.679 1.262 RESID 54 (N): H 8.913 8.913 8.743 0.170 RESID 55 (T): N 112.570 112.570 120.245 -7.675 RESID 55 (T): HA 5.063 5.063 4.481 0.582 RESID 55 (T): CA 68.927 68.927 61.236 7.691 RESID 55 (T): H 8.074 8.074 7.971 0.103 RESID 56 (G): N 108.640 108.640 108.826 -0.186 RESID 56 (G): CA 47.301 47.301 45.350 1.951 RESID 56 (G): H 7.982 7.982 8.596 -0.614 RESID 57 (R): N 116.810 116.810 119.828 -3.018 RESID 57 (R): H 7.955 7.955 8.091 -0.136 RESID 58 (T): N 108.470 108.470 111.774 -3.304 RESID 58 (T): HA 4.495 4.495 4.142 0.353 RESID 58 (T): CA 61.154 61.154 62.702 -1.548 RESID 58 (T): CB 70.200 70.200 67.974 2.226 RESID 58 (T): H 7.284 7.284 8.405 -1.121 RESID 59 (E): HA 4.106 4.106 4.204 -0.098 RESID 59 (E): CA 57.300 57.300 59.089 -1.788 RESID 60 (A): N 120.840 120.840 123.190 -2.350 RESID 60 (A): HA 4.069 4.069 4.604 -0.535 RESID 60 (A): CA 51.691 51.691 51.375 0.316 RESID 60 (A): CB 19.620 19.620 18.052 1.568 RESID 60 (A): H 7.887 7.887 8.497 -0.610 RESID 61 (W): N 118.780 118.780 121.227 -2.447 RESID 61 (W): HA 4.101 4.101 5.012 -0.911 RESID 61 (W): CA 58.270 58.270 57.073 1.197 RESID 61 (W): CB 29.459 29.459 31.159 -1.700 RESID 61 (W): H 7.621 7.621 7.871 -0.250 RESID 62 (K): N 124.070 124.070 125.286 -1.216 RESID 62 (K): HA 4.805 4.805 3.868 0.937 RESID 62 (K): CA 54.102 54.102 55.263 -1.161 RESID 62 (K): CB 33.024 33.024 35.030 -2.006 RESID 62 (K): H 9.201 9.201 8.006 1.195 RESID 63 (V): N 120.380 120.380 122.846 -2.466 RESID 63 (V): HA 5.031 5.031 3.741 1.290 RESID 63 (V): CA 60.337 60.337 62.337 -2.000 RESID 63 (V): CB 33.710 33.710 32.190 1.520 RESID 63 (V): H 9.268 9.268 7.899 1.369 RESID 64 (L): HA 4.650 4.650 4.451 0.199 RESID 64 (L): CA 53.976 53.976 53.251 0.725 RESID 64 (L): CB 43.868 43.868 43.754 0.114 RESID 65 (S): N 117.960 117.960 114.714 3.246 RESID 65 (S): HA 5.092 5.092 4.888 0.204 RESID 65 (S): CA 55.790 55.790 55.150 0.640 RESID 65 (S): CB 64.408 64.408 65.004 -0.596 RESID 65 (S): H 8.654 8.654 8.022 0.632 RESID 66 (P): HA 4.349 4.349 4.399 -0.050 RESID 66 (P): CA 64.551 64.551 64.559 -0.008 RESID 67 (Q): N 116.960 116.960 116.580 0.380 RESID 67 (Q): HA 4.334 4.334 4.594 -0.260 RESID 67 (Q): CA 56.604 56.604 55.099 1.504 RESID 67 (Q): CB 28.733 28.733 29.361 -0.628 RESID 67 (Q): H 8.212 8.212 7.874 0.338 RESID 68 (G): N 108.700 108.700 107.824 0.876 RESID 68 (G): CA 45.764 45.764 45.281 0.483 RESID 68 (G): H 8.069 8.069 7.470 0.599 RESID 69 (G): N 109.370 109.370 107.963 1.407 RESID 69 (G): CA 45.053 45.053 44.593 0.460 RESID 69 (G): H 8.354 8.354 8.658 -0.304 RESID 70 (G): N 109.700 109.700 107.559 2.141 RESID 70 (G): CA 45.078 45.078 44.771 0.307 RESID 70 (G): H 8.428 8.428 7.872 0.556 RESID 71 (P): HA 4.360 4.360 4.425 -0.065 RESID 71 (P): CA 64.324 64.324 63.855 0.469 RESID 71 (P): CB 32.100 32.100 32.067 0.033 RESID 72 (W): N 118.420 118.420 118.884 -0.464 RESID 72 (W): HA 4.398 4.398 4.508 -0.110 RESID 72 (W): CA 59.360 59.360 59.178 0.182 RESID 72 (W): CB 28.669 28.669 29.997 -1.327 RESID 72 (W): H 8.204 8.204 7.821 0.383 RESID 73 (D): N 119.400 119.400 119.327 0.073 RESID 73 (D): HA 4.425 4.425 4.711 -0.286 RESID 73 (D): CA 57.046 57.046 56.457 0.589 RESID 73 (D): CB 40.621 40.621 40.974 -0.353 RESID 73 (D): H 7.686 7.686 7.852 -0.166 RESID 74 (S): N 110.610 110.610 114.529 -3.919 RESID 74 (S): HA 4.250 4.250 4.328 -0.078 RESID 74 (S): CA 59.125 59.125 60.313 -1.188 RESID 74 (S): H 7.563 7.563 7.990 -0.427 RESID 75 (V): N 119.230 119.230 120.063 -0.833 RESID 75 (V): HA 3.799 3.799 4.058 -0.259 RESID 75 (V): CA 63.657 63.657 62.605 1.052 RESID 75 (V): H 7.740 7.740 7.328 0.412 RESID 76 (A): N 120.240 120.240 120.519 -0.279 RESID 76 (A): CA 51.869 51.869 50.088 1.781 RESID 76 (A): H 7.994 7.994 7.872 0.122 RESID 77 (R): N 119.730 119.730 122.565 -2.835 RESID 77 (R): HA 4.912 4.912 4.720 0.192 RESID 77 (R): CA 51.681 51.681 53.729 -2.048 RESID 77 (R): CB 20.705 20.705 32.270 -11.565 RESID 77 (R): H 8.796 8.796 8.569 0.227 RESID 78 (V): N 123.460 123.460 125.358 -1.898 RESID 78 (V): HA 4.351 4.351 4.497 -0.146 RESID 78 (V): CA 62.220 62.220 62.187 0.034 RESID 78 (V): H 8.583 8.583 8.557 0.026 RESID 79 (L): N 128.990 128.990 130.308 -1.318 RESID 79 (L): CA 53.812 53.812 51.860 1.952 RESID 79 (L): H 9.319 9.319 9.118 0.201 RESID 80 (P): HA 4.397 4.397 4.267 0.130 RESID 80 (P): CA 63.511 63.511 65.195 -1.684 RESID 80 (P): CB 31.700 31.700 31.744 -0.044 RESID 81 (N): N 109.840 109.840 114.516 -4.676 RESID 81 (N): HA 4.573 4.573 4.655 -0.082 RESID 81 (N): CA 52.165 52.165 52.849 -0.684 RESID 81 (N): CB 37.200 37.200 37.861 -0.661 RESID 81 (N): H 7.297 7.297 8.230 -0.933 RESID 82 (G): N 108.850 108.850 108.703 0.147 RESID 82 (G): CA 45.755 45.755 45.113 0.642 RESID 82 (G): H 8.579 8.579 8.477 0.102 RESID 83 (S): N 115.150 115.150 117.729 -2.579 RESID 83 (S): HA 4.824 4.824 5.228 -0.404 RESID 83 (S): CA 60.327 60.327 58.497 1.830 RESID 83 (S): H 7.775 7.775 8.172 -0.397 RESID 84 (L): N 123.650 123.650 127.401 -3.751 RESID 84 (L): HA 4.279 4.279 4.816 -0.537 RESID 84 (L): CA 53.621 53.621 54.194 -0.573 RESID 84 (L): CB 42.079 42.079 44.229 -2.150 RESID 84 (L): H 8.781 8.781 9.169 -0.388 RESID 85 (F): N 126.120 126.120 127.859 -1.739 RESID 85 (F): HA 5.368 5.368 5.252 0.116 RESID 85 (F): CA 54.193 54.193 56.010 -1.817 RESID 85 (F): CB 46.443 46.443 42.073 4.370 RESID 85 (F): H 8.991 8.991 9.388 -0.397 RESID 86 (L): N 129.500 129.500 128.788 0.712 RESID 86 (L): CA 54.164 54.164 51.555 2.609 RESID 86 (L): H 8.682 8.682 8.669 0.013 RESID 87 (P): HA 3.409 3.409 4.311 -0.902 RESID 87 (P): CA 64.101 64.101 64.676 -0.575 RESID 87 (P): CB 32.044 32.044 32.003 0.041 RESID 88 (A): N 115.010 115.010 118.597 -3.587 RESID 88 (A): HA 3.608 3.608 4.415 -0.807 RESID 88 (A): CA 51.627 51.627 51.314 0.313 RESID 88 (A): CB 18.900 18.900 20.460 -1.560 RESID 88 (A): H 7.151 7.151 7.705 -0.554 RESID 89 (V): N 124.890 124.890 125.662 -0.772 RESID 89 (V): HA 3.793 3.793 4.218 -0.424 RESID 89 (V): CA 64.159 64.159 62.848 1.311 RESID 89 (V): CB 31.904 31.904 32.038 -0.134 RESID 89 (V): H 8.066 8.066 8.336 -0.270 RESID 90 (G): N 116.780 116.780 115.612 1.168 RESID 90 (G): CA 43.493 43.493 44.396 -0.903 RESID 90 (G): H 9.715 9.715 9.463 0.252 RESID 91 (I): N 118.490 118.490 113.683 4.807 RESID 91 (I): HA 3.802 3.802 4.540 -0.738 RESID 91 (I): CA 63.781 63.781 61.721 2.060 RESID 91 (I): CB 38.400 38.400 38.656 -0.256 RESID 91 (I): H 8.596 8.596 8.045 0.551 RESID 92 (Q): N 116.720 116.720 119.246 -2.526 RESID 92 (Q): CA 57.231 57.231 58.104 -0.873 RESID 92 (Q): H 8.682 8.682 8.314 0.368 RESID 93 (D): N 115.890 115.890 117.020 -1.130 RESID 93 (D): HA 4.631 4.631 4.902 -0.271 RESID 93 (D): CA 55.709 55.709 53.885 1.825 RESID 93 (D): CB 41.900 41.900 40.153 1.747 RESID 93 (D): H 7.644 7.644 8.401 -0.757 RESID 94 (E): N 112.880 112.880 119.341 -6.461 RESID 94 (E): HA 4.091 4.091 4.102 -0.011 RESID 94 (E): CA 57.726 57.726 56.519 1.207 RESID 94 (E): CB 30.544 30.544 30.982 -0.438 RESID 94 (E): H 6.666 6.666 7.440 -0.774 RESID 95 (G): N 109.750 109.750 109.746 0.004 RESID 95 (G): CA 45.059 45.059 44.672 0.386 RESID 95 (G): H 8.024 8.024 8.196 -0.172 RESID 96 (I): N 119.990 119.990 121.072 -1.082 RESID 96 (I): HA 5.361 5.361 5.019 0.342 RESID 96 (I): CA 59.635 59.635 59.945 -0.310 RESID 96 (I): CB 40.300 40.300 38.430 1.870 RESID 96 (I): H 7.658 7.658 7.755 -0.097 RESID 97 (F): N 124.050 124.050 127.089 -3.039 RESID 97 (F): HA 5.312 5.312 4.476 0.836 RESID 97 (F): CA 56.466 56.466 57.046 -0.580 RESID 97 (F): CB 43.544 43.544 39.931 3.613 RESID 97 (F): H 9.194 9.194 8.384 0.810 RESID 98 (R): HA 5.742 5.742 5.184 0.558 RESID 98 (R): CA 54.501 54.501 54.803 -0.302 RESID 98 (R): CB 35.283 35.283 32.372 2.911 RESID 99 (C): N 121.320 121.320 125.552 -4.232 RESID 99 (C): HA 4.905 4.905 3.948 0.957 RESID 99 (C): CA 54.199 54.199 59.664 -5.465 RESID 99 (C): H 8.625 8.625 8.580 0.045 RESID 100 (Q): N 127.220 127.220 124.598 2.622 RESID 100 (Q): CA 54.842 54.842 54.509 0.333 RESID 100 (Q): CB 31.600 31.600 32.933 -1.333 RESID 100 (Q): H 8.390 8.390 8.069 0.321 RESID 101 (A): N 126.770 126.770 125.869 0.901 RESID 101 (A): HA 4.275 4.275 4.559 -0.284 RESID 101 (A): CA 50.552 50.552 50.659 -0.107 RESID 101 (A): CB 22.877 22.877 22.073 0.804 RESID 101 (A): H 8.623 8.623 8.471 0.152 RESID 102 (M): N 119.560 119.560 121.162 -1.602 RESID 102 (M): HA 4.959 4.959 5.276 -0.317 RESID 102 (M): CA 54.225 54.225 53.922 0.303 RESID 102 (M): H 8.085 8.085 8.061 0.024 RESID 103 (N): N 122.280 122.280 123.500 -1.220 RESID 103 (N): HA 4.856 4.856 4.834 0.022 RESID 103 (N): CA 51.585 51.585 51.980 -0.395 RESID 103 (N): CB 39.479 39.479 40.848 -1.369 RESID 103 (N): H 8.370 8.370 8.276 0.094 RESID 104 (R): HA 4.110 4.110 4.208 -0.098 RESID 104 (R): CA 58.633 58.633 58.602 0.031 RESID 104 (R): CB 29.675 29.675 29.907 -0.232 RESID 105 (N): N 115.430 115.430 115.629 -0.199 RESID 105 (N): HA 4.787 4.787 4.810 -0.023 RESID 105 (N): CA 52.846 52.846 52.905 -0.059 RESID 105 (N): CB 38.800 38.800 38.655 0.145 RESID 105 (N): H 7.922 7.922 7.702 0.220 RESID 106 (G): N 107.550 107.550 108.408 -0.858 RESID 106 (G): CA 45.920 45.920 45.296 0.624 RESID 106 (G): H 8.036 8.036 8.006 0.030 RESID 107 (K): N 119.970 119.970 121.043 -1.073 RESID 107 (K): CA 55.010 55.010 55.162 -0.152 RESID 107 (K): H 7.716 7.716 7.584 0.132 RESID 108 (E): N 125.660 125.660 124.780 0.880 RESID 108 (E): HA 4.990 4.990 5.462 -0.472 RESID 108 (E): CA 55.524 55.524 54.710 0.814 RESID 108 (E): CB 32.080 32.080 32.291 -0.211 RESID 108 (E): H 8.706 8.706 8.635 0.071 RESID 109 (T): N 121.300 121.300 112.242 9.058 RESID 109 (T): HA 4.485 4.485 4.396 0.089 RESID 109 (T): CA 62.448 62.448 61.474 0.974 RESID 109 (T): CB 70.670 70.670 70.746 -0.076 RESID 109 (T): H 9.059 9.059 8.230 0.829 RESID 110 (K): N 127.017 127.017 126.806 0.211 RESID 110 (K): CA 55.463 55.463 55.504 -0.041 RESID 110 (K): H 8.776 8.776 8.382 0.394 RESID 111 (S): HA 4.628 4.628 4.494 0.134 RESID 111 (S): CA 65.621 65.621 57.351 8.270 RESID 112 (N): HA 4.532 4.532 5.587 -1.055 RESID 112 (N): CA 56.368 56.368 52.641 3.727 RESID 113 (Y): N 121.350 121.350 121.296 0.054 RESID 113 (Y): HA 5.596 5.596 4.741 0.855 RESID 113 (Y): CA 56.721 56.721 57.151 -0.430 RESID 113 (Y): H 9.582 9.582 9.043 0.539 RESID 114 (R): HA 5.263 5.263 4.828 0.435 RESID 114 (R): CA 53.811 53.811 55.044 -1.233 RESID 115 (V): N 128.860 128.860 126.630 2.230 RESID 115 (V): CA 62.112 62.112 60.768 1.344 RESID 115 (V): CB 33.829 33.829 32.845 0.984 RESID 115 (V): H 9.299 9.299 8.761 0.538 RESID 116 (R): N 128.100 128.100 126.666 1.434 RESID 116 (R): HA 4.945 4.945 5.176 -0.231 RESID 116 (R): CA 54.221 54.221 54.212 0.009 RESID 116 (R): CB 34.017 34.017 34.472 -0.455 RESID 116 (R): H 8.728 8.728 8.958 -0.230 RESID 117 (V): N 120.340 120.340 120.756 -0.416 RESID 117 (V): HA 5.019 5.019 4.922 0.097 RESID 117 (V): CA 60.524 60.524 59.942 0.582 RESID 117 (V): CB 32.645 32.645 33.213 -0.568 RESID 117 (V): H 9.226 9.226 9.081 0.145 RESID 118 (Y): N 122.880 122.880 119.091 3.789 RESID 118 (Y): HA 4.750 4.750 4.377 0.373 RESID 118 (Y): CA 56.857 56.857 61.085 -4.228 RESID 118 (Y): CB 41.091 41.091 38.971 2.120 RESID 118 (Y): H 8.668 8.668 8.072 0.596 RESID 119 (Q): N 121.740 121.740 119.629 2.111 RESID 119 (Q): HA 4.348 4.348 4.457 -0.109 RESID 119 (Q): CA 54.957 54.957 54.960 -0.003 RESID 119 (Q): CB 30.303 30.303 27.710 2.593 RESID 119 (Q): H 8.351 8.351 8.143 0.208 RESID 120 (I): N 123.720 123.720 120.300 3.420 RESID 120 (I): H 8.034 8.034 7.801 0.233 N HA C CA CB H RESID 25 (N): 6.497 0.161 ----- 0.919 -0.126 0.418 RESID 26 (I): 0.370 0.109 ----- -1.978 -0.868 0.155 RESID 27 (T): 2.371 0.099 ----- 0.457 0.675 0.260 RESID 28 (A): 0.283 -0.105 ----- 0.637 1.126 0.081 RESID 29 (R): 1.468 -0.473 ----- 0.788 -1.988 -0.257 RESID 30 (I): 1.039 -1.056 ----- 1.167 1.161 -0.512 RESID 31 (G): -0.446 ----- ----- -0.140 ----- 0.381 RESID 32 (E): -0.227 -0.014 ----- 3.053 -1.708 0.076 RESID 33 (P): ----- -0.454 ----- -0.516 0.589 ----- RESID 34 (L): -3.969 -0.113 ----- 0.068 0.908 0.037 RESID 35 (V): 1.482 0.358 ----- -1.020 0.946 -0.198 RESID 36 (L): -3.288 -0.444 ----- -1.476 ----- -0.048 RESID 37 (K): 0.423 -0.424 ----- 0.850 -0.395 0.056 RESID 38 (C): 1.389 -0.184 ----- -2.067 15.804 0.182 RESID 39 (K): -0.694 -0.528 ----- 2.427 -1.287 -0.886 RESID 40 (G): 3.578 ----- ----- 0.324 ----- -0.324 RESID 41 (A): -2.943 -0.296 ----- -0.627 -0.764 -0.732 RESID 42 (P): ----- -0.055 ----- 1.063 0.026 ----- RESID 43 (K): -1.310 -0.148 ----- 1.286 2.394 -0.036 RESID 44 (K): -4.767 -0.032 ----- -0.529 ----- -0.393 RESID 46 (P): ----- ----- ----- ----- 2.979 ----- RESID 47 (Q): ----- -0.381 ----- 1.158 1.812 ----- RESID 48 (R): 5.133 -0.200 ----- -10.532 -1.507 0.440 RESID 49 (L): -3.674 0.555 ----- 0.220 0.642 -0.693 RESID 50 (E): -7.165 0.343 ----- 0.183 5.683 -0.125 RESID 51 (W): 0.169 1.166 ----- -3.409 2.451 1.052 RESID 52 (K): -3.368 0.551 ----- -0.110 -0.237 1.866 RESID 53 (L): 8.377 0.520 ----- -0.004 ----- 1.376 RESID 54 (N): 2.924 -0.113 ----- 1.262 ----- 0.170 RESID 55 (T): -7.675 0.582 ----- 7.691 ----- 0.103 RESID 56 (G): -0.186 ----- ----- 1.951 ----- -0.614 RESID 57 (R): -3.018 ----- ----- ----- ----- -0.136 RESID 58 (T): -3.304 0.353 ----- -1.548 2.226 -1.121 RESID 59 (E): ----- -0.098 ----- -1.788 ----- ----- RESID 60 (A): -2.350 -0.535 ----- 0.316 1.568 -0.610 RESID 61 (W): -2.447 -0.911 ----- 1.197 -1.700 -0.250 RESID 62 (K): -1.216 0.937 ----- -1.161 -2.006 1.195 RESID 63 (V): -2.466 1.290 ----- -2.000 1.520 1.369 RESID 64 (L): ----- 0.199 ----- 0.725 0.114 ----- RESID 65 (S): 3.246 0.204 ----- 0.640 -0.596 0.632 RESID 66 (P): ----- -0.050 ----- -0.008 ----- ----- RESID 67 (Q): 0.380 -0.260 ----- 1.504 -0.628 0.338 RESID 68 (G): 0.876 ----- ----- 0.483 ----- 0.599 RESID 69 (G): 1.407 ----- ----- 0.460 ----- -0.304 RESID 70 (G): 2.141 ----- ----- 0.307 ----- 0.556 RESID 71 (P): ----- -0.065 ----- 0.469 0.033 ----- RESID 72 (W): -0.464 -0.110 ----- 0.182 -1.327 0.383 RESID 73 (D): 0.073 -0.286 ----- 0.589 -0.353 -0.166 RESID 74 (S): -3.919 -0.078 ----- -1.188 ----- -0.427 RESID 75 (V): -0.833 -0.259 ----- 1.052 ----- 0.412 RESID 76 (A): -0.279 ----- ----- 1.781 ----- 0.122 RESID 77 (R): -2.835 0.192 ----- -2.048 -11.565 0.227 RESID 78 (V): -1.898 -0.146 ----- 0.034 ----- 0.026 RESID 79 (L): -1.318 ----- ----- 1.952 ----- 0.201 RESID 80 (P): ----- 0.130 ----- -1.684 -0.044 ----- RESID 81 (N): -4.676 -0.082 ----- -0.684 -0.661 -0.933 RESID 82 (G): 0.147 ----- ----- 0.642 ----- 0.102 RESID 83 (S): -2.579 -0.404 ----- 1.830 ----- -0.397 RESID 84 (L): -3.751 -0.537 ----- -0.573 -2.150 -0.388 RESID 85 (F): -1.739 0.116 ----- -1.817 4.370 -0.397 RESID 86 (L): 0.712 ----- ----- 2.609 ----- 0.013 RESID 87 (P): ----- -0.902 ----- -0.575 0.041 ----- RESID 88 (A): -3.587 -0.807 ----- 0.313 -1.560 -0.554 RESID 89 (V): -0.772 -0.424 ----- 1.311 -0.134 -0.270 RESID 90 (G): 1.168 ----- ----- -0.903 ----- 0.252 RESID 91 (I): 4.807 -0.738 ----- 2.060 -0.256 0.551 RESID 92 (Q): -2.526 ----- ----- -0.873 ----- 0.368 RESID 93 (D): -1.130 -0.271 ----- 1.825 1.747 -0.757 RESID 94 (E): -6.461 -0.011 ----- 1.207 -0.438 -0.774 RESID 95 (G): 0.004 ----- ----- 0.386 ----- -0.172 RESID 96 (I): -1.082 0.342 ----- -0.310 1.870 -0.097 RESID 97 (F): -3.039 0.836 ----- -0.580 3.613 0.810 RESID 98 (R): ----- 0.558 ----- -0.302 2.911 ----- RESID 99 (C): -4.232 0.957 ----- -5.465 ----- 0.045 RESID 100 (Q): 2.622 ----- ----- 0.333 -1.333 0.321 RESID 101 (A): 0.901 -0.284 ----- -0.107 0.804 0.152 RESID 102 (M): -1.602 -0.317 ----- 0.303 ----- 0.024 RESID 103 (N): -1.220 0.022 ----- -0.395 -1.369 0.094 RESID 104 (R): ----- -0.098 ----- 0.031 -0.232 ----- RESID 105 (N): -0.199 -0.023 ----- -0.059 0.145 0.220 RESID 106 (G): -0.858 ----- ----- 0.624 ----- 0.030 RESID 107 (K): -1.073 ----- ----- -0.152 ----- 0.132 RESID 108 (E): 0.880 -0.472 ----- 0.814 -0.211 0.071 RESID 109 (T): 9.058 0.089 ----- 0.974 -0.076 0.829 RESID 110 (K): 0.211 ----- ----- -0.041 ----- 0.394 RESID 111 (S): ----- 0.134 ----- 8.270 ----- ----- RESID 112 (N): ----- -1.055 ----- 3.727 ----- ----- RESID 113 (Y): 0.054 0.855 ----- -0.430 ----- 0.539 RESID 114 (R): ----- 0.435 ----- -1.233 ----- ----- RESID 115 (V): 2.230 ----- ----- 1.344 0.984 0.538 RESID 116 (R): 1.434 -0.231 ----- 0.009 -0.455 -0.230 RESID 117 (V): -0.416 0.097 ----- 0.582 -0.568 0.145 RESID 118 (Y): 3.789 0.373 ----- -4.228 2.120 0.596 RESID 119 (Q): 2.111 -0.109 ----- -0.003 2.593 0.208 RESID 120 (I): 3.420 ----- ----- ----- ----- 0.233 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 81 Average Difference: 0.352 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 93 Average Difference: -0.015 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.127 ppm Count: 93 Average Difference: -0.151 +/- 2.134 ppm DATA CS_STAT_INFO CB RMS: 3.000 ppm Count: 61 Average Difference: -0.446 +/- 2.991 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 81 Average Difference: -0.078 +/- 0.533 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 120.962 0.418 RESID 24 (Q): HA 4.494 4.494 4.461 0.033 RESID 24 (Q): CA 54.966 54.966 54.435 0.531 RESID 24 (Q): CB 30.135 30.135 29.999 0.136 RESID 24 (Q): H 8.313 8.313 8.360 -0.047 RESID 25 (N): N 125.370 125.370 120.877 4.493 RESID 25 (N): HA 5.370 5.370 5.669 -0.299 RESID 25 (N): CA 53.735 53.735 52.669 1.065 RESID 25 (N): CB 39.355 39.355 39.700 -0.345 RESID 25 (N): H 8.962 8.962 8.670 0.292 RESID 26 (I): N 126.350 126.350 125.814 0.536 RESID 26 (I): HA 4.556 4.556 4.508 0.048 RESID 26 (I): CA 58.453 58.453 60.478 -2.025 RESID 26 (I): CB 39.937 39.937 41.214 -1.277 RESID 26 (I): H 9.208 9.208 9.151 0.057 RESID 27 (T): N 122.550 122.550 120.914 1.636 RESID 27 (T): HA 5.144 5.144 5.295 -0.151 RESID 27 (T): CA 60.949 60.949 60.746 0.203 RESID 27 (T): CB 69.931 69.931 69.658 0.273 RESID 27 (T): H 8.652 8.652 8.472 0.180 RESID 28 (A): N 129.260 129.260 127.395 1.865 RESID 28 (A): HA 4.670 4.670 4.419 0.251 RESID 28 (A): CA 50.234 50.234 50.335 -0.101 RESID 28 (A): CB 23.241 23.241 21.975 1.266 RESID 28 (A): H 8.965 8.965 8.752 0.213 RESID 29 (R): N 120.870 120.870 118.835 2.035 RESID 29 (R): HA 4.349 4.349 4.597 -0.248 RESID 29 (R): CA 55.038 55.038 54.143 0.895 RESID 29 (R): CB 31.464 31.464 32.852 -1.388 RESID 29 (R): H 8.248 8.248 8.514 -0.266 RESID 30 (I): N 122.830 122.830 120.929 1.901 RESID 30 (I): HA 3.516 3.516 4.431 -0.915 RESID 30 (I): CA 62.839 62.839 61.749 1.090 RESID 30 (I): CB 38.299 38.299 37.385 0.914 RESID 30 (I): H 8.173 8.173 8.562 -0.389 RESID 31 (G): N 114.180 114.180 114.328 -0.148 RESID 31 (G): CA 44.793 44.793 44.995 -0.202 RESID 31 (G): H 9.525 9.525 9.111 0.414 RESID 32 (E): N 120.550 120.550 120.915 -0.365 RESID 32 (E): HA 4.779 4.779 4.814 -0.035 RESID 32 (E): CA 55.223 55.223 52.330 2.893 RESID 32 (E): CB 29.952 29.952 31.477 -1.525 RESID 32 (E): H 7.634 7.634 7.529 0.105 RESID 33 (P): HA 4.563 4.563 5.156 -0.593 RESID 33 (P): CA 61.941 61.941 62.603 -0.662 RESID 33 (P): CB 32.900 32.900 32.481 0.419 RESID 34 (L): N 121.680 121.680 125.937 -4.257 RESID 34 (L): HA 4.528 4.528 4.766 -0.238 RESID 34 (L): CA 54.176 54.176 54.645 -0.469 RESID 34 (L): CB 47.317 47.317 46.850 0.467 RESID 34 (L): H 8.519 8.519 8.556 -0.037 RESID 35 (V): N 124.430 124.430 122.837 1.593 RESID 35 (V): HA 5.000 5.000 5.164 -0.164 RESID 35 (V): CA 60.407 60.407 61.054 -0.647 RESID 35 (V): CB 33.515 33.515 33.359 0.156 RESID 35 (V): H 8.066 8.066 8.329 -0.263 RESID 36 (L): N 126.670 126.670 129.405 -2.735 RESID 36 (L): HA 4.390 4.390 4.781 -0.391 RESID 36 (L): CA 52.162 52.162 53.317 -1.155 RESID 36 (L): H 8.883 8.883 8.834 0.049 RESID 37 (K): N 121.220 121.220 120.937 0.283 RESID 37 (K): HA 4.536 4.536 4.835 -0.299 RESID 37 (K): CA 56.666 56.666 55.806 0.860 RESID 37 (K): CB 33.609 33.609 33.291 0.318 RESID 37 (K): H 8.399 8.399 8.338 0.061 RESID 38 (C): N 126.370 126.370 125.783 0.587 RESID 38 (C): HA 4.693 4.693 4.849 -0.157 RESID 38 (C): CA 56.433 56.433 58.161 -1.728 RESID 38 (C): CB 44.031 44.031 27.223 16.808 RESID 38 (C): H 8.878 8.878 8.754 0.124 RESID 39 (K): N 126.170 126.170 127.220 -1.050 RESID 39 (K): HA 3.894 3.894 4.350 -0.456 RESID 39 (K): CA 58.617 58.617 56.276 2.341 RESID 39 (K): CB 31.967 31.967 33.147 -1.179 RESID 39 (K): H 7.686 7.686 8.532 -0.846 RESID 40 (G): N 108.770 108.770 105.569 3.201 RESID 40 (G): CA 45.092 45.092 45.157 -0.065 RESID 40 (G): H 8.228 8.228 8.520 -0.292 RESID 41 (A): N 122.190 122.190 125.216 -3.026 RESID 41 (A): HA 4.342 4.342 4.664 -0.322 RESID 41 (A): CA 49.967 49.967 50.532 -0.565 RESID 41 (A): CB 17.899 17.899 18.549 -0.650 RESID 41 (A): H 7.403 7.403 8.105 -0.702 RESID 42 (P): HA 4.524 4.524 4.561 -0.037 RESID 42 (P): CA 62.939 62.939 61.941 0.998 RESID 42 (P): CB 32.739 32.739 32.645 0.094 RESID 43 (K): N 118.900 118.900 120.153 -1.253 RESID 43 (K): HA 4.108 4.108 4.258 -0.150 RESID 43 (K): CA 57.869 57.869 56.506 1.363 RESID 43 (K): CB 33.223 33.223 30.723 2.501 RESID 43 (K): H 8.447 8.447 8.454 -0.007 RESID 44 (K): N 115.950 115.950 121.139 -5.189 RESID 44 (K): HA 4.621 4.621 4.669 -0.048 RESID 44 (K): CA 52.986 52.986 53.629 -0.643 RESID 44 (K): H 7.377 7.377 7.739 -0.362 RESID 46 (P): CB 34.657 34.657 31.708 2.949 RESID 47 (Q): HA 4.358 4.358 4.627 -0.269 RESID 47 (Q): CA 55.007 55.007 53.982 1.025 RESID 47 (Q): CB 32.700 32.700 31.017 1.683 RESID 48 (R): N 125.070 125.070 120.591 4.479 RESID 48 (R): HA 4.114 4.114 4.310 -0.196 RESID 48 (R): CA 45.590 45.590 56.726 -11.136 RESID 48 (R): CB 29.500 29.500 30.772 -1.272 RESID 48 (R): H 9.071 9.071 8.562 0.509 RESID 49 (L): N 121.150 121.150 127.574 -6.424 RESID 49 (L): HA 5.265 5.265 4.714 0.551 RESID 49 (L): CA 54.309 54.309 54.267 0.042 RESID 49 (L): CB 44.848 44.848 44.676 0.172 RESID 49 (L): H 7.798 7.798 8.907 -1.109 RESID 50 (E): N 120.200 120.200 126.355 -6.155 RESID 50 (E): HA 4.735 4.735 4.533 0.202 RESID 50 (E): CA 55.947 55.947 55.077 0.870 RESID 50 (E): CB 34.237 34.237 29.023 5.214 RESID 50 (E): H 8.380 8.380 8.461 -0.081 RESID 51 (W): N 125.560 125.560 128.681 -3.121 RESID 51 (W): HA 5.502 5.502 4.405 1.097 RESID 51 (W): CA 56.720 56.720 60.002 -3.281 RESID 51 (W): CB 32.520 32.520 30.119 2.401 RESID 51 (W): H 9.161 9.161 8.083 1.078 RESID 52 (K): N 120.150 120.150 124.296 -4.146 RESID 52 (K): HA 5.572 5.572 4.886 0.686 RESID 52 (K): CA 54.956 54.956 54.532 0.424 RESID 52 (K): CB 36.900 36.900 37.172 -0.272 RESID 52 (K): H 9.775 9.775 7.959 1.816 RESID 53 (L): N 122.450 122.450 113.579 8.871 RESID 53 (L): HA 5.366 5.366 4.662 0.704 RESID 53 (L): CA 54.321 54.321 54.041 0.280 RESID 53 (L): H 9.238 9.238 7.759 1.479 RESID 54 (N): N 123.200 123.200 119.529 3.671 RESID 54 (N): HA 4.777 4.777 4.873 -0.096 RESID 54 (N): CA 53.941 53.941 52.827 1.114 RESID 54 (N): H 8.913 8.913 8.671 0.242 RESID 55 (T): N 112.570 112.570 116.814 -4.244 RESID 55 (T): HA 5.063 5.063 4.557 0.506 RESID 55 (T): CA 68.927 68.927 60.717 8.210 RESID 55 (T): H 8.074 8.074 7.971 0.103 RESID 56 (G): N 108.640 108.640 109.421 -0.781 RESID 56 (G): CA 47.301 47.301 45.566 1.735 RESID 56 (G): H 7.982 7.982 8.791 -0.809 RESID 57 (R): N 116.810 116.810 121.092 -4.282 RESID 57 (R): H 7.955 7.955 8.153 -0.198 RESID 58 (T): N 108.470 108.470 111.735 -3.265 RESID 58 (T): HA 4.495 4.495 4.150 0.345 RESID 58 (T): CA 61.154 61.154 62.997 -1.843 RESID 58 (T): CB 70.200 70.200 67.596 2.604 RESID 58 (T): H 7.284 7.284 8.330 -1.046 RESID 59 (E): HA 4.106 4.106 4.324 -0.218 RESID 59 (E): CA 57.300 57.300 58.414 -1.114 RESID 60 (A): N 120.840 120.840 122.121 -1.281 RESID 60 (A): HA 4.069 4.069 4.626 -0.557 RESID 60 (A): CA 51.691 51.691 51.411 0.280 RESID 60 (A): CB 19.620 19.620 19.009 0.611 RESID 60 (A): H 7.887 7.887 8.526 -0.639 RESID 61 (W): N 118.780 118.780 121.298 -2.518 RESID 61 (W): HA 4.101 4.101 4.817 -0.716 RESID 61 (W): CA 58.270 58.270 58.359 -0.089 RESID 61 (W): CB 29.459 29.459 30.138 -0.679 RESID 61 (W): H 7.621 7.621 7.586 0.035 RESID 62 (K): N 124.070 124.070 125.681 -1.611 RESID 62 (K): HA 4.805 4.805 3.900 0.905 RESID 62 (K): CA 54.102 54.102 54.984 -0.882 RESID 62 (K): CB 33.024 33.024 35.056 -2.032 RESID 62 (K): H 9.201 9.201 8.158 1.043 RESID 63 (V): N 120.380 120.380 122.946 -2.566 RESID 63 (V): HA 5.031 5.031 3.852 1.179 RESID 63 (V): CA 60.337 60.337 61.971 -1.634 RESID 63 (V): CB 33.710 33.710 31.974 1.736 RESID 63 (V): H 9.268 9.268 7.909 1.359 RESID 64 (L): HA 4.650 4.650 4.500 0.150 RESID 64 (L): CA 53.976 53.976 53.403 0.573 RESID 64 (L): CB 43.868 43.868 44.071 -0.203 RESID 65 (S): N 117.960 117.960 113.745 4.215 RESID 65 (S): HA 5.092 5.092 4.787 0.305 RESID 65 (S): CA 55.790 55.790 55.909 -0.119 RESID 65 (S): CB 64.408 64.408 65.033 -0.625 RESID 65 (S): H 8.654 8.654 8.406 0.248 RESID 66 (P): HA 4.349 4.349 4.576 -0.227 RESID 66 (P): CA 64.551 64.551 64.085 0.466 RESID 67 (Q): N 116.960 116.960 116.573 0.387 RESID 67 (Q): HA 4.334 4.334 4.468 -0.134 RESID 67 (Q): CA 56.604 56.604 55.618 0.986 RESID 67 (Q): CB 28.733 28.733 31.756 -3.023 RESID 67 (Q): H 8.212 8.212 7.750 0.462 RESID 68 (G): N 108.700 108.700 108.409 0.291 RESID 68 (G): CA 45.764 45.764 44.242 1.522 RESID 68 (G): H 8.069 8.069 7.747 0.322 RESID 69 (G): N 109.370 109.370 106.113 3.257 RESID 69 (G): CA 45.053 45.053 44.479 0.574 RESID 69 (G): H 8.354 8.354 8.430 -0.076 RESID 70 (G): N 109.700 109.700 106.347 3.353 RESID 70 (G): CA 45.078 45.078 44.895 0.183 RESID 70 (G): H 8.428 8.428 7.894 0.534 RESID 71 (P): HA 4.360 4.360 4.380 -0.020 RESID 71 (P): CA 64.324 64.324 64.446 -0.122 RESID 71 (P): CB 32.100 32.100 31.906 0.194 RESID 72 (W): N 118.420 118.420 120.938 -2.518 RESID 72 (W): HA 4.398 4.398 4.392 0.006 RESID 72 (W): CA 59.360 59.360 59.691 -0.331 RESID 72 (W): CB 28.669 28.669 29.155 -0.486 RESID 72 (W): H 8.204 8.204 7.935 0.269 RESID 73 (D): N 119.400 119.400 119.117 0.283 RESID 73 (D): HA 4.425 4.425 4.580 -0.155 RESID 73 (D): CA 57.046 57.046 56.408 0.638 RESID 73 (D): CB 40.621 40.621 40.753 -0.132 RESID 73 (D): H 7.686 7.686 7.870 -0.184 RESID 74 (S): N 110.610 110.610 113.502 -2.892 RESID 74 (S): HA 4.250 4.250 4.339 -0.089 RESID 74 (S): CA 59.125 59.125 59.895 -0.770 RESID 74 (S): H 7.563 7.563 7.568 -0.005 RESID 75 (V): N 119.230 119.230 120.595 -1.365 RESID 75 (V): HA 3.799 3.799 3.927 -0.128 RESID 75 (V): CA 63.657 63.657 62.656 1.001 RESID 75 (V): H 7.740 7.740 7.256 0.484 RESID 76 (A): N 120.240 120.240 118.789 1.451 RESID 76 (A): CA 51.869 51.869 49.697 2.171 RESID 76 (A): H 7.994 7.994 7.639 0.355 RESID 77 (R): N 119.730 119.730 118.806 0.924 RESID 77 (R): HA 4.912 4.912 4.770 0.142 RESID 77 (R): CA 51.681 51.681 53.588 -1.907 RESID 77 (R): CB 20.705 20.705 34.013 -13.308 RESID 77 (R): H 8.796 8.796 8.409 0.387 RESID 78 (V): N 123.460 123.460 123.330 0.130 RESID 78 (V): HA 4.351 4.351 4.992 -0.641 RESID 78 (V): CA 62.220 62.220 61.485 0.735 RESID 78 (V): H 8.583 8.583 8.451 0.132 RESID 79 (L): N 128.990 128.990 129.641 -0.651 RESID 79 (L): CA 53.812 53.812 51.891 1.921 RESID 79 (L): H 9.319 9.319 8.969 0.350 RESID 80 (P): HA 4.397 4.397 4.303 0.094 RESID 80 (P): CA 63.511 63.511 65.083 -1.572 RESID 80 (P): CB 31.700 31.700 31.703 -0.003 RESID 81 (N): N 109.840 109.840 114.933 -5.093 RESID 81 (N): HA 4.573 4.573 4.660 -0.087 RESID 81 (N): CA 52.165 52.165 52.497 -0.332 RESID 81 (N): CB 37.200 37.200 37.562 -0.362 RESID 81 (N): H 7.297 7.297 8.097 -0.800 RESID 82 (G): N 108.850 108.850 108.291 0.559 RESID 82 (G): CA 45.755 45.755 45.240 0.515 RESID 82 (G): H 8.579 8.579 8.388 0.191 RESID 83 (S): N 115.150 115.150 116.495 -1.345 RESID 83 (S): HA 4.824 4.824 5.326 -0.502 RESID 83 (S): CA 60.327 60.327 58.185 2.142 RESID 83 (S): H 7.775 7.775 7.931 -0.156 RESID 84 (L): N 123.650 123.650 126.596 -2.946 RESID 84 (L): HA 4.279 4.279 4.909 -0.630 RESID 84 (L): CA 53.621 53.621 53.990 -0.369 RESID 84 (L): CB 42.079 42.079 44.136 -2.057 RESID 84 (L): H 8.781 8.781 9.058 -0.277 RESID 85 (F): N 126.120 126.120 128.348 -2.228 RESID 85 (F): HA 5.368 5.368 5.217 0.151 RESID 85 (F): CA 54.193 54.193 54.799 -0.606 RESID 85 (F): CB 46.443 46.443 41.400 5.043 RESID 85 (F): H 8.991 8.991 9.408 -0.417 RESID 86 (L): N 129.500 129.500 129.545 -0.045 RESID 86 (L): CA 54.164 54.164 51.388 2.776 RESID 86 (L): H 8.682 8.682 8.957 -0.275 RESID 87 (P): HA 3.409 3.409 3.863 -0.454 RESID 87 (P): CA 64.101 64.101 64.056 0.045 RESID 87 (P): CB 32.044 32.044 31.761 0.283 RESID 88 (A): N 115.010 115.010 117.546 -2.536 RESID 88 (A): HA 3.608 3.608 4.483 -0.875 RESID 88 (A): CA 51.627 51.627 51.473 0.154 RESID 88 (A): CB 18.900 18.900 20.355 -1.455 RESID 88 (A): H 7.151 7.151 7.415 -0.264 RESID 89 (V): N 124.890 124.890 124.831 0.059 RESID 89 (V): HA 3.793 3.793 3.915 -0.122 RESID 89 (V): CA 64.159 64.159 63.133 1.026 RESID 89 (V): CB 31.904 31.904 32.293 -0.389 RESID 89 (V): H 8.066 8.066 8.321 -0.255 RESID 90 (G): N 116.780 116.780 115.171 1.609 RESID 90 (G): CA 43.493 43.493 44.026 -0.533 RESID 90 (G): H 9.715 9.715 9.024 0.691 RESID 91 (I): N 118.490 118.490 114.554 3.936 RESID 91 (I): HA 3.802 3.802 4.186 -0.384 RESID 91 (I): CA 63.781 63.781 62.656 1.125 RESID 91 (I): CB 38.400 38.400 38.133 0.267 RESID 91 (I): H 8.596 8.596 8.074 0.522 RESID 92 (Q): N 116.720 116.720 119.833 -3.113 RESID 92 (Q): CA 57.231 57.231 58.191 -0.960 RESID 92 (Q): H 8.682 8.682 8.278 0.404 RESID 93 (D): N 115.890 115.890 116.918 -1.028 RESID 93 (D): HA 4.631 4.631 4.860 -0.229 RESID 93 (D): CA 55.709 55.709 54.170 1.538 RESID 93 (D): CB 41.900 41.900 40.326 1.574 RESID 93 (D): H 7.644 7.644 8.410 -0.766 RESID 94 (E): N 112.880 112.880 120.793 -7.913 RESID 94 (E): HA 4.091 4.091 4.246 -0.155 RESID 94 (E): CA 57.726 57.726 56.322 1.404 RESID 94 (E): CB 30.544 30.544 28.600 1.944 RESID 94 (E): H 6.666 6.666 7.325 -0.659 RESID 95 (G): N 109.750 109.750 108.704 1.046 RESID 95 (G): CA 45.059 45.059 44.989 0.070 RESID 95 (G): H 8.024 8.024 7.568 0.456 RESID 96 (I): N 119.990 119.990 120.313 -0.323 RESID 96 (I): HA 5.361 5.361 4.959 0.402 RESID 96 (I): CA 59.635 59.635 59.967 -0.332 RESID 96 (I): CB 40.300 40.300 37.712 2.588 RESID 96 (I): H 7.658 7.658 7.554 0.104 RESID 97 (F): N 124.050 124.050 127.320 -3.270 RESID 97 (F): HA 5.312 5.312 4.361 0.952 RESID 97 (F): CA 56.466 56.466 58.543 -2.077 RESID 97 (F): CB 43.544 43.544 40.037 3.507 RESID 97 (F): H 9.194 9.194 8.666 0.528 RESID 98 (R): HA 5.742 5.742 5.071 0.671 RESID 98 (R): CA 54.501 54.501 54.985 -0.484 RESID 98 (R): CB 35.283 35.283 32.187 3.096 RESID 99 (C): N 121.320 121.320 124.488 -3.168 RESID 99 (C): HA 4.905 4.905 4.587 0.318 RESID 99 (C): CA 54.199 54.199 59.911 -5.712 RESID 99 (C): H 8.625 8.625 8.833 -0.208 RESID 100 (Q): N 127.220 127.220 125.004 2.216 RESID 100 (Q): CA 54.842 54.842 54.728 0.113 RESID 100 (Q): CB 31.600 31.600 32.588 -0.988 RESID 100 (Q): H 8.390 8.390 8.152 0.238 RESID 101 (A): N 126.770 126.770 125.934 0.836 RESID 101 (A): HA 4.275 4.275 4.996 -0.721 RESID 101 (A): CA 50.552 50.552 50.323 0.229 RESID 101 (A): CB 22.877 22.877 21.553 1.324 RESID 101 (A): H 8.623 8.623 8.559 0.064 RESID 102 (M): N 119.560 119.560 119.914 -0.354 RESID 102 (M): HA 4.959 4.959 5.314 -0.355 RESID 102 (M): CA 54.225 54.225 53.688 0.537 RESID 102 (M): H 8.085 8.085 8.612 -0.527 RESID 103 (N): N 122.280 122.280 122.592 -0.312 RESID 103 (N): HA 4.856 4.856 4.895 -0.039 RESID 103 (N): CA 51.585 51.585 52.137 -0.552 RESID 103 (N): CB 39.479 39.479 39.984 -0.505 RESID 103 (N): H 8.370 8.370 8.286 0.084 RESID 104 (R): HA 4.110 4.110 4.191 -0.081 RESID 104 (R): CA 58.633 58.633 58.639 -0.006 RESID 104 (R): CB 29.675 29.675 30.158 -0.483 RESID 105 (N): N 115.430 115.430 115.895 -0.465 RESID 105 (N): HA 4.787 4.787 4.716 0.071 RESID 105 (N): CA 52.846 52.846 53.169 -0.323 RESID 105 (N): CB 38.800 38.800 38.846 -0.046 RESID 105 (N): H 7.922 7.922 8.153 -0.231 RESID 106 (G): N 107.550 107.550 108.424 -0.874 RESID 106 (G): CA 45.920 45.920 45.198 0.722 RESID 106 (G): H 8.036 8.036 7.776 0.260 RESID 107 (K): N 119.970 119.970 123.094 -3.124 RESID 107 (K): CA 55.010 55.010 55.929 -0.919 RESID 107 (K): H 7.716 7.716 7.836 -0.120 RESID 108 (E): N 125.660 125.660 122.958 2.702 RESID 108 (E): HA 4.990 4.990 5.463 -0.473 RESID 108 (E): CA 55.524 55.524 54.410 1.114 RESID 108 (E): CB 32.080 32.080 32.423 -0.343 RESID 108 (E): H 8.706 8.706 8.414 0.292 RESID 109 (T): N 121.300 121.300 114.187 7.113 RESID 109 (T): HA 4.485 4.485 4.471 0.014 RESID 109 (T): CA 62.448 62.448 60.941 1.506 RESID 109 (T): CB 70.670 70.670 70.359 0.312 RESID 109 (T): H 9.059 9.059 8.443 0.616 RESID 110 (K): N 127.017 127.017 129.065 -2.048 RESID 110 (K): CA 55.463 55.463 55.775 -0.312 RESID 110 (K): H 8.776 8.776 8.600 0.176 RESID 111 (S): HA 4.628 4.628 4.542 0.086 RESID 111 (S): CA 65.621 65.621 57.361 8.259 RESID 112 (N): HA 4.532 4.532 5.660 -1.128 RESID 112 (N): CA 56.368 56.368 53.036 3.332 RESID 113 (Y): N 121.350 121.350 121.343 0.007 RESID 113 (Y): HA 5.596 5.596 4.790 0.806 RESID 113 (Y): CA 56.721 56.721 57.349 -0.628 RESID 113 (Y): H 9.582 9.582 9.177 0.405 RESID 114 (R): HA 5.263 5.263 4.964 0.299 RESID 114 (R): CA 53.811 53.811 53.913 -0.102 RESID 115 (V): N 128.860 128.860 126.389 2.471 RESID 115 (V): CA 62.112 62.112 61.089 1.023 RESID 115 (V): CB 33.829 33.829 32.559 1.270 RESID 115 (V): H 9.299 9.299 7.892 1.407 RESID 116 (R): N 128.100 128.100 126.627 1.473 RESID 116 (R): HA 4.945 4.945 5.155 -0.210 RESID 116 (R): CA 54.221 54.221 53.871 0.350 RESID 116 (R): CB 34.017 34.017 33.651 0.366 RESID 116 (R): H 8.728 8.728 9.163 -0.435 RESID 117 (V): N 120.340 120.340 120.807 -0.467 RESID 117 (V): HA 5.019 5.019 4.782 0.237 RESID 117 (V): CA 60.524 60.524 60.405 0.119 RESID 117 (V): CB 32.645 32.645 33.179 -0.534 RESID 117 (V): H 9.226 9.226 9.308 -0.082 RESID 118 (Y): N 122.880 122.880 118.982 3.898 RESID 118 (Y): HA 4.750 4.750 4.293 0.457 RESID 118 (Y): CA 56.857 56.857 60.232 -3.375 RESID 118 (Y): CB 41.091 41.091 38.445 2.646 RESID 118 (Y): H 8.668 8.668 7.733 0.935 RESID 119 (Q): N 121.740 121.740 118.721 3.019 RESID 119 (Q): HA 4.348 4.348 4.541 -0.193 RESID 119 (Q): CA 54.957 54.957 55.006 -0.049 RESID 119 (Q): CB 30.303 30.303 28.184 2.119 RESID 119 (Q): H 8.351 8.351 8.168 0.183 RESID 120 (I): N 123.720 123.720 120.532 3.188 RESID 120 (I): H 8.034 8.034 8.069 -0.035 N HA C CA CB H RESID 25 (N): 4.493 -0.299 ----- 1.065 -0.345 0.292 RESID 26 (I): 0.536 0.048 ----- -2.025 -1.277 0.057 RESID 27 (T): 1.636 -0.151 ----- 0.203 0.273 0.180 RESID 28 (A): 1.865 0.251 ----- -0.101 1.266 0.213 RESID 29 (R): 2.035 -0.248 ----- 0.895 -1.388 -0.266 RESID 30 (I): 1.901 -0.915 ----- 1.090 0.914 -0.389 RESID 31 (G): -0.148 ----- ----- -0.202 ----- 0.414 RESID 32 (E): -0.365 -0.035 ----- 2.893 -1.525 0.105 RESID 33 (P): ----- -0.593 ----- -0.662 0.419 ----- RESID 34 (L): -4.257 -0.238 ----- -0.469 0.467 -0.037 RESID 35 (V): 1.593 -0.164 ----- -0.647 0.156 -0.263 RESID 36 (L): -2.735 -0.391 ----- -1.155 ----- 0.049 RESID 37 (K): 0.283 -0.299 ----- 0.860 0.318 0.061 RESID 38 (C): 0.587 -0.157 ----- -1.728 16.808 0.124 RESID 39 (K): -1.050 -0.456 ----- 2.341 -1.179 -0.846 RESID 40 (G): 3.201 ----- ----- -0.065 ----- -0.292 RESID 41 (A): -3.026 -0.322 ----- -0.565 -0.650 -0.702 RESID 42 (P): ----- -0.037 ----- 0.998 0.094 ----- RESID 43 (K): -1.253 -0.150 ----- 1.363 2.501 -0.007 RESID 44 (K): -5.189 -0.048 ----- -0.643 ----- -0.362 RESID 46 (P): ----- ----- ----- ----- 2.949 ----- RESID 47 (Q): ----- -0.269 ----- 1.025 1.683 ----- RESID 48 (R): 4.479 -0.196 ----- -11.136 -1.272 0.509 RESID 49 (L): -6.424 0.551 ----- 0.042 0.172 -1.109 RESID 50 (E): -6.155 0.202 ----- 0.870 5.214 -0.081 RESID 51 (W): -3.121 1.097 ----- -3.281 2.401 1.078 RESID 52 (K): -4.146 0.686 ----- 0.424 -0.272 1.816 RESID 53 (L): 8.871 0.704 ----- 0.280 ----- 1.479 RESID 54 (N): 3.671 -0.096 ----- 1.114 ----- 0.242 RESID 55 (T): -4.244 0.506 ----- 8.210 ----- 0.103 RESID 56 (G): -0.781 ----- ----- 1.735 ----- -0.809 RESID 57 (R): -4.282 ----- ----- ----- ----- -0.198 RESID 58 (T): -3.265 0.345 ----- -1.843 2.604 -1.046 RESID 59 (E): ----- -0.218 ----- -1.114 ----- ----- RESID 60 (A): -1.281 -0.557 ----- 0.280 0.611 -0.639 RESID 61 (W): -2.518 -0.716 ----- -0.089 -0.679 0.035 RESID 62 (K): -1.611 0.905 ----- -0.882 -2.032 1.043 RESID 63 (V): -2.566 1.179 ----- -1.634 1.736 1.359 RESID 64 (L): ----- 0.150 ----- 0.573 -0.203 ----- RESID 65 (S): 4.215 0.305 ----- -0.119 -0.625 0.248 RESID 66 (P): ----- -0.227 ----- 0.466 ----- ----- RESID 67 (Q): 0.387 -0.134 ----- 0.986 -3.023 0.462 RESID 68 (G): 0.291 ----- ----- 1.522 ----- 0.322 RESID 69 (G): 3.257 ----- ----- 0.574 ----- -0.076 RESID 70 (G): 3.353 ----- ----- 0.183 ----- 0.534 RESID 71 (P): ----- -0.020 ----- -0.122 0.194 ----- RESID 72 (W): -2.518 0.006 ----- -0.331 -0.486 0.269 RESID 73 (D): 0.283 -0.155 ----- 0.638 -0.132 -0.184 RESID 74 (S): -2.892 -0.089 ----- -0.770 ----- -0.005 RESID 75 (V): -1.365 -0.128 ----- 1.001 ----- 0.484 RESID 76 (A): 1.451 ----- ----- 2.171 ----- 0.355 RESID 77 (R): 0.924 0.142 ----- -1.907 -13.308 0.387 RESID 78 (V): 0.130 -0.641 ----- 0.735 ----- 0.132 RESID 79 (L): -0.651 ----- ----- 1.921 ----- 0.350 RESID 80 (P): ----- 0.094 ----- -1.572 -0.003 ----- RESID 81 (N): -5.093 -0.087 ----- -0.332 -0.362 -0.800 RESID 82 (G): 0.559 ----- ----- 0.515 ----- 0.191 RESID 83 (S): -1.345 -0.502 ----- 2.142 ----- -0.156 RESID 84 (L): -2.946 -0.630 ----- -0.369 -2.057 -0.277 RESID 85 (F): -2.228 0.151 ----- -0.606 5.043 -0.417 RESID 86 (L): -0.045 ----- ----- 2.776 ----- -0.275 RESID 87 (P): ----- -0.454 ----- 0.045 0.283 ----- RESID 88 (A): -2.536 -0.875 ----- 0.154 -1.455 -0.264 RESID 89 (V): 0.059 -0.122 ----- 1.026 -0.389 -0.255 RESID 90 (G): 1.609 ----- ----- -0.533 ----- 0.691 RESID 91 (I): 3.936 -0.384 ----- 1.125 0.267 0.522 RESID 92 (Q): -3.113 ----- ----- -0.960 ----- 0.404 RESID 93 (D): -1.028 -0.229 ----- 1.538 1.574 -0.766 RESID 94 (E): -7.913 -0.155 ----- 1.404 1.944 -0.659 RESID 95 (G): 1.046 ----- ----- 0.070 ----- 0.456 RESID 96 (I): -0.323 0.402 ----- -0.332 2.588 0.104 RESID 97 (F): -3.270 0.952 ----- -2.077 3.507 0.528 RESID 98 (R): ----- 0.671 ----- -0.484 3.096 ----- RESID 99 (C): -3.168 0.318 ----- -5.712 ----- -0.208 RESID 100 (Q): 2.216 ----- ----- 0.113 -0.988 0.238 RESID 101 (A): 0.836 -0.721 ----- 0.229 1.324 0.064 RESID 102 (M): -0.354 -0.355 ----- 0.537 ----- -0.527 RESID 103 (N): -0.312 -0.039 ----- -0.552 -0.505 0.084 RESID 104 (R): ----- -0.081 ----- -0.006 -0.483 ----- RESID 105 (N): -0.465 0.071 ----- -0.323 -0.046 -0.231 RESID 106 (G): -0.874 ----- ----- 0.722 ----- 0.260 RESID 107 (K): -3.124 ----- ----- -0.919 ----- -0.120 RESID 108 (E): 2.702 -0.473 ----- 1.114 -0.343 0.292 RESID 109 (T): 7.113 0.014 ----- 1.506 0.312 0.616 RESID 110 (K): -2.048 ----- ----- -0.312 ----- 0.176 RESID 111 (S): ----- 0.086 ----- 8.259 ----- ----- RESID 112 (N): ----- -1.128 ----- 3.332 ----- ----- RESID 113 (Y): 0.007 0.806 ----- -0.628 ----- 0.405 RESID 114 (R): ----- 0.299 ----- -0.102 ----- ----- RESID 115 (V): 2.471 ----- ----- 1.023 1.270 1.407 RESID 116 (R): 1.473 -0.210 ----- 0.350 0.366 -0.435 RESID 117 (V): -0.467 0.237 ----- 0.119 -0.534 -0.082 RESID 118 (Y): 3.898 0.457 ----- -3.375 2.646 0.935 RESID 119 (Q): 3.019 -0.193 ----- -0.049 2.119 0.183 RESID 120 (I): 3.188 ----- ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 81 Average Difference: 0.278 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 93 Average Difference: 0.003 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.139 ppm Count: 93 Average Difference: -0.154 +/- 2.145 ppm DATA CS_STAT_INFO CB RMS: 3.218 ppm Count: 61 Average Difference: -0.520 +/- 3.202 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 81 Average Difference: -0.091 +/- 0.548 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 120.990 0.390 RESID 24 (Q): HA 4.494 4.494 4.521 -0.027 RESID 24 (Q): CA 54.966 54.966 54.147 0.819 RESID 24 (Q): CB 30.135 30.135 30.655 -0.520 RESID 24 (Q): H 8.313 8.313 8.268 0.045 RESID 25 (N): N 125.370 125.370 122.337 3.033 RESID 25 (N): HA 5.370 5.370 5.417 -0.047 RESID 25 (N): CA 53.735 53.735 53.014 0.721 RESID 25 (N): CB 39.355 39.355 39.370 -0.015 RESID 25 (N): H 8.962 8.962 8.758 0.204 RESID 26 (I): N 126.350 126.350 125.512 0.838 RESID 26 (I): HA 4.556 4.556 4.436 0.120 RESID 26 (I): CA 58.453 58.453 60.519 -2.066 RESID 26 (I): CB 39.937 39.937 41.194 -1.257 RESID 26 (I): H 9.208 9.208 9.057 0.151 RESID 27 (T): N 122.550 122.550 122.343 0.207 RESID 27 (T): HA 5.144 5.144 4.934 0.210 RESID 27 (T): CA 60.949 60.949 61.536 -0.587 RESID 27 (T): CB 69.931 69.931 69.175 0.756 RESID 27 (T): H 8.652 8.652 8.449 0.203 RESID 28 (A): N 129.260 129.260 128.042 1.218 RESID 28 (A): HA 4.670 4.670 4.677 -0.007 RESID 28 (A): CA 50.234 50.234 50.658 -0.424 RESID 28 (A): CB 23.241 23.241 22.076 1.165 RESID 28 (A): H 8.965 8.965 8.871 0.094 RESID 29 (R): N 120.870 120.870 119.700 1.170 RESID 29 (R): HA 4.349 4.349 4.947 -0.599 RESID 29 (R): CA 55.038 55.038 54.718 0.320 RESID 29 (R): CB 31.464 31.464 32.436 -0.972 RESID 29 (R): H 8.248 8.248 8.750 -0.502 RESID 30 (I): N 122.830 122.830 121.004 1.826 RESID 30 (I): HA 3.516 3.516 4.232 -0.716 RESID 30 (I): CA 62.839 62.839 61.894 0.945 RESID 30 (I): CB 38.299 38.299 37.148 1.151 RESID 30 (I): H 8.173 8.173 8.627 -0.454 RESID 31 (G): N 114.180 114.180 114.763 -0.583 RESID 31 (G): CA 44.793 44.793 44.986 -0.194 RESID 31 (G): H 9.525 9.525 9.216 0.309 RESID 32 (E): N 120.550 120.550 120.955 -0.405 RESID 32 (E): HA 4.779 4.779 4.785 -0.006 RESID 32 (E): CA 55.223 55.223 52.482 2.741 RESID 32 (E): CB 29.952 29.952 31.383 -1.431 RESID 32 (E): H 7.634 7.634 7.619 0.015 RESID 33 (P): HA 4.563 4.563 5.089 -0.526 RESID 33 (P): CA 61.941 61.941 62.614 -0.672 RESID 33 (P): CB 32.900 32.900 32.041 0.859 RESID 34 (L): N 121.680 121.680 127.017 -5.337 RESID 34 (L): HA 4.528 4.528 4.766 -0.238 RESID 34 (L): CA 54.176 54.176 53.876 0.300 RESID 34 (L): CB 47.317 47.317 45.696 1.621 RESID 34 (L): H 8.519 8.519 7.938 0.581 RESID 35 (V): N 124.430 124.430 125.289 -0.859 RESID 35 (V): HA 5.000 5.000 4.923 0.077 RESID 35 (V): CA 60.407 60.407 61.166 -0.759 RESID 35 (V): CB 33.515 33.515 32.716 0.799 RESID 35 (V): H 8.066 8.066 8.374 -0.308 RESID 36 (L): N 126.670 126.670 130.018 -3.348 RESID 36 (L): HA 4.390 4.390 4.779 -0.389 RESID 36 (L): CA 52.162 52.162 53.769 -1.607 RESID 36 (L): H 8.883 8.883 8.975 -0.092 RESID 37 (K): N 121.220 121.220 120.733 0.487 RESID 37 (K): HA 4.536 4.536 4.870 -0.334 RESID 37 (K): CA 56.666 56.666 55.727 0.939 RESID 37 (K): CB 33.609 33.609 33.879 -0.270 RESID 37 (K): H 8.399 8.399 8.321 0.078 RESID 38 (C): N 126.370 126.370 124.387 1.983 RESID 38 (C): HA 4.693 4.693 4.861 -0.168 RESID 38 (C): CA 56.433 56.433 58.193 -1.760 RESID 38 (C): CB 44.031 44.031 27.495 16.536 RESID 38 (C): H 8.878 8.878 9.115 -0.237 RESID 39 (K): N 126.170 126.170 124.921 1.249 RESID 39 (K): HA 3.894 3.894 4.520 -0.626 RESID 39 (K): CA 58.617 58.617 56.149 2.468 RESID 39 (K): CB 31.967 31.967 30.611 1.355 RESID 39 (K): H 7.686 7.686 8.804 -1.118 RESID 40 (G): N 108.770 108.770 110.016 -1.246 RESID 40 (G): CA 45.092 45.092 44.836 0.256 RESID 40 (G): H 8.228 8.228 8.205 0.023 RESID 41 (A): N 122.190 122.190 123.334 -1.144 RESID 41 (A): HA 4.342 4.342 4.853 -0.510 RESID 41 (A): CA 49.967 49.967 50.018 -0.051 RESID 41 (A): CB 17.899 17.899 19.099 -1.200 RESID 41 (A): H 7.403 7.403 7.836 -0.433 RESID 42 (P): HA 4.524 4.524 4.620 -0.096 RESID 42 (P): CA 62.939 62.939 61.948 0.991 RESID 42 (P): CB 32.739 32.739 32.743 -0.004 RESID 43 (K): N 118.900 118.900 119.736 -0.836 RESID 43 (K): HA 4.108 4.108 4.314 -0.206 RESID 43 (K): CA 57.869 57.869 56.306 1.562 RESID 43 (K): CB 33.223 33.223 30.844 2.379 RESID 43 (K): H 8.447 8.447 8.501 -0.054 RESID 44 (K): N 115.950 115.950 119.692 -3.742 RESID 44 (K): HA 4.621 4.621 4.659 -0.038 RESID 44 (K): CA 52.986 52.986 53.371 -0.385 RESID 44 (K): H 7.377 7.377 7.558 -0.181 RESID 46 (P): CB 34.657 34.657 31.660 2.997 RESID 47 (Q): HA 4.358 4.358 4.691 -0.333 RESID 47 (Q): CA 55.007 55.007 53.877 1.129 RESID 47 (Q): CB 32.700 32.700 30.563 2.137 RESID 48 (R): N 125.070 125.070 122.046 3.024 RESID 48 (R): HA 4.114 4.114 4.260 -0.146 RESID 48 (R): CA 45.590 45.590 56.680 -11.090 RESID 48 (R): CB 29.500 29.500 30.518 -1.018 RESID 48 (R): H 9.071 9.071 8.617 0.454 RESID 49 (L): N 121.150 121.150 128.139 -6.989 RESID 49 (L): HA 5.265 5.265 4.726 0.539 RESID 49 (L): CA 54.309 54.309 54.024 0.285 RESID 49 (L): CB 44.848 44.848 43.667 1.181 RESID 49 (L): H 7.798 7.798 8.909 -1.111 RESID 50 (E): N 120.200 120.200 124.394 -4.194 RESID 50 (E): HA 4.735 4.735 4.487 0.248 RESID 50 (E): CA 55.947 55.947 54.312 1.635 RESID 50 (E): CB 34.237 34.237 28.098 6.139 RESID 50 (E): H 8.380 8.380 8.323 0.057 RESID 51 (W): N 125.560 125.560 127.043 -1.483 RESID 51 (W): HA 5.502 5.502 4.376 1.126 RESID 51 (W): CA 56.720 56.720 59.970 -3.250 RESID 51 (W): CB 32.520 32.520 30.318 2.202 RESID 51 (W): H 9.161 9.161 7.857 1.304 RESID 52 (K): N 120.150 120.150 123.018 -2.868 RESID 52 (K): HA 5.572 5.572 4.826 0.746 RESID 52 (K): CA 54.956 54.956 54.768 0.188 RESID 52 (K): CB 36.900 36.900 36.994 -0.094 RESID 52 (K): H 9.775 9.775 7.612 2.163 RESID 53 (L): N 122.450 122.450 113.720 8.730 RESID 53 (L): HA 5.366 5.366 4.659 0.707 RESID 53 (L): CA 54.321 54.321 53.670 0.651 RESID 53 (L): H 9.238 9.238 7.706 1.532 RESID 54 (N): N 123.200 123.200 118.523 4.677 RESID 54 (N): HA 4.777 4.777 4.975 -0.198 RESID 54 (N): CA 53.941 53.941 53.240 0.701 RESID 54 (N): H 8.913 8.913 8.727 0.186 RESID 55 (T): N 112.570 112.570 115.659 -3.089 RESID 55 (T): HA 5.063 5.063 4.741 0.322 RESID 55 (T): CA 68.927 68.927 59.981 8.946 RESID 55 (T): H 8.074 8.074 7.959 0.115 RESID 56 (G): N 108.640 108.640 109.701 -1.061 RESID 56 (G): CA 47.301 47.301 45.919 1.382 RESID 56 (G): H 7.982 7.982 8.747 -0.765 RESID 57 (R): N 116.810 116.810 119.994 -3.184 RESID 57 (R): H 7.955 7.955 8.113 -0.158 RESID 58 (T): N 108.470 108.470 112.909 -4.439 RESID 58 (T): HA 4.495 4.495 4.228 0.267 RESID 58 (T): CA 61.154 61.154 63.110 -1.956 RESID 58 (T): CB 70.200 70.200 67.865 2.335 RESID 58 (T): H 7.284 7.284 7.979 -0.695 RESID 59 (E): HA 4.106 4.106 4.485 -0.379 RESID 59 (E): CA 57.300 57.300 57.622 -0.322 RESID 60 (A): N 120.840 120.840 124.844 -4.004 RESID 60 (A): HA 4.069 4.069 4.581 -0.512 RESID 60 (A): CA 51.691 51.691 52.076 -0.385 RESID 60 (A): CB 19.620 19.620 18.856 0.764 RESID 60 (A): H 7.887 7.887 8.125 -0.238 RESID 61 (W): N 118.780 118.780 124.866 -6.086 RESID 61 (W): HA 4.101 4.101 4.831 -0.730 RESID 61 (W): CA 58.270 58.270 55.886 2.384 RESID 61 (W): CB 29.459 29.459 31.865 -2.406 RESID 61 (W): H 7.621 7.621 7.735 -0.114 RESID 62 (K): N 124.070 124.070 127.045 -2.975 RESID 62 (K): HA 4.805 4.805 3.864 0.941 RESID 62 (K): CA 54.102 54.102 55.590 -1.488 RESID 62 (K): CB 33.024 33.024 34.651 -1.627 RESID 62 (K): H 9.201 9.201 8.118 1.083 RESID 63 (V): N 120.380 120.380 123.842 -3.462 RESID 63 (V): HA 5.031 5.031 3.891 1.140 RESID 63 (V): CA 60.337 60.337 61.731 -1.394 RESID 63 (V): CB 33.710 33.710 31.544 2.166 RESID 63 (V): H 9.268 9.268 8.022 1.246 RESID 64 (L): HA 4.650 4.650 4.396 0.254 RESID 64 (L): CA 53.976 53.976 54.046 -0.070 RESID 64 (L): CB 43.868 43.868 42.822 1.046 RESID 65 (S): N 117.960 117.960 115.448 2.512 RESID 65 (S): HA 5.092 5.092 4.827 0.265 RESID 65 (S): CA 55.790 55.790 55.131 0.659 RESID 65 (S): CB 64.408 64.408 65.064 -0.656 RESID 65 (S): H 8.654 8.654 8.209 0.445 RESID 66 (P): HA 4.349 4.349 4.465 -0.116 RESID 66 (P): CA 64.551 64.551 64.452 0.099 RESID 67 (Q): N 116.960 116.960 116.077 0.883 RESID 67 (Q): HA 4.334 4.334 4.484 -0.150 RESID 67 (Q): CA 56.604 56.604 55.350 1.254 RESID 67 (Q): CB 28.733 28.733 31.347 -2.614 RESID 67 (Q): H 8.212 8.212 7.776 0.436 RESID 68 (G): N 108.700 108.700 107.729 0.971 RESID 68 (G): CA 45.764 45.764 44.213 1.551 RESID 68 (G): H 8.069 8.069 7.535 0.534 RESID 69 (G): N 109.370 109.370 107.196 2.174 RESID 69 (G): CA 45.053 45.053 44.393 0.660 RESID 69 (G): H 8.354 8.354 8.549 -0.195 RESID 70 (G): N 109.700 109.700 106.244 3.456 RESID 70 (G): CA 45.078 45.078 44.808 0.270 RESID 70 (G): H 8.428 8.428 7.854 0.574 RESID 71 (P): HA 4.360 4.360 4.392 -0.032 RESID 71 (P): CA 64.324 64.324 64.412 -0.088 RESID 71 (P): CB 32.100 32.100 31.919 0.181 RESID 72 (W): N 118.420 118.420 121.036 -2.616 RESID 72 (W): HA 4.398 4.398 4.619 -0.221 RESID 72 (W): CA 59.360 59.360 57.597 1.763 RESID 72 (W): CB 28.669 28.669 29.536 -0.867 RESID 72 (W): H 8.204 8.204 7.976 0.228 RESID 73 (D): N 119.400 119.400 120.050 -0.650 RESID 73 (D): HA 4.425 4.425 4.447 -0.022 RESID 73 (D): CA 57.046 57.046 56.657 0.389 RESID 73 (D): CB 40.621 40.621 40.894 -0.273 RESID 73 (D): H 7.686 7.686 7.901 -0.215 RESID 74 (S): N 110.610 110.610 113.371 -2.761 RESID 74 (S): HA 4.250 4.250 4.375 -0.125 RESID 74 (S): CA 59.125 59.125 59.108 0.017 RESID 74 (S): H 7.563 7.563 7.799 -0.236 RESID 75 (V): N 119.230 119.230 120.196 -0.966 RESID 75 (V): HA 3.799 3.799 4.057 -0.258 RESID 75 (V): CA 63.657 63.657 62.560 1.097 RESID 75 (V): H 7.740 7.740 7.317 0.423 RESID 76 (A): N 120.240 120.240 119.973 0.267 RESID 76 (A): CA 51.869 51.869 50.147 1.722 RESID 76 (A): H 7.994 7.994 7.678 0.316 RESID 77 (R): N 119.730 119.730 123.019 -3.289 RESID 77 (R): HA 4.912 4.912 4.616 0.296 RESID 77 (R): CA 51.681 51.681 53.447 -1.766 RESID 77 (R): CB 20.705 20.705 32.315 -11.610 RESID 77 (R): H 8.796 8.796 8.289 0.507 RESID 78 (V): N 123.460 123.460 125.563 -2.103 RESID 78 (V): HA 4.351 4.351 4.741 -0.390 RESID 78 (V): CA 62.220 62.220 60.685 1.535 RESID 78 (V): H 8.583 8.583 8.480 0.103 RESID 79 (L): N 128.990 128.990 130.165 -1.175 RESID 79 (L): CA 53.812 53.812 51.845 1.967 RESID 79 (L): H 9.319 9.319 8.965 0.354 RESID 80 (P): HA 4.397 4.397 4.338 0.059 RESID 80 (P): CA 63.511 63.511 64.929 -1.418 RESID 80 (P): CB 31.700 31.700 31.573 0.127 RESID 81 (N): N 109.840 109.840 115.312 -5.472 RESID 81 (N): HA 4.573 4.573 4.667 -0.094 RESID 81 (N): CA 52.165 52.165 52.607 -0.442 RESID 81 (N): CB 37.200 37.200 37.862 -0.662 RESID 81 (N): H 7.297 7.297 8.095 -0.798 RESID 82 (G): N 108.850 108.850 108.381 0.469 RESID 82 (G): CA 45.755 45.755 45.197 0.558 RESID 82 (G): H 8.579 8.579 8.333 0.246 RESID 83 (S): N 115.150 115.150 115.313 -0.163 RESID 83 (S): HA 4.824 4.824 5.371 -0.547 RESID 83 (S): CA 60.327 60.327 57.506 2.821 RESID 83 (S): H 7.775 7.775 7.817 -0.042 RESID 84 (L): N 123.650 123.650 124.939 -1.289 RESID 84 (L): HA 4.279 4.279 5.136 -0.857 RESID 84 (L): CA 53.621 53.621 53.932 -0.311 RESID 84 (L): CB 42.079 42.079 45.394 -3.315 RESID 84 (L): H 8.781 8.781 8.999 -0.218 RESID 85 (F): N 126.120 126.120 128.660 -2.540 RESID 85 (F): HA 5.368 5.368 5.150 0.218 RESID 85 (F): CA 54.193 54.193 54.855 -0.662 RESID 85 (F): CB 46.443 46.443 41.304 5.139 RESID 85 (F): H 8.991 8.991 9.327 -0.336 RESID 86 (L): N 129.500 129.500 129.471 0.029 RESID 86 (L): CA 54.164 54.164 51.252 2.912 RESID 86 (L): H 8.682 8.682 8.745 -0.063 RESID 87 (P): HA 3.409 3.409 3.806 -0.397 RESID 87 (P): CA 64.101 64.101 64.259 -0.158 RESID 87 (P): CB 32.044 32.044 31.765 0.279 RESID 88 (A): N 115.010 115.010 117.572 -2.562 RESID 88 (A): HA 3.608 3.608 4.365 -0.757 RESID 88 (A): CA 51.627 51.627 51.431 0.196 RESID 88 (A): CB 18.900 18.900 20.252 -1.352 RESID 88 (A): H 7.151 7.151 7.510 -0.359 RESID 89 (V): N 124.890 124.890 125.336 -0.446 RESID 89 (V): HA 3.793 3.793 4.037 -0.244 RESID 89 (V): CA 64.159 64.159 63.413 0.746 RESID 89 (V): CB 31.904 31.904 31.966 -0.062 RESID 89 (V): H 8.066 8.066 8.133 -0.067 RESID 90 (G): N 116.780 116.780 116.063 0.717 RESID 90 (G): CA 43.493 43.493 44.322 -0.829 RESID 90 (G): H 9.715 9.715 9.398 0.317 RESID 91 (I): N 118.490 118.490 115.484 3.006 RESID 91 (I): HA 3.802 3.802 4.248 -0.446 RESID 91 (I): CA 63.781 63.781 62.380 1.401 RESID 91 (I): CB 38.400 38.400 38.284 0.116 RESID 91 (I): H 8.596 8.596 8.209 0.387 RESID 92 (Q): N 116.720 116.720 119.112 -2.392 RESID 92 (Q): CA 57.231 57.231 58.283 -1.052 RESID 92 (Q): H 8.682 8.682 8.352 0.330 RESID 93 (D): N 115.890 115.890 117.610 -1.720 RESID 93 (D): HA 4.631 4.631 4.921 -0.290 RESID 93 (D): CA 55.709 55.709 54.780 0.929 RESID 93 (D): CB 41.900 41.900 40.504 1.397 RESID 93 (D): H 7.644 7.644 8.502 -0.858 RESID 94 (E): N 112.880 112.880 121.461 -8.581 RESID 94 (E): HA 4.091 4.091 4.218 -0.127 RESID 94 (E): CA 57.726 57.726 56.739 0.987 RESID 94 (E): CB 30.544 30.544 28.252 2.292 RESID 94 (E): H 6.666 6.666 7.391 -0.725 RESID 95 (G): N 109.750 109.750 108.790 0.960 RESID 95 (G): CA 45.059 45.059 45.027 0.032 RESID 95 (G): H 8.024 8.024 7.713 0.311 RESID 96 (I): N 119.990 119.990 119.877 0.113 RESID 96 (I): HA 5.361 5.361 4.795 0.566 RESID 96 (I): CA 59.635 59.635 60.142 -0.507 RESID 96 (I): CB 40.300 40.300 38.151 2.149 RESID 96 (I): H 7.658 7.658 7.558 0.100 RESID 97 (F): N 124.050 124.050 127.368 -3.318 RESID 97 (F): HA 5.312 5.312 4.604 0.708 RESID 97 (F): CA 56.466 56.466 57.194 -0.728 RESID 97 (F): CB 43.544 43.544 40.635 2.909 RESID 97 (F): H 9.194 9.194 8.861 0.333 RESID 98 (R): HA 5.742 5.742 4.966 0.776 RESID 98 (R): CA 54.501 54.501 55.451 -0.950 RESID 98 (R): CB 35.283 35.283 32.629 2.654 RESID 99 (C): N 121.320 121.320 125.412 -4.092 RESID 99 (C): HA 4.905 4.905 4.656 0.249 RESID 99 (C): CA 54.199 54.199 59.339 -5.140 RESID 99 (C): H 8.625 8.625 9.002 -0.377 RESID 100 (Q): N 127.220 127.220 125.753 1.467 RESID 100 (Q): CA 54.842 54.842 54.674 0.168 RESID 100 (Q): CB 31.600 31.600 31.852 -0.252 RESID 100 (Q): H 8.390 8.390 7.962 0.428 RESID 101 (A): N 126.770 126.770 128.658 -1.888 RESID 101 (A): HA 4.275 4.275 4.683 -0.408 RESID 101 (A): CA 50.552 50.552 50.724 -0.172 RESID 101 (A): CB 22.877 22.877 22.448 0.429 RESID 101 (A): H 8.623 8.623 8.290 0.333 RESID 102 (M): N 119.560 119.560 122.011 -2.451 RESID 102 (M): HA 4.959 4.959 5.338 -0.379 RESID 102 (M): CA 54.225 54.225 53.396 0.829 RESID 102 (M): H 8.085 8.085 8.403 -0.318 RESID 103 (N): N 122.280 122.280 123.667 -1.387 RESID 103 (N): HA 4.856 4.856 4.863 -0.007 RESID 103 (N): CA 51.585 51.585 52.061 -0.476 RESID 103 (N): CB 39.479 39.479 41.133 -1.654 RESID 103 (N): H 8.370 8.370 8.408 -0.038 RESID 104 (R): HA 4.110 4.110 4.224 -0.114 RESID 104 (R): CA 58.633 58.633 58.462 0.172 RESID 104 (R): CB 29.675 29.675 29.943 -0.268 RESID 105 (N): N 115.430 115.430 115.839 -0.409 RESID 105 (N): HA 4.787 4.787 4.813 -0.026 RESID 105 (N): CA 52.846 52.846 52.666 0.180 RESID 105 (N): CB 38.800 38.800 38.189 0.611 RESID 105 (N): H 7.922 7.922 7.806 0.116 RESID 106 (G): N 107.550 107.550 108.645 -1.095 RESID 106 (G): CA 45.920 45.920 45.429 0.491 RESID 106 (G): H 8.036 8.036 7.842 0.194 RESID 107 (K): N 119.970 119.970 122.232 -2.262 RESID 107 (K): CA 55.010 55.010 55.857 -0.847 RESID 107 (K): H 7.716 7.716 7.693 0.023 RESID 108 (E): N 125.660 125.660 123.749 1.911 RESID 108 (E): HA 4.990 4.990 5.750 -0.760 RESID 108 (E): CA 55.524 55.524 54.007 1.517 RESID 108 (E): CB 32.080 32.080 33.818 -1.738 RESID 108 (E): H 8.706 8.706 8.515 0.191 RESID 109 (T): N 121.300 121.300 112.364 8.936 RESID 109 (T): HA 4.485 4.485 4.537 -0.052 RESID 109 (T): CA 62.448 62.448 61.082 1.366 RESID 109 (T): CB 70.670 70.670 70.475 0.195 RESID 109 (T): H 9.059 9.059 8.499 0.560 RESID 110 (K): N 127.017 127.017 127.869 -0.852 RESID 110 (K): CA 55.463 55.463 55.923 -0.460 RESID 110 (K): H 8.776 8.776 8.617 0.159 RESID 111 (S): HA 4.628 4.628 4.593 0.035 RESID 111 (S): CA 65.621 65.621 57.055 8.566 RESID 112 (N): HA 4.532 4.532 5.476 -0.944 RESID 112 (N): CA 56.368 56.368 53.152 3.216 RESID 113 (Y): N 121.350 121.350 123.081 -1.731 RESID 113 (Y): HA 5.596 5.596 4.960 0.636 RESID 113 (Y): CA 56.721 56.721 57.098 -0.377 RESID 113 (Y): H 9.582 9.582 8.950 0.632 RESID 114 (R): HA 5.263 5.263 4.873 0.390 RESID 114 (R): CA 53.811 53.811 53.989 -0.178 RESID 115 (V): N 128.860 128.860 126.570 2.290 RESID 115 (V): CA 62.112 62.112 61.546 0.566 RESID 115 (V): CB 33.829 33.829 31.990 1.839 RESID 115 (V): H 9.299 9.299 7.770 1.529 RESID 116 (R): N 128.100 128.100 127.188 0.912 RESID 116 (R): HA 4.945 4.945 5.182 -0.237 RESID 116 (R): CA 54.221 54.221 53.773 0.448 RESID 116 (R): CB 34.017 34.017 33.486 0.531 RESID 116 (R): H 8.728 8.728 9.077 -0.349 RESID 117 (V): N 120.340 120.340 121.636 -1.296 RESID 117 (V): HA 5.019 5.019 5.060 -0.041 RESID 117 (V): CA 60.524 60.524 59.854 0.670 RESID 117 (V): CB 32.645 32.645 33.023 -0.378 RESID 117 (V): H 9.226 9.226 9.027 0.199 RESID 118 (Y): N 122.880 122.880 120.033 2.847 RESID 118 (Y): HA 4.750 4.750 4.365 0.385 RESID 118 (Y): CA 56.857 56.857 60.946 -4.089 RESID 118 (Y): CB 41.091 41.091 38.896 2.195 RESID 118 (Y): H 8.668 8.668 7.918 0.750 RESID 119 (Q): N 121.740 121.740 118.338 3.402 RESID 119 (Q): HA 4.348 4.348 4.583 -0.235 RESID 119 (Q): CA 54.957 54.957 54.772 0.185 RESID 119 (Q): CB 30.303 30.303 28.241 2.062 RESID 119 (Q): H 8.351 8.351 8.207 0.144 RESID 120 (I): N 123.720 123.720 119.583 4.137 RESID 120 (I): H 8.034 8.034 8.025 0.009 N HA C CA CB H RESID 25 (N): 3.033 -0.047 ----- 0.721 -0.015 0.204 RESID 26 (I): 0.838 0.120 ----- -2.066 -1.257 0.151 RESID 27 (T): 0.207 0.210 ----- -0.587 0.756 0.203 RESID 28 (A): 1.218 -0.007 ----- -0.424 1.165 0.094 RESID 29 (R): 1.170 -0.599 ----- 0.320 -0.972 -0.502 RESID 30 (I): 1.826 -0.716 ----- 0.945 1.151 -0.454 RESID 31 (G): -0.583 ----- ----- -0.194 ----- 0.309 RESID 32 (E): -0.405 -0.006 ----- 2.741 -1.431 0.015 RESID 33 (P): ----- -0.526 ----- -0.672 0.859 ----- RESID 34 (L): -5.337 -0.238 ----- 0.300 1.621 0.581 RESID 35 (V): -0.859 0.077 ----- -0.759 0.799 -0.308 RESID 36 (L): -3.348 -0.389 ----- -1.607 ----- -0.092 RESID 37 (K): 0.487 -0.334 ----- 0.939 -0.270 0.078 RESID 38 (C): 1.983 -0.168 ----- -1.760 16.536 -0.237 RESID 39 (K): 1.249 -0.626 ----- 2.468 1.355 -1.118 RESID 40 (G): -1.246 ----- ----- 0.256 ----- 0.023 RESID 41 (A): -1.144 -0.510 ----- -0.051 -1.200 -0.433 RESID 42 (P): ----- -0.096 ----- 0.991 -0.004 ----- RESID 43 (K): -0.836 -0.206 ----- 1.562 2.379 -0.054 RESID 44 (K): -3.742 -0.038 ----- -0.385 ----- -0.181 RESID 46 (P): ----- ----- ----- ----- 2.997 ----- RESID 47 (Q): ----- -0.333 ----- 1.129 2.137 ----- RESID 48 (R): 3.024 -0.146 ----- -11.090 -1.018 0.454 RESID 49 (L): -6.989 0.539 ----- 0.285 1.181 -1.111 RESID 50 (E): -4.194 0.248 ----- 1.635 6.139 0.057 RESID 51 (W): -1.483 1.126 ----- -3.250 2.202 1.304 RESID 52 (K): -2.868 0.746 ----- 0.188 -0.094 2.163 RESID 53 (L): 8.730 0.707 ----- 0.651 ----- 1.532 RESID 54 (N): 4.677 -0.198 ----- 0.701 ----- 0.186 RESID 55 (T): -3.089 0.322 ----- 8.946 ----- 0.115 RESID 56 (G): -1.061 ----- ----- 1.382 ----- -0.765 RESID 57 (R): -3.184 ----- ----- ----- ----- -0.158 RESID 58 (T): -4.439 0.267 ----- -1.956 2.335 -0.695 RESID 59 (E): ----- -0.379 ----- -0.322 ----- ----- RESID 60 (A): -4.004 -0.512 ----- -0.385 0.764 -0.238 RESID 61 (W): -6.086 -0.730 ----- 2.384 -2.406 -0.114 RESID 62 (K): -2.975 0.941 ----- -1.488 -1.627 1.083 RESID 63 (V): -3.462 1.140 ----- -1.394 2.166 1.246 RESID 64 (L): ----- 0.254 ----- -0.070 1.046 ----- RESID 65 (S): 2.512 0.265 ----- 0.659 -0.656 0.445 RESID 66 (P): ----- -0.116 ----- 0.099 ----- ----- RESID 67 (Q): 0.883 -0.150 ----- 1.254 -2.614 0.436 RESID 68 (G): 0.971 ----- ----- 1.551 ----- 0.534 RESID 69 (G): 2.174 ----- ----- 0.660 ----- -0.195 RESID 70 (G): 3.456 ----- ----- 0.270 ----- 0.574 RESID 71 (P): ----- -0.032 ----- -0.088 0.181 ----- RESID 72 (W): -2.616 -0.221 ----- 1.763 -0.867 0.228 RESID 73 (D): -0.650 -0.022 ----- 0.389 -0.273 -0.215 RESID 74 (S): -2.761 -0.125 ----- 0.017 ----- -0.236 RESID 75 (V): -0.966 -0.258 ----- 1.097 ----- 0.423 RESID 76 (A): 0.267 ----- ----- 1.722 ----- 0.316 RESID 77 (R): -3.289 0.296 ----- -1.766 -11.610 0.507 RESID 78 (V): -2.103 -0.390 ----- 1.535 ----- 0.103 RESID 79 (L): -1.175 ----- ----- 1.967 ----- 0.354 RESID 80 (P): ----- 0.059 ----- -1.418 0.127 ----- RESID 81 (N): -5.472 -0.094 ----- -0.442 -0.662 -0.798 RESID 82 (G): 0.469 ----- ----- 0.558 ----- 0.246 RESID 83 (S): -0.163 -0.547 ----- 2.821 ----- -0.042 RESID 84 (L): -1.289 -0.857 ----- -0.311 -3.315 -0.218 RESID 85 (F): -2.540 0.218 ----- -0.662 5.139 -0.336 RESID 86 (L): 0.029 ----- ----- 2.912 ----- -0.063 RESID 87 (P): ----- -0.397 ----- -0.158 0.279 ----- RESID 88 (A): -2.562 -0.757 ----- 0.196 -1.352 -0.359 RESID 89 (V): -0.446 -0.244 ----- 0.746 -0.062 -0.067 RESID 90 (G): 0.717 ----- ----- -0.829 ----- 0.317 RESID 91 (I): 3.006 -0.446 ----- 1.401 0.116 0.387 RESID 92 (Q): -2.392 ----- ----- -1.052 ----- 0.330 RESID 93 (D): -1.720 -0.290 ----- 0.929 1.397 -0.858 RESID 94 (E): -8.581 -0.127 ----- 0.987 2.292 -0.725 RESID 95 (G): 0.960 ----- ----- 0.032 ----- 0.311 RESID 96 (I): 0.113 0.566 ----- -0.507 2.149 0.100 RESID 97 (F): -3.318 0.708 ----- -0.728 2.909 0.333 RESID 98 (R): ----- 0.776 ----- -0.950 2.654 ----- RESID 99 (C): -4.092 0.249 ----- -5.140 ----- -0.377 RESID 100 (Q): 1.467 ----- ----- 0.168 -0.252 0.428 RESID 101 (A): -1.888 -0.408 ----- -0.172 0.429 0.333 RESID 102 (M): -2.451 -0.379 ----- 0.829 ----- -0.318 RESID 103 (N): -1.387 -0.007 ----- -0.476 -1.654 -0.038 RESID 104 (R): ----- -0.114 ----- 0.172 -0.268 ----- RESID 105 (N): -0.409 -0.026 ----- 0.180 0.611 0.116 RESID 106 (G): -1.095 ----- ----- 0.491 ----- 0.194 RESID 107 (K): -2.262 ----- ----- -0.847 ----- 0.023 RESID 108 (E): 1.911 -0.760 ----- 1.517 -1.738 0.191 RESID 109 (T): 8.936 -0.052 ----- 1.366 0.195 0.560 RESID 110 (K): -0.852 ----- ----- -0.460 ----- 0.159 RESID 111 (S): ----- 0.035 ----- 8.566 ----- ----- RESID 112 (N): ----- -0.944 ----- 3.216 ----- ----- RESID 113 (Y): -1.731 0.636 ----- -0.377 ----- 0.632 RESID 114 (R): ----- 0.390 ----- -0.178 ----- ----- RESID 115 (V): 2.290 ----- ----- 0.566 1.839 1.529 RESID 116 (R): 0.912 -0.237 ----- 0.448 0.531 -0.349 RESID 117 (V): -1.296 -0.041 ----- 0.670 -0.378 0.199 RESID 118 (Y): 2.847 0.385 ----- -4.089 2.195 0.750 RESID 119 (Q): 3.402 -0.235 ----- 0.185 2.062 0.144 RESID 120 (I): 4.137 ----- ----- ----- ----- 0.009 DATA CS_STAT_INFO N RMS: 3.051 ppm Count: 81 Average Difference: 0.624 +/- 3.005 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 93 Average Difference: 0.017 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.199 ppm Count: 93 Average Difference: -0.239 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 3.143 ppm Count: 61 Average Difference: -0.593 +/- 3.113 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 81 Average Difference: -0.116 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 121.875 -0.495 RESID 24 (Q): HA 4.494 4.494 4.435 0.059 RESID 24 (Q): CA 54.966 54.966 54.318 0.648 RESID 24 (Q): CB 30.135 30.135 29.960 0.175 RESID 24 (Q): H 8.313 8.313 8.226 0.087 RESID 25 (N): N 125.370 125.370 121.262 4.108 RESID 25 (N): HA 5.370 5.370 5.732 -0.362 RESID 25 (N): CA 53.735 53.735 52.444 1.291 RESID 25 (N): CB 39.355 39.355 40.028 -0.673 RESID 25 (N): H 8.962 8.962 8.656 0.306 RESID 26 (I): N 126.350 126.350 124.271 2.079 RESID 26 (I): HA 4.556 4.556 4.447 0.109 RESID 26 (I): CA 58.453 58.453 60.461 -2.008 RESID 26 (I): CB 39.937 39.937 41.356 -1.419 RESID 26 (I): H 9.208 9.208 9.073 0.135 RESID 27 (T): N 122.550 122.550 123.081 -0.531 RESID 27 (T): HA 5.144 5.144 4.786 0.358 RESID 27 (T): CA 60.949 60.949 62.214 -1.264 RESID 27 (T): CB 69.931 69.931 68.730 1.201 RESID 27 (T): H 8.652 8.652 8.528 0.124 RESID 28 (A): N 129.260 129.260 130.233 -0.973 RESID 28 (A): HA 4.670 4.670 4.821 -0.151 RESID 28 (A): CA 50.234 50.234 50.357 -0.123 RESID 28 (A): CB 23.241 23.241 22.153 1.088 RESID 28 (A): H 8.965 8.965 9.021 -0.056 RESID 29 (R): N 120.870 120.870 119.174 1.696 RESID 29 (R): HA 4.349 4.349 4.929 -0.580 RESID 29 (R): CA 55.038 55.038 54.555 0.483 RESID 29 (R): CB 31.464 31.464 33.100 -1.636 RESID 29 (R): H 8.248 8.248 8.716 -0.468 RESID 30 (I): N 122.830 122.830 121.919 0.911 RESID 30 (I): HA 3.516 3.516 4.465 -0.949 RESID 30 (I): CA 62.839 62.839 61.837 1.002 RESID 30 (I): CB 38.299 38.299 37.636 0.663 RESID 30 (I): H 8.173 8.173 8.705 -0.532 RESID 31 (G): N 114.180 114.180 114.287 -0.107 RESID 31 (G): CA 44.793 44.793 44.973 -0.180 RESID 31 (G): H 9.525 9.525 9.115 0.410 RESID 32 (E): N 120.550 120.550 122.426 -1.876 RESID 32 (E): HA 4.779 4.779 4.769 0.010 RESID 32 (E): CA 55.223 55.223 52.869 2.354 RESID 32 (E): CB 29.952 29.952 30.999 -1.047 RESID 32 (E): H 7.634 7.634 7.675 -0.041 RESID 33 (P): HA 4.563 4.563 5.102 -0.539 RESID 33 (P): CA 61.941 61.941 62.634 -0.693 RESID 33 (P): CB 32.900 32.900 32.477 0.423 RESID 34 (L): N 121.680 121.680 125.061 -3.381 RESID 34 (L): HA 4.528 4.528 4.851 -0.323 RESID 34 (L): CA 54.176 54.176 54.636 -0.460 RESID 34 (L): CB 47.317 47.317 46.673 0.644 RESID 34 (L): H 8.519 8.519 8.597 -0.078 RESID 35 (V): N 124.430 124.430 125.378 -0.948 RESID 35 (V): HA 5.000 5.000 5.028 -0.028 RESID 35 (V): CA 60.407 60.407 61.256 -0.849 RESID 35 (V): CB 33.515 33.515 32.748 0.766 RESID 35 (V): H 8.066 8.066 8.357 -0.291 RESID 36 (L): N 126.670 126.670 130.045 -3.375 RESID 36 (L): HA 4.390 4.390 4.643 -0.253 RESID 36 (L): CA 52.162 52.162 53.761 -1.599 RESID 36 (L): H 8.883 8.883 8.951 -0.068 RESID 37 (K): N 121.220 121.220 122.626 -1.406 RESID 37 (K): HA 4.536 4.536 4.874 -0.338 RESID 37 (K): CA 56.666 56.666 55.839 0.827 RESID 37 (K): CB 33.609 33.609 33.203 0.407 RESID 37 (K): H 8.399 8.399 8.379 0.020 RESID 38 (C): N 126.370 126.370 125.488 0.882 RESID 38 (C): HA 4.693 4.693 4.788 -0.095 RESID 38 (C): CA 56.433 56.433 58.401 -1.968 RESID 38 (C): CB 44.031 44.031 28.425 15.606 RESID 38 (C): H 8.878 8.878 8.684 0.194 RESID 39 (K): N 126.170 126.170 128.561 -2.391 RESID 39 (K): HA 3.894 3.894 4.449 -0.555 RESID 39 (K): CA 58.617 58.617 56.180 2.437 RESID 39 (K): CB 31.967 31.967 33.463 -1.496 RESID 39 (K): H 7.686 7.686 8.508 -0.822 RESID 40 (G): N 108.770 108.770 105.895 2.875 RESID 40 (G): CA 45.092 45.092 45.201 -0.109 RESID 40 (G): H 8.228 8.228 8.556 -0.328 RESID 41 (A): N 122.190 122.190 125.207 -3.017 RESID 41 (A): HA 4.342 4.342 4.652 -0.310 RESID 41 (A): CA 49.967 49.967 50.571 -0.604 RESID 41 (A): CB 17.899 17.899 18.583 -0.684 RESID 41 (A): H 7.403 7.403 8.133 -0.730 RESID 42 (P): HA 4.524 4.524 4.559 -0.035 RESID 42 (P): CA 62.939 62.939 61.978 0.960 RESID 42 (P): CB 32.739 32.739 32.657 0.082 RESID 43 (K): N 118.900 118.900 119.813 -0.913 RESID 43 (K): HA 4.108 4.108 4.278 -0.170 RESID 43 (K): CA 57.869 57.869 56.443 1.426 RESID 43 (K): CB 33.223 33.223 30.767 2.456 RESID 43 (K): H 8.447 8.447 8.474 -0.027 RESID 44 (K): N 115.950 115.950 120.068 -4.118 RESID 44 (K): HA 4.621 4.621 4.660 -0.039 RESID 44 (K): CA 52.986 52.986 53.377 -0.391 RESID 44 (K): H 7.377 7.377 7.669 -0.292 RESID 46 (P): CB 34.657 34.657 32.069 2.588 RESID 47 (Q): HA 4.358 4.358 4.550 -0.192 RESID 47 (Q): CA 55.007 55.007 54.342 0.665 RESID 47 (Q): CB 32.700 32.700 30.682 2.018 RESID 48 (R): N 125.070 125.070 119.965 5.105 RESID 48 (R): HA 4.114 4.114 4.255 -0.141 RESID 48 (R): CA 45.590 45.590 56.388 -10.798 RESID 48 (R): CB 29.500 29.500 30.938 -1.438 RESID 48 (R): H 9.071 9.071 8.601 0.470 RESID 49 (L): N 121.150 121.150 125.554 -4.404 RESID 49 (L): HA 5.265 5.265 4.789 0.476 RESID 49 (L): CA 54.309 54.309 54.029 0.280 RESID 49 (L): CB 44.848 44.848 44.239 0.609 RESID 49 (L): H 7.798 7.798 8.254 -0.456 RESID 50 (E): N 120.200 120.200 123.088 -2.888 RESID 50 (E): HA 4.735 4.735 4.585 0.150 RESID 50 (E): CA 55.947 55.947 54.107 1.840 RESID 50 (E): CB 34.237 34.237 28.801 5.436 RESID 50 (E): H 8.380 8.380 8.400 -0.020 RESID 51 (W): N 125.560 125.560 126.610 -1.050 RESID 51 (W): HA 5.502 5.502 4.449 1.053 RESID 51 (W): CA 56.720 56.720 60.286 -3.567 RESID 51 (W): CB 32.520 32.520 30.387 2.133 RESID 51 (W): H 9.161 9.161 8.360 0.801 RESID 52 (K): N 120.150 120.150 124.931 -4.781 RESID 52 (K): HA 5.572 5.572 4.663 0.909 RESID 52 (K): CA 54.956 54.956 55.510 -0.554 RESID 52 (K): CB 36.900 36.900 33.129 3.771 RESID 52 (K): H 9.775 9.775 8.127 1.648 RESID 53 (L): N 122.450 122.450 120.549 1.901 RESID 53 (L): HA 5.366 5.366 4.468 0.898 RESID 53 (L): CA 54.321 54.321 54.556 -0.235 RESID 53 (L): H 9.238 9.238 7.820 1.418 RESID 54 (N): N 123.200 123.200 118.589 4.611 RESID 54 (N): HA 4.777 4.777 4.930 -0.153 RESID 54 (N): CA 53.941 53.941 52.968 0.973 RESID 54 (N): H 8.913 8.913 8.799 0.114 RESID 55 (T): N 112.570 112.570 116.575 -4.005 RESID 55 (T): HA 5.063 5.063 4.642 0.421 RESID 55 (T): CA 68.927 68.927 60.209 8.718 RESID 55 (T): H 8.074 8.074 7.968 0.106 RESID 56 (G): N 108.640 108.640 110.069 -1.429 RESID 56 (G): CA 47.301 47.301 46.311 0.990 RESID 56 (G): H 7.982 7.982 8.654 -0.672 RESID 57 (R): N 116.810 116.810 120.291 -3.481 RESID 57 (R): H 7.955 7.955 8.467 -0.512 RESID 58 (T): N 108.470 108.470 114.032 -5.562 RESID 58 (T): HA 4.495 4.495 4.235 0.260 RESID 58 (T): CA 61.154 61.154 63.296 -2.142 RESID 58 (T): CB 70.200 70.200 68.369 1.831 RESID 58 (T): H 7.284 7.284 8.053 -0.769 RESID 59 (E): HA 4.106 4.106 4.549 -0.443 RESID 59 (E): CA 57.300 57.300 57.343 -0.043 RESID 60 (A): N 120.840 120.840 123.904 -3.064 RESID 60 (A): HA 4.069 4.069 4.533 -0.464 RESID 60 (A): CA 51.691 51.691 51.596 0.095 RESID 60 (A): CB 19.620 19.620 17.582 2.038 RESID 60 (A): H 7.887 7.887 8.340 -0.453 RESID 61 (W): N 118.780 118.780 122.484 -3.704 RESID 61 (W): HA 4.101 4.101 4.590 -0.489 RESID 61 (W): CA 58.270 58.270 56.840 1.429 RESID 61 (W): CB 29.459 29.459 31.335 -1.876 RESID 61 (W): H 7.621 7.621 7.892 -0.271 RESID 62 (K): N 124.070 124.070 123.871 0.199 RESID 62 (K): HA 4.805 4.805 3.732 1.073 RESID 62 (K): CA 54.102 54.102 55.014 -0.912 RESID 62 (K): CB 33.024 33.024 35.196 -2.171 RESID 62 (K): H 9.201 9.201 7.795 1.406 RESID 63 (V): N 120.380 120.380 123.630 -3.250 RESID 63 (V): HA 5.031 5.031 3.885 1.146 RESID 63 (V): CA 60.337 60.337 61.580 -1.243 RESID 63 (V): CB 33.710 33.710 31.461 2.249 RESID 63 (V): H 9.268 9.268 7.977 1.291 RESID 64 (L): HA 4.650 4.650 4.489 0.161 RESID 64 (L): CA 53.976 53.976 54.197 -0.221 RESID 64 (L): CB 43.868 43.868 42.742 1.126 RESID 65 (S): N 117.960 117.960 116.000 1.960 RESID 65 (S): HA 5.092 5.092 4.822 0.270 RESID 65 (S): CA 55.790 55.790 54.972 0.818 RESID 65 (S): CB 64.408 64.408 64.958 -0.550 RESID 65 (S): H 8.654 8.654 8.631 0.023 RESID 66 (P): HA 4.349 4.349 4.627 -0.278 RESID 66 (P): CA 64.551 64.551 63.800 0.751 RESID 67 (Q): N 116.960 116.960 117.363 -0.403 RESID 67 (Q): HA 4.334 4.334 4.466 -0.132 RESID 67 (Q): CA 56.604 56.604 55.846 0.758 RESID 67 (Q): CB 28.733 28.733 31.540 -2.807 RESID 67 (Q): H 8.212 8.212 7.890 0.322 RESID 68 (G): N 108.700 108.700 107.815 0.885 RESID 68 (G): CA 45.764 45.764 44.470 1.294 RESID 68 (G): H 8.069 8.069 7.978 0.091 RESID 69 (G): N 109.370 109.370 105.222 4.148 RESID 69 (G): CA 45.053 45.053 44.281 0.772 RESID 69 (G): H 8.354 8.354 8.395 -0.041 RESID 70 (G): N 109.700 109.700 105.634 4.066 RESID 70 (G): CA 45.078 45.078 44.901 0.177 RESID 70 (G): H 8.428 8.428 7.898 0.530 RESID 71 (P): HA 4.360 4.360 4.338 0.022 RESID 71 (P): CA 64.324 64.324 64.431 -0.107 RESID 71 (P): CB 32.100 32.100 32.242 -0.142 RESID 72 (W): N 118.420 118.420 121.513 -3.093 RESID 72 (W): HA 4.398 4.398 4.501 -0.103 RESID 72 (W): CA 59.360 59.360 58.706 0.654 RESID 72 (W): CB 28.669 28.669 29.303 -0.634 RESID 72 (W): H 8.204 8.204 8.105 0.099 RESID 73 (D): N 119.400 119.400 119.043 0.357 RESID 73 (D): HA 4.425 4.425 4.516 -0.091 RESID 73 (D): CA 57.046 57.046 56.339 0.707 RESID 73 (D): CB 40.621 40.621 40.749 -0.128 RESID 73 (D): H 7.686 7.686 7.764 -0.078 RESID 74 (S): N 110.610 110.610 113.382 -2.772 RESID 74 (S): HA 4.250 4.250 4.350 -0.100 RESID 74 (S): CA 59.125 59.125 59.791 -0.666 RESID 74 (S): H 7.563 7.563 7.594 -0.031 RESID 75 (V): N 119.230 119.230 119.469 -0.239 RESID 75 (V): HA 3.799 3.799 3.957 -0.158 RESID 75 (V): CA 63.657 63.657 62.792 0.865 RESID 75 (V): H 7.740 7.740 7.265 0.475 RESID 76 (A): N 120.240 120.240 119.882 0.358 RESID 76 (A): CA 51.869 51.869 50.063 1.806 RESID 76 (A): H 7.994 7.994 7.627 0.367 RESID 77 (R): N 119.730 119.730 122.689 -2.959 RESID 77 (R): HA 4.912 4.912 4.666 0.246 RESID 77 (R): CA 51.681 51.681 53.437 -1.756 RESID 77 (R): CB 20.705 20.705 32.763 -12.058 RESID 77 (R): H 8.796 8.796 7.899 0.897 RESID 78 (V): N 123.460 123.460 125.330 -1.870 RESID 78 (V): HA 4.351 4.351 4.775 -0.424 RESID 78 (V): CA 62.220 62.220 61.764 0.456 RESID 78 (V): H 8.583 8.583 8.447 0.136 RESID 79 (L): N 128.990 128.990 129.591 -0.601 RESID 79 (L): CA 53.812 53.812 52.022 1.790 RESID 79 (L): H 9.319 9.319 9.108 0.211 RESID 80 (P): HA 4.397 4.397 4.359 0.038 RESID 80 (P): CA 63.511 63.511 65.150 -1.639 RESID 80 (P): CB 31.700 31.700 31.595 0.105 RESID 81 (N): N 109.840 109.840 114.137 -4.297 RESID 81 (N): HA 4.573 4.573 4.689 -0.116 RESID 81 (N): CA 52.165 52.165 52.592 -0.427 RESID 81 (N): CB 37.200 37.200 37.948 -0.748 RESID 81 (N): H 7.297 7.297 8.029 -0.732 RESID 82 (G): N 108.850 108.850 108.192 0.658 RESID 82 (G): CA 45.755 45.755 45.235 0.520 RESID 82 (G): H 8.579 8.579 8.368 0.211 RESID 83 (S): N 115.150 115.150 115.442 -0.292 RESID 83 (S): HA 4.824 4.824 5.540 -0.716 RESID 83 (S): CA 60.327 60.327 57.460 2.867 RESID 83 (S): H 7.775 7.775 7.618 0.157 RESID 84 (L): N 123.650 123.650 125.401 -1.751 RESID 84 (L): HA 4.279 4.279 5.035 -0.756 RESID 84 (L): CA 53.621 53.621 53.830 -0.209 RESID 84 (L): CB 42.079 42.079 45.182 -3.103 RESID 84 (L): H 8.781 8.781 9.248 -0.467 RESID 85 (F): N 126.120 126.120 128.922 -2.802 RESID 85 (F): HA 5.368 5.368 5.085 0.283 RESID 85 (F): CA 54.193 54.193 55.017 -0.824 RESID 85 (F): CB 46.443 46.443 40.948 5.495 RESID 85 (F): H 8.991 8.991 9.261 -0.270 RESID 86 (L): N 129.500 129.500 129.485 0.015 RESID 86 (L): CA 54.164 54.164 51.531 2.633 RESID 86 (L): H 8.682 8.682 8.820 -0.138 RESID 87 (P): HA 3.409 3.409 3.782 -0.373 RESID 87 (P): CA 64.101 64.101 64.148 -0.047 RESID 87 (P): CB 32.044 32.044 31.785 0.259 RESID 88 (A): N 115.010 115.010 117.200 -2.190 RESID 88 (A): HA 3.608 3.608 4.345 -0.737 RESID 88 (A): CA 51.627 51.627 51.350 0.277 RESID 88 (A): CB 18.900 18.900 20.589 -1.689 RESID 88 (A): H 7.151 7.151 7.516 -0.365 RESID 89 (V): N 124.890 124.890 124.899 -0.009 RESID 89 (V): HA 3.793 3.793 4.334 -0.541 RESID 89 (V): CA 64.159 64.159 62.605 1.554 RESID 89 (V): CB 31.904 31.904 31.799 0.105 RESID 89 (V): H 8.066 8.066 8.011 0.055 RESID 90 (G): N 116.780 116.780 116.074 0.706 RESID 90 (G): CA 43.493 43.493 44.668 -1.175 RESID 90 (G): H 9.715 9.715 9.433 0.282 RESID 91 (I): N 118.490 118.490 115.305 3.185 RESID 91 (I): HA 3.802 3.802 4.382 -0.580 RESID 91 (I): CA 63.781 63.781 62.623 1.157 RESID 91 (I): CB 38.400 38.400 38.289 0.111 RESID 91 (I): H 8.596 8.596 8.078 0.518 RESID 92 (Q): N 116.720 116.720 120.180 -3.460 RESID 92 (Q): CA 57.231 57.231 58.241 -1.010 RESID 92 (Q): H 8.682 8.682 8.207 0.475 RESID 93 (D): N 115.890 115.890 117.049 -1.159 RESID 93 (D): HA 4.631 4.631 4.801 -0.170 RESID 93 (D): CA 55.709 55.709 54.450 1.259 RESID 93 (D): CB 41.900 41.900 40.817 1.083 RESID 93 (D): H 7.644 7.644 8.367 -0.723 RESID 94 (E): N 112.880 112.880 120.392 -7.512 RESID 94 (E): HA 4.091 4.091 4.118 -0.027 RESID 94 (E): CA 57.726 57.726 56.728 0.998 RESID 94 (E): CB 30.544 30.544 29.401 1.143 RESID 94 (E): H 6.666 6.666 7.882 -1.216 RESID 95 (G): N 109.750 109.750 109.931 -0.181 RESID 95 (G): CA 45.059 45.059 44.846 0.213 RESID 95 (G): H 8.024 8.024 7.607 0.417 RESID 96 (I): N 119.990 119.990 120.711 -0.721 RESID 96 (I): HA 5.361 5.361 4.852 0.509 RESID 96 (I): CA 59.635 59.635 60.402 -0.767 RESID 96 (I): CB 40.300 40.300 37.603 2.697 RESID 96 (I): H 7.658 7.658 7.638 0.020 RESID 97 (F): N 124.050 124.050 126.225 -2.175 RESID 97 (F): HA 5.312 5.312 4.767 0.545 RESID 97 (F): CA 56.466 56.466 58.022 -1.556 RESID 97 (F): CB 43.544 43.544 40.690 2.854 RESID 97 (F): H 9.194 9.194 8.527 0.667 RESID 98 (R): HA 5.742 5.742 5.158 0.584 RESID 98 (R): CA 54.501 54.501 55.328 -0.827 RESID 98 (R): CB 35.283 35.283 33.371 1.912 RESID 99 (C): N 121.320 121.320 125.846 -4.526 RESID 99 (C): HA 4.905 4.905 3.936 0.969 RESID 99 (C): CA 54.199 54.199 57.699 -3.500 RESID 99 (C): H 8.625 8.625 8.278 0.347 RESID 100 (Q): N 127.220 127.220 124.395 2.825 RESID 100 (Q): CA 54.842 54.842 54.437 0.405 RESID 100 (Q): CB 31.600 31.600 31.883 -0.282 RESID 100 (Q): H 8.390 8.390 8.372 0.018 RESID 101 (A): N 126.770 126.770 128.337 -1.567 RESID 101 (A): HA 4.275 4.275 4.506 -0.231 RESID 101 (A): CA 50.552 50.552 50.957 -0.405 RESID 101 (A): CB 22.877 22.877 21.541 1.337 RESID 101 (A): H 8.623 8.623 8.492 0.131 RESID 102 (M): N 119.560 119.560 122.038 -2.478 RESID 102 (M): HA 4.959 4.959 5.134 -0.175 RESID 102 (M): CA 54.225 54.225 53.713 0.512 RESID 102 (M): H 8.085 8.085 7.926 0.159 RESID 103 (N): N 122.280 122.280 123.265 -0.985 RESID 103 (N): HA 4.856 4.856 4.926 -0.070 RESID 103 (N): CA 51.585 51.585 52.468 -0.883 RESID 103 (N): CB 39.479 39.479 41.034 -1.555 RESID 103 (N): H 8.370 8.370 8.373 -0.003 RESID 104 (R): HA 4.110 4.110 4.173 -0.063 RESID 104 (R): CA 58.633 58.633 58.085 0.548 RESID 104 (R): CB 29.675 29.675 30.071 -0.396 RESID 105 (N): N 115.430 115.430 116.578 -1.148 RESID 105 (N): HA 4.787 4.787 4.742 0.045 RESID 105 (N): CA 52.846 52.846 53.000 -0.154 RESID 105 (N): CB 38.800 38.800 39.314 -0.514 RESID 105 (N): H 7.922 7.922 8.186 -0.264 RESID 106 (G): N 107.550 107.550 108.091 -0.541 RESID 106 (G): CA 45.920 45.920 45.416 0.504 RESID 106 (G): H 8.036 8.036 7.920 0.116 RESID 107 (K): N 119.970 119.970 121.649 -1.679 RESID 107 (K): CA 55.010 55.010 55.065 -0.055 RESID 107 (K): H 7.716 7.716 7.551 0.165 RESID 108 (E): N 125.660 125.660 123.380 2.280 RESID 108 (E): HA 4.990 4.990 5.275 -0.285 RESID 108 (E): CA 55.524 55.524 54.829 0.695 RESID 108 (E): CB 32.080 32.080 32.421 -0.341 RESID 108 (E): H 8.706 8.706 8.578 0.128 RESID 109 (T): N 121.300 121.300 112.800 8.500 RESID 109 (T): HA 4.485 4.485 4.435 0.050 RESID 109 (T): CA 62.448 62.448 61.413 1.036 RESID 109 (T): CB 70.670 70.670 70.760 -0.090 RESID 109 (T): H 9.059 9.059 8.243 0.816 RESID 110 (K): N 127.017 127.017 124.948 2.069 RESID 110 (K): CA 55.463 55.463 55.246 0.217 RESID 110 (K): H 8.776 8.776 8.416 0.359 RESID 111 (S): HA 4.628 4.628 4.569 0.059 RESID 111 (S): CA 65.621 65.621 57.671 7.950 RESID 112 (N): HA 4.532 4.532 5.505 -0.973 RESID 112 (N): CA 56.368 56.368 52.656 3.712 RESID 113 (Y): N 121.350 121.350 123.009 -1.659 RESID 113 (Y): HA 5.596 5.596 4.940 0.656 RESID 113 (Y): CA 56.721 56.721 57.437 -0.716 RESID 113 (Y): H 9.582 9.582 9.218 0.364 RESID 114 (R): HA 5.263 5.263 4.844 0.419 RESID 114 (R): CA 53.811 53.811 53.813 -0.002 RESID 115 (V): N 128.860 128.860 126.225 2.635 RESID 115 (V): CA 62.112 62.112 61.949 0.163 RESID 115 (V): CB 33.829 33.829 31.645 2.184 RESID 115 (V): H 9.299 9.299 7.867 1.432 RESID 116 (R): N 128.100 128.100 128.031 0.069 RESID 116 (R): HA 4.945 4.945 4.833 0.112 RESID 116 (R): CA 54.221 54.221 53.932 0.289 RESID 116 (R): CB 34.017 34.017 33.689 0.328 RESID 116 (R): H 8.728 8.728 9.071 -0.343 RESID 117 (V): N 120.340 120.340 121.731 -1.391 RESID 117 (V): HA 5.019 5.019 4.894 0.125 RESID 117 (V): CA 60.524 60.524 59.973 0.551 RESID 117 (V): CB 32.645 32.645 33.296 -0.651 RESID 117 (V): H 9.226 9.226 8.082 1.143 RESID 118 (Y): N 122.880 122.880 120.839 2.041 RESID 118 (Y): HA 4.750 4.750 4.287 0.463 RESID 118 (Y): CA 56.857 56.857 61.602 -4.745 RESID 118 (Y): CB 41.091 41.091 38.918 2.173 RESID 118 (Y): H 8.668 8.668 7.978 0.690 RESID 119 (Q): N 121.740 121.740 119.099 2.641 RESID 119 (Q): HA 4.348 4.348 4.429 -0.081 RESID 119 (Q): CA 54.957 54.957 55.474 -0.517 RESID 119 (Q): CB 30.303 30.303 27.698 2.605 RESID 119 (Q): H 8.351 8.351 8.185 0.166 RESID 120 (I): N 123.720 123.720 121.246 2.474 RESID 120 (I): H 8.034 8.034 7.785 0.249 N HA C CA CB H RESID 25 (N): 4.108 -0.362 ----- 1.291 -0.673 0.306 RESID 26 (I): 2.079 0.109 ----- -2.008 -1.419 0.135 RESID 27 (T): -0.531 0.358 ----- -1.264 1.201 0.124 RESID 28 (A): -0.973 -0.151 ----- -0.123 1.088 -0.056 RESID 29 (R): 1.696 -0.580 ----- 0.483 -1.636 -0.468 RESID 30 (I): 0.911 -0.949 ----- 1.002 0.663 -0.532 RESID 31 (G): -0.107 ----- ----- -0.180 ----- 0.410 RESID 32 (E): -1.876 0.010 ----- 2.354 -1.047 -0.041 RESID 33 (P): ----- -0.539 ----- -0.693 0.423 ----- RESID 34 (L): -3.381 -0.323 ----- -0.460 0.644 -0.078 RESID 35 (V): -0.948 -0.028 ----- -0.849 0.766 -0.291 RESID 36 (L): -3.375 -0.253 ----- -1.599 ----- -0.068 RESID 37 (K): -1.406 -0.338 ----- 0.827 0.407 0.020 RESID 38 (C): 0.882 -0.095 ----- -1.968 15.606 0.194 RESID 39 (K): -2.391 -0.555 ----- 2.437 -1.496 -0.822 RESID 40 (G): 2.875 ----- ----- -0.109 ----- -0.328 RESID 41 (A): -3.017 -0.310 ----- -0.604 -0.684 -0.730 RESID 42 (P): ----- -0.035 ----- 0.960 0.082 ----- RESID 43 (K): -0.913 -0.170 ----- 1.426 2.456 -0.027 RESID 44 (K): -4.118 -0.039 ----- -0.391 ----- -0.292 RESID 46 (P): ----- ----- ----- ----- 2.588 ----- RESID 47 (Q): ----- -0.192 ----- 0.665 2.018 ----- RESID 48 (R): 5.105 -0.141 ----- -10.798 -1.438 0.470 RESID 49 (L): -4.404 0.476 ----- 0.280 0.609 -0.456 RESID 50 (E): -2.888 0.150 ----- 1.840 5.436 -0.020 RESID 51 (W): -1.050 1.053 ----- -3.567 2.133 0.801 RESID 52 (K): -4.781 0.909 ----- -0.554 3.771 1.648 RESID 53 (L): 1.901 0.898 ----- -0.235 ----- 1.418 RESID 54 (N): 4.611 -0.153 ----- 0.973 ----- 0.114 RESID 55 (T): -4.005 0.421 ----- 8.718 ----- 0.106 RESID 56 (G): -1.429 ----- ----- 0.990 ----- -0.672 RESID 57 (R): -3.481 ----- ----- ----- ----- -0.512 RESID 58 (T): -5.562 0.260 ----- -2.142 1.831 -0.769 RESID 59 (E): ----- -0.443 ----- -0.043 ----- ----- RESID 60 (A): -3.064 -0.464 ----- 0.095 2.038 -0.453 RESID 61 (W): -3.704 -0.489 ----- 1.429 -1.876 -0.271 RESID 62 (K): 0.199 1.073 ----- -0.912 -2.171 1.406 RESID 63 (V): -3.250 1.146 ----- -1.243 2.249 1.291 RESID 64 (L): ----- 0.161 ----- -0.221 1.126 ----- RESID 65 (S): 1.960 0.270 ----- 0.818 -0.550 0.023 RESID 66 (P): ----- -0.278 ----- 0.751 ----- ----- RESID 67 (Q): -0.403 -0.132 ----- 0.758 -2.807 0.322 RESID 68 (G): 0.885 ----- ----- 1.294 ----- 0.091 RESID 69 (G): 4.148 ----- ----- 0.772 ----- -0.041 RESID 70 (G): 4.066 ----- ----- 0.177 ----- 0.530 RESID 71 (P): ----- 0.022 ----- -0.107 -0.142 ----- RESID 72 (W): -3.093 -0.103 ----- 0.654 -0.634 0.099 RESID 73 (D): 0.357 -0.091 ----- 0.707 -0.128 -0.078 RESID 74 (S): -2.772 -0.100 ----- -0.666 ----- -0.031 RESID 75 (V): -0.239 -0.158 ----- 0.865 ----- 0.475 RESID 76 (A): 0.358 ----- ----- 1.806 ----- 0.367 RESID 77 (R): -2.959 0.246 ----- -1.756 -12.058 0.897 RESID 78 (V): -1.870 -0.424 ----- 0.456 ----- 0.136 RESID 79 (L): -0.601 ----- ----- 1.790 ----- 0.211 RESID 80 (P): ----- 0.038 ----- -1.639 0.105 ----- RESID 81 (N): -4.297 -0.116 ----- -0.427 -0.748 -0.732 RESID 82 (G): 0.658 ----- ----- 0.520 ----- 0.211 RESID 83 (S): -0.292 -0.716 ----- 2.867 ----- 0.157 RESID 84 (L): -1.751 -0.756 ----- -0.209 -3.103 -0.467 RESID 85 (F): -2.802 0.283 ----- -0.824 5.495 -0.270 RESID 86 (L): 0.015 ----- ----- 2.633 ----- -0.138 RESID 87 (P): ----- -0.373 ----- -0.047 0.259 ----- RESID 88 (A): -2.190 -0.737 ----- 0.277 -1.689 -0.365 RESID 89 (V): -0.009 -0.541 ----- 1.554 0.105 0.055 RESID 90 (G): 0.706 ----- ----- -1.175 ----- 0.282 RESID 91 (I): 3.185 -0.580 ----- 1.157 0.111 0.518 RESID 92 (Q): -3.460 ----- ----- -1.010 ----- 0.475 RESID 93 (D): -1.159 -0.170 ----- 1.259 1.083 -0.723 RESID 94 (E): -7.512 -0.027 ----- 0.998 1.143 -1.216 RESID 95 (G): -0.181 ----- ----- 0.213 ----- 0.417 RESID 96 (I): -0.721 0.509 ----- -0.767 2.697 0.020 RESID 97 (F): -2.175 0.545 ----- -1.556 2.854 0.667 RESID 98 (R): ----- 0.584 ----- -0.827 1.912 ----- RESID 99 (C): -4.526 0.969 ----- -3.500 ----- 0.347 RESID 100 (Q): 2.825 ----- ----- 0.405 -0.282 0.018 RESID 101 (A): -1.567 -0.231 ----- -0.405 1.337 0.131 RESID 102 (M): -2.478 -0.175 ----- 0.512 ----- 0.159 RESID 103 (N): -0.985 -0.070 ----- -0.883 -1.555 -0.003 RESID 104 (R): ----- -0.063 ----- 0.548 -0.396 ----- RESID 105 (N): -1.148 0.045 ----- -0.154 -0.514 -0.264 RESID 106 (G): -0.541 ----- ----- 0.504 ----- 0.116 RESID 107 (K): -1.679 ----- ----- -0.055 ----- 0.165 RESID 108 (E): 2.280 -0.285 ----- 0.695 -0.341 0.128 RESID 109 (T): 8.500 0.050 ----- 1.036 -0.090 0.816 RESID 110 (K): 2.069 ----- ----- 0.217 ----- 0.359 RESID 111 (S): ----- 0.059 ----- 7.950 ----- ----- RESID 112 (N): ----- -0.973 ----- 3.712 ----- ----- RESID 113 (Y): -1.659 0.656 ----- -0.716 ----- 0.364 RESID 114 (R): ----- 0.419 ----- -0.002 ----- ----- RESID 115 (V): 2.635 ----- ----- 0.163 2.184 1.432 RESID 116 (R): 0.069 0.112 ----- 0.289 0.328 -0.343 RESID 117 (V): -1.391 0.125 ----- 0.551 -0.651 1.143 RESID 118 (Y): 2.041 0.463 ----- -4.745 2.173 0.690 RESID 119 (Q): 2.641 -0.081 ----- -0.517 2.605 0.166 RESID 120 (I): 2.474 ----- ----- ----- ----- 0.249 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 81 Average Difference: 0.610 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 93 Average Difference: -0.012 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.118 ppm Count: 93 Average Difference: -0.144 +/- 2.124 ppm DATA CS_STAT_INFO CB RMS: 3.102 ppm Count: 61 Average Difference: -0.550 +/- 3.079 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 81 Average Difference: -0.114 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 122.975 -1.595 RESID 24 (Q): HA 4.494 4.494 4.383 0.111 RESID 24 (Q): CA 54.966 54.966 54.345 0.621 RESID 24 (Q): CB 30.135 30.135 29.425 0.710 RESID 24 (Q): H 8.313 8.313 8.314 -0.001 RESID 25 (N): N 125.370 125.370 122.125 3.245 RESID 25 (N): HA 5.370 5.370 5.575 -0.205 RESID 25 (N): CA 53.735 53.735 52.809 0.926 RESID 25 (N): CB 39.355 39.355 39.650 -0.295 RESID 25 (N): H 8.962 8.962 8.674 0.288 RESID 26 (I): N 126.350 126.350 125.566 0.784 RESID 26 (I): HA 4.556 4.556 4.431 0.124 RESID 26 (I): CA 58.453 58.453 60.750 -2.297 RESID 26 (I): CB 39.937 39.937 41.547 -1.610 RESID 26 (I): H 9.208 9.208 9.099 0.109 RESID 27 (T): N 122.550 122.550 120.617 1.933 RESID 27 (T): HA 5.144 5.144 5.037 0.107 RESID 27 (T): CA 60.949 60.949 60.757 0.192 RESID 27 (T): CB 69.931 69.931 69.299 0.632 RESID 27 (T): H 8.652 8.652 8.322 0.330 RESID 28 (A): N 129.260 129.260 127.963 1.297 RESID 28 (A): HA 4.670 4.670 4.716 -0.046 RESID 28 (A): CA 50.234 50.234 50.470 -0.236 RESID 28 (A): CB 23.241 23.241 22.010 1.231 RESID 28 (A): H 8.965 8.965 8.698 0.267 RESID 29 (R): N 120.870 120.870 119.040 1.830 RESID 29 (R): HA 4.349 4.349 4.910 -0.561 RESID 29 (R): CA 55.038 55.038 54.539 0.499 RESID 29 (R): CB 31.464 31.464 32.665 -1.201 RESID 29 (R): H 8.248 8.248 8.680 -0.432 RESID 30 (I): N 122.830 122.830 121.607 1.223 RESID 30 (I): HA 3.516 3.516 4.624 -1.108 RESID 30 (I): CA 62.839 62.839 61.755 1.084 RESID 30 (I): CB 38.299 38.299 37.337 0.962 RESID 30 (I): H 8.173 8.173 8.656 -0.483 RESID 31 (G): N 114.180 114.180 114.627 -0.447 RESID 31 (G): CA 44.793 44.793 44.813 -0.021 RESID 31 (G): H 9.525 9.525 9.023 0.502 RESID 32 (E): N 120.550 120.550 122.339 -1.789 RESID 32 (E): HA 4.779 4.779 4.703 0.076 RESID 32 (E): CA 55.223 55.223 53.029 2.193 RESID 32 (E): CB 29.952 29.952 30.801 -0.849 RESID 32 (E): H 7.634 7.634 7.657 -0.023 RESID 33 (P): HA 4.563 4.563 5.061 -0.498 RESID 33 (P): CA 61.941 61.941 62.481 -0.540 RESID 33 (P): CB 32.900 32.900 32.427 0.473 RESID 34 (L): N 121.680 121.680 125.414 -3.734 RESID 34 (L): HA 4.528 4.528 4.797 -0.269 RESID 34 (L): CA 54.176 54.176 54.258 -0.083 RESID 34 (L): CB 47.317 47.317 46.622 0.695 RESID 34 (L): H 8.519 8.519 8.672 -0.153 RESID 35 (V): N 124.430 124.430 124.805 -0.375 RESID 35 (V): HA 5.000 5.000 5.007 -0.007 RESID 35 (V): CA 60.407 60.407 61.321 -0.914 RESID 35 (V): CB 33.515 33.515 32.796 0.719 RESID 35 (V): H 8.066 8.066 8.339 -0.273 RESID 36 (L): N 126.670 126.670 129.779 -3.109 RESID 36 (L): HA 4.390 4.390 4.770 -0.380 RESID 36 (L): CA 52.162 52.162 53.471 -1.309 RESID 36 (L): H 8.883 8.883 8.941 -0.058 RESID 37 (K): N 121.220 121.220 120.762 0.458 RESID 37 (K): HA 4.536 4.536 4.907 -0.371 RESID 37 (K): CA 56.666 56.666 55.631 1.035 RESID 37 (K): CB 33.609 33.609 33.350 0.259 RESID 37 (K): H 8.399 8.399 8.462 -0.063 RESID 38 (C): N 126.370 126.370 125.720 0.650 RESID 38 (C): HA 4.693 4.693 5.022 -0.329 RESID 38 (C): CA 56.433 56.433 57.766 -1.333 RESID 38 (C): CB 44.031 44.031 26.474 17.557 RESID 38 (C): H 8.878 8.878 8.557 0.321 RESID 39 (K): N 126.170 126.170 126.546 -0.376 RESID 39 (K): HA 3.894 3.894 4.380 -0.486 RESID 39 (K): CA 58.617 58.617 56.255 2.362 RESID 39 (K): CB 31.967 31.967 33.193 -1.226 RESID 39 (K): H 7.686 7.686 8.378 -0.692 RESID 40 (G): N 108.770 108.770 107.422 1.348 RESID 40 (G): CA 45.092 45.092 45.298 -0.206 RESID 40 (G): H 8.228 8.228 8.342 -0.114 RESID 41 (A): N 122.190 122.190 124.762 -2.572 RESID 41 (A): HA 4.342 4.342 4.765 -0.423 RESID 41 (A): CA 49.967 49.967 50.743 -0.776 RESID 41 (A): CB 17.899 17.899 18.620 -0.721 RESID 41 (A): H 7.403 7.403 8.167 -0.764 RESID 42 (P): HA 4.524 4.524 4.553 -0.029 RESID 42 (P): CA 62.939 62.939 62.061 0.878 RESID 42 (P): CB 32.739 32.739 32.643 0.096 RESID 43 (K): N 118.900 118.900 119.557 -0.657 RESID 43 (K): HA 4.108 4.108 4.318 -0.210 RESID 43 (K): CA 57.869 57.869 56.266 1.603 RESID 43 (K): CB 33.223 33.223 30.825 2.398 RESID 43 (K): H 8.447 8.447 8.503 -0.056 RESID 44 (K): N 115.950 115.950 119.952 -4.002 RESID 44 (K): HA 4.621 4.621 4.653 -0.032 RESID 44 (K): CA 52.986 52.986 53.312 -0.327 RESID 44 (K): H 7.377 7.377 7.494 -0.117 RESID 46 (P): CB 34.657 34.657 32.128 2.529 RESID 47 (Q): HA 4.358 4.358 4.530 -0.172 RESID 47 (Q): CA 55.007 55.007 54.570 0.437 RESID 47 (Q): CB 32.700 32.700 30.655 2.045 RESID 48 (R): N 125.070 125.070 119.974 5.096 RESID 48 (R): HA 4.114 4.114 4.290 -0.176 RESID 48 (R): CA 45.590 45.590 56.368 -10.778 RESID 48 (R): CB 29.500 29.500 30.836 -1.336 RESID 48 (R): H 9.071 9.071 8.595 0.476 RESID 49 (L): N 121.150 121.150 126.776 -5.626 RESID 49 (L): HA 5.265 5.265 4.714 0.551 RESID 49 (L): CA 54.309 54.309 53.536 0.773 RESID 49 (L): CB 44.848 44.848 44.134 0.714 RESID 49 (L): H 7.798 7.798 8.786 -0.988 RESID 50 (E): N 120.200 120.200 125.254 -5.054 RESID 50 (E): HA 4.735 4.735 4.401 0.334 RESID 50 (E): CA 55.947 55.947 54.866 1.081 RESID 50 (E): CB 34.237 34.237 28.317 5.920 RESID 50 (E): H 8.380 8.380 8.604 -0.224 RESID 51 (W): N 125.560 125.560 127.416 -1.856 RESID 51 (W): HA 5.502 5.502 4.387 1.115 RESID 51 (W): CA 56.720 56.720 59.739 -3.019 RESID 51 (W): CB 32.520 32.520 30.359 2.161 RESID 51 (W): H 9.161 9.161 7.970 1.191 RESID 52 (K): N 120.150 120.150 122.704 -2.554 RESID 52 (K): HA 5.572 5.572 4.814 0.758 RESID 52 (K): CA 54.956 54.956 55.000 -0.044 RESID 52 (K): CB 36.900 36.900 36.594 0.306 RESID 52 (K): H 9.775 9.775 7.613 2.162 RESID 53 (L): N 122.450 122.450 114.040 8.410 RESID 53 (L): HA 5.366 5.366 4.615 0.751 RESID 53 (L): CA 54.321 54.321 53.889 0.431 RESID 53 (L): H 9.238 9.238 7.650 1.588 RESID 54 (N): N 123.200 123.200 118.270 4.930 RESID 54 (N): HA 4.777 4.777 4.871 -0.094 RESID 54 (N): CA 53.941 53.941 53.325 0.616 RESID 54 (N): H 8.913 8.913 8.823 0.090 RESID 55 (T): N 112.570 112.570 115.580 -3.010 RESID 55 (T): HA 5.063 5.063 4.570 0.493 RESID 55 (T): CA 68.927 68.927 61.142 7.785 RESID 55 (T): H 8.074 8.074 7.970 0.104 RESID 56 (G): N 108.640 108.640 111.293 -2.653 RESID 56 (G): CA 47.301 47.301 45.358 1.943 RESID 56 (G): H 7.982 7.982 8.865 -0.883 RESID 57 (R): N 116.810 116.810 119.374 -2.564 RESID 57 (R): H 7.955 7.955 7.543 0.412 RESID 58 (T): N 108.470 108.470 111.436 -2.966 RESID 58 (T): HA 4.495 4.495 4.286 0.209 RESID 58 (T): CA 61.154 61.154 63.379 -2.225 RESID 58 (T): CB 70.200 70.200 67.806 2.394 RESID 58 (T): H 7.284 7.284 8.471 -1.187 RESID 59 (E): HA 4.106 4.106 4.303 -0.197 RESID 59 (E): CA 57.300 57.300 57.404 -0.104 RESID 60 (A): N 120.840 120.840 122.361 -1.521 RESID 60 (A): HA 4.069 4.069 4.908 -0.839 RESID 60 (A): CA 51.691 51.691 51.564 0.127 RESID 60 (A): CB 19.620 19.620 19.010 0.610 RESID 60 (A): H 7.887 7.887 8.410 -0.523 RESID 61 (W): N 118.780 118.780 121.032 -2.252 RESID 61 (W): HA 4.101 4.101 5.186 -1.085 RESID 61 (W): CA 58.270 58.270 56.971 1.299 RESID 61 (W): CB 29.459 29.459 31.417 -1.958 RESID 61 (W): H 7.621 7.621 7.926 -0.305 RESID 62 (K): N 124.070 124.070 124.107 -0.037 RESID 62 (K): HA 4.805 4.805 3.793 1.012 RESID 62 (K): CA 54.102 54.102 54.969 -0.867 RESID 62 (K): CB 33.024 33.024 35.561 -2.537 RESID 62 (K): H 9.201 9.201 8.107 1.094 RESID 63 (V): N 120.380 120.380 124.276 -3.896 RESID 63 (V): HA 5.031 5.031 3.869 1.162 RESID 63 (V): CA 60.337 60.337 61.667 -1.330 RESID 63 (V): CB 33.710 33.710 31.167 2.543 RESID 63 (V): H 9.268 9.268 8.036 1.232 RESID 64 (L): HA 4.650 4.650 4.251 0.399 RESID 64 (L): CA 53.976 53.976 54.561 -0.585 RESID 64 (L): CB 43.868 43.868 42.733 1.135 RESID 65 (S): N 117.960 117.960 113.346 4.614 RESID 65 (S): HA 5.092 5.092 4.781 0.311 RESID 65 (S): CA 55.790 55.790 55.029 0.761 RESID 65 (S): CB 64.408 64.408 65.082 -0.674 RESID 65 (S): H 8.654 8.654 8.222 0.432 RESID 66 (P): HA 4.349 4.349 4.429 -0.080 RESID 66 (P): CA 64.551 64.551 63.942 0.609 RESID 67 (Q): N 116.960 116.960 118.781 -1.821 RESID 67 (Q): HA 4.334 4.334 4.509 -0.175 RESID 67 (Q): CA 56.604 56.604 55.649 0.955 RESID 67 (Q): CB 28.733 28.733 29.394 -0.661 RESID 67 (Q): H 8.212 8.212 7.551 0.661 RESID 68 (G): N 108.700 108.700 107.910 0.790 RESID 68 (G): CA 45.764 45.764 44.967 0.797 RESID 68 (G): H 8.069 8.069 7.869 0.200 RESID 69 (G): N 109.370 109.370 109.369 0.001 RESID 69 (G): CA 45.053 45.053 45.270 -0.217 RESID 69 (G): H 8.354 8.354 8.440 -0.086 RESID 70 (G): N 109.700 109.700 106.296 3.404 RESID 70 (G): CA 45.078 45.078 44.492 0.586 RESID 70 (G): H 8.428 8.428 7.551 0.877 RESID 71 (P): HA 4.360 4.360 4.369 -0.009 RESID 71 (P): CA 64.324 64.324 64.337 -0.013 RESID 71 (P): CB 32.100 32.100 32.127 -0.027 RESID 72 (W): N 118.420 118.420 120.519 -2.099 RESID 72 (W): HA 4.398 4.398 4.315 0.083 RESID 72 (W): CA 59.360 59.360 61.144 -1.784 RESID 72 (W): CB 28.669 28.669 29.448 -0.779 RESID 72 (W): H 8.204 8.204 8.291 -0.087 RESID 73 (D): N 119.400 119.400 118.093 1.307 RESID 73 (D): HA 4.425 4.425 4.795 -0.370 RESID 73 (D): CA 57.046 57.046 55.992 1.054 RESID 73 (D): CB 40.621 40.621 40.802 -0.181 RESID 73 (D): H 7.686 7.686 7.913 -0.227 RESID 74 (S): N 110.610 110.610 114.935 -4.325 RESID 74 (S): HA 4.250 4.250 4.421 -0.171 RESID 74 (S): CA 59.125 59.125 59.846 -0.721 RESID 74 (S): H 7.563 7.563 7.608 -0.045 RESID 75 (V): N 119.230 119.230 119.464 -0.234 RESID 75 (V): HA 3.799 3.799 4.070 -0.271 RESID 75 (V): CA 63.657 63.657 62.483 1.174 RESID 75 (V): H 7.740 7.740 7.458 0.282 RESID 76 (A): N 120.240 120.240 120.413 -0.173 RESID 76 (A): CA 51.869 51.869 50.239 1.630 RESID 76 (A): H 7.994 7.994 7.835 0.159 RESID 77 (R): N 119.730 119.730 120.491 -0.761 RESID 77 (R): HA 4.912 4.912 4.834 0.078 RESID 77 (R): CA 51.681 51.681 53.455 -1.774 RESID 77 (R): CB 20.705 20.705 33.639 -12.934 RESID 77 (R): H 8.796 8.796 8.491 0.305 RESID 78 (V): N 123.460 123.460 124.140 -0.680 RESID 78 (V): HA 4.351 4.351 4.748 -0.397 RESID 78 (V): CA 62.220 62.220 61.681 0.539 RESID 78 (V): H 8.583 8.583 8.683 -0.100 RESID 79 (L): N 128.990 128.990 129.545 -0.555 RESID 79 (L): CA 53.812 53.812 51.994 1.818 RESID 79 (L): H 9.319 9.319 9.083 0.236 RESID 80 (P): HA 4.397 4.397 4.268 0.129 RESID 80 (P): CA 63.511 63.511 65.147 -1.636 RESID 80 (P): CB 31.700 31.700 31.695 0.005 RESID 81 (N): N 109.840 109.840 115.141 -5.301 RESID 81 (N): HA 4.573 4.573 4.632 -0.059 RESID 81 (N): CA 52.165 52.165 52.862 -0.697 RESID 81 (N): CB 37.200 37.200 37.696 -0.496 RESID 81 (N): H 7.297 7.297 8.269 -0.972 RESID 82 (G): N 108.850 108.850 108.070 0.780 RESID 82 (G): CA 45.755 45.755 45.047 0.708 RESID 82 (G): H 8.579 8.579 8.385 0.194 RESID 83 (S): N 115.150 115.150 115.709 -0.559 RESID 83 (S): HA 4.824 4.824 5.353 -0.529 RESID 83 (S): CA 60.327 60.327 57.584 2.743 RESID 83 (S): H 7.775 7.775 7.788 -0.013 RESID 84 (L): N 123.650 123.650 124.846 -1.196 RESID 84 (L): HA 4.279 4.279 5.061 -0.782 RESID 84 (L): CA 53.621 53.621 54.067 -0.446 RESID 84 (L): CB 42.079 42.079 45.288 -3.209 RESID 84 (L): H 8.781 8.781 9.088 -0.307 RESID 85 (F): N 126.120 126.120 127.586 -1.466 RESID 85 (F): HA 5.368 5.368 5.180 0.188 RESID 85 (F): CA 54.193 54.193 55.416 -1.223 RESID 85 (F): CB 46.443 46.443 41.701 4.742 RESID 85 (F): H 8.991 8.991 9.453 -0.462 RESID 86 (L): N 129.500 129.500 129.123 0.377 RESID 86 (L): CA 54.164 54.164 51.466 2.698 RESID 86 (L): H 8.682 8.682 8.867 -0.185 RESID 87 (P): HA 3.409 3.409 3.861 -0.452 RESID 87 (P): CA 64.101 64.101 64.418 -0.317 RESID 87 (P): CB 32.044 32.044 31.831 0.213 RESID 88 (A): N 115.010 115.010 118.726 -3.716 RESID 88 (A): HA 3.608 3.608 4.397 -0.789 RESID 88 (A): CA 51.627 51.627 51.263 0.364 RESID 88 (A): CB 18.900 18.900 20.027 -1.127 RESID 88 (A): H 7.151 7.151 7.662 -0.511 RESID 89 (V): N 124.890 124.890 125.464 -0.574 RESID 89 (V): HA 3.793 3.793 4.075 -0.282 RESID 89 (V): CA 64.159 64.159 63.117 1.042 RESID 89 (V): CB 31.904 31.904 31.648 0.256 RESID 89 (V): H 8.066 8.066 8.132 -0.066 RESID 90 (G): N 116.780 116.780 115.851 0.929 RESID 90 (G): CA 43.493 43.493 43.880 -0.387 RESID 90 (G): H 9.715 9.715 9.222 0.493 RESID 91 (I): N 118.490 118.490 114.380 4.110 RESID 91 (I): HA 3.802 3.802 4.256 -0.454 RESID 91 (I): CA 63.781 63.781 62.455 1.326 RESID 91 (I): CB 38.400 38.400 38.079 0.321 RESID 91 (I): H 8.596 8.596 8.040 0.556 RESID 92 (Q): N 116.720 116.720 118.768 -2.048 RESID 92 (Q): CA 57.231 57.231 57.682 -0.452 RESID 92 (Q): H 8.682 8.682 8.150 0.532 RESID 93 (D): N 115.890 115.890 117.110 -1.220 RESID 93 (D): HA 4.631 4.631 4.945 -0.314 RESID 93 (D): CA 55.709 55.709 54.078 1.631 RESID 93 (D): CB 41.900 41.900 40.205 1.696 RESID 93 (D): H 7.644 7.644 8.294 -0.650 RESID 94 (E): N 112.880 112.880 118.781 -5.901 RESID 94 (E): HA 4.091 4.091 4.159 -0.068 RESID 94 (E): CA 57.726 57.726 56.225 1.500 RESID 94 (E): CB 30.544 30.544 31.405 -0.861 RESID 94 (E): H 6.666 6.666 7.402 -0.736 RESID 95 (G): N 109.750 109.750 108.460 1.290 RESID 95 (G): CA 45.059 45.059 44.563 0.496 RESID 95 (G): H 8.024 8.024 8.417 -0.393 RESID 96 (I): N 119.990 119.990 121.253 -1.263 RESID 96 (I): HA 5.361 5.361 5.167 0.194 RESID 96 (I): CA 59.635 59.635 59.894 -0.259 RESID 96 (I): CB 40.300 40.300 40.203 0.097 RESID 96 (I): H 7.658 7.658 8.065 -0.407 RESID 97 (F): N 124.050 124.050 127.074 -3.024 RESID 97 (F): HA 5.312 5.312 4.710 0.602 RESID 97 (F): CA 56.466 56.466 56.193 0.273 RESID 97 (F): CB 43.544 43.544 41.057 2.487 RESID 97 (F): H 9.194 9.194 9.046 0.148 RESID 98 (R): HA 5.742 5.742 5.266 0.476 RESID 98 (R): CA 54.501 54.501 54.766 -0.265 RESID 98 (R): CB 35.283 35.283 32.325 2.958 RESID 99 (C): N 121.320 121.320 125.019 -3.699 RESID 99 (C): HA 4.905 4.905 4.614 0.291 RESID 99 (C): CA 54.199 54.199 59.835 -5.636 RESID 99 (C): H 8.625 8.625 8.798 -0.173 RESID 100 (Q): N 127.220 127.220 124.899 2.321 RESID 100 (Q): CA 54.842 54.842 54.742 0.100 RESID 100 (Q): CB 31.600 31.600 32.864 -1.264 RESID 100 (Q): H 8.390 8.390 8.009 0.381 RESID 101 (A): N 126.770 126.770 125.972 0.798 RESID 101 (A): HA 4.275 4.275 4.565 -0.290 RESID 101 (A): CA 50.552 50.552 50.865 -0.313 RESID 101 (A): CB 22.877 22.877 21.958 0.919 RESID 101 (A): H 8.623 8.623 8.509 0.114 RESID 102 (M): N 119.560 119.560 122.205 -2.645 RESID 102 (M): HA 4.959 4.959 5.291 -0.332 RESID 102 (M): CA 54.225 54.225 53.279 0.946 RESID 102 (M): H 8.085 8.085 8.187 -0.102 RESID 103 (N): N 122.280 122.280 123.410 -1.130 RESID 103 (N): HA 4.856 4.856 4.854 0.002 RESID 103 (N): CA 51.585 51.585 51.822 -0.237 RESID 103 (N): CB 39.479 39.479 40.831 -1.352 RESID 103 (N): H 8.370 8.370 8.317 0.053 RESID 104 (R): HA 4.110 4.110 4.198 -0.088 RESID 104 (R): CA 58.633 58.633 58.407 0.226 RESID 104 (R): CB 29.675 29.675 29.848 -0.173 RESID 105 (N): N 115.430 115.430 115.558 -0.128 RESID 105 (N): HA 4.787 4.787 4.814 -0.027 RESID 105 (N): CA 52.846 52.846 52.925 -0.079 RESID 105 (N): CB 38.800 38.800 38.730 0.070 RESID 105 (N): H 7.922 7.922 7.687 0.235 RESID 106 (G): N 107.550 107.550 108.736 -1.186 RESID 106 (G): CA 45.920 45.920 45.319 0.601 RESID 106 (G): H 8.036 8.036 8.029 0.007 RESID 107 (K): N 119.970 119.970 121.318 -1.348 RESID 107 (K): CA 55.010 55.010 55.526 -0.516 RESID 107 (K): H 7.716 7.716 7.599 0.117 RESID 108 (E): N 125.660 125.660 123.254 2.406 RESID 108 (E): HA 4.990 4.990 5.357 -0.367 RESID 108 (E): CA 55.524 55.524 54.868 0.656 RESID 108 (E): CB 32.080 32.080 32.150 -0.070 RESID 108 (E): H 8.706 8.706 8.527 0.179 RESID 109 (T): N 121.300 121.300 113.827 7.473 RESID 109 (T): HA 4.485 4.485 4.466 0.019 RESID 109 (T): CA 62.448 62.448 61.318 1.130 RESID 109 (T): CB 70.670 70.670 70.779 -0.109 RESID 109 (T): H 9.059 9.059 8.299 0.760 RESID 110 (K): N 127.017 127.017 129.194 -2.177 RESID 110 (K): CA 55.463 55.463 55.862 -0.399 RESID 110 (K): H 8.776 8.776 8.489 0.287 RESID 111 (S): HA 4.628 4.628 4.429 0.199 RESID 111 (S): CA 65.621 65.621 57.813 7.808 RESID 112 (N): HA 4.532 4.532 5.579 -1.047 RESID 112 (N): CA 56.368 56.368 52.697 3.671 RESID 113 (Y): N 121.350 121.350 122.665 -1.315 RESID 113 (Y): HA 5.596 5.596 4.771 0.825 RESID 113 (Y): CA 56.721 56.721 57.015 -0.294 RESID 113 (Y): H 9.582 9.582 9.049 0.533 RESID 114 (R): HA 5.263 5.263 4.979 0.284 RESID 114 (R): CA 53.811 53.811 54.177 -0.366 RESID 115 (V): N 128.860 128.860 126.099 2.761 RESID 115 (V): CA 62.112 62.112 61.579 0.533 RESID 115 (V): CB 33.829 33.829 33.334 0.495 RESID 115 (V): H 9.299 9.299 8.809 0.490 RESID 116 (R): N 128.100 128.100 126.569 1.531 RESID 116 (R): HA 4.945 4.945 5.138 -0.193 RESID 116 (R): CA 54.221 54.221 54.434 -0.214 RESID 116 (R): CB 34.017 34.017 34.322 -0.305 RESID 116 (R): H 8.728 8.728 8.313 0.415 RESID 117 (V): N 120.340 120.340 120.011 0.329 RESID 117 (V): HA 5.019 5.019 5.002 0.017 RESID 117 (V): CA 60.524 60.524 59.123 1.401 RESID 117 (V): CB 32.645 32.645 33.467 -0.821 RESID 117 (V): H 9.226 9.226 9.201 0.025 RESID 118 (Y): N 122.880 122.880 118.841 4.039 RESID 118 (Y): HA 4.750 4.750 4.470 0.280 RESID 118 (Y): CA 56.857 56.857 60.056 -3.199 RESID 118 (Y): CB 41.091 41.091 38.666 2.425 RESID 118 (Y): H 8.668 8.668 7.925 0.743 RESID 119 (Q): N 121.740 121.740 118.806 2.934 RESID 119 (Q): HA 4.348 4.348 4.547 -0.199 RESID 119 (Q): CA 54.957 54.957 55.050 -0.093 RESID 119 (Q): CB 30.303 30.303 28.129 2.174 RESID 119 (Q): H 8.351 8.351 8.308 0.043 RESID 120 (I): N 123.720 123.720 117.820 5.900 RESID 120 (I): H 8.034 8.034 7.799 0.235 N HA C CA CB H RESID 25 (N): 3.245 -0.205 ----- 0.926 -0.295 0.288 RESID 26 (I): 0.784 0.124 ----- -2.297 -1.610 0.109 RESID 27 (T): 1.933 0.107 ----- 0.192 0.632 0.330 RESID 28 (A): 1.297 -0.046 ----- -0.236 1.231 0.267 RESID 29 (R): 1.830 -0.561 ----- 0.499 -1.201 -0.432 RESID 30 (I): 1.223 -1.108 ----- 1.084 0.962 -0.483 RESID 31 (G): -0.447 ----- ----- -0.021 ----- 0.502 RESID 32 (E): -1.789 0.076 ----- 2.193 -0.849 -0.023 RESID 33 (P): ----- -0.498 ----- -0.540 0.473 ----- RESID 34 (L): -3.734 -0.269 ----- -0.083 0.695 -0.153 RESID 35 (V): -0.375 -0.007 ----- -0.914 0.719 -0.273 RESID 36 (L): -3.109 -0.380 ----- -1.309 ----- -0.058 RESID 37 (K): 0.458 -0.371 ----- 1.035 0.259 -0.063 RESID 38 (C): 0.650 -0.329 ----- -1.333 17.557 0.321 RESID 39 (K): -0.376 -0.486 ----- 2.362 -1.226 -0.692 RESID 40 (G): 1.348 ----- ----- -0.206 ----- -0.114 RESID 41 (A): -2.572 -0.423 ----- -0.776 -0.721 -0.764 RESID 42 (P): ----- -0.029 ----- 0.878 0.096 ----- RESID 43 (K): -0.657 -0.210 ----- 1.603 2.398 -0.056 RESID 44 (K): -4.002 -0.032 ----- -0.327 ----- -0.117 RESID 46 (P): ----- ----- ----- ----- 2.529 ----- RESID 47 (Q): ----- -0.172 ----- 0.437 2.045 ----- RESID 48 (R): 5.096 -0.176 ----- -10.778 -1.336 0.476 RESID 49 (L): -5.626 0.551 ----- 0.773 0.714 -0.988 RESID 50 (E): -5.054 0.334 ----- 1.081 5.920 -0.224 RESID 51 (W): -1.856 1.115 ----- -3.019 2.161 1.191 RESID 52 (K): -2.554 0.758 ----- -0.044 0.306 2.162 RESID 53 (L): 8.410 0.751 ----- 0.431 ----- 1.588 RESID 54 (N): 4.930 -0.094 ----- 0.616 ----- 0.090 RESID 55 (T): -3.010 0.493 ----- 7.785 ----- 0.104 RESID 56 (G): -2.653 ----- ----- 1.943 ----- -0.883 RESID 57 (R): -2.564 ----- ----- ----- ----- 0.412 RESID 58 (T): -2.966 0.209 ----- -2.225 2.394 -1.187 RESID 59 (E): ----- -0.197 ----- -0.104 ----- ----- RESID 60 (A): -1.521 -0.839 ----- 0.127 0.610 -0.523 RESID 61 (W): -2.252 -1.085 ----- 1.299 -1.958 -0.305 RESID 62 (K): -0.037 1.012 ----- -0.867 -2.537 1.094 RESID 63 (V): -3.896 1.162 ----- -1.330 2.543 1.232 RESID 64 (L): ----- 0.399 ----- -0.585 1.135 ----- RESID 65 (S): 4.614 0.311 ----- 0.761 -0.674 0.432 RESID 66 (P): ----- -0.080 ----- 0.609 ----- ----- RESID 67 (Q): -1.821 -0.175 ----- 0.955 -0.661 0.661 RESID 68 (G): 0.790 ----- ----- 0.797 ----- 0.200 RESID 69 (G): 0.001 ----- ----- -0.217 ----- -0.086 RESID 70 (G): 3.404 ----- ----- 0.586 ----- 0.877 RESID 71 (P): ----- -0.009 ----- -0.013 -0.027 ----- RESID 72 (W): -2.099 0.083 ----- -1.784 -0.779 -0.087 RESID 73 (D): 1.307 -0.370 ----- 1.054 -0.181 -0.227 RESID 74 (S): -4.325 -0.171 ----- -0.721 ----- -0.045 RESID 75 (V): -0.234 -0.271 ----- 1.174 ----- 0.282 RESID 76 (A): -0.173 ----- ----- 1.630 ----- 0.159 RESID 77 (R): -0.761 0.078 ----- -1.774 -12.934 0.305 RESID 78 (V): -0.680 -0.397 ----- 0.539 ----- -0.100 RESID 79 (L): -0.555 ----- ----- 1.818 ----- 0.236 RESID 80 (P): ----- 0.129 ----- -1.636 0.005 ----- RESID 81 (N): -5.301 -0.059 ----- -0.697 -0.496 -0.972 RESID 82 (G): 0.780 ----- ----- 0.708 ----- 0.194 RESID 83 (S): -0.559 -0.529 ----- 2.743 ----- -0.013 RESID 84 (L): -1.196 -0.782 ----- -0.446 -3.209 -0.307 RESID 85 (F): -1.466 0.188 ----- -1.223 4.742 -0.462 RESID 86 (L): 0.377 ----- ----- 2.698 ----- -0.185 RESID 87 (P): ----- -0.452 ----- -0.317 0.213 ----- RESID 88 (A): -3.716 -0.789 ----- 0.364 -1.127 -0.511 RESID 89 (V): -0.574 -0.282 ----- 1.042 0.256 -0.066 RESID 90 (G): 0.929 ----- ----- -0.387 ----- 0.493 RESID 91 (I): 4.110 -0.454 ----- 1.326 0.321 0.556 RESID 92 (Q): -2.048 ----- ----- -0.452 ----- 0.532 RESID 93 (D): -1.220 -0.314 ----- 1.631 1.696 -0.650 RESID 94 (E): -5.901 -0.068 ----- 1.500 -0.861 -0.736 RESID 95 (G): 1.290 ----- ----- 0.496 ----- -0.393 RESID 96 (I): -1.263 0.194 ----- -0.259 0.097 -0.407 RESID 97 (F): -3.024 0.602 ----- 0.273 2.487 0.148 RESID 98 (R): ----- 0.476 ----- -0.265 2.958 ----- RESID 99 (C): -3.699 0.291 ----- -5.636 ----- -0.173 RESID 100 (Q): 2.321 ----- ----- 0.100 -1.264 0.381 RESID 101 (A): 0.798 -0.290 ----- -0.313 0.919 0.114 RESID 102 (M): -2.645 -0.332 ----- 0.946 ----- -0.102 RESID 103 (N): -1.130 0.002 ----- -0.237 -1.352 0.053 RESID 104 (R): ----- -0.088 ----- 0.226 -0.173 ----- RESID 105 (N): -0.128 -0.027 ----- -0.079 0.070 0.235 RESID 106 (G): -1.186 ----- ----- 0.601 ----- 0.007 RESID 107 (K): -1.348 ----- ----- -0.516 ----- 0.117 RESID 108 (E): 2.406 -0.367 ----- 0.656 -0.070 0.179 RESID 109 (T): 7.473 0.019 ----- 1.130 -0.109 0.760 RESID 110 (K): -2.177 ----- ----- -0.399 ----- 0.287 RESID 111 (S): ----- 0.199 ----- 7.808 ----- ----- RESID 112 (N): ----- -1.047 ----- 3.671 ----- ----- RESID 113 (Y): -1.315 0.825 ----- -0.294 ----- 0.533 RESID 114 (R): ----- 0.284 ----- -0.366 ----- ----- RESID 115 (V): 2.761 ----- ----- 0.533 0.495 0.490 RESID 116 (R): 1.531 -0.193 ----- -0.214 -0.305 0.415 RESID 117 (V): 0.329 0.017 ----- 1.401 -0.821 0.025 RESID 118 (Y): 4.039 0.280 ----- -3.199 2.425 0.743 RESID 119 (Q): 2.934 -0.199 ----- -0.093 2.174 0.043 RESID 120 (I): 5.900 ----- ----- ----- ----- 0.235 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 81 Average Difference: 0.295 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 93 Average Difference: -0.002 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.074 ppm Count: 93 Average Difference: -0.184 +/- 2.077 ppm DATA CS_STAT_INFO CB RMS: 3.239 ppm Count: 61 Average Difference: -0.462 +/- 3.233 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 81 Average Difference: -0.086 +/- 0.556 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 121.080 0.300 RESID 24 (Q): HA 4.494 4.494 4.448 0.046 RESID 24 (Q): CA 54.966 54.966 54.173 0.793 RESID 24 (Q): CB 30.135 30.135 29.811 0.324 RESID 24 (Q): H 8.313 8.313 8.206 0.107 RESID 25 (N): N 125.370 125.370 122.197 3.173 RESID 25 (N): HA 5.370 5.370 5.396 -0.026 RESID 25 (N): CA 53.735 53.735 52.959 0.776 RESID 25 (N): CB 39.355 39.355 39.430 -0.075 RESID 25 (N): H 8.962 8.962 8.736 0.226 RESID 26 (I): N 126.350 126.350 124.865 1.485 RESID 26 (I): HA 4.556 4.556 4.457 0.099 RESID 26 (I): CA 58.453 58.453 60.377 -1.924 RESID 26 (I): CB 39.937 39.937 41.012 -1.075 RESID 26 (I): H 9.208 9.208 9.032 0.176 RESID 27 (T): N 122.550 122.550 120.531 2.019 RESID 27 (T): HA 5.144 5.144 4.697 0.447 RESID 27 (T): CA 60.949 60.949 61.455 -0.506 RESID 27 (T): CB 69.931 69.931 69.097 0.835 RESID 27 (T): H 8.652 8.652 8.538 0.114 RESID 28 (A): N 129.260 129.260 129.248 0.012 RESID 28 (A): HA 4.670 4.670 4.516 0.154 RESID 28 (A): CA 50.234 50.234 49.897 0.337 RESID 28 (A): CB 23.241 23.241 22.163 1.078 RESID 28 (A): H 8.965 8.965 8.886 0.079 RESID 29 (R): N 120.870 120.870 118.839 2.031 RESID 29 (R): HA 4.349 4.349 4.853 -0.504 RESID 29 (R): CA 55.038 55.038 54.260 0.778 RESID 29 (R): CB 31.464 31.464 32.999 -1.535 RESID 29 (R): H 8.248 8.248 8.593 -0.345 RESID 30 (I): N 122.830 122.830 121.307 1.523 RESID 30 (I): HA 3.516 3.516 4.267 -0.751 RESID 30 (I): CA 62.839 62.839 61.774 1.065 RESID 30 (I): CB 38.299 38.299 37.410 0.889 RESID 30 (I): H 8.173 8.173 8.651 -0.478 RESID 31 (G): N 114.180 114.180 114.386 -0.206 RESID 31 (G): CA 44.793 44.793 45.172 -0.379 RESID 31 (G): H 9.525 9.525 9.166 0.359 RESID 32 (E): N 120.550 120.550 121.334 -0.784 RESID 32 (E): HA 4.779 4.779 4.762 0.017 RESID 32 (E): CA 55.223 55.223 52.654 2.569 RESID 32 (E): CB 29.952 29.952 31.608 -1.656 RESID 32 (E): H 7.634 7.634 7.571 0.063 RESID 33 (P): HA 4.563 4.563 5.083 -0.520 RESID 33 (P): CA 61.941 61.941 62.422 -0.481 RESID 33 (P): CB 32.900 32.900 32.202 0.698 RESID 34 (L): N 121.680 121.680 127.015 -5.335 RESID 34 (L): HA 4.528 4.528 4.731 -0.203 RESID 34 (L): CA 54.176 54.176 54.237 -0.061 RESID 34 (L): CB 47.317 47.317 45.842 1.475 RESID 34 (L): H 8.519 8.519 7.977 0.542 RESID 35 (V): N 124.430 124.430 122.529 1.901 RESID 35 (V): HA 5.000 5.000 4.961 0.039 RESID 35 (V): CA 60.407 60.407 61.348 -0.941 RESID 35 (V): CB 33.515 33.515 32.503 1.012 RESID 35 (V): H 8.066 8.066 8.404 -0.338 RESID 36 (L): N 126.670 126.670 129.072 -2.402 RESID 36 (L): HA 4.390 4.390 4.700 -0.310 RESID 36 (L): CA 52.162 52.162 53.390 -1.228 RESID 36 (L): H 8.883 8.883 8.822 0.061 RESID 37 (K): N 121.220 121.220 121.613 -0.393 RESID 37 (K): HA 4.536 4.536 4.891 -0.355 RESID 37 (K): CA 56.666 56.666 55.853 0.813 RESID 37 (K): CB 33.609 33.609 33.027 0.582 RESID 37 (K): H 8.399 8.399 8.391 0.008 RESID 38 (C): N 126.370 126.370 125.173 1.197 RESID 38 (C): HA 4.693 4.693 4.791 -0.098 RESID 38 (C): CA 56.433 56.433 58.441 -2.008 RESID 38 (C): CB 44.031 44.031 28.140 15.891 RESID 38 (C): H 8.878 8.878 8.811 0.067 RESID 39 (K): N 126.170 126.170 127.259 -1.089 RESID 39 (K): HA 3.894 3.894 4.448 -0.554 RESID 39 (K): CA 58.617 58.617 56.124 2.493 RESID 39 (K): CB 31.967 31.967 33.755 -1.788 RESID 39 (K): H 7.686 7.686 8.571 -0.885 RESID 40 (G): N 108.770 108.770 107.723 1.047 RESID 40 (G): CA 45.092 45.092 45.568 -0.476 RESID 40 (G): H 8.228 8.228 8.366 -0.138 RESID 41 (A): N 122.190 122.190 125.069 -2.879 RESID 41 (A): HA 4.342 4.342 4.693 -0.351 RESID 41 (A): CA 49.967 49.967 50.949 -0.982 RESID 41 (A): CB 17.899 17.899 18.658 -0.759 RESID 41 (A): H 7.403 7.403 8.181 -0.778 RESID 42 (P): HA 4.524 4.524 4.556 -0.032 RESID 42 (P): CA 62.939 62.939 62.007 0.932 RESID 42 (P): CB 32.739 32.739 32.652 0.087 RESID 43 (K): N 118.900 118.900 119.959 -1.059 RESID 43 (K): HA 4.108 4.108 4.275 -0.167 RESID 43 (K): CA 57.869 57.869 56.497 1.372 RESID 43 (K): CB 33.223 33.223 30.730 2.493 RESID 43 (K): H 8.447 8.447 8.471 -0.024 RESID 44 (K): N 115.950 115.950 120.648 -4.698 RESID 44 (K): HA 4.621 4.621 4.633 -0.012 RESID 44 (K): CA 52.986 52.986 53.649 -0.663 RESID 44 (K): H 7.377 7.377 7.666 -0.289 RESID 46 (P): CB 34.657 34.657 32.130 2.527 RESID 47 (Q): HA 4.358 4.358 4.529 -0.171 RESID 47 (Q): CA 55.007 55.007 54.419 0.588 RESID 47 (Q): CB 32.700 32.700 30.395 2.305 RESID 48 (R): N 125.070 125.070 119.846 5.224 RESID 48 (R): HA 4.114 4.114 4.201 -0.087 RESID 48 (R): CA 45.590 45.590 56.540 -10.950 RESID 48 (R): CB 29.500 29.500 30.709 -1.209 RESID 48 (R): H 9.071 9.071 8.629 0.442 RESID 49 (L): N 121.150 121.150 125.712 -4.562 RESID 49 (L): HA 5.265 5.265 4.685 0.580 RESID 49 (L): CA 54.309 54.309 53.794 0.515 RESID 49 (L): CB 44.848 44.848 44.059 0.789 RESID 49 (L): H 7.798 7.798 8.227 -0.429 RESID 50 (E): N 120.200 120.200 127.974 -7.774 RESID 50 (E): HA 4.735 4.735 4.338 0.397 RESID 50 (E): CA 55.947 55.947 55.942 0.005 RESID 50 (E): CB 34.237 34.237 28.427 5.810 RESID 50 (E): H 8.380 8.380 8.823 -0.443 RESID 51 (W): N 125.560 125.560 126.443 -0.883 RESID 51 (W): HA 5.502 5.502 4.309 1.193 RESID 51 (W): CA 56.720 56.720 59.943 -3.223 RESID 51 (W): CB 32.520 32.520 30.053 2.467 RESID 51 (W): H 9.161 9.161 8.304 0.857 RESID 52 (K): N 120.150 120.150 123.779 -3.629 RESID 52 (K): HA 5.572 5.572 4.830 0.742 RESID 52 (K): CA 54.956 54.956 54.784 0.172 RESID 52 (K): CB 36.900 36.900 36.973 -0.073 RESID 52 (K): H 9.775 9.775 7.617 2.158 RESID 53 (L): N 122.450 122.450 114.410 8.040 RESID 53 (L): HA 5.366 5.366 4.812 0.554 RESID 53 (L): CA 54.321 54.321 53.682 0.639 RESID 53 (L): H 9.238 9.238 7.755 1.483 RESID 54 (N): N 123.200 123.200 118.988 4.212 RESID 54 (N): HA 4.777 4.777 4.941 -0.164 RESID 54 (N): CA 53.941 53.941 52.899 1.042 RESID 54 (N): H 8.913 8.913 8.766 0.147 RESID 55 (T): N 112.570 112.570 116.854 -4.284 RESID 55 (T): HA 5.063 5.063 4.636 0.427 RESID 55 (T): CA 68.927 68.927 60.664 8.263 RESID 55 (T): H 8.074 8.074 8.005 0.069 RESID 56 (G): N 108.640 108.640 109.163 -0.523 RESID 56 (G): CA 47.301 47.301 45.332 1.969 RESID 56 (G): H 7.982 7.982 8.743 -0.761 RESID 57 (R): N 116.810 116.810 121.169 -4.359 RESID 57 (R): H 7.955 7.955 8.289 -0.334 RESID 58 (T): N 108.470 108.470 111.552 -3.082 RESID 58 (T): HA 4.495 4.495 4.191 0.304 RESID 58 (T): CA 61.154 61.154 63.194 -2.039 RESID 58 (T): CB 70.200 70.200 67.454 2.746 RESID 58 (T): H 7.284 7.284 8.187 -0.903 RESID 59 (E): HA 4.106 4.106 4.557 -0.451 RESID 59 (E): CA 57.300 57.300 56.721 0.579 RESID 60 (A): N 120.840 120.840 121.413 -0.573 RESID 60 (A): HA 4.069 4.069 4.839 -0.770 RESID 60 (A): CA 51.691 51.691 51.592 0.099 RESID 60 (A): CB 19.620 19.620 19.561 0.059 RESID 60 (A): H 7.887 7.887 8.341 -0.454 RESID 61 (W): N 118.780 118.780 120.748 -1.968 RESID 61 (W): HA 4.101 4.101 5.027 -0.926 RESID 61 (W): CA 58.270 58.270 57.207 1.063 RESID 61 (W): CB 29.459 29.459 30.157 -0.698 RESID 61 (W): H 7.621 7.621 7.786 -0.165 RESID 62 (K): N 124.070 124.070 125.755 -1.685 RESID 62 (K): HA 4.805 4.805 3.996 0.809 RESID 62 (K): CA 54.102 54.102 55.184 -1.082 RESID 62 (K): CB 33.024 33.024 35.366 -2.342 RESID 62 (K): H 9.201 9.201 8.365 0.836 RESID 63 (V): N 120.380 120.380 123.309 -2.929 RESID 63 (V): HA 5.031 5.031 3.873 1.158 RESID 63 (V): CA 60.337 60.337 61.888 -1.551 RESID 63 (V): CB 33.710 33.710 31.933 1.777 RESID 63 (V): H 9.268 9.268 8.051 1.217 RESID 64 (L): HA 4.650 4.650 4.335 0.315 RESID 64 (L): CA 53.976 53.976 53.368 0.608 RESID 64 (L): CB 43.868 43.868 43.277 0.591 RESID 65 (S): N 117.960 117.960 114.688 3.272 RESID 65 (S): HA 5.092 5.092 4.850 0.242 RESID 65 (S): CA 55.790 55.790 54.824 0.966 RESID 65 (S): CB 64.408 64.408 65.112 -0.704 RESID 65 (S): H 8.654 8.654 8.120 0.534 RESID 66 (P): HA 4.349 4.349 4.406 -0.057 RESID 66 (P): CA 64.551 64.551 64.016 0.535 RESID 67 (Q): N 116.960 116.960 118.548 -1.588 RESID 67 (Q): HA 4.334 4.334 4.550 -0.216 RESID 67 (Q): CA 56.604 56.604 55.190 1.414 RESID 67 (Q): CB 28.733 28.733 29.428 -0.695 RESID 67 (Q): H 8.212 8.212 7.628 0.584 RESID 68 (G): N 108.700 108.700 106.815 1.885 RESID 68 (G): CA 45.764 45.764 45.036 0.728 RESID 68 (G): H 8.069 8.069 7.599 0.470 RESID 69 (G): N 109.370 109.370 108.329 1.041 RESID 69 (G): CA 45.053 45.053 44.922 0.131 RESID 69 (G): H 8.354 8.354 8.621 -0.267 RESID 70 (G): N 109.700 109.700 108.066 1.634 RESID 70 (G): CA 45.078 45.078 44.772 0.306 RESID 70 (G): H 8.428 8.428 7.836 0.592 RESID 71 (P): HA 4.360 4.360 4.296 0.064 RESID 71 (P): CA 64.324 64.324 64.425 -0.101 RESID 71 (P): CB 32.100 32.100 32.004 0.096 RESID 72 (W): N 118.420 118.420 120.274 -1.854 RESID 72 (W): HA 4.398 4.398 4.337 0.061 RESID 72 (W): CA 59.360 59.360 61.793 -2.433 RESID 72 (W): CB 28.669 28.669 29.651 -0.983 RESID 72 (W): H 8.204 8.204 7.813 0.391 RESID 73 (D): N 119.400 119.400 119.425 -0.025 RESID 73 (D): HA 4.425 4.425 4.752 -0.327 RESID 73 (D): CA 57.046 57.046 56.410 0.636 RESID 73 (D): CB 40.621 40.621 41.007 -0.386 RESID 73 (D): H 7.686 7.686 7.968 -0.282 RESID 74 (S): N 110.610 110.610 114.568 -3.958 RESID 74 (S): HA 4.250 4.250 4.321 -0.071 RESID 74 (S): CA 59.125 59.125 59.955 -0.830 RESID 74 (S): H 7.563 7.563 7.758 -0.195 RESID 75 (V): N 119.230 119.230 119.812 -0.582 RESID 75 (V): HA 3.799 3.799 4.049 -0.250 RESID 75 (V): CA 63.657 63.657 62.293 1.364 RESID 75 (V): H 7.740 7.740 7.324 0.416 RESID 76 (A): N 120.240 120.240 120.388 -0.148 RESID 76 (A): CA 51.869 51.869 49.921 1.948 RESID 76 (A): H 7.994 7.994 7.823 0.171 RESID 77 (R): N 119.730 119.730 120.964 -1.234 RESID 77 (R): HA 4.912 4.912 4.774 0.138 RESID 77 (R): CA 51.681 51.681 53.638 -1.957 RESID 77 (R): CB 20.705 20.705 33.178 -12.473 RESID 77 (R): H 8.796 8.796 8.559 0.237 RESID 78 (V): N 123.460 123.460 124.848 -1.388 RESID 78 (V): HA 4.351 4.351 4.779 -0.428 RESID 78 (V): CA 62.220 62.220 61.801 0.419 RESID 78 (V): H 8.583 8.583 8.543 0.040 RESID 79 (L): N 128.990 128.990 130.235 -1.245 RESID 79 (L): CA 53.812 53.812 52.147 1.665 RESID 79 (L): H 9.319 9.319 8.995 0.324 RESID 80 (P): HA 4.397 4.397 4.315 0.082 RESID 80 (P): CA 63.511 63.511 65.004 -1.493 RESID 80 (P): CB 31.700 31.700 31.765 -0.065 RESID 81 (N): N 109.840 109.840 113.685 -3.845 RESID 81 (N): HA 4.573 4.573 4.655 -0.082 RESID 81 (N): CA 52.165 52.165 52.848 -0.683 RESID 81 (N): CB 37.200 37.200 37.971 -0.771 RESID 81 (N): H 7.297 7.297 8.100 -0.803 RESID 82 (G): N 108.850 108.850 108.161 0.689 RESID 82 (G): CA 45.755 45.755 45.170 0.585 RESID 82 (G): H 8.579 8.579 8.429 0.150 RESID 83 (S): N 115.150 115.150 116.648 -1.498 RESID 83 (S): HA 4.824 4.824 5.348 -0.524 RESID 83 (S): CA 60.327 60.327 58.296 2.031 RESID 83 (S): H 7.775 7.775 7.901 -0.126 RESID 84 (L): N 123.650 123.650 126.835 -3.185 RESID 84 (L): HA 4.279 4.279 4.990 -0.711 RESID 84 (L): CA 53.621 53.621 53.934 -0.313 RESID 84 (L): CB 42.079 42.079 44.099 -2.021 RESID 84 (L): H 8.781 8.781 9.165 -0.384 RESID 85 (F): N 126.120 126.120 128.155 -2.035 RESID 85 (F): HA 5.368 5.368 5.325 0.043 RESID 85 (F): CA 54.193 54.193 55.079 -0.886 RESID 85 (F): CB 46.443 46.443 41.957 4.486 RESID 85 (F): H 8.991 8.991 9.482 -0.491 RESID 86 (L): N 129.500 129.500 128.765 0.735 RESID 86 (L): CA 54.164 54.164 51.451 2.713 RESID 86 (L): H 8.682 8.682 8.532 0.150 RESID 87 (P): HA 3.409 3.409 3.859 -0.450 RESID 87 (P): CA 64.101 64.101 64.302 -0.201 RESID 87 (P): CB 32.044 32.044 31.797 0.247 RESID 88 (A): N 115.010 115.010 117.593 -2.583 RESID 88 (A): HA 3.608 3.608 4.359 -0.751 RESID 88 (A): CA 51.627 51.627 51.389 0.238 RESID 88 (A): CB 18.900 18.900 20.452 -1.552 RESID 88 (A): H 7.151 7.151 7.492 -0.341 RESID 89 (V): N 124.890 124.890 125.150 -0.260 RESID 89 (V): HA 3.793 3.793 4.313 -0.520 RESID 89 (V): CA 64.159 64.159 62.339 1.820 RESID 89 (V): CB 31.904 31.904 32.324 -0.420 RESID 89 (V): H 8.066 8.066 8.170 -0.104 RESID 90 (G): N 116.780 116.780 115.413 1.367 RESID 90 (G): CA 43.493 43.493 44.951 -1.458 RESID 90 (G): H 9.715 9.715 9.492 0.223 RESID 91 (I): N 118.490 118.490 115.113 3.377 RESID 91 (I): HA 3.802 3.802 4.564 -0.762 RESID 91 (I): CA 63.781 63.781 62.204 1.577 RESID 91 (I): CB 38.400 38.400 39.137 -0.737 RESID 91 (I): H 8.596 8.596 8.055 0.541 RESID 92 (Q): N 116.720 116.720 121.143 -4.423 RESID 92 (Q): CA 57.231 57.231 58.131 -0.900 RESID 92 (Q): H 8.682 8.682 8.459 0.223 RESID 93 (D): N 115.890 115.890 115.115 0.775 RESID 93 (D): HA 4.631 4.631 4.857 -0.226 RESID 93 (D): CA 55.709 55.709 53.383 2.325 RESID 93 (D): CB 41.900 41.900 39.884 2.016 RESID 93 (D): H 7.644 7.644 8.415 -0.771 RESID 94 (E): N 112.880 112.880 120.292 -7.412 RESID 94 (E): HA 4.091 4.091 4.225 -0.134 RESID 94 (E): CA 57.726 57.726 56.358 1.368 RESID 94 (E): CB 30.544 30.544 29.963 0.581 RESID 94 (E): H 6.666 6.666 7.236 -0.570 RESID 95 (G): N 109.750 109.750 111.319 -1.569 RESID 95 (G): CA 45.059 45.059 44.999 0.060 RESID 95 (G): H 8.024 8.024 7.644 0.380 RESID 96 (I): N 119.990 119.990 120.280 -0.290 RESID 96 (I): HA 5.361 5.361 4.973 0.388 RESID 96 (I): CA 59.635 59.635 60.069 -0.434 RESID 96 (I): CB 40.300 40.300 38.059 2.241 RESID 96 (I): H 7.658 7.658 7.585 0.073 RESID 97 (F): N 124.050 124.050 127.475 -3.425 RESID 97 (F): HA 5.312 5.312 4.538 0.774 RESID 97 (F): CA 56.466 56.466 56.783 -0.317 RESID 97 (F): CB 43.544 43.544 40.466 3.078 RESID 97 (F): H 9.194 9.194 8.943 0.251 RESID 98 (R): HA 5.742 5.742 5.249 0.493 RESID 98 (R): CA 54.501 54.501 55.005 -0.504 RESID 98 (R): CB 35.283 35.283 32.407 2.876 RESID 99 (C): N 121.320 121.320 125.773 -4.453 RESID 99 (C): HA 4.905 4.905 4.333 0.572 RESID 99 (C): CA 54.199 54.199 59.903 -5.704 RESID 99 (C): H 8.625 8.625 8.942 -0.317 RESID 100 (Q): N 127.220 127.220 124.251 2.969 RESID 100 (Q): CA 54.842 54.842 54.710 0.132 RESID 100 (Q): CB 31.600 31.600 32.578 -0.978 RESID 100 (Q): H 8.390 8.390 7.773 0.617 RESID 101 (A): N 126.770 126.770 123.424 3.346 RESID 101 (A): HA 4.275 4.275 4.541 -0.266 RESID 101 (A): CA 50.552 50.552 50.672 -0.120 RESID 101 (A): CB 22.877 22.877 22.141 0.736 RESID 101 (A): H 8.623 8.623 8.350 0.273 RESID 102 (M): N 119.560 119.560 119.566 -0.006 RESID 102 (M): HA 4.959 4.959 5.269 -0.310 RESID 102 (M): CA 54.225 54.225 53.705 0.520 RESID 102 (M): H 8.085 8.085 7.967 0.118 RESID 103 (N): N 122.280 122.280 123.203 -0.923 RESID 103 (N): HA 4.856 4.856 4.780 0.076 RESID 103 (N): CA 51.585 51.585 51.742 -0.157 RESID 103 (N): CB 39.479 39.479 40.874 -1.395 RESID 103 (N): H 8.370 8.370 8.504 -0.134 RESID 104 (R): HA 4.110 4.110 4.182 -0.072 RESID 104 (R): CA 58.633 58.633 58.426 0.207 RESID 104 (R): CB 29.675 29.675 29.658 0.017 RESID 105 (N): N 115.430 115.430 115.341 0.089 RESID 105 (N): HA 4.787 4.787 4.716 0.071 RESID 105 (N): CA 52.846 52.846 53.109 -0.263 RESID 105 (N): CB 38.800 38.800 38.819 -0.019 RESID 105 (N): H 7.922 7.922 8.290 -0.368 RESID 106 (G): N 107.550 107.550 108.457 -0.907 RESID 106 (G): CA 45.920 45.920 45.380 0.540 RESID 106 (G): H 8.036 8.036 7.905 0.131 RESID 107 (K): N 119.970 119.970 122.750 -2.780 RESID 107 (K): CA 55.010 55.010 55.512 -0.502 RESID 107 (K): H 7.716 7.716 7.700 0.016 RESID 108 (E): N 125.660 125.660 123.607 2.053 RESID 108 (E): HA 4.990 4.990 5.171 -0.181 RESID 108 (E): CA 55.524 55.524 54.890 0.634 RESID 108 (E): CB 32.080 32.080 32.209 -0.129 RESID 108 (E): H 8.706 8.706 8.555 0.151 RESID 109 (T): N 121.300 121.300 112.795 8.505 RESID 109 (T): HA 4.485 4.485 4.412 0.073 RESID 109 (T): CA 62.448 62.448 61.740 0.708 RESID 109 (T): CB 70.670 70.670 70.710 -0.040 RESID 109 (T): H 9.059 9.059 8.271 0.788 RESID 110 (K): N 127.017 127.017 128.246 -1.229 RESID 110 (K): CA 55.463 55.463 55.657 -0.194 RESID 110 (K): H 8.776 8.776 8.475 0.301 RESID 111 (S): HA 4.628 4.628 4.524 0.104 RESID 111 (S): CA 65.621 65.621 57.526 8.095 RESID 112 (N): HA 4.532 4.532 5.667 -1.135 RESID 112 (N): CA 56.368 56.368 52.503 3.865 RESID 113 (Y): N 121.350 121.350 123.224 -1.874 RESID 113 (Y): HA 5.596 5.596 4.764 0.832 RESID 113 (Y): CA 56.721 56.721 57.290 -0.569 RESID 113 (Y): H 9.582 9.582 9.324 0.258 RESID 114 (R): HA 5.263 5.263 4.801 0.462 RESID 114 (R): CA 53.811 53.811 54.010 -0.199 RESID 115 (V): N 128.860 128.860 126.647 2.213 RESID 115 (V): CA 62.112 62.112 61.818 0.294 RESID 115 (V): CB 33.829 33.829 31.675 2.154 RESID 115 (V): H 9.299 9.299 8.144 1.155 RESID 116 (R): N 128.100 128.100 127.760 0.340 RESID 116 (R): HA 4.945 4.945 4.778 0.167 RESID 116 (R): CA 54.221 54.221 53.465 0.756 RESID 116 (R): CB 34.017 34.017 33.397 0.620 RESID 116 (R): H 8.728 8.728 9.161 -0.433 RESID 117 (V): N 120.340 120.340 122.160 -1.820 RESID 117 (V): HA 5.019 5.019 4.721 0.298 RESID 117 (V): CA 60.524 60.524 60.495 0.029 RESID 117 (V): CB 32.645 32.645 32.781 -0.136 RESID 117 (V): H 9.226 9.226 7.993 1.233 RESID 118 (Y): N 122.880 122.880 120.837 2.043 RESID 118 (Y): HA 4.750 4.750 4.248 0.502 RESID 118 (Y): CA 56.857 56.857 61.010 -4.153 RESID 118 (Y): CB 41.091 41.091 38.552 2.539 RESID 118 (Y): H 8.668 8.668 7.740 0.928 RESID 119 (Q): N 121.740 121.740 118.368 3.372 RESID 119 (Q): HA 4.348 4.348 4.538 -0.190 RESID 119 (Q): CA 54.957 54.957 55.074 -0.117 RESID 119 (Q): CB 30.303 30.303 28.747 1.556 RESID 119 (Q): H 8.351 8.351 8.108 0.243 RESID 120 (I): N 123.720 123.720 120.934 2.786 RESID 120 (I): H 8.034 8.034 8.197 -0.163 N HA C CA CB H RESID 25 (N): 3.173 -0.026 ----- 0.776 -0.075 0.226 RESID 26 (I): 1.485 0.099 ----- -1.924 -1.075 0.176 RESID 27 (T): 2.019 0.447 ----- -0.506 0.835 0.114 RESID 28 (A): 0.012 0.154 ----- 0.337 1.078 0.079 RESID 29 (R): 2.031 -0.504 ----- 0.778 -1.535 -0.345 RESID 30 (I): 1.523 -0.751 ----- 1.065 0.889 -0.478 RESID 31 (G): -0.206 ----- ----- -0.379 ----- 0.359 RESID 32 (E): -0.784 0.017 ----- 2.569 -1.656 0.063 RESID 33 (P): ----- -0.520 ----- -0.481 0.698 ----- RESID 34 (L): -5.335 -0.203 ----- -0.061 1.475 0.542 RESID 35 (V): 1.901 0.039 ----- -0.941 1.012 -0.338 RESID 36 (L): -2.402 -0.310 ----- -1.228 ----- 0.061 RESID 37 (K): -0.393 -0.355 ----- 0.813 0.582 0.008 RESID 38 (C): 1.197 -0.098 ----- -2.008 15.891 0.067 RESID 39 (K): -1.089 -0.554 ----- 2.493 -1.788 -0.885 RESID 40 (G): 1.047 ----- ----- -0.476 ----- -0.138 RESID 41 (A): -2.879 -0.351 ----- -0.982 -0.759 -0.778 RESID 42 (P): ----- -0.032 ----- 0.932 0.087 ----- RESID 43 (K): -1.059 -0.167 ----- 1.372 2.493 -0.024 RESID 44 (K): -4.698 -0.012 ----- -0.663 ----- -0.289 RESID 46 (P): ----- ----- ----- ----- 2.527 ----- RESID 47 (Q): ----- -0.171 ----- 0.588 2.305 ----- RESID 48 (R): 5.224 -0.087 ----- -10.950 -1.209 0.442 RESID 49 (L): -4.562 0.580 ----- 0.515 0.789 -0.429 RESID 50 (E): -7.774 0.397 ----- 0.005 5.810 -0.443 RESID 51 (W): -0.883 1.193 ----- -3.223 2.467 0.857 RESID 52 (K): -3.629 0.742 ----- 0.172 -0.073 2.158 RESID 53 (L): 8.040 0.554 ----- 0.639 ----- 1.483 RESID 54 (N): 4.212 -0.164 ----- 1.042 ----- 0.147 RESID 55 (T): -4.284 0.427 ----- 8.263 ----- 0.069 RESID 56 (G): -0.523 ----- ----- 1.969 ----- -0.761 RESID 57 (R): -4.359 ----- ----- ----- ----- -0.334 RESID 58 (T): -3.082 0.304 ----- -2.039 2.746 -0.903 RESID 59 (E): ----- -0.451 ----- 0.579 ----- ----- RESID 60 (A): -0.573 -0.770 ----- 0.099 0.059 -0.454 RESID 61 (W): -1.968 -0.926 ----- 1.063 -0.698 -0.165 RESID 62 (K): -1.685 0.809 ----- -1.082 -2.342 0.836 RESID 63 (V): -2.929 1.158 ----- -1.551 1.777 1.217 RESID 64 (L): ----- 0.315 ----- 0.608 0.591 ----- RESID 65 (S): 3.272 0.242 ----- 0.966 -0.704 0.534 RESID 66 (P): ----- -0.057 ----- 0.535 ----- ----- RESID 67 (Q): -1.588 -0.216 ----- 1.414 -0.695 0.584 RESID 68 (G): 1.885 ----- ----- 0.728 ----- 0.470 RESID 69 (G): 1.041 ----- ----- 0.131 ----- -0.267 RESID 70 (G): 1.634 ----- ----- 0.306 ----- 0.592 RESID 71 (P): ----- 0.064 ----- -0.101 0.096 ----- RESID 72 (W): -1.854 0.061 ----- -2.433 -0.983 0.391 RESID 73 (D): -0.025 -0.327 ----- 0.636 -0.386 -0.282 RESID 74 (S): -3.958 -0.071 ----- -0.830 ----- -0.195 RESID 75 (V): -0.582 -0.250 ----- 1.364 ----- 0.416 RESID 76 (A): -0.148 ----- ----- 1.948 ----- 0.171 RESID 77 (R): -1.234 0.138 ----- -1.957 -12.473 0.237 RESID 78 (V): -1.388 -0.428 ----- 0.419 ----- 0.040 RESID 79 (L): -1.245 ----- ----- 1.665 ----- 0.324 RESID 80 (P): ----- 0.082 ----- -1.493 -0.065 ----- RESID 81 (N): -3.845 -0.082 ----- -0.683 -0.771 -0.803 RESID 82 (G): 0.689 ----- ----- 0.585 ----- 0.150 RESID 83 (S): -1.498 -0.524 ----- 2.031 ----- -0.126 RESID 84 (L): -3.185 -0.711 ----- -0.313 -2.021 -0.384 RESID 85 (F): -2.035 0.043 ----- -0.886 4.486 -0.491 RESID 86 (L): 0.735 ----- ----- 2.713 ----- 0.150 RESID 87 (P): ----- -0.450 ----- -0.201 0.247 ----- RESID 88 (A): -2.583 -0.751 ----- 0.238 -1.552 -0.341 RESID 89 (V): -0.260 -0.520 ----- 1.820 -0.420 -0.104 RESID 90 (G): 1.367 ----- ----- -1.458 ----- 0.223 RESID 91 (I): 3.377 -0.762 ----- 1.577 -0.737 0.541 RESID 92 (Q): -4.423 ----- ----- -0.900 ----- 0.223 RESID 93 (D): 0.775 -0.226 ----- 2.325 2.016 -0.771 RESID 94 (E): -7.412 -0.134 ----- 1.368 0.581 -0.570 RESID 95 (G): -1.569 ----- ----- 0.060 ----- 0.380 RESID 96 (I): -0.290 0.388 ----- -0.434 2.241 0.073 RESID 97 (F): -3.425 0.774 ----- -0.317 3.078 0.251 RESID 98 (R): ----- 0.493 ----- -0.504 2.876 ----- RESID 99 (C): -4.453 0.572 ----- -5.704 ----- -0.317 RESID 100 (Q): 2.969 ----- ----- 0.132 -0.978 0.617 RESID 101 (A): 3.346 -0.266 ----- -0.120 0.736 0.273 RESID 102 (M): -0.006 -0.310 ----- 0.520 ----- 0.118 RESID 103 (N): -0.923 0.076 ----- -0.157 -1.395 -0.134 RESID 104 (R): ----- -0.072 ----- 0.207 0.017 ----- RESID 105 (N): 0.089 0.071 ----- -0.263 -0.019 -0.368 RESID 106 (G): -0.907 ----- ----- 0.540 ----- 0.131 RESID 107 (K): -2.780 ----- ----- -0.502 ----- 0.016 RESID 108 (E): 2.053 -0.181 ----- 0.634 -0.129 0.151 RESID 109 (T): 8.505 0.073 ----- 0.708 -0.040 0.788 RESID 110 (K): -1.229 ----- ----- -0.194 ----- 0.301 RESID 111 (S): ----- 0.104 ----- 8.095 ----- ----- RESID 112 (N): ----- -1.135 ----- 3.865 ----- ----- RESID 113 (Y): -1.874 0.832 ----- -0.569 ----- 0.258 RESID 114 (R): ----- 0.462 ----- -0.199 ----- ----- RESID 115 (V): 2.213 ----- ----- 0.294 2.154 1.155 RESID 116 (R): 0.340 0.167 ----- 0.756 0.620 -0.433 RESID 117 (V): -1.820 0.298 ----- 0.029 -0.136 1.233 RESID 118 (Y): 2.043 0.502 ----- -4.153 2.539 0.928 RESID 119 (Q): 3.372 -0.190 ----- -0.117 1.556 0.243 RESID 120 (I): 2.786 ----- ----- ----- ----- -0.163 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 81 Average Difference: 0.457 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 93 Average Difference: -0.015 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.161 ppm Count: 93 Average Difference: -0.141 +/- 2.168 ppm DATA CS_STAT_INFO CB RMS: 3.074 ppm Count: 61 Average Difference: -0.540 +/- 3.051 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 81 Average Difference: -0.104 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (Q): N 121.380 121.380 120.826 0.554 RESID 24 (Q): HA 4.494 4.494 4.354 0.140 RESID 24 (Q): CA 54.966 54.966 54.547 0.419 RESID 24 (Q): CB 30.135 30.135 29.525 0.610 RESID 24 (Q): H 8.313 8.313 8.284 0.029 RESID 25 (N): N 125.370 125.370 122.173 3.197 RESID 25 (N): HA 5.370 5.370 5.132 0.238 RESID 25 (N): CA 53.735 53.735 53.284 0.451 RESID 25 (N): CB 39.355 39.355 39.149 0.206 RESID 25 (N): H 8.962 8.962 8.736 0.226 RESID 26 (I): N 126.350 126.350 126.208 0.142 RESID 26 (I): HA 4.556 4.556 4.433 0.123 RESID 26 (I): CA 58.453 58.453 60.432 -1.979 RESID 26 (I): CB 39.937 39.937 40.965 -1.028 RESID 26 (I): H 9.208 9.208 9.057 0.151 RESID 27 (T): N 122.550 122.550 121.252 1.298 RESID 27 (T): HA 5.144 5.144 4.944 0.200 RESID 27 (T): CA 60.949 60.949 60.956 -0.007 RESID 27 (T): CB 69.931 69.931 69.118 0.813 RESID 27 (T): H 8.652 8.652 8.406 0.246 RESID 28 (A): N 129.260 129.260 128.005 1.255 RESID 28 (A): HA 4.670 4.670 4.727 -0.057 RESID 28 (A): CA 50.234 50.234 49.954 0.280 RESID 28 (A): CB 23.241 23.241 22.284 0.957 RESID 28 (A): H 8.965 8.965 8.623 0.342 RESID 29 (R): N 120.870 120.870 119.303 1.567 RESID 29 (R): HA 4.349 4.349 4.830 -0.481 RESID 29 (R): CA 55.038 55.038 54.142 0.896 RESID 29 (R): CB 31.464 31.464 33.870 -2.406 RESID 29 (R): H 8.248 8.248 8.479 -0.231 RESID 30 (I): N 122.830 122.830 121.770 1.060 RESID 30 (I): HA 3.516 3.516 4.694 -1.178 RESID 30 (I): CA 62.839 62.839 61.827 1.012 RESID 30 (I): CB 38.299 38.299 37.234 1.065 RESID 30 (I): H 8.173 8.173 8.699 -0.526 RESID 31 (G): N 114.180 114.180 114.738 -0.558 RESID 31 (G): CA 44.793 44.793 44.818 -0.025 RESID 31 (G): H 9.525 9.525 9.075 0.450 RESID 32 (E): N 120.550 120.550 122.487 -1.937 RESID 32 (E): HA 4.779 4.779 4.775 0.004 RESID 32 (E): CA 55.223 55.223 53.180 2.043 RESID 32 (E): CB 29.952 29.952 31.014 -1.062 RESID 32 (E): H 7.634 7.634 7.715 -0.081 RESID 33 (P): HA 4.563 4.563 5.077 -0.514 RESID 33 (P): CA 61.941 61.941 62.583 -0.642 RESID 33 (P): CB 32.900 32.900 32.654 0.246 RESID 34 (L): N 121.680 121.680 123.800 -2.120 RESID 34 (L): HA 4.528 4.528 4.823 -0.295 RESID 34 (L): CA 54.176 54.176 54.819 -0.643 RESID 34 (L): CB 47.317 47.317 46.755 0.562 RESID 34 (L): H 8.519 8.519 8.730 -0.211 RESID 35 (V): N 124.430 124.430 124.654 -0.224 RESID 35 (V): HA 5.000 5.000 5.177 -0.177 RESID 35 (V): CA 60.407 60.407 61.154 -0.747 RESID 35 (V): CB 33.515 33.515 33.292 0.223 RESID 35 (V): H 8.066 8.066 8.291 -0.225 RESID 36 (L): N 126.670 126.670 129.395 -2.725 RESID 36 (L): HA 4.390 4.390 4.714 -0.324 RESID 36 (L): CA 52.162 52.162 53.503 -1.341 RESID 36 (L): H 8.883 8.883 9.043 -0.160 RESID 37 (K): N 121.220 121.220 120.871 0.349 RESID 37 (K): HA 4.536 4.536 4.835 -0.299 RESID 37 (K): CA 56.666 56.666 56.005 0.660 RESID 37 (K): CB 33.609 33.609 33.872 -0.263 RESID 37 (K): H 8.399 8.399 8.279 0.120 RESID 38 (C): N 126.370 126.370 124.050 2.320 RESID 38 (C): HA 4.693 4.693 5.173 -0.480 RESID 38 (C): CA 56.433 56.433 57.756 -1.323 RESID 38 (C): CB 44.031 44.031 28.033 15.998 RESID 38 (C): H 8.878 8.878 9.018 -0.140 RESID 39 (K): N 126.170 126.170 124.200 1.970 RESID 39 (K): HA 3.894 3.894 4.406 -0.512 RESID 39 (K): CA 58.617 58.617 56.351 2.266 RESID 39 (K): CB 31.967 31.967 30.777 1.190 RESID 39 (K): H 7.686 7.686 8.711 -1.025 RESID 40 (G): N 108.770 108.770 109.876 -1.106 RESID 40 (G): CA 45.092 45.092 45.100 -0.008 RESID 40 (G): H 8.228 8.228 8.195 0.033 RESID 41 (A): N 122.190 122.190 123.113 -0.923 RESID 41 (A): HA 4.342 4.342 4.789 -0.447 RESID 41 (A): CA 49.967 49.967 50.001 -0.034 RESID 41 (A): CB 17.899 17.899 20.277 -2.378 RESID 41 (A): H 7.403 7.403 7.634 -0.231 RESID 42 (P): HA 4.524 4.524 4.630 -0.106 RESID 42 (P): CA 62.939 62.939 61.928 1.011 RESID 42 (P): CB 32.739 32.739 32.767 -0.028 RESID 43 (K): N 118.900 118.900 120.200 -1.300 RESID 43 (K): HA 4.108 4.108 4.268 -0.160 RESID 43 (K): CA 57.869 57.869 56.458 1.411 RESID 43 (K): CB 33.223 33.223 30.771 2.452 RESID 43 (K): H 8.447 8.447 8.525 -0.078 RESID 44 (K): N 115.950 115.950 119.961 -4.011 RESID 44 (K): HA 4.621 4.621 4.633 -0.012 RESID 44 (K): CA 52.986 52.986 53.465 -0.479 RESID 44 (K): H 7.377 7.377 7.738 -0.361 RESID 46 (P): CB 34.657 34.657 31.901 2.756 RESID 47 (Q): HA 4.358 4.358 4.595 -0.237 RESID 47 (Q): CA 55.007 55.007 54.660 0.347 RESID 47 (Q): CB 32.700 32.700 30.799 1.901 RESID 48 (R): N 125.070 125.070 119.686 5.384 RESID 48 (R): HA 4.114 4.114 4.314 -0.200 RESID 48 (R): CA 45.590 45.590 56.219 -10.629 RESID 48 (R): CB 29.500 29.500 30.954 -1.454 RESID 48 (R): H 9.071 9.071 8.550 0.521 RESID 49 (L): N 121.150 121.150 125.443 -4.293 RESID 49 (L): HA 5.265 5.265 4.752 0.513 RESID 49 (L): CA 54.309 54.309 54.135 0.174 RESID 49 (L): CB 44.848 44.848 44.429 0.419 RESID 49 (L): H 7.798 7.798 8.055 -0.257 RESID 50 (E): N 120.200 120.200 127.656 -7.456 RESID 50 (E): HA 4.735 4.735 4.328 0.407 RESID 50 (E): CA 55.947 55.947 55.340 0.607 RESID 50 (E): CB 34.237 34.237 28.455 5.782 RESID 50 (E): H 8.380 8.380 8.338 0.042 RESID 51 (W): N 125.560 125.560 127.449 -1.889 RESID 51 (W): HA 5.502 5.502 4.442 1.060 RESID 51 (W): CA 56.720 56.720 59.958 -3.238 RESID 51 (W): CB 32.520 32.520 30.037 2.483 RESID 51 (W): H 9.161 9.161 7.990 1.171 RESID 52 (K): N 120.150 120.150 123.976 -3.826 RESID 52 (K): HA 5.572 5.572 5.048 0.524 RESID 52 (K): CA 54.956 54.956 54.746 0.210 RESID 52 (K): CB 36.900 36.900 37.158 -0.258 RESID 52 (K): H 9.775 9.775 7.772 2.003 RESID 53 (L): N 122.450 122.450 113.356 9.094 RESID 53 (L): HA 5.366 5.366 4.715 0.651 RESID 53 (L): CA 54.321 54.321 54.210 0.111 RESID 53 (L): H 9.238 9.238 7.800 1.438 RESID 54 (N): N 123.200 123.200 119.706 3.494 RESID 54 (N): HA 4.777 4.777 4.934 -0.157 RESID 54 (N): CA 53.941 53.941 52.782 1.159 RESID 54 (N): H 8.913 8.913 8.922 -0.009 RESID 55 (T): N 112.570 112.570 118.288 -5.718 RESID 55 (T): HA 5.063 5.063 4.578 0.485 RESID 55 (T): CA 68.927 68.927 60.394 8.533 RESID 55 (T): H 8.074 8.074 7.933 0.141 RESID 56 (G): N 108.640 108.640 108.912 -0.272 RESID 56 (G): CA 47.301 47.301 46.172 1.129 RESID 56 (G): H 7.982 7.982 8.542 -0.560 RESID 57 (R): N 116.810 116.810 120.162 -3.352 RESID 57 (R): H 7.955 7.955 7.920 0.035 RESID 58 (T): N 108.470 108.470 112.524 -4.054 RESID 58 (T): HA 4.495 4.495 4.241 0.254 RESID 58 (T): CA 61.154 61.154 63.100 -1.946 RESID 58 (T): CB 70.200 70.200 67.847 2.353 RESID 58 (T): H 7.284 7.284 8.097 -0.813 RESID 59 (E): HA 4.106 4.106 4.482 -0.376 RESID 59 (E): CA 57.300 57.300 57.746 -0.446 RESID 60 (A): N 120.840 120.840 123.548 -2.708 RESID 60 (A): HA 4.069 4.069 4.453 -0.384 RESID 60 (A): CA 51.691 51.691 51.533 0.158 RESID 60 (A): CB 19.620 19.620 17.946 1.674 RESID 60 (A): H 7.887 7.887 8.346 -0.459 RESID 61 (W): N 118.780 118.780 124.302 -5.522 RESID 61 (W): HA 4.101 4.101 4.640 -0.539 RESID 61 (W): CA 58.270 58.270 56.080 2.190 RESID 61 (W): CB 29.459 29.459 31.319 -1.860 RESID 61 (W): H 7.621 7.621 7.679 -0.058 RESID 62 (K): N 124.070 124.070 127.546 -3.476 RESID 62 (K): HA 4.805 4.805 3.916 0.889 RESID 62 (K): CA 54.102 54.102 55.481 -1.379 RESID 62 (K): CB 33.024 33.024 34.496 -1.472 RESID 62 (K): H 9.201 9.201 7.989 1.212 RESID 63 (V): N 120.380 120.380 123.533 -3.153 RESID 63 (V): HA 5.031 5.031 3.967 1.064 RESID 63 (V): CA 60.337 60.337 62.686 -2.349 RESID 63 (V): CB 33.710 33.710 32.201 1.509 RESID 63 (V): H 9.268 9.268 8.156 1.112 RESID 64 (L): HA 4.650 4.650 4.668 -0.018 RESID 64 (L): CA 53.976 53.976 53.146 0.830 RESID 64 (L): CB 43.868 43.868 45.653 -1.785 RESID 65 (S): N 117.960 117.960 115.558 2.402 RESID 65 (S): HA 5.092 5.092 4.954 0.138 RESID 65 (S): CA 55.790 55.790 56.516 -0.726 RESID 65 (S): CB 64.408 64.408 65.579 -1.171 RESID 65 (S): H 8.654 8.654 8.050 0.604 RESID 66 (P): HA 4.349 4.349 4.523 -0.174 RESID 66 (P): CA 64.551 64.551 63.831 0.720 RESID 67 (Q): N 116.960 116.960 118.365 -1.405 RESID 67 (Q): HA 4.334 4.334 4.373 -0.039 RESID 67 (Q): CA 56.604 56.604 56.003 0.601 RESID 67 (Q): CB 28.733 28.733 30.548 -1.815 RESID 67 (Q): H 8.212 8.212 8.657 -0.445 RESID 68 (G): N 108.700 108.700 108.514 0.186 RESID 68 (G): CA 45.764 45.764 44.809 0.955 RESID 68 (G): H 8.069 8.069 7.624 0.445 RESID 69 (G): N 109.370 109.370 109.309 0.061 RESID 69 (G): CA 45.053 45.053 44.593 0.460 RESID 69 (G): H 8.354 8.354 8.642 -0.288 RESID 70 (G): N 109.700 109.700 106.999 2.701 RESID 70 (G): CA 45.078 45.078 44.788 0.290 RESID 70 (G): H 8.428 8.428 7.816 0.612 RESID 71 (P): HA 4.360 4.360 4.414 -0.054 RESID 71 (P): CA 64.324 64.324 64.745 -0.421 RESID 71 (P): CB 32.100 32.100 31.881 0.219 RESID 72 (W): N 118.420 118.420 120.333 -1.913 RESID 72 (W): HA 4.398 4.398 4.519 -0.121 RESID 72 (W): CA 59.360 59.360 58.015 1.345 RESID 72 (W): CB 28.669 28.669 29.250 -0.581 RESID 72 (W): H 8.204 8.204 8.036 0.168 RESID 73 (D): N 119.400 119.400 120.448 -1.048 RESID 73 (D): HA 4.425 4.425 4.260 0.165 RESID 73 (D): CA 57.046 57.046 56.956 0.090 RESID 73 (D): CB 40.621 40.621 40.857 -0.236 RESID 73 (D): H 7.686 7.686 8.023 -0.337 RESID 74 (S): N 110.610 110.610 113.171 -2.561 RESID 74 (S): HA 4.250 4.250 4.376 -0.126 RESID 74 (S): CA 59.125 59.125 59.987 -0.862 RESID 74 (S): H 7.563 7.563 7.556 0.007 RESID 75 (V): N 119.230 119.230 120.460 -1.230 RESID 75 (V): HA 3.799 3.799 3.936 -0.137 RESID 75 (V): CA 63.657 63.657 63.154 0.504 RESID 75 (V): H 7.740 7.740 7.201 0.539 RESID 76 (A): N 120.240 120.240 119.905 0.335 RESID 76 (A): CA 51.869 51.869 49.818 2.051 RESID 76 (A): H 7.994 7.994 7.457 0.537 RESID 77 (R): N 119.730 119.730 121.979 -2.249 RESID 77 (R): HA 4.912 4.912 4.607 0.305 RESID 77 (R): CA 51.681 51.681 52.830 -1.149 RESID 77 (R): CB 20.705 20.705 31.657 -10.952 RESID 77 (R): H 8.796 8.796 8.454 0.342 RESID 78 (V): N 123.460 123.460 126.070 -2.610 RESID 78 (V): HA 4.351 4.351 4.475 -0.124 RESID 78 (V): CA 62.220 62.220 61.927 0.293 RESID 78 (V): H 8.583 8.583 8.508 0.075 RESID 79 (L): N 128.990 128.990 130.119 -1.129 RESID 79 (L): CA 53.812 53.812 51.601 2.211 RESID 79 (L): H 9.319 9.319 8.951 0.368 RESID 80 (P): HA 4.397 4.397 4.315 0.082 RESID 80 (P): CA 63.511 63.511 64.933 -1.422 RESID 80 (P): CB 31.700 31.700 31.477 0.223 RESID 81 (N): N 109.840 109.840 115.690 -5.850 RESID 81 (N): HA 4.573 4.573 4.666 -0.093 RESID 81 (N): CA 52.165 52.165 52.660 -0.495 RESID 81 (N): CB 37.200 37.200 37.760 -0.560 RESID 81 (N): H 7.297 7.297 8.028 -0.731 RESID 82 (G): N 108.850 108.850 108.730 0.120 RESID 82 (G): CA 45.755 45.755 45.530 0.225 RESID 82 (G): H 8.579 8.579 8.347 0.232 RESID 83 (S): N 115.150 115.150 115.416 -0.266 RESID 83 (S): HA 4.824 4.824 5.464 -0.640 RESID 83 (S): CA 60.327 60.327 57.561 2.766 RESID 83 (S): H 7.775 7.775 7.872 -0.097 RESID 84 (L): N 123.650 123.650 125.515 -1.865 RESID 84 (L): HA 4.279 4.279 5.174 -0.895 RESID 84 (L): CA 53.621 53.621 53.769 -0.148 RESID 84 (L): CB 42.079 42.079 45.104 -3.025 RESID 84 (L): H 8.781 8.781 9.127 -0.346 RESID 85 (F): N 126.120 126.120 128.733 -2.613 RESID 85 (F): HA 5.368 5.368 5.218 0.150 RESID 85 (F): CA 54.193 54.193 54.969 -0.777 RESID 85 (F): CB 46.443 46.443 41.476 4.967 RESID 85 (F): H 8.991 8.991 9.349 -0.358 RESID 86 (L): N 129.500 129.500 129.182 0.318 RESID 86 (L): CA 54.164 54.164 51.395 2.769 RESID 86 (L): H 8.682 8.682 8.987 -0.305 RESID 87 (P): HA 3.409 3.409 3.870 -0.461 RESID 87 (P): CA 64.101 64.101 64.262 -0.161 RESID 87 (P): CB 32.044 32.044 31.782 0.262 RESID 88 (A): N 115.010 115.010 118.530 -3.520 RESID 88 (A): HA 3.608 3.608 4.402 -0.794 RESID 88 (A): CA 51.627 51.627 51.359 0.268 RESID 88 (A): CB 18.900 18.900 20.650 -1.750 RESID 88 (A): H 7.151 7.151 7.526 -0.375 RESID 89 (V): N 124.890 124.890 125.681 -0.791 RESID 89 (V): HA 3.793 3.793 4.145 -0.352 RESID 89 (V): CA 64.159 64.159 62.491 1.668 RESID 89 (V): CB 31.904 31.904 31.803 0.101 RESID 89 (V): H 8.066 8.066 8.438 -0.372 RESID 90 (G): N 116.780 116.780 116.658 0.122 RESID 90 (G): CA 43.493 43.493 44.143 -0.650 RESID 90 (G): H 9.715 9.715 9.315 0.400 RESID 91 (I): N 118.490 118.490 115.523 2.967 RESID 91 (I): HA 3.802 3.802 4.281 -0.479 RESID 91 (I): CA 63.781 63.781 62.841 0.940 RESID 91 (I): CB 38.400 38.400 38.398 0.002 RESID 91 (I): H 8.596 8.596 8.112 0.484 RESID 92 (Q): N 116.720 116.720 120.255 -3.535 RESID 92 (Q): CA 57.231 57.231 58.017 -0.786 RESID 92 (Q): H 8.682 8.682 8.404 0.278 RESID 93 (D): N 115.890 115.890 116.586 -0.696 RESID 93 (D): HA 4.631 4.631 4.902 -0.272 RESID 93 (D): CA 55.709 55.709 54.134 1.575 RESID 93 (D): CB 41.900 41.900 40.245 1.655 RESID 93 (D): H 7.644 7.644 8.466 -0.822 RESID 94 (E): N 112.880 112.880 119.640 -6.760 RESID 94 (E): HA 4.091 4.091 4.359 -0.268 RESID 94 (E): CA 57.726 57.726 56.122 1.604 RESID 94 (E): CB 30.544 30.544 31.262 -0.718 RESID 94 (E): H 6.666 6.666 7.380 -0.714 RESID 95 (G): N 109.750 109.750 109.065 0.685 RESID 95 (G): CA 45.059 45.059 44.615 0.444 RESID 95 (G): H 8.024 8.024 7.774 0.250 RESID 96 (I): N 119.990 119.990 121.436 -1.446 RESID 96 (I): HA 5.361 5.361 5.110 0.251 RESID 96 (I): CA 59.635 59.635 59.919 -0.284 RESID 96 (I): CB 40.300 40.300 38.055 2.245 RESID 96 (I): H 7.658 7.658 7.790 -0.132 RESID 97 (F): N 124.050 124.050 126.883 -2.833 RESID 97 (F): HA 5.312 5.312 4.516 0.796 RESID 97 (F): CA 56.466 56.466 56.492 -0.026 RESID 97 (F): CB 43.544 43.544 40.320 3.224 RESID 97 (F): H 9.194 9.194 8.311 0.883 RESID 98 (R): HA 5.742 5.742 5.099 0.643 RESID 98 (R): CA 54.501 54.501 55.211 -0.710 RESID 98 (R): CB 35.283 35.283 32.824 2.459 RESID 99 (C): N 121.320 121.320 126.176 -4.856 RESID 99 (C): HA 4.905 4.905 4.100 0.805 RESID 99 (C): CA 54.199 54.199 59.758 -5.559 RESID 99 (C): H 8.625 8.625 8.580 0.045 RESID 100 (Q): N 127.220 127.220 124.862 2.358 RESID 100 (Q): CA 54.842 54.842 54.635 0.207 RESID 100 (Q): CB 31.600 31.600 32.657 -1.057 RESID 100 (Q): H 8.390 8.390 8.369 0.021 RESID 101 (A): N 126.770 126.770 124.821 1.949 RESID 101 (A): HA 4.275 4.275 4.531 -0.256 RESID 101 (A): CA 50.552 50.552 50.593 -0.041 RESID 101 (A): CB 22.877 22.877 22.051 0.826 RESID 101 (A): H 8.623 8.623 8.414 0.209 RESID 102 (M): N 119.560 119.560 119.302 0.258 RESID 102 (M): HA 4.959 4.959 5.137 -0.178 RESID 102 (M): CA 54.225 54.225 53.990 0.234 RESID 102 (M): H 8.085 8.085 8.208 -0.123 RESID 103 (N): N 122.280 122.280 123.667 -1.387 RESID 103 (N): HA 4.856 4.856 4.809 0.047 RESID 103 (N): CA 51.585 51.585 52.123 -0.538 RESID 103 (N): CB 39.479 39.479 40.973 -1.494 RESID 103 (N): H 8.370 8.370 8.247 0.123 RESID 104 (R): HA 4.110 4.110 4.151 -0.041 RESID 104 (R): CA 58.633 58.633 58.266 0.367 RESID 104 (R): CB 29.675 29.675 29.673 0.002 RESID 105 (N): N 115.430 115.430 115.767 -0.337 RESID 105 (N): HA 4.787 4.787 4.746 0.041 RESID 105 (N): CA 52.846 52.846 53.068 -0.222 RESID 105 (N): CB 38.800 38.800 39.131 -0.331 RESID 105 (N): H 7.922 7.922 7.798 0.124 RESID 106 (G): N 107.550 107.550 107.893 -0.343 RESID 106 (G): CA 45.920 45.920 45.291 0.629 RESID 106 (G): H 8.036 8.036 7.873 0.163 RESID 107 (K): N 119.970 119.970 121.671 -1.701 RESID 107 (K): CA 55.010 55.010 55.012 -0.002 RESID 107 (K): H 7.716 7.716 8.071 -0.355 RESID 108 (E): N 125.660 125.660 122.244 3.416 RESID 108 (E): HA 4.990 4.990 5.138 -0.148 RESID 108 (E): CA 55.524 55.524 55.190 0.334 RESID 108 (E): CB 32.080 32.080 31.146 0.934 RESID 108 (E): H 8.706 8.706 8.511 0.195 RESID 109 (T): N 121.300 121.300 112.396 8.904 RESID 109 (T): HA 4.485 4.485 4.432 0.053 RESID 109 (T): CA 62.448 62.448 61.334 1.114 RESID 109 (T): CB 70.670 70.670 69.797 0.873 RESID 109 (T): H 9.059 9.059 8.003 1.056 RESID 110 (K): N 127.017 127.017 127.037 -0.020 RESID 110 (K): CA 55.463 55.463 55.369 0.094 RESID 110 (K): H 8.776 8.776 8.431 0.345 RESID 111 (S): HA 4.628 4.628 4.445 0.183 RESID 111 (S): CA 65.621 65.621 57.460 8.161 RESID 112 (N): HA 4.532 4.532 5.441 -0.909 RESID 112 (N): CA 56.368 56.368 52.626 3.742 RESID 113 (Y): N 121.350 121.350 122.083 -0.733 RESID 113 (Y): HA 5.596 5.596 4.699 0.897 RESID 113 (Y): CA 56.721 56.721 57.054 -0.333 RESID 113 (Y): H 9.582 9.582 9.151 0.431 RESID 114 (R): HA 5.263 5.263 4.811 0.452 RESID 114 (R): CA 53.811 53.811 54.181 -0.370 RESID 115 (V): N 128.860 128.860 127.139 1.721 RESID 115 (V): CA 62.112 62.112 61.640 0.472 RESID 115 (V): CB 33.829 33.829 32.825 1.004 RESID 115 (V): H 9.299 9.299 8.520 0.779 RESID 116 (R): N 128.100 128.100 127.728 0.372 RESID 116 (R): HA 4.945 4.945 4.874 0.071 RESID 116 (R): CA 54.221 54.221 54.094 0.127 RESID 116 (R): CB 34.017 34.017 33.644 0.373 RESID 116 (R): H 8.728 8.728 8.854 -0.126 RESID 117 (V): N 120.340 120.340 121.485 -1.145 RESID 117 (V): HA 5.019 5.019 4.853 0.166 RESID 117 (V): CA 60.524 60.524 59.948 0.576 RESID 117 (V): CB 32.645 32.645 33.045 -0.400 RESID 117 (V): H 9.226 9.226 9.106 0.120 RESID 118 (Y): N 122.880 122.880 119.037 3.843 RESID 118 (Y): HA 4.750 4.750 4.428 0.322 RESID 118 (Y): CA 56.857 56.857 60.239 -3.382 RESID 118 (Y): CB 41.091 41.091 38.919 2.172 RESID 118 (Y): H 8.668 8.668 7.875 0.793 RESID 119 (Q): N 121.740 121.740 118.638 3.102 RESID 119 (Q): HA 4.348 4.348 4.603 -0.255 RESID 119 (Q): CA 54.957 54.957 54.910 0.047 RESID 119 (Q): CB 30.303 30.303 29.133 1.171 RESID 119 (Q): H 8.351 8.351 8.122 0.229 RESID 120 (I): N 123.720 123.720 119.611 4.109 RESID 120 (I): H 8.034 8.034 8.224 -0.190 N HA C CA CB H RESID 25 (N): 3.197 0.238 ----- 0.451 0.206 0.226 RESID 26 (I): 0.142 0.123 ----- -1.979 -1.028 0.151 RESID 27 (T): 1.298 0.200 ----- -0.007 0.813 0.246 RESID 28 (A): 1.255 -0.057 ----- 0.280 0.957 0.342 RESID 29 (R): 1.567 -0.481 ----- 0.896 -2.406 -0.231 RESID 30 (I): 1.060 -1.178 ----- 1.012 1.065 -0.526 RESID 31 (G): -0.558 ----- ----- -0.025 ----- 0.450 RESID 32 (E): -1.937 0.004 ----- 2.043 -1.062 -0.081 RESID 33 (P): ----- -0.514 ----- -0.642 0.246 ----- RESID 34 (L): -2.120 -0.295 ----- -0.643 0.562 -0.211 RESID 35 (V): -0.224 -0.177 ----- -0.747 0.223 -0.225 RESID 36 (L): -2.725 -0.324 ----- -1.341 ----- -0.160 RESID 37 (K): 0.349 -0.299 ----- 0.660 -0.263 0.120 RESID 38 (C): 2.320 -0.480 ----- -1.323 15.998 -0.140 RESID 39 (K): 1.970 -0.512 ----- 2.266 1.190 -1.025 RESID 40 (G): -1.106 ----- ----- -0.008 ----- 0.033 RESID 41 (A): -0.923 -0.447 ----- -0.034 -2.378 -0.231 RESID 42 (P): ----- -0.106 ----- 1.011 -0.028 ----- RESID 43 (K): -1.300 -0.160 ----- 1.411 2.452 -0.078 RESID 44 (K): -4.011 -0.012 ----- -0.479 ----- -0.361 RESID 46 (P): ----- ----- ----- ----- 2.756 ----- RESID 47 (Q): ----- -0.237 ----- 0.347 1.901 ----- RESID 48 (R): 5.384 -0.200 ----- -10.629 -1.454 0.521 RESID 49 (L): -4.293 0.513 ----- 0.174 0.419 -0.257 RESID 50 (E): -7.456 0.407 ----- 0.607 5.782 0.042 RESID 51 (W): -1.889 1.060 ----- -3.238 2.483 1.171 RESID 52 (K): -3.826 0.524 ----- 0.210 -0.258 2.003 RESID 53 (L): 9.094 0.651 ----- 0.111 ----- 1.438 RESID 54 (N): 3.494 -0.157 ----- 1.159 ----- -0.009 RESID 55 (T): -5.718 0.485 ----- 8.533 ----- 0.141 RESID 56 (G): -0.272 ----- ----- 1.129 ----- -0.560 RESID 57 (R): -3.352 ----- ----- ----- ----- 0.035 RESID 58 (T): -4.054 0.254 ----- -1.946 2.353 -0.813 RESID 59 (E): ----- -0.376 ----- -0.446 ----- ----- RESID 60 (A): -2.708 -0.384 ----- 0.158 1.674 -0.459 RESID 61 (W): -5.522 -0.539 ----- 2.190 -1.860 -0.058 RESID 62 (K): -3.476 0.889 ----- -1.379 -1.472 1.212 RESID 63 (V): -3.153 1.064 ----- -2.349 1.509 1.112 RESID 64 (L): ----- -0.018 ----- 0.830 -1.785 ----- RESID 65 (S): 2.402 0.138 ----- -0.726 -1.171 0.604 RESID 66 (P): ----- -0.174 ----- 0.720 ----- ----- RESID 67 (Q): -1.405 -0.039 ----- 0.601 -1.815 -0.445 RESID 68 (G): 0.186 ----- ----- 0.955 ----- 0.445 RESID 69 (G): 0.061 ----- ----- 0.460 ----- -0.288 RESID 70 (G): 2.701 ----- ----- 0.290 ----- 0.612 RESID 71 (P): ----- -0.054 ----- -0.421 0.219 ----- RESID 72 (W): -1.913 -0.121 ----- 1.345 -0.581 0.168 RESID 73 (D): -1.048 0.165 ----- 0.090 -0.236 -0.337 RESID 74 (S): -2.561 -0.126 ----- -0.862 ----- 0.007 RESID 75 (V): -1.230 -0.137 ----- 0.504 ----- 0.539 RESID 76 (A): 0.335 ----- ----- 2.051 ----- 0.537 RESID 77 (R): -2.249 0.305 ----- -1.149 -10.952 0.342 RESID 78 (V): -2.610 -0.124 ----- 0.293 ----- 0.075 RESID 79 (L): -1.129 ----- ----- 2.211 ----- 0.368 RESID 80 (P): ----- 0.082 ----- -1.422 0.223 ----- RESID 81 (N): -5.850 -0.093 ----- -0.495 -0.560 -0.731 RESID 82 (G): 0.120 ----- ----- 0.225 ----- 0.232 RESID 83 (S): -0.266 -0.640 ----- 2.766 ----- -0.097 RESID 84 (L): -1.865 -0.895 ----- -0.148 -3.025 -0.346 RESID 85 (F): -2.613 0.150 ----- -0.777 4.967 -0.358 RESID 86 (L): 0.318 ----- ----- 2.769 ----- -0.305 RESID 87 (P): ----- -0.461 ----- -0.161 0.262 ----- RESID 88 (A): -3.520 -0.794 ----- 0.268 -1.750 -0.375 RESID 89 (V): -0.791 -0.352 ----- 1.668 0.101 -0.372 RESID 90 (G): 0.122 ----- ----- -0.650 ----- 0.400 RESID 91 (I): 2.967 -0.479 ----- 0.940 0.002 0.484 RESID 92 (Q): -3.535 ----- ----- -0.786 ----- 0.278 RESID 93 (D): -0.696 -0.272 ----- 1.575 1.655 -0.822 RESID 94 (E): -6.760 -0.268 ----- 1.604 -0.718 -0.714 RESID 95 (G): 0.685 ----- ----- 0.444 ----- 0.250 RESID 96 (I): -1.446 0.251 ----- -0.284 2.245 -0.132 RESID 97 (F): -2.833 0.796 ----- -0.026 3.224 0.883 RESID 98 (R): ----- 0.643 ----- -0.710 2.459 ----- RESID 99 (C): -4.856 0.805 ----- -5.559 ----- 0.045 RESID 100 (Q): 2.358 ----- ----- 0.207 -1.057 0.021 RESID 101 (A): 1.949 -0.256 ----- -0.041 0.826 0.209 RESID 102 (M): 0.258 -0.178 ----- 0.234 ----- -0.123 RESID 103 (N): -1.387 0.047 ----- -0.538 -1.494 0.123 RESID 104 (R): ----- -0.041 ----- 0.367 0.002 ----- RESID 105 (N): -0.337 0.041 ----- -0.222 -0.331 0.124 RESID 106 (G): -0.343 ----- ----- 0.629 ----- 0.163 RESID 107 (K): -1.701 ----- ----- -0.002 ----- -0.355 RESID 108 (E): 3.416 -0.148 ----- 0.334 0.934 0.195 RESID 109 (T): 8.904 0.053 ----- 1.114 0.873 1.056 RESID 110 (K): -0.020 ----- ----- 0.094 ----- 0.345 RESID 111 (S): ----- 0.183 ----- 8.161 ----- ----- RESID 112 (N): ----- -0.909 ----- 3.742 ----- ----- RESID 113 (Y): -0.733 0.897 ----- -0.333 ----- 0.431 RESID 114 (R): ----- 0.452 ----- -0.370 ----- ----- RESID 115 (V): 1.721 ----- ----- 0.472 1.004 0.779 RESID 116 (R): 0.372 0.071 ----- 0.127 0.373 -0.126 RESID 117 (V): -1.145 0.166 ----- 0.576 -0.400 0.120 RESID 118 (Y): 3.843 0.322 ----- -3.382 2.172 0.793 RESID 119 (Q): 3.102 -0.255 ----- 0.047 1.171 0.229 RESID 120 (I): 4.109 ----- ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 81 Average Difference: 0.541 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 93 Average Difference: -0.017 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.104 ppm Count: 93 Average Difference: -0.188 +/- 2.107 ppm DATA CS_STAT_INFO CB RMS: 3.012 ppm Count: 61 Average Difference: -0.456 +/- 3.002 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 81 Average Difference: -0.106 +/- 0.524 ppm