For BMRB entry 18301: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 123.467 -2.222 RESID 4 (M): HA 4.302 4.302 4.323 -0.021 RESID 4 (M): C 175.828 175.828 175.885 -0.057 RESID 4 (M): CA 56.414 56.414 55.316 1.098 RESID 4 (M): CB 32.361 32.361 32.441 -0.080 RESID 4 (M): H 8.363 8.363 8.026 0.337 RESID 5 (Q): N 121.670 121.670 123.621 -1.951 RESID 5 (Q): HA 4.250 4.250 4.128 0.122 RESID 5 (Q): C 175.245 175.245 175.683 -0.438 RESID 5 (Q): CA 56.500 56.500 56.412 0.088 RESID 5 (Q): CB 29.319 29.319 29.363 -0.044 RESID 5 (Q): H 8.266 8.266 8.570 -0.304 RESID 6 (E): N 120.500 120.500 118.643 1.857 RESID 6 (E): HA 4.777 4.777 3.930 0.847 RESID 6 (E): C 174.619 174.619 175.080 -0.461 RESID 6 (E): CA 55.039 55.039 56.638 -1.599 RESID 6 (E): CB 32.664 32.664 29.522 3.142 RESID 6 (E): H 8.238 8.238 7.697 0.541 RESID 7 (A): N 125.790 125.790 126.670 -0.880 RESID 7 (A): HA 4.562 4.562 4.718 -0.156 RESID 7 (A): C 173.633 173.633 175.358 -1.725 RESID 7 (A): CA 50.270 50.270 50.806 -0.536 RESID 7 (A): CB 22.412 22.412 22.042 0.370 RESID 7 (A): H 8.838 8.838 8.311 0.527 RESID 8 (V): N 117.770 117.770 121.160 -3.390 RESID 8 (V): HA 5.366 5.366 4.890 0.476 RESID 8 (V): C 176.717 176.717 175.438 1.279 RESID 8 (V): CA 60.582 60.582 61.235 -0.653 RESID 8 (V): CB 34.923 34.923 34.411 0.512 RESID 8 (V): H 8.340 8.340 8.384 -0.044 RESID 9 (V): N 128.140 128.140 127.019 1.121 RESID 9 (V): HA 4.825 4.825 4.426 0.399 RESID 9 (V): C 170.910 170.910 174.899 -3.989 RESID 9 (V): CA 59.121 59.121 60.432 -1.311 RESID 9 (V): CB 34.879 34.879 34.758 0.121 RESID 9 (V): H 9.560 9.560 9.299 0.261 RESID 10 (K): N 126.441 126.441 126.566 -0.125 RESID 10 (K): HA 5.396 5.396 5.079 0.317 RESID 10 (K): C 175.078 175.078 175.084 -0.006 RESID 10 (K): CA 54.395 54.395 54.665 -0.270 RESID 10 (K): CB 34.184 34.184 33.407 0.777 RESID 10 (K): H 8.821 8.821 8.501 0.320 RESID 11 (L): N 119.930 119.930 123.554 -3.624 RESID 11 (L): HA 5.371 5.371 5.056 0.315 RESID 11 (L): C 177.801 177.801 175.676 2.125 RESID 11 (L): CA 51.903 51.903 53.385 -1.482 RESID 11 (L): CB 43.914 43.914 45.845 -1.931 RESID 11 (L): H 9.277 9.277 9.241 0.036 RESID 12 (R): N 125.200 125.200 122.615 2.585 RESID 12 (R): HA 4.904 4.904 4.347 0.557 RESID 12 (R): C 175.773 175.773 175.433 0.340 RESID 12 (R): CA 55.641 55.641 55.977 -0.336 RESID 12 (R): CB 31.013 31.013 31.200 -0.187 RESID 12 (R): H 9.300 9.300 8.900 0.400 RESID 13 (V): N 126.780 126.780 127.245 -0.465 RESID 13 (V): HA 4.511 4.511 4.374 0.137 RESID 13 (V): C 174.564 174.564 176.438 -1.874 RESID 13 (V): CA 61.785 61.785 61.822 -0.037 RESID 13 (V): CB 33.706 33.706 31.351 2.355 RESID 13 (V): H 8.110 8.110 8.205 -0.095 RESID 14 (E): N 126.510 126.510 127.093 -0.583 RESID 14 (E): HA 4.665 4.665 4.485 0.180 RESID 14 (E): C 176.426 176.426 177.375 -0.949 RESID 14 (E): CA 55.383 55.383 56.151 -0.768 RESID 14 (E): CB 31.621 31.621 30.822 0.799 RESID 14 (E): H 9.100 9.100 8.877 0.223 RESID 15 (G): N 108.020 108.020 108.434 -0.414 RESID 15 (G): C 175.884 175.884 174.633 1.251 RESID 15 (G): CA 44.900 44.900 44.752 0.148 RESID 15 (G): H 8.680 8.680 7.934 0.746 RESID 16 (M): N 120.590 120.590 120.002 0.588 RESID 16 (M): HA 4.880 4.880 4.412 0.469 RESID 16 (M): C 177.342 177.342 176.004 1.338 RESID 16 (M): CA 56.672 56.672 56.183 0.489 RESID 16 (M): H 9.033 9.033 7.932 1.101 RESID 17 (T): N 123.321 123.321 114.647 8.674 RESID 17 (T): C 176.231 176.231 174.438 1.793 RESID 17 (T): CA 57.114 57.114 60.202 -3.088 RESID 17 (T): H 8.591 8.591 7.959 0.632 RESID 18 (C): N 120.560 120.560 119.109 1.451 RESID 18 (C): HA 5.060 5.060 4.221 0.839 RESID 18 (C): C 174.467 174.467 175.784 -1.317 RESID 18 (C): CA 57.500 57.500 59.720 -2.220 RESID 18 (C): CB 30.996 30.996 27.849 3.147 RESID 18 (C): H 8.809 8.809 8.349 0.460 RESID 20 (S): N 123.434 123.434 113.782 9.652 RESID 20 (S): HA 4.461 4.461 4.673 -0.212 RESID 20 (S): C 177.009 177.009 175.132 1.877 RESID 20 (S): CA 62.214 62.214 57.549 4.665 RESID 20 (S): H 8.297 8.297 8.733 -0.436 RESID 21 (C): N 125.740 125.740 121.748 3.992 RESID 21 (C): HA 4.060 4.060 4.177 -0.117 RESID 21 (C): C 177.495 177.495 175.782 1.713 RESID 21 (C): CA 63.546 63.546 61.609 1.937 RESID 21 (C): CB 28.800 28.800 27.312 1.488 RESID 21 (C): H 7.861 7.861 8.633 -0.772 RESID 22 (V): N 118.130 118.130 119.436 -1.306 RESID 22 (V): HA 3.210 3.210 3.482 -0.272 RESID 22 (V): C 177.843 177.843 177.846 -0.003 RESID 22 (V): CA 66.425 66.425 66.232 0.193 RESID 22 (V): CB 31.534 31.534 31.587 -0.053 RESID 22 (V): H 6.860 6.860 8.048 -1.188 RESID 23 (S): N 112.820 112.820 114.502 -1.682 RESID 23 (S): HA 4.220 4.220 4.113 0.107 RESID 23 (S): C 178.162 178.162 176.629 1.533 RESID 23 (S): CA 61.398 61.398 61.453 -0.055 RESID 23 (S): CB 62.550 62.550 62.707 -0.157 RESID 23 (S): H 8.341 8.341 7.691 0.650 RESID 24 (S): N 119.341 119.341 118.082 1.259 RESID 24 (S): HA 4.859 4.859 4.247 0.612 RESID 24 (S): C 176.856 176.856 176.266 0.590 RESID 24 (S): CA 61.570 61.570 61.790 -0.220 RESID 24 (S): CB 62.506 62.506 63.056 -0.550 RESID 24 (S): H 8.286 8.286 7.371 0.915 RESID 25 (I): N 122.340 122.340 121.211 1.129 RESID 25 (I): HA 3.592 3.592 3.682 -0.090 RESID 25 (I): C 177.912 177.912 177.404 0.508 RESID 25 (I): CA 66.038 66.038 64.715 1.323 RESID 25 (I): CB 38.485 38.485 37.626 0.859 RESID 25 (I): H 8.057 8.057 8.444 -0.387 RESID 26 (E): N 117.081 117.081 119.947 -2.866 RESID 26 (E): HA 3.555 3.555 4.004 -0.449 RESID 26 (E): C 178.523 178.523 179.493 -0.970 RESID 26 (E): CA 60.625 60.625 59.163 1.462 RESID 26 (E): CB 29.821 29.821 29.412 0.409 RESID 26 (E): H 8.504 8.504 7.682 0.822 RESID 27 (G): N 102.731 102.731 107.619 -4.888 RESID 27 (G): C 175.925 175.925 176.252 -0.327 RESID 27 (G): CA 46.833 46.833 46.555 0.278 RESID 27 (G): H 8.231 8.231 7.789 0.442 RESID 28 (K): N 119.316 119.316 122.601 -3.285 RESID 28 (K): HA 4.110 4.110 4.033 0.077 RESID 28 (K): CA 59.029 59.029 58.938 0.091 RESID 28 (K): CB 32.916 32.916 32.159 0.757 RESID 28 (K): H 7.640 7.640 7.499 0.141 RESID 29 (V): N 118.845 118.845 119.339 -0.494 RESID 29 (V): HA 3.450 3.450 3.680 -0.230 RESID 29 (V): C 177.259 177.259 177.822 -0.563 RESID 29 (V): CA 65.737 65.737 65.159 0.578 RESID 29 (V): CB 31.317 31.317 31.783 -0.466 RESID 29 (V): H 8.577 8.577 7.564 1.013 RESID 30 (R): N 115.480 115.480 119.173 -3.693 RESID 30 (R): HA 3.820 3.820 4.114 -0.294 RESID 30 (R): C 176.717 176.717 177.379 -0.662 RESID 30 (R): CA 58.648 58.648 58.040 0.608 RESID 30 (R): CB 30.101 30.101 29.813 0.288 RESID 30 (R): H 8.083 8.083 7.974 0.109 RESID 31 (K): N 114.395 114.395 116.213 -1.818 RESID 31 (K): HA 4.191 4.191 4.301 -0.110 RESID 31 (K): C 176.870 176.870 176.654 0.216 RESID 31 (K): CA 56.242 56.242 55.757 0.485 RESID 31 (K): CB 32.924 32.924 32.974 -0.050 RESID 31 (K): H 6.757 6.757 7.909 -1.152 RESID 32 (L): N 121.290 121.290 121.996 -0.706 RESID 32 (L): HA 4.095 4.095 4.198 -0.103 RESID 32 (L): C 177.398 177.398 177.718 -0.320 RESID 32 (L): CA 54.653 54.653 54.765 -0.112 RESID 32 (L): CB 41.308 41.308 41.731 -0.423 RESID 32 (L): H 7.386 7.386 7.368 0.018 RESID 33 (Q): N 124.330 124.330 125.426 -1.096 RESID 33 (Q): HA 4.090 4.090 4.207 -0.117 RESID 33 (Q): C 175.661 175.661 177.574 -1.913 RESID 33 (Q): CA 56.895 56.895 57.812 -0.917 RESID 33 (Q): CB 28.077 28.077 29.061 -0.984 RESID 33 (Q): H 8.650 8.650 8.628 0.022 RESID 34 (G): N 109.990 109.990 107.472 2.518 RESID 34 (G): C 173.911 173.911 175.343 -1.432 RESID 34 (G): CA 45.544 45.544 45.437 0.107 RESID 34 (G): H 8.759 8.759 8.198 0.561 RESID 35 (V): N 119.540 119.540 121.990 -2.450 RESID 35 (V): HA 3.850 3.850 3.991 -0.141 RESID 35 (V): C 175.759 175.759 176.638 -0.879 RESID 35 (V): CA 63.803 63.803 63.856 -0.053 RESID 35 (V): CB 31.426 31.426 32.230 -0.804 RESID 35 (V): H 7.600 7.600 7.836 -0.236 RESID 36 (V): N 130.030 130.030 126.771 3.259 RESID 36 (V): HA 3.912 3.912 4.079 -0.167 RESID 36 (V): C 176.023 176.023 175.921 0.102 RESID 36 (V): CA 64.200 64.200 63.677 0.523 RESID 36 (V): CB 33.680 33.680 32.675 1.005 RESID 36 (V): H 9.141 9.141 8.720 0.421 RESID 37 (R): N 116.750 116.750 115.753 0.997 RESID 37 (R): HA 4.641 4.641 4.493 0.148 RESID 37 (R): C 173.230 173.230 173.542 -0.312 RESID 37 (R): CA 55.581 55.581 55.262 0.319 RESID 37 (R): CB 33.937 33.937 34.339 -0.402 RESID 37 (R): H 7.859 7.859 7.758 0.101 RESID 38 (V): N 119.900 119.900 121.698 -1.798 RESID 38 (V): HA 4.979 4.979 4.693 0.286 RESID 38 (V): C 171.841 171.841 174.469 -2.628 RESID 38 (V): CA 59.637 59.637 61.297 -1.661 RESID 38 (V): CB 33.359 33.359 34.016 -0.657 RESID 38 (V): H 8.785 8.785 8.553 0.232 RESID 39 (K): N 126.750 126.750 128.427 -1.677 RESID 39 (K): HA 4.810 4.810 4.645 0.165 RESID 39 (K): C 175.634 175.634 174.719 0.915 RESID 39 (K): CA 54.438 54.438 54.262 0.176 RESID 39 (K): CB 35.357 35.357 34.353 1.004 RESID 39 (K): H 8.360 8.360 8.698 -0.338 RESID 40 (V): N 131.410 131.410 126.436 4.974 RESID 40 (V): HA 4.787 4.787 4.285 0.502 RESID 40 (V): C 173.522 173.522 175.220 -1.698 RESID 40 (V): CA 60.968 60.968 61.106 -0.138 RESID 40 (V): CB 32.403 32.403 33.844 -1.441 RESID 40 (V): H 10.183 10.183 8.626 1.557 RESID 41 (S): N 120.470 120.470 122.335 -1.865 RESID 41 (S): HA 4.852 4.852 4.724 0.128 RESID 41 (S): C 175.217 175.217 174.544 0.673 RESID 41 (S): CA 55.039 55.039 56.077 -1.038 RESID 41 (S): CB 64.710 64.710 63.651 1.060 RESID 41 (S): H 8.868 8.868 8.210 0.658 RESID 42 (L): N 130.390 130.390 129.328 1.062 RESID 42 (L): HA 4.810 4.810 4.298 0.512 RESID 42 (L): C 179.982 179.982 177.521 2.461 RESID 42 (L): CA 57.875 57.875 56.570 1.305 RESID 42 (L): CB 42.030 42.030 41.503 0.527 RESID 42 (L): H 8.998 8.998 8.924 0.074 RESID 44 (N): N 116.079 116.079 117.838 -1.759 RESID 44 (N): HA 4.844 4.844 4.845 -0.001 RESID 44 (N): C 173.786 173.786 174.392 -0.606 RESID 44 (N): CA 52.290 52.290 52.938 -0.648 RESID 44 (N): CB 38.180 38.180 39.429 -1.249 RESID 44 (N): H 7.812 7.812 7.457 0.355 RESID 45 (Q): N 117.658 117.658 115.037 2.621 RESID 45 (Q): HA 3.601 3.601 3.947 -0.346 RESID 45 (Q): C 175.314 175.314 173.826 1.488 RESID 45 (Q): CA 56.930 56.930 57.117 -0.188 RESID 45 (Q): CB 26.061 26.061 26.417 -0.356 RESID 45 (Q): H 7.679 7.679 7.764 -0.085 RESID 46 (E): N 116.510 116.510 116.643 -0.133 RESID 46 (E): HA 5.694 5.694 4.758 0.936 RESID 46 (E): C 173.869 173.869 173.858 0.011 RESID 46 (E): CA 54.395 54.395 53.957 0.438 RESID 46 (E): CB 35.531 35.531 34.151 1.380 RESID 46 (E): H 7.780 7.780 7.773 0.007 RESID 47 (A): N 124.870 124.870 121.840 3.030 RESID 47 (A): HA 5.107 5.107 4.649 0.458 RESID 47 (A): C 174.758 174.758 175.019 -0.261 RESID 47 (A): CA 49.798 49.798 50.934 -1.136 RESID 47 (A): CB 22.076 22.076 21.846 0.230 RESID 47 (A): H 9.170 9.170 8.936 0.234 RESID 48 (V): N 123.890 123.890 124.492 -0.602 RESID 48 (V): HA 4.572 4.572 4.648 -0.076 RESID 48 (V): C 176.217 176.217 174.795 1.422 RESID 48 (V): CA 62.644 62.644 60.281 2.363 RESID 48 (V): CB 32.533 32.533 33.143 -0.610 RESID 48 (V): H 8.930 8.930 8.964 -0.034 RESID 49 (I): N 129.890 129.890 128.768 1.122 RESID 49 (I): HA 4.840 4.840 4.422 0.418 RESID 49 (I): C 174.619 174.619 174.975 -0.356 RESID 49 (I): CA 60.410 60.410 60.531 -0.121 RESID 49 (I): CB 40.917 40.917 40.024 0.893 RESID 49 (I): H 9.340 9.340 9.336 0.004 RESID 50 (T): N 125.910 125.910 124.732 1.178 RESID 50 (T): HA 5.486 5.486 4.762 0.724 RESID 50 (T): C 174.286 174.286 173.747 0.539 RESID 50 (T): CA 61.871 61.871 62.569 -0.698 RESID 50 (T): CB 68.762 68.762 69.289 -0.527 RESID 50 (T): H 9.225 9.225 9.035 0.190 RESID 51 (Y): N 127.720 127.720 125.713 2.007 RESID 51 (Y): HA 5.665 5.665 4.993 0.672 RESID 51 (Y): C 171.758 171.758 172.778 -1.020 RESID 51 (Y): CA 55.125 55.125 55.571 -0.446 RESID 51 (Y): CB 41.544 41.544 40.507 1.037 RESID 51 (Y): H 9.846 9.846 9.453 0.393 RESID 52 (Q): N 120.470 120.470 118.099 2.371 RESID 52 (Q): HA 5.023 5.023 4.536 0.487 RESID 52 (Q): C 175.286 175.286 173.861 1.425 RESID 52 (Q): CA 51.989 51.989 51.591 0.398 RESID 52 (Q): H 9.072 9.072 8.468 0.604 RESID 53 (P): CA 63.718 63.718 64.726 -1.008 RESID 53 (P): CB 32.403 32.403 32.049 0.354 RESID 54 (Y): N 114.650 114.650 116.812 -2.162 RESID 54 (Y): HA 4.401 4.401 4.493 -0.092 RESID 54 (Y): C 175.689 175.689 174.976 0.713 RESID 54 (Y): CA 58.734 58.734 59.283 -0.549 RESID 54 (Y): CB 37.572 37.572 38.912 -1.340 RESID 54 (Y): H 8.158 8.158 8.279 -0.121 RESID 55 (L): N 117.788 117.788 117.834 -0.046 RESID 55 (L): HA 4.412 4.412 4.420 -0.008 RESID 55 (L): C 175.786 175.786 176.889 -1.103 RESID 55 (L): CA 55.039 55.039 54.875 0.164 RESID 55 (L): CB 45.869 45.869 43.459 2.410 RESID 55 (L): H 7.968 7.968 7.327 0.641 RESID 56 (I): N 121.565 121.565 117.266 4.299 RESID 56 (I): HA 4.421 4.421 4.354 0.067 RESID 56 (I): C 170.396 170.396 174.280 -3.884 RESID 56 (I): CA 61.355 61.355 59.058 2.297 RESID 56 (I): CB 40.787 40.787 41.626 -0.839 RESID 56 (I): H 8.211 8.211 7.705 0.506 RESID 57 (Q): N 119.400 119.400 124.436 -5.036 RESID 57 (Q): HA 4.993 4.993 4.866 0.127 RESID 57 (Q): C 175.911 175.911 174.932 0.979 RESID 57 (Q): CA 52.247 52.247 54.358 -2.111 RESID 57 (Q): CB 29.884 29.884 29.546 0.338 RESID 57 (Q): H 7.953 7.953 8.675 -0.722 RESID 58 (P): CA 66.080 66.080 65.448 0.632 RESID 58 (P): CB 31.800 31.800 31.870 -0.070 RESID 59 (E): N 116.700 116.700 118.401 -1.701 RESID 59 (E): HA 3.577 3.577 3.945 -0.368 RESID 59 (E): C 177.634 177.634 178.530 -0.896 RESID 59 (E): CA 61.355 61.355 59.673 1.681 RESID 59 (E): CB 28.407 28.407 28.867 -0.460 RESID 59 (E): H 9.588 9.588 8.571 1.017 RESID 60 (D): N 116.670 116.670 118.585 -1.915 RESID 60 (D): HA 4.271 4.271 4.427 -0.156 RESID 60 (D): C 178.898 178.898 178.628 0.270 RESID 60 (D): CA 56.887 56.887 57.298 -0.411 RESID 60 (D): CB 40.726 40.726 40.977 -0.251 RESID 60 (D): H 6.994 6.994 8.308 -1.314 RESID 61 (L): N 120.023 120.023 118.263 1.760 RESID 61 (L): HA 3.759 3.759 4.200 -0.441 RESID 61 (L): C 177.009 177.009 178.345 -1.336 RESID 61 (L): CA 58.219 58.219 57.554 0.665 RESID 61 (L): CB 41.565 41.565 41.159 0.406 RESID 61 (L): H 7.220 7.220 7.500 -0.280 RESID 62 (R): N 117.758 117.758 119.640 -1.882 RESID 62 (R): HA 4.710 4.710 3.916 0.794 RESID 62 (R): C 177.676 177.676 178.028 -0.352 RESID 62 (R): CA 59.422 59.422 59.438 -0.016 RESID 62 (R): CB 28.971 28.971 29.595 -0.624 RESID 62 (R): H 8.034 8.034 7.659 0.375 RESID 63 (D): N 119.490 119.490 118.542 0.948 RESID 63 (D): HA 4.388 4.388 4.421 -0.033 RESID 63 (D): C 178.190 178.190 178.598 -0.408 RESID 63 (D): CA 57.660 57.660 57.612 0.048 RESID 63 (D): CB 39.093 39.093 40.433 -1.340 RESID 63 (D): H 8.187 8.187 7.806 0.381 RESID 64 (H): N 119.289 119.289 119.250 0.039 RESID 64 (H): HA 4.359 4.359 4.340 0.019 RESID 64 (H): C 178.607 178.607 177.710 0.897 RESID 64 (H): CA 60.324 60.324 59.143 1.181 RESID 64 (H): CB 30.400 30.400 29.951 0.449 RESID 64 (H): H 8.250 8.250 7.394 0.856 RESID 65 (V): N 119.590 119.590 119.246 0.344 RESID 65 (V): HA 3.722 3.722 3.794 -0.072 RESID 65 (V): CA 66.940 66.940 66.599 0.341 RESID 65 (V): CB 31.813 31.813 30.573 1.240 RESID 65 (V): H 7.638 7.638 7.899 -0.261 RESID 66 (N): N 121.680 121.680 117.419 4.261 RESID 66 (N): HA 5.150 5.150 4.480 0.670 RESID 66 (N): C 180.454 180.454 177.257 3.197 RESID 66 (N): CA 55.683 55.683 56.192 -0.509 RESID 66 (N): CB 37.986 37.986 38.018 -0.032 RESID 66 (N): H 8.461 8.461 7.897 0.564 RESID 67 (D): N 120.750 120.750 121.474 -0.724 RESID 67 (D): HA 4.440 4.440 4.408 0.032 RESID 67 (D): C 177.537 177.537 177.227 0.310 RESID 67 (D): CA 56.628 56.628 56.151 0.477 RESID 67 (D): CB 40.483 40.483 40.537 -0.054 RESID 67 (D): H 8.385 8.385 7.944 0.441 RESID 68 (M): N 116.510 116.510 115.952 0.558 RESID 68 (M): HA 4.287 4.287 4.378 -0.091 RESID 68 (M): C 176.064 176.064 177.425 -1.361 RESID 68 (M): CA 56.672 56.672 56.895 -0.223 RESID 68 (M): CB 33.933 33.933 33.413 0.520 RESID 68 (M): H 7.680 7.680 7.649 0.031 RESID 69 (G): N 105.290 105.290 106.603 -1.313 RESID 69 (G): C 173.640 173.640 174.372 -0.732 RESID 69 (G): CA 44.756 44.756 45.375 -0.619 RESID 69 (G): H 8.049 8.049 8.285 -0.236 RESID 70 (F): N 118.850 118.850 120.170 -1.320 RESID 70 (F): HA 4.736 4.736 4.692 0.044 RESID 70 (F): C 172.772 172.772 174.726 -1.954 RESID 70 (F): CA 56.859 56.859 56.369 0.490 RESID 70 (F): CB 40.570 40.570 40.658 -0.088 RESID 70 (F): H 6.689 6.689 8.058 -1.369 RESID 71 (E): N 118.550 118.550 121.087 -2.537 RESID 71 (E): HA 4.710 4.710 4.726 -0.016 RESID 71 (E): C 175.370 175.370 175.119 0.251 RESID 71 (E): CA 55.899 55.899 55.160 0.739 RESID 71 (E): CB 30.709 30.709 31.234 -0.525 RESID 71 (E): H 8.030 8.030 8.816 -0.786 RESID 72 (A): N 129.745 129.745 127.705 2.040 RESID 72 (A): HA 5.916 5.916 5.465 0.451 RESID 72 (A): C 176.245 176.245 175.994 0.251 RESID 72 (A): CA 49.669 49.669 50.521 -0.852 RESID 72 (A): CB 22.495 22.495 21.697 0.798 RESID 72 (A): H 9.580 9.580 8.650 0.930 RESID 73 (A): N 121.581 121.581 125.453 -3.872 RESID 73 (A): HA 4.521 4.521 4.832 -0.311 RESID 73 (A): C 176.162 176.162 176.392 -0.230 RESID 73 (A): CA 50.743 50.743 50.202 0.541 RESID 73 (A): CB 22.629 22.629 21.687 0.942 RESID 73 (A): H 8.633 8.633 8.485 0.148 RESID 74 (I): N 123.360 123.360 122.793 0.567 RESID 74 (I): HA 3.994 3.994 3.818 0.176 RESID 74 (I): C 176.217 176.217 176.559 -0.342 RESID 74 (I): CA 63.331 63.331 61.941 1.390 RESID 74 (I): CB 38.311 38.311 36.033 2.277 RESID 74 (I): H 8.962 8.962 8.692 0.270 RESID 75 (K): N 130.310 130.310 128.905 1.405 RESID 75 (K): HA 4.553 4.553 4.235 0.318 RESID 75 (K): C 175.217 175.217 176.947 -1.730 RESID 75 (K): CA 56.457 56.457 56.377 0.080 RESID 75 (K): CB 33.272 33.272 33.347 -0.075 RESID 75 (K): H 8.842 8.842 8.362 0.480 N HA C CA CB H RESID 5 (Q): -1.951 0.122 -0.438 0.088 -0.044 -0.304 RESID 6 (E): 1.857 0.847 -0.461 -1.599 3.142 0.541 RESID 7 (A): -0.880 -0.156 -1.725 -0.536 0.370 0.527 RESID 8 (V): -3.390 0.476 1.279 -0.653 0.512 -0.044 RESID 9 (V): 1.121 0.399 -3.989 -1.311 0.121 0.261 RESID 10 (K): -0.125 0.317 -0.006 -0.270 0.777 0.320 RESID 11 (L): -3.624 0.315 2.125 -1.482 -1.931 0.036 RESID 12 (R): 2.585 0.557 0.340 -0.336 -0.187 0.400 RESID 13 (V): -0.465 0.137 -1.874 -0.037 2.355 -0.095 RESID 14 (E): -0.583 0.180 -0.949 -0.768 0.799 0.223 RESID 15 (G): -0.414 ----- 1.251 0.148 ----- 0.746 RESID 16 (M): 0.588 0.469 1.338 0.489 ----- 1.101 RESID 17 (T): 8.674 ----- 1.793 -3.088 ----- 0.632 RESID 18 (C): 1.451 0.839 -1.317 -2.220 3.147 0.460 RESID 20 (S): 9.652 -0.212 1.877 4.665 ----- -0.436 RESID 21 (C): 3.992 -0.117 1.713 1.937 1.488 -0.772 RESID 22 (V): -1.306 -0.272 -0.003 0.193 -0.053 -1.188 RESID 23 (S): -1.682 0.107 1.533 -0.055 -0.157 0.650 RESID 24 (S): 1.259 0.612 0.590 -0.220 -0.550 0.915 RESID 25 (I): 1.129 -0.090 0.508 1.323 0.859 -0.387 RESID 26 (E): -2.866 -0.449 -0.970 1.462 0.409 0.822 RESID 27 (G): -4.888 ----- -0.327 0.278 ----- 0.442 RESID 28 (K): -3.285 0.077 ----- 0.091 0.757 0.141 RESID 29 (V): -0.494 -0.230 -0.563 0.578 -0.466 1.013 RESID 30 (R): -3.693 -0.294 -0.662 0.608 0.288 0.109 RESID 31 (K): -1.818 -0.110 0.216 0.485 -0.050 -1.152 RESID 32 (L): -0.706 -0.103 -0.320 -0.112 -0.423 0.018 RESID 33 (Q): -1.096 -0.117 -1.913 -0.917 -0.984 0.022 RESID 34 (G): 2.518 ----- -1.432 0.107 ----- 0.561 RESID 35 (V): -2.450 -0.141 -0.879 -0.053 -0.804 -0.236 RESID 36 (V): 3.259 -0.167 0.102 0.523 1.005 0.421 RESID 37 (R): 0.997 0.148 -0.312 0.319 -0.402 0.101 RESID 38 (V): -1.798 0.286 -2.628 -1.661 -0.657 0.232 RESID 39 (K): -1.677 0.165 0.915 0.176 1.004 -0.338 RESID 40 (V): 4.974 0.502 -1.698 -0.138 -1.441 1.557 RESID 41 (S): -1.865 0.128 0.673 -1.038 1.060 0.658 RESID 42 (L): 1.062 0.512 2.461 1.305 0.527 0.074 RESID 44 (N): -1.759 -0.001 -0.606 -0.648 -1.249 0.355 RESID 45 (Q): 2.621 -0.346 1.488 -0.188 -0.356 -0.085 RESID 46 (E): -0.133 0.936 0.011 0.438 1.380 0.007 RESID 47 (A): 3.030 0.458 -0.261 -1.136 0.230 0.234 RESID 48 (V): -0.602 -0.076 1.422 2.363 -0.610 -0.034 RESID 49 (I): 1.122 0.418 -0.356 -0.121 0.893 0.004 RESID 50 (T): 1.178 0.724 0.539 -0.698 -0.527 0.190 RESID 51 (Y): 2.007 0.672 -1.020 -0.446 1.037 0.393 RESID 52 (Q): 2.371 0.487 1.425 0.398 ----- 0.604 RESID 53 (P): ----- ----- ----- -1.008 0.354 ----- RESID 54 (Y): -2.162 -0.092 0.713 -0.549 -1.340 -0.121 RESID 55 (L): -0.046 -0.008 -1.103 0.164 2.410 0.641 RESID 56 (I): 4.299 0.067 -3.884 2.297 -0.839 0.506 RESID 57 (Q): -5.036 0.127 0.979 -2.111 0.338 -0.722 RESID 58 (P): ----- ----- ----- 0.632 -0.070 ----- RESID 59 (E): -1.701 -0.368 -0.896 1.681 -0.460 1.017 RESID 60 (D): -1.915 -0.156 0.270 -0.411 -0.251 -1.314 RESID 61 (L): 1.760 -0.441 -1.336 0.665 0.406 -0.280 RESID 62 (R): -1.882 0.794 -0.352 -0.016 -0.624 0.375 RESID 63 (D): 0.948 -0.033 -0.408 0.048 -1.340 0.381 RESID 64 (H): 0.039 0.019 0.897 1.181 0.449 0.856 RESID 65 (V): 0.344 -0.072 ----- 0.341 1.240 -0.261 RESID 66 (N): 4.261 0.670 3.197 -0.509 -0.032 0.564 RESID 67 (D): -0.724 0.032 0.310 0.477 -0.054 0.441 RESID 68 (M): 0.558 -0.091 -1.361 -0.223 0.520 0.031 RESID 69 (G): -1.313 ----- -0.732 -0.619 ----- -0.236 RESID 70 (F): -1.320 0.044 -1.954 0.490 -0.088 -1.369 RESID 71 (E): -2.537 -0.016 0.251 0.739 -0.525 -0.786 RESID 72 (A): 2.040 0.451 0.251 -0.852 0.798 0.930 RESID 73 (A): -3.872 -0.311 -0.230 0.541 0.942 0.148 RESID 74 (I): 0.567 0.176 -0.342 1.390 2.277 0.270 RESID 75 (K): 1.405 0.318 -1.730 0.080 -0.075 0.480 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 68 Average Difference: -0.079 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 71 Average Difference: -0.144 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 66 Average Difference: 0.131 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 70 Average Difference: -0.054 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 62 Average Difference: -0.246 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 68 Average Difference: -0.170 +/- 0.575 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 123.340 -2.095 RESID 4 (M): HA 4.302 4.302 4.724 -0.422 RESID 4 (M): C 175.828 175.828 175.958 -0.130 RESID 4 (M): CA 56.414 56.414 55.306 1.108 RESID 4 (M): CB 32.361 32.361 34.670 -2.309 RESID 4 (M): H 8.363 8.363 8.194 0.169 RESID 5 (Q): N 121.670 121.670 120.976 0.694 RESID 5 (Q): HA 4.250 4.250 4.470 -0.220 RESID 5 (Q): C 175.245 175.245 175.631 -0.386 RESID 5 (Q): CA 56.500 56.500 55.257 1.243 RESID 5 (Q): CB 29.319 29.319 28.907 0.412 RESID 5 (Q): H 8.266 8.266 8.450 -0.184 RESID 6 (E): N 120.500 120.500 119.251 1.249 RESID 6 (E): HA 4.777 4.777 4.005 0.772 RESID 6 (E): C 174.619 174.619 175.295 -0.676 RESID 6 (E): CA 55.039 55.039 56.454 -1.415 RESID 6 (E): CB 32.664 32.664 29.658 3.006 RESID 6 (E): H 8.238 8.238 7.701 0.537 RESID 7 (A): N 125.790 125.790 126.646 -0.856 RESID 7 (A): HA 4.562 4.562 4.750 -0.188 RESID 7 (A): C 173.633 173.633 175.533 -1.900 RESID 7 (A): CA 50.270 50.270 50.748 -0.478 RESID 7 (A): CB 22.412 22.412 22.063 0.349 RESID 7 (A): H 8.838 8.838 8.154 0.684 RESID 8 (V): N 117.770 117.770 121.090 -3.320 RESID 8 (V): HA 5.366 5.366 5.036 0.330 RESID 8 (V): C 176.717 176.717 175.188 1.529 RESID 8 (V): CA 60.582 60.582 61.026 -0.444 RESID 8 (V): CB 34.923 34.923 34.270 0.653 RESID 8 (V): H 8.340 8.340 8.402 -0.062 RESID 9 (V): N 128.140 128.140 125.954 2.186 RESID 9 (V): HA 4.825 4.825 4.527 0.298 RESID 9 (V): C 170.910 170.910 174.009 -3.099 RESID 9 (V): CA 59.121 59.121 59.655 -0.534 RESID 9 (V): CB 34.879 34.879 34.966 -0.087 RESID 9 (V): H 9.560 9.560 9.278 0.282 RESID 10 (K): N 126.441 126.441 127.626 -1.185 RESID 10 (K): HA 5.396 5.396 5.083 0.313 RESID 10 (K): C 175.078 175.078 174.956 0.122 RESID 10 (K): CA 54.395 54.395 54.782 -0.387 RESID 10 (K): CB 34.184 34.184 33.992 0.192 RESID 10 (K): H 8.821 8.821 8.463 0.358 RESID 11 (L): N 119.930 119.930 124.041 -4.111 RESID 11 (L): HA 5.371 5.371 5.024 0.347 RESID 11 (L): C 177.801 177.801 175.889 1.912 RESID 11 (L): CA 51.903 51.903 53.899 -1.996 RESID 11 (L): CB 43.914 43.914 46.115 -2.201 RESID 11 (L): H 9.277 9.277 9.184 0.093 RESID 12 (R): N 125.200 125.200 122.243 2.957 RESID 12 (R): HA 4.904 4.904 4.343 0.561 RESID 12 (R): C 175.773 175.773 175.494 0.279 RESID 12 (R): CA 55.641 55.641 56.194 -0.553 RESID 12 (R): CB 31.013 31.013 31.021 -0.008 RESID 12 (R): H 9.300 9.300 8.735 0.565 RESID 13 (V): N 126.780 126.780 126.839 -0.059 RESID 13 (V): HA 4.511 4.511 4.321 0.190 RESID 13 (V): C 174.564 174.564 176.196 -1.632 RESID 13 (V): CA 61.785 61.785 62.845 -1.060 RESID 13 (V): CB 33.706 33.706 32.292 1.414 RESID 13 (V): H 8.110 8.110 8.159 -0.049 RESID 14 (E): N 126.510 126.510 126.007 0.503 RESID 14 (E): HA 4.665 4.665 4.470 0.195 RESID 14 (E): C 176.426 176.426 177.518 -1.092 RESID 14 (E): CA 55.383 55.383 56.512 -1.129 RESID 14 (E): CB 31.621 31.621 30.861 0.760 RESID 14 (E): H 9.100 9.100 8.882 0.218 RESID 15 (G): N 108.020 108.020 108.114 -0.094 RESID 15 (G): C 175.884 175.884 175.096 0.788 RESID 15 (G): CA 44.900 44.900 45.462 -0.562 RESID 15 (G): H 8.680 8.680 8.149 0.531 RESID 16 (M): N 120.590 120.590 117.949 2.641 RESID 16 (M): HA 4.880 4.880 3.911 0.969 RESID 16 (M): C 177.342 177.342 177.048 0.294 RESID 16 (M): CA 56.672 56.672 56.925 -0.253 RESID 16 (M): H 9.033 9.033 7.897 1.135 RESID 17 (T): N 123.321 123.321 111.912 11.409 RESID 17 (T): C 176.231 176.231 175.491 0.740 RESID 17 (T): CA 57.114 57.114 63.863 -6.749 RESID 17 (T): H 8.591 8.591 7.969 0.622 RESID 18 (C): N 120.560 120.560 121.882 -1.322 RESID 18 (C): HA 5.060 5.060 4.293 0.767 RESID 18 (C): C 174.467 174.467 174.750 -0.283 RESID 18 (C): CA 57.500 57.500 60.946 -3.446 RESID 18 (C): CB 30.996 30.996 28.251 2.745 RESID 18 (C): H 8.809 8.809 7.708 1.101 RESID 20 (S): N 123.434 123.434 117.758 5.676 RESID 20 (S): HA 4.461 4.461 4.131 0.330 RESID 20 (S): C 177.009 177.009 175.498 1.511 RESID 20 (S): CA 62.214 62.214 59.637 2.577 RESID 20 (S): H 8.297 8.297 9.110 -0.813 RESID 21 (C): N 125.740 125.740 116.996 8.744 RESID 21 (C): HA 4.060 4.060 4.277 -0.217 RESID 21 (C): C 177.495 177.495 176.627 0.868 RESID 21 (C): CA 63.546 63.546 60.899 2.647 RESID 21 (C): CB 28.800 28.800 27.446 1.354 RESID 21 (C): H 7.861 7.861 8.212 -0.351 RESID 22 (V): N 118.130 118.130 122.045 -3.915 RESID 22 (V): HA 3.210 3.210 3.630 -0.420 RESID 22 (V): C 177.843 177.843 178.153 -0.310 RESID 22 (V): CA 66.425 66.425 66.528 -0.103 RESID 22 (V): CB 31.534 31.534 31.242 0.292 RESID 22 (V): H 6.860 6.860 7.785 -0.925 RESID 23 (S): N 112.820 112.820 115.177 -2.357 RESID 23 (S): HA 4.220 4.220 4.154 0.066 RESID 23 (S): C 178.162 178.162 176.912 1.250 RESID 23 (S): CA 61.398 61.398 61.897 -0.499 RESID 23 (S): CB 62.550 62.550 62.598 -0.048 RESID 23 (S): H 8.341 8.341 8.256 0.085 RESID 24 (S): N 119.341 119.341 118.007 1.334 RESID 24 (S): HA 4.859 4.859 4.253 0.606 RESID 24 (S): C 176.856 176.856 176.746 0.110 RESID 24 (S): CA 61.570 61.570 61.460 0.110 RESID 24 (S): CB 62.506 62.506 63.135 -0.629 RESID 24 (S): H 8.286 8.286 7.607 0.679 RESID 25 (I): N 122.340 122.340 122.541 -0.201 RESID 25 (I): HA 3.592 3.592 3.860 -0.268 RESID 25 (I): C 177.912 177.912 178.050 -0.138 RESID 25 (I): CA 66.038 66.038 65.178 0.860 RESID 25 (I): CB 38.485 38.485 38.063 0.422 RESID 25 (I): H 8.057 8.057 8.028 0.029 RESID 26 (E): N 117.081 117.081 119.784 -2.703 RESID 26 (E): HA 3.555 3.555 3.984 -0.429 RESID 26 (E): C 178.523 178.523 179.396 -0.873 RESID 26 (E): CA 60.625 60.625 59.216 1.409 RESID 26 (E): CB 29.821 29.821 29.625 0.196 RESID 26 (E): H 8.504 8.504 8.292 0.212 RESID 27 (G): N 102.731 102.731 107.466 -4.735 RESID 27 (G): C 175.925 175.925 176.453 -0.528 RESID 27 (G): CA 46.833 46.833 46.832 0.001 RESID 27 (G): H 8.231 8.231 8.012 0.219 RESID 28 (K): N 119.316 119.316 121.621 -2.305 RESID 28 (K): HA 4.110 4.110 4.149 -0.039 RESID 28 (K): CA 59.029 59.029 58.200 0.829 RESID 28 (K): CB 32.916 32.916 31.770 1.146 RESID 28 (K): H 7.640 7.640 8.027 -0.387 RESID 29 (V): N 118.845 118.845 119.480 -0.635 RESID 29 (V): HA 3.450 3.450 3.704 -0.254 RESID 29 (V): C 177.259 177.259 177.683 -0.424 RESID 29 (V): CA 65.737 65.737 65.195 0.542 RESID 29 (V): CB 31.317 31.317 31.730 -0.413 RESID 29 (V): H 8.577 8.577 7.505 1.072 RESID 30 (R): N 115.480 115.480 118.645 -3.165 RESID 30 (R): HA 3.820 3.820 4.104 -0.284 RESID 30 (R): C 176.717 176.717 177.240 -0.523 RESID 30 (R): CA 58.648 58.648 58.401 0.247 RESID 30 (R): CB 30.101 30.101 30.075 0.026 RESID 30 (R): H 8.083 8.083 7.533 0.550 RESID 31 (K): N 114.395 114.395 116.051 -1.656 RESID 31 (K): HA 4.191 4.191 4.303 -0.112 RESID 31 (K): C 176.870 176.870 176.790 0.080 RESID 31 (K): CA 56.242 56.242 55.437 0.805 RESID 31 (K): CB 32.924 32.924 32.724 0.200 RESID 31 (K): H 6.757 6.757 7.943 -1.186 RESID 32 (L): N 121.290 121.290 122.249 -0.959 RESID 32 (L): HA 4.095 4.095 4.189 -0.094 RESID 32 (L): C 177.398 177.398 177.221 0.177 RESID 32 (L): CA 54.653 54.653 55.004 -0.351 RESID 32 (L): CB 41.308 41.308 41.837 -0.528 RESID 32 (L): H 7.386 7.386 7.386 -0.000 RESID 33 (Q): N 124.330 124.330 124.314 0.016 RESID 33 (Q): HA 4.090 4.090 4.219 -0.129 RESID 33 (Q): C 175.661 175.661 177.527 -1.866 RESID 33 (Q): CA 56.895 56.895 57.720 -0.825 RESID 33 (Q): CB 28.077 28.077 29.206 -1.129 RESID 33 (Q): H 8.650 8.650 8.520 0.130 RESID 34 (G): N 109.990 109.990 107.677 2.313 RESID 34 (G): C 173.911 173.911 175.374 -1.463 RESID 34 (G): CA 45.544 45.544 45.685 -0.142 RESID 34 (G): H 8.759 8.759 8.242 0.517 RESID 35 (V): N 119.540 119.540 121.454 -1.914 RESID 35 (V): HA 3.850 3.850 3.952 -0.102 RESID 35 (V): C 175.759 175.759 176.052 -0.293 RESID 35 (V): CA 63.803 63.803 63.842 -0.039 RESID 35 (V): CB 31.426 31.426 32.473 -1.047 RESID 35 (V): H 7.600 7.600 7.819 -0.219 RESID 36 (V): N 130.030 130.030 124.879 5.151 RESID 36 (V): HA 3.912 3.912 4.046 -0.134 RESID 36 (V): C 176.023 176.023 175.412 0.611 RESID 36 (V): CA 64.200 64.200 64.487 -0.287 RESID 36 (V): CB 33.680 33.680 32.783 0.897 RESID 36 (V): H 9.141 9.141 8.959 0.182 RESID 37 (R): N 116.750 116.750 114.812 1.938 RESID 37 (R): HA 4.641 4.641 4.528 0.113 RESID 37 (R): C 173.230 173.230 173.292 -0.062 RESID 37 (R): CA 55.581 55.581 54.792 0.789 RESID 37 (R): CB 33.937 33.937 32.814 1.123 RESID 37 (R): H 7.859 7.859 7.766 0.093 RESID 38 (V): N 119.900 119.900 120.939 -1.039 RESID 38 (V): HA 4.979 4.979 4.674 0.305 RESID 38 (V): C 171.841 171.841 174.503 -2.662 RESID 38 (V): CA 59.637 59.637 60.429 -0.792 RESID 38 (V): CB 33.359 33.359 34.704 -1.345 RESID 38 (V): H 8.785 8.785 8.465 0.320 RESID 39 (K): N 126.750 126.750 130.095 -3.345 RESID 39 (K): HA 4.810 4.810 4.655 0.155 RESID 39 (K): C 175.634 175.634 174.514 1.120 RESID 39 (K): CA 54.438 54.438 54.446 -0.008 RESID 39 (K): CB 35.357 35.357 34.650 0.707 RESID 39 (K): H 8.360 8.360 8.832 -0.472 RESID 40 (V): N 131.410 131.410 125.912 5.498 RESID 40 (V): HA 4.787 4.787 4.419 0.368 RESID 40 (V): C 173.522 173.522 175.199 -1.677 RESID 40 (V): CA 60.968 60.968 61.446 -0.478 RESID 40 (V): CB 32.403 32.403 33.943 -1.540 RESID 40 (V): H 10.183 10.183 8.560 1.623 RESID 41 (S): N 120.470 120.470 120.476 -0.006 RESID 41 (S): HA 4.852 4.852 4.867 -0.015 RESID 41 (S): C 175.217 175.217 175.018 0.199 RESID 41 (S): CA 55.039 55.039 55.610 -0.571 RESID 41 (S): CB 64.710 64.710 63.282 1.428 RESID 41 (S): H 8.868 8.868 8.389 0.478 RESID 42 (L): N 130.390 130.390 127.338 3.052 RESID 42 (L): HA 4.810 4.810 4.308 0.502 RESID 42 (L): C 179.982 179.982 177.693 2.289 RESID 42 (L): CA 57.875 57.875 57.203 0.673 RESID 42 (L): CB 42.030 42.030 41.681 0.349 RESID 42 (L): H 8.998 8.998 8.796 0.202 RESID 44 (N): N 116.079 116.079 118.301 -2.222 RESID 44 (N): HA 4.844 4.844 4.816 0.028 RESID 44 (N): C 173.786 173.786 174.320 -0.534 RESID 44 (N): CA 52.290 52.290 52.687 -0.397 RESID 44 (N): CB 38.180 38.180 39.440 -1.260 RESID 44 (N): H 7.812 7.812 7.443 0.369 RESID 45 (Q): N 117.658 117.658 114.560 3.098 RESID 45 (Q): HA 3.601 3.601 3.917 -0.316 RESID 45 (Q): C 175.314 175.314 173.792 1.522 RESID 45 (Q): CA 56.930 56.930 57.215 -0.285 RESID 45 (Q): CB 26.061 26.061 26.467 -0.406 RESID 45 (Q): H 7.679 7.679 7.778 -0.099 RESID 46 (E): N 116.510 116.510 116.083 0.427 RESID 46 (E): HA 5.694 5.694 4.754 0.940 RESID 46 (E): C 173.869 173.869 173.845 0.024 RESID 46 (E): CA 54.395 54.395 53.889 0.506 RESID 46 (E): CB 35.531 35.531 34.152 1.379 RESID 46 (E): H 7.780 7.780 7.812 -0.032 RESID 47 (A): N 124.870 124.870 122.418 2.452 RESID 47 (A): HA 5.107 5.107 4.721 0.386 RESID 47 (A): C 174.758 174.758 175.116 -0.358 RESID 47 (A): CA 49.798 49.798 50.799 -1.001 RESID 47 (A): CB 22.076 22.076 21.845 0.231 RESID 47 (A): H 9.170 9.170 8.846 0.324 RESID 48 (V): N 123.890 123.890 124.311 -0.421 RESID 48 (V): HA 4.572 4.572 4.595 -0.023 RESID 48 (V): C 176.217 176.217 174.630 1.587 RESID 48 (V): CA 62.644 62.644 61.448 1.196 RESID 48 (V): CB 32.533 32.533 33.477 -0.944 RESID 48 (V): H 8.930 8.930 8.964 -0.034 RESID 49 (I): N 129.890 129.890 128.923 0.967 RESID 49 (I): HA 4.840 4.840 4.462 0.378 RESID 49 (I): C 174.619 174.619 174.734 -0.115 RESID 49 (I): CA 60.410 60.410 60.550 -0.140 RESID 49 (I): CB 40.917 40.917 40.107 0.810 RESID 49 (I): H 9.340 9.340 9.316 0.024 RESID 50 (T): N 125.910 125.910 124.696 1.214 RESID 50 (T): HA 5.486 5.486 4.771 0.715 RESID 50 (T): C 174.286 174.286 173.689 0.597 RESID 50 (T): CA 61.871 61.871 62.657 -0.786 RESID 50 (T): CB 68.762 68.762 69.397 -0.635 RESID 50 (T): H 9.225 9.225 9.055 0.170 RESID 51 (Y): N 127.720 127.720 125.615 2.105 RESID 51 (Y): HA 5.665 5.665 5.037 0.628 RESID 51 (Y): C 171.758 171.758 172.863 -1.105 RESID 51 (Y): CA 55.125 55.125 55.439 -0.314 RESID 51 (Y): CB 41.544 41.544 40.552 0.992 RESID 51 (Y): H 9.846 9.846 9.363 0.483 RESID 52 (Q): N 120.470 120.470 117.657 2.813 RESID 52 (Q): HA 5.023 5.023 4.572 0.451 RESID 52 (Q): C 175.286 175.286 173.920 1.366 RESID 52 (Q): CA 51.989 51.989 52.130 -0.141 RESID 52 (Q): H 9.072 9.072 8.453 0.619 RESID 53 (P): CA 63.718 63.718 64.407 -0.689 RESID 53 (P): CB 32.403 32.403 32.095 0.308 RESID 54 (Y): N 114.650 114.650 117.537 -2.887 RESID 54 (Y): HA 4.401 4.401 4.449 -0.048 RESID 54 (Y): C 175.689 175.689 175.090 0.599 RESID 54 (Y): CA 58.734 58.734 58.953 -0.219 RESID 54 (Y): CB 37.572 37.572 38.682 -1.110 RESID 54 (Y): H 8.158 8.158 8.057 0.101 RESID 55 (L): N 117.788 117.788 117.884 -0.096 RESID 55 (L): HA 4.412 4.412 4.404 0.008 RESID 55 (L): C 175.786 175.786 176.870 -1.084 RESID 55 (L): CA 55.039 55.039 54.913 0.126 RESID 55 (L): CB 45.869 45.869 43.407 2.462 RESID 55 (L): H 7.968 7.968 7.312 0.656 RESID 56 (I): N 121.565 121.565 118.359 3.206 RESID 56 (I): HA 4.421 4.421 4.373 0.048 RESID 56 (I): C 170.396 170.396 174.359 -3.963 RESID 56 (I): CA 61.355 61.355 59.468 1.887 RESID 56 (I): CB 40.787 40.787 41.457 -0.670 RESID 56 (I): H 8.211 8.211 7.836 0.375 RESID 57 (Q): N 119.400 119.400 124.596 -5.196 RESID 57 (Q): HA 4.993 4.993 4.873 0.120 RESID 57 (Q): C 175.911 175.911 174.746 1.165 RESID 57 (Q): CA 52.247 52.247 54.654 -2.407 RESID 57 (Q): CB 29.884 29.884 28.524 1.360 RESID 57 (Q): H 7.953 7.953 8.661 -0.708 RESID 58 (P): CA 66.080 66.080 65.653 0.427 RESID 58 (P): CB 31.800 31.800 31.920 -0.120 RESID 59 (E): N 116.700 116.700 118.870 -2.170 RESID 59 (E): HA 3.577 3.577 3.974 -0.397 RESID 59 (E): C 177.634 177.634 178.124 -0.490 RESID 59 (E): CA 61.355 61.355 59.871 1.484 RESID 59 (E): CB 28.407 28.407 29.003 -0.596 RESID 59 (E): H 9.588 9.588 8.613 0.975 RESID 60 (D): N 116.670 116.670 118.409 -1.739 RESID 60 (D): HA 4.271 4.271 4.421 -0.150 RESID 60 (D): C 178.898 178.898 178.507 0.391 RESID 60 (D): CA 56.887 56.887 57.019 -0.132 RESID 60 (D): CB 40.726 40.726 40.374 0.352 RESID 60 (D): H 6.994 6.994 8.360 -1.366 RESID 61 (L): N 120.023 120.023 118.617 1.406 RESID 61 (L): HA 3.759 3.759 4.236 -0.477 RESID 61 (L): C 177.009 177.009 178.245 -1.236 RESID 61 (L): CA 58.219 58.219 57.512 0.707 RESID 61 (L): CB 41.565 41.565 41.424 0.141 RESID 61 (L): H 7.220 7.220 7.494 -0.274 RESID 62 (R): N 117.758 117.758 119.731 -1.973 RESID 62 (R): HA 4.710 4.710 3.880 0.830 RESID 62 (R): C 177.676 177.676 177.880 -0.204 RESID 62 (R): CA 59.422 59.422 59.813 -0.391 RESID 62 (R): CB 28.971 28.971 29.693 -0.722 RESID 62 (R): H 8.034 8.034 7.723 0.311 RESID 63 (D): N 119.490 119.490 117.094 2.396 RESID 63 (D): HA 4.388 4.388 4.414 -0.026 RESID 63 (D): C 178.190 178.190 177.927 0.263 RESID 63 (D): CA 57.660 57.660 56.994 0.666 RESID 63 (D): CB 39.093 39.093 40.577 -1.484 RESID 63 (D): H 8.187 8.187 7.902 0.285 RESID 64 (H): N 119.289 119.289 118.816 0.473 RESID 64 (H): HA 4.359 4.359 4.269 0.090 RESID 64 (H): C 178.607 178.607 177.888 0.719 RESID 64 (H): CA 60.324 60.324 59.177 1.147 RESID 64 (H): CB 30.400 30.400 29.901 0.499 RESID 64 (H): H 8.250 8.250 7.407 0.843 RESID 65 (V): N 119.590 119.590 119.920 -0.330 RESID 65 (V): HA 3.722 3.722 3.657 0.065 RESID 65 (V): CA 66.940 66.940 66.193 0.747 RESID 65 (V): CB 31.813 31.813 31.367 0.446 RESID 65 (V): H 7.638 7.638 7.792 -0.154 RESID 66 (N): N 121.680 121.680 117.465 4.215 RESID 66 (N): HA 5.150 5.150 4.492 0.658 RESID 66 (N): C 180.454 180.454 177.191 3.263 RESID 66 (N): CA 55.683 55.683 55.777 -0.094 RESID 66 (N): CB 37.986 37.986 38.545 -0.559 RESID 66 (N): H 8.461 8.461 7.831 0.630 RESID 67 (D): N 120.750 120.750 120.260 0.490 RESID 67 (D): HA 4.440 4.440 4.433 0.007 RESID 67 (D): C 177.537 177.537 177.113 0.424 RESID 67 (D): CA 56.628 56.628 55.854 0.774 RESID 67 (D): CB 40.483 40.483 40.400 0.083 RESID 67 (D): H 8.385 8.385 7.807 0.578 RESID 68 (M): N 116.510 116.510 115.956 0.554 RESID 68 (M): HA 4.287 4.287 4.331 -0.044 RESID 68 (M): C 176.064 176.064 176.700 -0.636 RESID 68 (M): CA 56.672 56.672 55.125 1.547 RESID 68 (M): CB 33.933 33.933 32.913 1.020 RESID 68 (M): H 7.680 7.680 7.757 -0.077 RESID 69 (G): N 105.290 105.290 105.063 0.227 RESID 69 (G): C 173.640 173.640 174.539 -0.899 RESID 69 (G): CA 44.756 44.756 45.200 -0.444 RESID 69 (G): H 8.049 8.049 8.108 -0.059 RESID 70 (F): N 118.850 118.850 118.968 -0.118 RESID 70 (F): HA 4.736 4.736 4.655 0.081 RESID 70 (F): C 172.772 172.772 174.640 -1.868 RESID 70 (F): CA 56.859 56.859 56.714 0.145 RESID 70 (F): CB 40.570 40.570 40.080 0.490 RESID 70 (F): H 6.689 6.689 7.424 -0.735 RESID 71 (E): N 118.550 118.550 120.873 -2.323 RESID 71 (E): HA 4.710 4.710 4.674 0.036 RESID 71 (E): C 175.370 175.370 175.023 0.347 RESID 71 (E): CA 55.899 55.899 54.873 1.026 RESID 71 (E): CB 30.709 30.709 30.870 -0.161 RESID 71 (E): H 8.030 8.030 8.726 -0.696 RESID 72 (A): N 129.745 129.745 127.022 2.723 RESID 72 (A): HA 5.916 5.916 5.442 0.474 RESID 72 (A): C 176.245 176.245 175.969 0.276 RESID 72 (A): CA 49.669 49.669 50.407 -0.738 RESID 72 (A): CB 22.495 22.495 21.751 0.744 RESID 72 (A): H 9.580 9.580 8.626 0.954 RESID 73 (A): N 121.581 121.581 125.291 -3.710 RESID 73 (A): HA 4.521 4.521 4.850 -0.329 RESID 73 (A): C 176.162 176.162 176.185 -0.023 RESID 73 (A): CA 50.743 50.743 50.051 0.692 RESID 73 (A): CB 22.629 22.629 21.888 0.741 RESID 73 (A): H 8.633 8.633 8.608 0.025 RESID 74 (I): N 123.360 123.360 122.759 0.601 RESID 74 (I): HA 3.994 3.994 3.860 0.134 RESID 74 (I): C 176.217 176.217 176.740 -0.523 RESID 74 (I): CA 63.331 63.331 62.418 0.913 RESID 74 (I): CB 38.311 38.311 37.364 0.947 RESID 74 (I): H 8.962 8.962 8.662 0.300 RESID 75 (K): N 130.310 130.310 127.969 2.341 RESID 75 (K): HA 4.553 4.553 4.219 0.334 RESID 75 (K): C 175.217 175.217 176.356 -1.139 RESID 75 (K): CA 56.457 56.457 57.683 -1.226 RESID 75 (K): CB 33.272 33.272 33.148 0.124 RESID 75 (K): H 8.842 8.842 8.397 0.445 N HA C CA CB H RESID 5 (Q): 0.694 -0.220 -0.386 1.243 0.412 -0.184 RESID 6 (E): 1.249 0.772 -0.676 -1.415 3.006 0.537 RESID 7 (A): -0.856 -0.188 -1.900 -0.478 0.349 0.684 RESID 8 (V): -3.320 0.330 1.529 -0.444 0.653 -0.062 RESID 9 (V): 2.186 0.298 -3.099 -0.534 -0.087 0.282 RESID 10 (K): -1.185 0.313 0.122 -0.387 0.192 0.358 RESID 11 (L): -4.111 0.347 1.912 -1.996 -2.201 0.093 RESID 12 (R): 2.957 0.561 0.279 -0.553 -0.008 0.565 RESID 13 (V): -0.059 0.190 -1.632 -1.060 1.414 -0.049 RESID 14 (E): 0.503 0.195 -1.092 -1.129 0.760 0.218 RESID 15 (G): -0.094 ----- 0.788 -0.562 ----- 0.531 RESID 16 (M): 2.641 0.969 0.294 -0.253 ----- 1.135 RESID 17 (T): 11.409 ----- 0.740 -6.749 ----- 0.622 RESID 18 (C): -1.322 0.767 -0.283 -3.446 2.745 1.101 RESID 20 (S): 5.676 0.330 1.511 2.577 ----- -0.813 RESID 21 (C): 8.744 -0.217 0.868 2.647 1.354 -0.351 RESID 22 (V): -3.915 -0.420 -0.310 -0.103 0.292 -0.925 RESID 23 (S): -2.357 0.066 1.250 -0.499 -0.048 0.085 RESID 24 (S): 1.334 0.606 0.110 0.110 -0.629 0.679 RESID 25 (I): -0.201 -0.268 -0.138 0.860 0.422 0.029 RESID 26 (E): -2.703 -0.429 -0.873 1.409 0.196 0.212 RESID 27 (G): -4.735 ----- -0.528 0.001 ----- 0.219 RESID 28 (K): -2.305 -0.039 ----- 0.829 1.146 -0.387 RESID 29 (V): -0.635 -0.254 -0.424 0.542 -0.413 1.072 RESID 30 (R): -3.165 -0.284 -0.523 0.247 0.026 0.550 RESID 31 (K): -1.656 -0.112 0.080 0.805 0.200 -1.186 RESID 32 (L): -0.959 -0.094 0.177 -0.351 -0.528 -0.000 RESID 33 (Q): 0.016 -0.129 -1.866 -0.825 -1.129 0.130 RESID 34 (G): 2.313 ----- -1.463 -0.142 ----- 0.517 RESID 35 (V): -1.914 -0.102 -0.293 -0.039 -1.047 -0.219 RESID 36 (V): 5.151 -0.134 0.611 -0.287 0.897 0.182 RESID 37 (R): 1.938 0.113 -0.062 0.789 1.123 0.093 RESID 38 (V): -1.039 0.305 -2.662 -0.792 -1.345 0.320 RESID 39 (K): -3.345 0.155 1.120 -0.008 0.707 -0.472 RESID 40 (V): 5.498 0.368 -1.677 -0.478 -1.540 1.623 RESID 41 (S): -0.006 -0.015 0.199 -0.571 1.428 0.478 RESID 42 (L): 3.052 0.502 2.289 0.673 0.349 0.202 RESID 44 (N): -2.222 0.028 -0.534 -0.397 -1.260 0.369 RESID 45 (Q): 3.098 -0.316 1.522 -0.285 -0.406 -0.099 RESID 46 (E): 0.427 0.940 0.024 0.506 1.379 -0.032 RESID 47 (A): 2.452 0.386 -0.358 -1.001 0.231 0.324 RESID 48 (V): -0.421 -0.023 1.587 1.196 -0.944 -0.034 RESID 49 (I): 0.967 0.378 -0.115 -0.140 0.810 0.024 RESID 50 (T): 1.214 0.715 0.597 -0.786 -0.635 0.170 RESID 51 (Y): 2.105 0.628 -1.105 -0.314 0.992 0.483 RESID 52 (Q): 2.813 0.451 1.366 -0.141 ----- 0.619 RESID 53 (P): ----- ----- ----- -0.689 0.308 ----- RESID 54 (Y): -2.887 -0.048 0.599 -0.219 -1.110 0.101 RESID 55 (L): -0.096 0.008 -1.084 0.126 2.462 0.656 RESID 56 (I): 3.206 0.048 -3.963 1.887 -0.670 0.375 RESID 57 (Q): -5.196 0.120 1.165 -2.407 1.360 -0.708 RESID 58 (P): ----- ----- ----- 0.427 -0.120 ----- RESID 59 (E): -2.170 -0.397 -0.490 1.484 -0.596 0.975 RESID 60 (D): -1.739 -0.150 0.391 -0.132 0.352 -1.366 RESID 61 (L): 1.406 -0.477 -1.236 0.707 0.141 -0.274 RESID 62 (R): -1.973 0.830 -0.204 -0.391 -0.722 0.311 RESID 63 (D): 2.396 -0.026 0.263 0.666 -1.484 0.285 RESID 64 (H): 0.473 0.090 0.719 1.147 0.499 0.843 RESID 65 (V): -0.330 0.065 ----- 0.747 0.446 -0.154 RESID 66 (N): 4.215 0.658 3.263 -0.094 -0.559 0.630 RESID 67 (D): 0.490 0.007 0.424 0.774 0.083 0.578 RESID 68 (M): 0.554 -0.044 -0.636 1.547 1.020 -0.077 RESID 69 (G): 0.227 ----- -0.899 -0.444 ----- -0.059 RESID 70 (F): -0.118 0.081 -1.868 0.145 0.490 -0.735 RESID 71 (E): -2.323 0.036 0.347 1.026 -0.161 -0.696 RESID 72 (A): 2.723 0.474 0.276 -0.738 0.744 0.954 RESID 73 (A): -3.710 -0.329 -0.023 0.692 0.741 0.025 RESID 74 (I): 0.601 0.134 -0.523 0.913 0.947 0.300 RESID 75 (K): 2.341 0.334 -1.139 -1.226 0.124 0.445 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 68 Average Difference: -0.322 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 71 Average Difference: -0.132 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 66 Average Difference: 0.118 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 70 Average Difference: 0.067 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 62 Average Difference: -0.175 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 68 Average Difference: -0.180 +/- 0.545 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 120.897 0.348 RESID 4 (M): HA 4.302 4.302 4.022 0.280 RESID 4 (M): C 175.828 175.828 176.417 -0.589 RESID 4 (M): CA 56.414 56.414 56.141 0.273 RESID 4 (M): CB 32.361 32.361 32.256 0.105 RESID 4 (M): H 8.363 8.363 7.328 1.035 RESID 5 (Q): N 121.670 121.670 121.796 -0.126 RESID 5 (Q): HA 4.250 4.250 4.345 -0.095 RESID 5 (Q): C 175.245 175.245 175.589 -0.344 RESID 5 (Q): CA 56.500 56.500 55.937 0.563 RESID 5 (Q): CB 29.319 29.319 29.503 -0.184 RESID 5 (Q): H 8.266 8.266 8.514 -0.248 RESID 6 (E): N 120.500 120.500 119.174 1.326 RESID 6 (E): HA 4.777 4.777 4.011 0.766 RESID 6 (E): C 174.619 174.619 175.140 -0.521 RESID 6 (E): CA 55.039 55.039 56.418 -1.379 RESID 6 (E): CB 32.664 32.664 29.396 3.268 RESID 6 (E): H 8.238 8.238 7.786 0.452 RESID 7 (A): N 125.790 125.790 126.782 -0.992 RESID 7 (A): HA 4.562 4.562 4.756 -0.194 RESID 7 (A): C 173.633 173.633 175.279 -1.646 RESID 7 (A): CA 50.270 50.270 50.980 -0.710 RESID 7 (A): CB 22.412 22.412 21.634 0.778 RESID 7 (A): H 8.838 8.838 8.109 0.729 RESID 8 (V): N 117.770 117.770 120.233 -2.463 RESID 8 (V): HA 5.366 5.366 4.949 0.417 RESID 8 (V): C 176.717 176.717 175.482 1.235 RESID 8 (V): CA 60.582 60.582 61.137 -0.555 RESID 8 (V): CB 34.923 34.923 34.623 0.300 RESID 8 (V): H 8.340 8.340 8.359 -0.019 RESID 9 (V): N 128.140 128.140 127.145 0.995 RESID 9 (V): HA 4.825 4.825 4.457 0.368 RESID 9 (V): C 170.910 170.910 174.350 -3.440 RESID 9 (V): CA 59.121 59.121 60.804 -1.683 RESID 9 (V): CB 34.879 34.879 34.958 -0.079 RESID 9 (V): H 9.560 9.560 9.283 0.277 RESID 10 (K): N 126.441 126.441 126.425 0.016 RESID 10 (K): HA 5.396 5.396 5.000 0.396 RESID 10 (K): C 175.078 175.078 175.109 -0.031 RESID 10 (K): CA 54.395 54.395 54.949 -0.554 RESID 10 (K): CB 34.184 34.184 33.931 0.252 RESID 10 (K): H 8.821 8.821 8.472 0.349 RESID 11 (L): N 119.930 119.930 123.004 -3.074 RESID 11 (L): HA 5.371 5.371 4.921 0.450 RESID 11 (L): C 177.801 177.801 175.766 2.035 RESID 11 (L): CA 51.903 51.903 53.309 -1.405 RESID 11 (L): CB 43.914 43.914 45.963 -2.049 RESID 11 (L): H 9.277 9.277 8.990 0.287 RESID 12 (R): N 125.200 125.200 122.751 2.449 RESID 12 (R): HA 4.904 4.904 4.340 0.564 RESID 12 (R): C 175.773 175.773 174.836 0.937 RESID 12 (R): CA 55.641 55.641 56.232 -0.591 RESID 12 (R): CB 31.013 31.013 31.020 -0.007 RESID 12 (R): H 9.300 9.300 8.392 0.908 RESID 13 (V): N 126.780 126.780 127.586 -0.806 RESID 13 (V): HA 4.511 4.511 4.166 0.345 RESID 13 (V): C 174.564 174.564 175.384 -0.820 RESID 13 (V): CA 61.785 61.785 61.684 0.101 RESID 13 (V): CB 33.706 33.706 32.882 0.824 RESID 13 (V): H 8.110 8.110 7.989 0.121 RESID 14 (E): N 126.510 126.510 127.629 -1.119 RESID 14 (E): HA 4.665 4.665 4.444 0.221 RESID 14 (E): C 176.426 176.426 177.605 -1.179 RESID 14 (E): CA 55.383 55.383 56.117 -0.734 RESID 14 (E): CB 31.621 31.621 30.268 1.353 RESID 14 (E): H 9.100 9.100 8.872 0.228 RESID 15 (G): N 108.020 108.020 108.287 -0.267 RESID 15 (G): C 175.884 175.884 175.093 0.791 RESID 15 (G): CA 44.900 44.900 44.966 -0.066 RESID 15 (G): H 8.680 8.680 7.897 0.783 RESID 16 (M): N 120.590 120.590 120.215 0.375 RESID 16 (M): HA 4.880 4.880 4.387 0.493 RESID 16 (M): C 177.342 177.342 175.980 1.362 RESID 16 (M): CA 56.672 56.672 56.310 0.362 RESID 16 (M): H 9.033 9.033 7.871 1.162 RESID 17 (T): N 123.321 123.321 116.144 7.177 RESID 17 (T): C 176.231 176.231 174.088 2.143 RESID 17 (T): CA 57.114 57.114 60.382 -3.268 RESID 17 (T): H 8.591 8.591 8.401 0.190 RESID 18 (C): N 120.560 120.560 117.297 3.263 RESID 18 (C): HA 5.060 5.060 4.181 0.879 RESID 18 (C): C 174.467 174.467 174.716 -0.249 RESID 18 (C): CA 57.500 57.500 60.013 -2.513 RESID 18 (C): CB 30.996 30.996 27.710 3.285 RESID 18 (C): H 8.809 8.809 8.330 0.479 RESID 20 (S): N 123.434 123.434 123.717 -0.283 RESID 20 (S): HA 4.461 4.461 4.467 -0.006 RESID 20 (S): C 177.009 177.009 175.106 1.903 RESID 20 (S): CA 62.214 62.214 57.435 4.779 RESID 20 (S): H 8.297 8.297 8.778 -0.481 RESID 21 (C): N 125.740 125.740 123.273 2.467 RESID 21 (C): HA 4.060 4.060 4.265 -0.205 RESID 21 (C): C 177.495 177.495 175.823 1.672 RESID 21 (C): CA 63.546 63.546 61.665 1.881 RESID 21 (C): CB 28.800 28.800 27.671 1.129 RESID 21 (C): H 7.861 7.861 8.406 -0.545 RESID 22 (V): N 118.130 118.130 119.710 -1.580 RESID 22 (V): HA 3.210 3.210 3.482 -0.272 RESID 22 (V): C 177.843 177.843 177.934 -0.091 RESID 22 (V): CA 66.425 66.425 67.284 -0.859 RESID 22 (V): CB 31.534 31.534 31.358 0.176 RESID 22 (V): H 6.860 6.860 8.106 -1.246 RESID 23 (S): N 112.820 112.820 114.205 -1.385 RESID 23 (S): HA 4.220 4.220 4.198 0.022 RESID 23 (S): C 178.162 178.162 176.751 1.411 RESID 23 (S): CA 61.398 61.398 61.666 -0.268 RESID 23 (S): CB 62.550 62.550 62.925 -0.375 RESID 23 (S): H 8.341 8.341 7.814 0.527 RESID 24 (S): N 119.341 119.341 118.151 1.190 RESID 24 (S): HA 4.859 4.859 4.246 0.613 RESID 24 (S): C 176.856 176.856 176.578 0.278 RESID 24 (S): CA 61.570 61.570 61.695 -0.125 RESID 24 (S): CB 62.506 62.506 63.248 -0.742 RESID 24 (S): H 8.286 8.286 7.411 0.875 RESID 25 (I): N 122.340 122.340 122.268 0.072 RESID 25 (I): HA 3.592 3.592 3.734 -0.142 RESID 25 (I): C 177.912 177.912 177.356 0.556 RESID 25 (I): CA 66.038 66.038 65.010 1.028 RESID 25 (I): CB 38.485 38.485 37.582 0.903 RESID 25 (I): H 8.057 8.057 8.467 -0.410 RESID 26 (E): N 117.081 117.081 120.090 -3.009 RESID 26 (E): HA 3.555 3.555 3.919 -0.364 RESID 26 (E): C 178.523 178.523 179.188 -0.665 RESID 26 (E): CA 60.625 60.625 59.577 1.048 RESID 26 (E): CB 29.821 29.821 29.350 0.471 RESID 26 (E): H 8.504 8.504 7.991 0.513 RESID 27 (G): N 102.731 102.731 106.178 -3.447 RESID 27 (G): C 175.925 175.925 176.183 -0.258 RESID 27 (G): CA 46.833 46.833 46.587 0.246 RESID 27 (G): H 8.231 8.231 7.826 0.405 RESID 28 (K): N 119.316 119.316 121.900 -2.584 RESID 28 (K): HA 4.110 4.110 4.168 -0.058 RESID 28 (K): CA 59.029 59.029 58.431 0.598 RESID 28 (K): CB 32.916 32.916 32.101 0.815 RESID 28 (K): H 7.640 7.640 7.605 0.035 RESID 29 (V): N 118.845 118.845 119.556 -0.711 RESID 29 (V): HA 3.450 3.450 3.891 -0.441 RESID 29 (V): C 177.259 177.259 178.254 -0.995 RESID 29 (V): CA 65.737 65.737 65.540 0.197 RESID 29 (V): CB 31.317 31.317 31.857 -0.540 RESID 29 (V): H 8.577 8.577 7.720 0.857 RESID 30 (R): N 115.480 115.480 117.811 -2.331 RESID 30 (R): HA 3.820 3.820 4.118 -0.298 RESID 30 (R): C 176.717 176.717 177.208 -0.491 RESID 30 (R): CA 58.648 58.648 57.914 0.734 RESID 30 (R): CB 30.101 30.101 29.612 0.489 RESID 30 (R): H 8.083 8.083 7.524 0.559 RESID 31 (K): N 114.395 114.395 116.343 -1.948 RESID 31 (K): HA 4.191 4.191 4.260 -0.069 RESID 31 (K): C 176.870 176.870 176.751 0.119 RESID 31 (K): CA 56.242 56.242 55.535 0.707 RESID 31 (K): CB 32.924 32.924 32.831 0.093 RESID 31 (K): H 6.757 6.757 7.628 -0.871 RESID 32 (L): N 121.290 121.290 122.320 -1.030 RESID 32 (L): HA 4.095 4.095 4.160 -0.065 RESID 32 (L): C 177.398 177.398 177.126 0.272 RESID 32 (L): CA 54.653 54.653 55.165 -0.512 RESID 32 (L): CB 41.308 41.308 41.988 -0.680 RESID 32 (L): H 7.386 7.386 7.431 -0.045 RESID 33 (Q): N 124.330 124.330 123.771 0.559 RESID 33 (Q): HA 4.090 4.090 4.226 -0.136 RESID 33 (Q): C 175.661 175.661 177.619 -1.958 RESID 33 (Q): CA 56.895 56.895 57.593 -0.697 RESID 33 (Q): CB 28.077 28.077 29.024 -0.947 RESID 33 (Q): H 8.650 8.650 8.498 0.152 RESID 34 (G): N 109.990 109.990 107.743 2.247 RESID 34 (G): C 173.911 173.911 175.256 -1.345 RESID 34 (G): CA 45.544 45.544 45.582 -0.038 RESID 34 (G): H 8.759 8.759 8.114 0.645 RESID 35 (V): N 119.540 119.540 121.642 -2.102 RESID 35 (V): HA 3.850 3.850 3.993 -0.143 RESID 35 (V): C 175.759 175.759 176.130 -0.371 RESID 35 (V): CA 63.803 63.803 63.766 0.038 RESID 35 (V): CB 31.426 31.426 32.567 -1.141 RESID 35 (V): H 7.600 7.600 7.803 -0.203 RESID 36 (V): N 130.030 130.030 124.912 5.118 RESID 36 (V): HA 3.912 3.912 4.042 -0.130 RESID 36 (V): C 176.023 176.023 175.907 0.116 RESID 36 (V): CA 64.200 64.200 63.996 0.204 RESID 36 (V): CB 33.680 33.680 32.662 1.018 RESID 36 (V): H 9.141 9.141 8.754 0.387 RESID 37 (R): N 116.750 116.750 115.208 1.542 RESID 37 (R): HA 4.641 4.641 4.547 0.094 RESID 37 (R): C 173.230 173.230 173.187 0.043 RESID 37 (R): CA 55.581 55.581 55.326 0.255 RESID 37 (R): CB 33.937 33.937 34.749 -0.812 RESID 37 (R): H 7.859 7.859 7.708 0.151 RESID 38 (V): N 119.900 119.900 121.592 -1.692 RESID 38 (V): HA 4.979 4.979 4.633 0.346 RESID 38 (V): C 171.841 171.841 174.018 -2.177 RESID 38 (V): CA 59.637 59.637 60.238 -0.601 RESID 38 (V): CB 33.359 33.359 33.889 -0.530 RESID 38 (V): H 8.785 8.785 8.520 0.265 RESID 39 (K): N 126.750 126.750 129.649 -2.899 RESID 39 (K): HA 4.810 4.810 4.653 0.157 RESID 39 (K): C 175.634 175.634 174.329 1.305 RESID 39 (K): CA 54.438 54.438 53.854 0.584 RESID 39 (K): CB 35.357 35.357 34.108 1.249 RESID 39 (K): H 8.360 8.360 8.603 -0.243 RESID 40 (V): N 131.410 131.410 125.606 5.804 RESID 40 (V): HA 4.787 4.787 4.294 0.493 RESID 40 (V): C 173.522 173.522 175.247 -1.725 RESID 40 (V): CA 60.968 60.968 60.787 0.181 RESID 40 (V): CB 32.403 32.403 33.789 -1.386 RESID 40 (V): H 10.183 10.183 8.556 1.627 RESID 41 (S): N 120.470 120.470 121.209 -0.739 RESID 41 (S): HA 4.852 4.852 4.825 0.027 RESID 41 (S): C 175.217 175.217 175.083 0.134 RESID 41 (S): CA 55.039 55.039 55.853 -0.814 RESID 41 (S): CB 64.710 64.710 63.418 1.292 RESID 41 (S): H 8.868 8.868 8.297 0.571 RESID 42 (L): N 130.390 130.390 126.140 4.250 RESID 42 (L): HA 4.810 4.810 4.437 0.373 RESID 42 (L): C 179.982 179.982 177.457 2.525 RESID 42 (L): CA 57.875 57.875 57.048 0.827 RESID 42 (L): CB 42.030 42.030 41.680 0.350 RESID 42 (L): H 8.998 8.998 8.835 0.163 RESID 44 (N): N 116.079 116.079 117.855 -1.776 RESID 44 (N): HA 4.844 4.844 4.898 -0.054 RESID 44 (N): C 173.786 173.786 174.458 -0.672 RESID 44 (N): CA 52.290 52.290 52.634 -0.344 RESID 44 (N): CB 38.180 38.180 39.129 -0.949 RESID 44 (N): H 7.812 7.812 7.486 0.326 RESID 45 (Q): N 117.658 117.658 114.525 3.133 RESID 45 (Q): HA 3.601 3.601 3.976 -0.375 RESID 45 (Q): C 175.314 175.314 173.937 1.377 RESID 45 (Q): CA 56.930 56.930 57.161 -0.231 RESID 45 (Q): CB 26.061 26.061 26.244 -0.183 RESID 45 (Q): H 7.679 7.679 7.807 -0.128 RESID 46 (E): N 116.510 116.510 116.121 0.389 RESID 46 (E): HA 5.694 5.694 4.843 0.851 RESID 46 (E): C 173.869 173.869 173.860 0.009 RESID 46 (E): CA 54.395 54.395 53.984 0.411 RESID 46 (E): CB 35.531 35.531 34.224 1.307 RESID 46 (E): H 7.780 7.780 7.800 -0.020 RESID 47 (A): N 124.870 124.870 121.971 2.899 RESID 47 (A): HA 5.107 5.107 4.595 0.512 RESID 47 (A): C 174.758 174.758 174.948 -0.190 RESID 47 (A): CA 49.798 49.798 50.881 -1.083 RESID 47 (A): CB 22.076 22.076 21.710 0.366 RESID 47 (A): H 9.170 9.170 8.853 0.317 RESID 48 (V): N 123.890 123.890 124.530 -0.640 RESID 48 (V): HA 4.572 4.572 4.651 -0.079 RESID 48 (V): C 176.217 176.217 174.791 1.426 RESID 48 (V): CA 62.644 62.644 60.251 2.393 RESID 48 (V): CB 32.533 32.533 33.258 -0.725 RESID 48 (V): H 8.930 8.930 8.925 0.005 RESID 49 (I): N 129.890 129.890 128.593 1.297 RESID 49 (I): HA 4.840 4.840 4.451 0.389 RESID 49 (I): C 174.619 174.619 174.892 -0.273 RESID 49 (I): CA 60.410 60.410 60.474 -0.064 RESID 49 (I): CB 40.917 40.917 39.609 1.308 RESID 49 (I): H 9.340 9.340 9.322 0.018 RESID 50 (T): N 125.910 125.910 124.736 1.174 RESID 50 (T): HA 5.486 5.486 4.771 0.715 RESID 50 (T): C 174.286 174.286 173.659 0.627 RESID 50 (T): CA 61.871 61.871 62.699 -0.828 RESID 50 (T): CB 68.762 68.762 69.457 -0.695 RESID 50 (T): H 9.225 9.225 9.044 0.181 RESID 51 (Y): N 127.720 127.720 125.630 2.090 RESID 51 (Y): HA 5.665 5.665 5.040 0.625 RESID 51 (Y): C 171.758 171.758 172.847 -1.089 RESID 51 (Y): CA 55.125 55.125 55.426 -0.301 RESID 51 (Y): CB 41.544 41.544 40.550 0.994 RESID 51 (Y): H 9.846 9.846 9.352 0.494 RESID 52 (Q): N 120.470 120.470 118.088 2.382 RESID 52 (Q): HA 5.023 5.023 4.600 0.423 RESID 52 (Q): C 175.286 175.286 173.953 1.333 RESID 52 (Q): CA 51.989 51.989 51.087 0.902 RESID 52 (Q): H 9.072 9.072 8.523 0.549 RESID 53 (P): CA 63.718 63.718 64.314 -0.596 RESID 53 (P): CB 32.403 32.403 32.126 0.277 RESID 54 (Y): N 114.650 114.650 116.719 -2.069 RESID 54 (Y): HA 4.401 4.401 4.389 0.012 RESID 54 (Y): C 175.689 175.689 175.819 -0.130 RESID 54 (Y): CA 58.734 58.734 59.417 -0.683 RESID 54 (Y): CB 37.572 37.572 38.974 -1.402 RESID 54 (Y): H 8.158 8.158 7.994 0.164 RESID 55 (L): N 117.788 117.788 117.771 0.017 RESID 55 (L): HA 4.412 4.412 4.403 0.009 RESID 55 (L): C 175.786 175.786 176.838 -1.052 RESID 55 (L): CA 55.039 55.039 54.967 0.072 RESID 55 (L): CB 45.869 45.869 43.400 2.469 RESID 55 (L): H 7.968 7.968 7.297 0.671 RESID 56 (I): N 121.565 121.565 118.375 3.190 RESID 56 (I): HA 4.421 4.421 4.388 0.033 RESID 56 (I): C 170.396 170.396 174.293 -3.897 RESID 56 (I): CA 61.355 61.355 59.389 1.966 RESID 56 (I): CB 40.787 40.787 41.577 -0.790 RESID 56 (I): H 8.211 8.211 7.931 0.280 RESID 57 (Q): N 119.400 119.400 124.727 -5.327 RESID 57 (Q): HA 4.993 4.993 4.861 0.132 RESID 57 (Q): C 175.911 175.911 174.763 1.148 RESID 57 (Q): CA 52.247 52.247 54.826 -2.579 RESID 57 (Q): CB 29.884 29.884 28.598 1.286 RESID 57 (Q): H 7.953 7.953 8.664 -0.711 RESID 58 (P): CA 66.080 66.080 65.629 0.451 RESID 58 (P): CB 31.800 31.800 31.893 -0.093 RESID 59 (E): N 116.700 116.700 119.180 -2.480 RESID 59 (E): HA 3.577 3.577 3.965 -0.388 RESID 59 (E): C 177.634 177.634 178.170 -0.536 RESID 59 (E): CA 61.355 61.355 59.823 1.532 RESID 59 (E): CB 28.407 28.407 28.974 -0.567 RESID 59 (E): H 9.588 9.588 8.627 0.961 RESID 60 (D): N 116.670 116.670 118.257 -1.587 RESID 60 (D): HA 4.271 4.271 4.402 -0.131 RESID 60 (D): C 178.898 178.898 178.492 0.406 RESID 60 (D): CA 56.887 56.887 57.335 -0.448 RESID 60 (D): CB 40.726 40.726 40.494 0.232 RESID 60 (D): H 6.994 6.994 8.321 -1.327 RESID 61 (L): N 120.023 120.023 118.804 1.219 RESID 61 (L): HA 3.759 3.759 4.206 -0.447 RESID 61 (L): C 177.009 177.009 178.159 -1.150 RESID 61 (L): CA 58.219 58.219 57.662 0.557 RESID 61 (L): CB 41.565 41.565 41.388 0.177 RESID 61 (L): H 7.220 7.220 7.487 -0.267 RESID 62 (R): N 117.758 117.758 119.554 -1.796 RESID 62 (R): HA 4.710 4.710 3.792 0.918 RESID 62 (R): C 177.676 177.676 177.940 -0.264 RESID 62 (R): CA 59.422 59.422 59.859 -0.437 RESID 62 (R): CB 28.971 28.971 29.697 -0.726 RESID 62 (R): H 8.034 8.034 7.910 0.124 RESID 63 (D): N 119.490 119.490 117.579 1.911 RESID 63 (D): HA 4.388 4.388 4.400 -0.012 RESID 63 (D): C 178.190 178.190 178.236 -0.046 RESID 63 (D): CA 57.660 57.660 56.872 0.788 RESID 63 (D): CB 39.093 39.093 40.711 -1.618 RESID 63 (D): H 8.187 8.187 7.780 0.407 RESID 64 (H): N 119.289 119.289 119.748 -0.459 RESID 64 (H): HA 4.359 4.359 4.309 0.050 RESID 64 (H): C 178.607 178.607 177.530 1.077 RESID 64 (H): CA 60.324 60.324 58.943 1.381 RESID 64 (H): CB 30.400 30.400 29.492 0.908 RESID 64 (H): H 8.250 8.250 7.477 0.773 RESID 65 (V): N 119.590 119.590 118.075 1.515 RESID 65 (V): HA 3.722 3.722 3.366 0.356 RESID 65 (V): CA 66.940 66.940 65.329 1.611 RESID 65 (V): CB 31.813 31.813 30.629 1.184 RESID 65 (V): H 7.638 7.638 7.761 -0.123 RESID 66 (N): N 121.680 121.680 118.195 3.485 RESID 66 (N): HA 5.150 5.150 4.450 0.700 RESID 66 (N): C 180.454 180.454 177.154 3.300 RESID 66 (N): CA 55.683 55.683 55.972 -0.290 RESID 66 (N): CB 37.986 37.986 38.596 -0.610 RESID 66 (N): H 8.461 8.461 7.646 0.815 RESID 67 (D): N 120.750 120.750 119.660 1.090 RESID 67 (D): HA 4.440 4.440 4.469 -0.029 RESID 67 (D): C 177.537 177.537 177.391 0.146 RESID 67 (D): CA 56.628 56.628 56.403 0.225 RESID 67 (D): CB 40.483 40.483 40.733 -0.250 RESID 67 (D): H 8.385 8.385 7.946 0.439 RESID 68 (M): N 116.510 116.510 116.246 0.264 RESID 68 (M): HA 4.287 4.287 4.359 -0.072 RESID 68 (M): C 176.064 176.064 177.557 -1.493 RESID 68 (M): CA 56.672 56.672 56.612 0.060 RESID 68 (M): CB 33.933 33.933 33.327 0.606 RESID 68 (M): H 7.680 7.680 7.376 0.304 RESID 69 (G): N 105.290 105.290 107.647 -2.357 RESID 69 (G): C 173.640 173.640 174.077 -0.437 RESID 69 (G): CA 44.756 44.756 45.316 -0.560 RESID 69 (G): H 8.049 8.049 8.174 -0.125 RESID 70 (F): N 118.850 118.850 118.814 0.036 RESID 70 (F): HA 4.736 4.736 4.754 -0.018 RESID 70 (F): C 172.772 172.772 175.762 -2.990 RESID 70 (F): CA 56.859 56.859 55.855 1.004 RESID 70 (F): CB 40.570 40.570 40.230 0.340 RESID 70 (F): H 6.689 6.689 7.624 -0.935 RESID 71 (E): N 118.550 118.550 119.879 -1.329 RESID 71 (E): HA 4.710 4.710 4.356 0.354 RESID 71 (E): C 175.370 175.370 176.179 -0.809 RESID 71 (E): CA 55.899 55.899 55.326 0.573 RESID 71 (E): CB 30.709 30.709 29.844 0.865 RESID 71 (E): H 8.030 8.030 8.849 -0.819 RESID 72 (A): N 129.745 129.745 122.324 7.421 RESID 72 (A): HA 5.916 5.916 4.219 1.697 RESID 72 (A): C 176.245 176.245 176.543 -0.298 RESID 72 (A): CA 49.669 49.669 53.044 -3.374 RESID 72 (A): CB 22.495 22.495 19.219 3.276 RESID 72 (A): H 9.580 9.580 7.839 1.741 RESID 73 (A): N 121.581 121.581 126.130 -4.549 RESID 73 (A): HA 4.521 4.521 4.692 -0.171 RESID 73 (A): C 176.162 176.162 175.462 0.700 RESID 73 (A): CA 50.743 50.743 50.094 0.649 RESID 73 (A): CB 22.629 22.629 22.073 0.556 RESID 73 (A): H 8.633 8.633 8.238 0.395 RESID 74 (I): N 123.360 123.360 121.180 2.180 RESID 74 (I): HA 3.994 3.994 3.894 0.100 RESID 74 (I): C 176.217 176.217 177.324 -1.107 RESID 74 (I): CA 63.331 63.331 62.294 1.037 RESID 74 (I): CB 38.311 38.311 37.798 0.513 RESID 74 (I): H 8.962 8.962 8.535 0.427 RESID 75 (K): N 130.310 130.310 127.933 2.377 RESID 75 (K): HA 4.553 4.553 3.951 0.602 RESID 75 (K): C 175.217 175.217 176.014 -0.797 RESID 75 (K): CA 56.457 56.457 58.354 -1.897 RESID 75 (K): CB 33.272 33.272 32.379 0.893 RESID 75 (K): H 8.842 8.842 8.781 0.061 N HA C CA CB H RESID 5 (Q): -0.126 -0.095 -0.344 0.563 -0.184 -0.248 RESID 6 (E): 1.326 0.766 -0.521 -1.379 3.268 0.452 RESID 7 (A): -0.992 -0.194 -1.646 -0.710 0.778 0.729 RESID 8 (V): -2.463 0.417 1.235 -0.555 0.300 -0.019 RESID 9 (V): 0.995 0.368 -3.440 -1.683 -0.079 0.277 RESID 10 (K): 0.016 0.396 -0.031 -0.554 0.252 0.349 RESID 11 (L): -3.074 0.450 2.035 -1.405 -2.049 0.287 RESID 12 (R): 2.449 0.564 0.937 -0.591 -0.007 0.908 RESID 13 (V): -0.806 0.345 -0.820 0.101 0.824 0.121 RESID 14 (E): -1.119 0.221 -1.179 -0.734 1.353 0.228 RESID 15 (G): -0.267 ----- 0.791 -0.066 ----- 0.783 RESID 16 (M): 0.375 0.493 1.362 0.362 ----- 1.162 RESID 17 (T): 7.177 ----- 2.143 -3.268 ----- 0.190 RESID 18 (C): 3.263 0.879 -0.249 -2.513 3.285 0.479 RESID 20 (S): -0.283 -0.006 1.903 4.779 ----- -0.481 RESID 21 (C): 2.467 -0.205 1.672 1.881 1.129 -0.545 RESID 22 (V): -1.580 -0.272 -0.091 -0.859 0.176 -1.246 RESID 23 (S): -1.385 0.022 1.411 -0.268 -0.375 0.527 RESID 24 (S): 1.190 0.613 0.278 -0.125 -0.742 0.875 RESID 25 (I): 0.072 -0.142 0.556 1.028 0.903 -0.410 RESID 26 (E): -3.009 -0.364 -0.665 1.048 0.471 0.513 RESID 27 (G): -3.447 ----- -0.258 0.246 ----- 0.405 RESID 28 (K): -2.584 -0.058 ----- 0.598 0.815 0.035 RESID 29 (V): -0.711 -0.441 -0.995 0.197 -0.540 0.857 RESID 30 (R): -2.331 -0.298 -0.491 0.734 0.489 0.559 RESID 31 (K): -1.948 -0.069 0.119 0.707 0.093 -0.871 RESID 32 (L): -1.030 -0.065 0.272 -0.512 -0.680 -0.045 RESID 33 (Q): 0.559 -0.136 -1.958 -0.697 -0.947 0.152 RESID 34 (G): 2.247 ----- -1.345 -0.038 ----- 0.645 RESID 35 (V): -2.102 -0.143 -0.371 0.038 -1.141 -0.203 RESID 36 (V): 5.118 -0.130 0.116 0.204 1.018 0.387 RESID 37 (R): 1.542 0.094 0.043 0.255 -0.812 0.151 RESID 38 (V): -1.692 0.346 -2.177 -0.601 -0.530 0.265 RESID 39 (K): -2.899 0.157 1.305 0.584 1.249 -0.243 RESID 40 (V): 5.804 0.493 -1.725 0.181 -1.386 1.627 RESID 41 (S): -0.739 0.027 0.134 -0.814 1.292 0.571 RESID 42 (L): 4.250 0.373 2.525 0.827 0.350 0.163 RESID 44 (N): -1.776 -0.054 -0.672 -0.344 -0.949 0.326 RESID 45 (Q): 3.133 -0.375 1.377 -0.231 -0.183 -0.128 RESID 46 (E): 0.389 0.851 0.009 0.411 1.307 -0.020 RESID 47 (A): 2.899 0.512 -0.190 -1.083 0.366 0.317 RESID 48 (V): -0.640 -0.079 1.426 2.393 -0.725 0.005 RESID 49 (I): 1.297 0.389 -0.273 -0.064 1.308 0.018 RESID 50 (T): 1.174 0.715 0.627 -0.828 -0.695 0.181 RESID 51 (Y): 2.090 0.625 -1.089 -0.301 0.994 0.494 RESID 52 (Q): 2.382 0.423 1.333 0.902 ----- 0.549 RESID 53 (P): ----- ----- ----- -0.596 0.277 ----- RESID 54 (Y): -2.069 0.012 -0.130 -0.683 -1.402 0.164 RESID 55 (L): 0.017 0.009 -1.052 0.072 2.469 0.671 RESID 56 (I): 3.190 0.033 -3.897 1.966 -0.790 0.280 RESID 57 (Q): -5.327 0.132 1.148 -2.579 1.286 -0.711 RESID 58 (P): ----- ----- ----- 0.451 -0.093 ----- RESID 59 (E): -2.480 -0.388 -0.536 1.532 -0.567 0.961 RESID 60 (D): -1.587 -0.131 0.406 -0.448 0.232 -1.327 RESID 61 (L): 1.219 -0.447 -1.150 0.557 0.177 -0.267 RESID 62 (R): -1.796 0.918 -0.264 -0.437 -0.726 0.124 RESID 63 (D): 1.911 -0.012 -0.046 0.788 -1.618 0.407 RESID 64 (H): -0.459 0.050 1.077 1.381 0.908 0.773 RESID 65 (V): 1.515 0.356 ----- 1.611 1.184 -0.123 RESID 66 (N): 3.485 0.700 3.300 -0.290 -0.610 0.815 RESID 67 (D): 1.090 -0.029 0.146 0.225 -0.250 0.439 RESID 68 (M): 0.264 -0.072 -1.493 0.060 0.606 0.304 RESID 69 (G): -2.357 ----- -0.437 -0.560 ----- -0.125 RESID 70 (F): 0.036 -0.018 -2.990 1.004 0.340 -0.935 RESID 71 (E): -1.329 0.354 -0.809 0.573 0.865 -0.819 RESID 72 (A): 7.421 1.697 -0.298 -3.374 3.276 1.741 RESID 73 (A): -4.549 -0.171 0.700 0.649 0.556 0.395 RESID 74 (I): 2.180 0.100 -1.107 1.037 0.513 0.427 RESID 75 (K): 2.377 0.602 -0.797 -1.897 0.893 0.061 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 68 Average Difference: -0.269 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 71 Average Difference: -0.184 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 66 Average Difference: 0.087 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 70 Average Difference: 0.012 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 62 Average Difference: -0.284 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 68 Average Difference: -0.227 +/- 0.578 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 116.567 4.678 RESID 4 (M): HA 4.302 4.302 4.572 -0.270 RESID 4 (M): C 175.828 175.828 176.487 -0.659 RESID 4 (M): CA 56.414 56.414 56.572 -0.158 RESID 4 (M): CB 32.361 32.361 33.344 -0.983 RESID 4 (M): H 8.363 8.363 7.822 0.541 RESID 5 (Q): N 121.670 121.670 119.186 2.484 RESID 5 (Q): HA 4.250 4.250 4.174 0.076 RESID 5 (Q): C 175.245 175.245 175.492 -0.247 RESID 5 (Q): CA 56.500 56.500 56.853 -0.353 RESID 5 (Q): CB 29.319 29.319 27.896 1.423 RESID 5 (Q): H 8.266 8.266 8.449 -0.183 RESID 6 (E): N 120.500 120.500 119.422 1.078 RESID 6 (E): HA 4.777 4.777 4.132 0.645 RESID 6 (E): C 174.619 174.619 175.026 -0.407 RESID 6 (E): CA 55.039 55.039 55.729 -0.690 RESID 6 (E): CB 32.664 32.664 30.057 2.607 RESID 6 (E): H 8.238 8.238 7.649 0.589 RESID 7 (A): N 125.790 125.790 126.729 -0.939 RESID 7 (A): HA 4.562 4.562 4.784 -0.222 RESID 7 (A): C 173.633 173.633 175.615 -1.982 RESID 7 (A): CA 50.270 50.270 50.629 -0.359 RESID 7 (A): CB 22.412 22.412 21.918 0.494 RESID 7 (A): H 8.838 8.838 8.097 0.741 RESID 8 (V): N 117.770 117.770 120.659 -2.889 RESID 8 (V): HA 5.366 5.366 4.934 0.432 RESID 8 (V): C 176.717 176.717 175.231 1.486 RESID 8 (V): CA 60.582 60.582 61.066 -0.484 RESID 8 (V): CB 34.923 34.923 34.176 0.747 RESID 8 (V): H 8.340 8.340 8.379 -0.039 RESID 9 (V): N 128.140 128.140 127.688 0.452 RESID 9 (V): HA 4.825 4.825 4.473 0.352 RESID 9 (V): C 170.910 170.910 174.370 -3.460 RESID 9 (V): CA 59.121 59.121 59.950 -0.829 RESID 9 (V): CB 34.879 34.879 34.234 0.645 RESID 9 (V): H 9.560 9.560 9.242 0.318 RESID 10 (K): N 126.441 126.441 126.603 -0.162 RESID 10 (K): HA 5.396 5.396 5.049 0.347 RESID 10 (K): C 175.078 175.078 174.999 0.079 RESID 10 (K): CA 54.395 54.395 54.601 -0.206 RESID 10 (K): CB 34.184 34.184 33.374 0.810 RESID 10 (K): H 8.821 8.821 8.477 0.344 RESID 11 (L): N 119.930 119.930 123.753 -3.823 RESID 11 (L): HA 5.371 5.371 4.785 0.586 RESID 11 (L): C 177.801 177.801 176.014 1.787 RESID 11 (L): CA 51.903 51.903 54.051 -2.148 RESID 11 (L): CB 43.914 43.914 45.771 -1.857 RESID 11 (L): H 9.277 9.277 9.144 0.133 RESID 12 (R): N 125.200 125.200 122.256 2.944 RESID 12 (R): HA 4.904 4.904 4.322 0.582 RESID 12 (R): C 175.773 175.773 175.278 0.495 RESID 12 (R): CA 55.641 55.641 56.401 -0.760 RESID 12 (R): CB 31.013 31.013 31.128 -0.115 RESID 12 (R): H 9.300 9.300 8.813 0.487 RESID 13 (V): N 126.780 126.780 123.909 2.871 RESID 13 (V): HA 4.511 4.511 4.581 -0.070 RESID 13 (V): C 174.564 174.564 176.075 -1.511 RESID 13 (V): CA 61.785 61.785 61.414 0.371 RESID 13 (V): CB 33.706 33.706 33.206 0.500 RESID 13 (V): H 8.110 8.110 7.865 0.245 RESID 14 (E): N 126.510 126.510 125.472 1.038 RESID 14 (E): HA 4.665 4.665 4.457 0.208 RESID 14 (E): C 176.426 176.426 177.557 -1.131 RESID 14 (E): CA 55.383 55.383 56.578 -1.195 RESID 14 (E): CB 31.621 31.621 30.439 1.182 RESID 14 (E): H 9.100 9.100 8.578 0.522 RESID 15 (G): N 108.020 108.020 107.607 0.413 RESID 15 (G): C 175.884 175.884 174.094 1.790 RESID 15 (G): CA 44.900 44.900 44.579 0.321 RESID 15 (G): H 8.680 8.680 8.483 0.197 RESID 16 (M): N 120.590 120.590 118.382 2.208 RESID 16 (M): HA 4.880 4.880 4.126 0.754 RESID 16 (M): C 177.342 177.342 175.769 1.573 RESID 16 (M): CA 56.672 56.672 56.529 0.143 RESID 16 (M): H 9.033 9.033 7.571 1.462 RESID 17 (T): N 123.321 123.321 110.728 12.593 RESID 17 (T): C 176.231 176.231 173.674 2.557 RESID 17 (T): CA 57.114 57.114 63.699 -6.585 RESID 17 (T): H 8.591 8.591 8.451 0.140 RESID 18 (C): N 120.560 120.560 119.071 1.489 RESID 18 (C): HA 5.060 5.060 4.469 0.591 RESID 18 (C): C 174.467 174.467 174.283 0.184 RESID 18 (C): CA 57.500 57.500 59.357 -1.857 RESID 18 (C): CB 30.996 30.996 29.694 1.302 RESID 18 (C): H 8.809 8.809 8.108 0.701 RESID 20 (S): N 123.434 123.434 114.218 9.216 RESID 20 (S): HA 4.461 4.461 4.437 0.024 RESID 20 (S): C 177.009 177.009 175.422 1.587 RESID 20 (S): CA 62.214 62.214 58.854 3.360 RESID 20 (S): H 8.297 8.297 8.378 -0.081 RESID 21 (C): N 125.740 125.740 121.131 4.609 RESID 21 (C): HA 4.060 4.060 4.265 -0.205 RESID 21 (C): C 177.495 177.495 176.231 1.264 RESID 21 (C): CA 63.546 63.546 61.237 2.309 RESID 21 (C): CB 28.800 28.800 25.976 2.824 RESID 21 (C): H 7.861 7.861 8.495 -0.634 RESID 22 (V): N 118.130 118.130 121.234 -3.104 RESID 22 (V): HA 3.210 3.210 3.672 -0.462 RESID 22 (V): C 177.843 177.843 178.241 -0.398 RESID 22 (V): CA 66.425 66.425 66.516 -0.091 RESID 22 (V): CB 31.534 31.534 31.185 0.349 RESID 22 (V): H 6.860 6.860 8.083 -1.223 RESID 23 (S): N 112.820 112.820 114.003 -1.183 RESID 23 (S): HA 4.220 4.220 4.210 0.010 RESID 23 (S): C 178.162 178.162 176.786 1.376 RESID 23 (S): CA 61.398 61.398 61.835 -0.437 RESID 23 (S): CB 62.550 62.550 62.754 -0.204 RESID 23 (S): H 8.341 8.341 7.762 0.579 RESID 24 (S): N 119.341 119.341 118.537 0.804 RESID 24 (S): HA 4.859 4.859 4.223 0.636 RESID 24 (S): C 176.856 176.856 176.729 0.127 RESID 24 (S): CA 61.570 61.570 62.040 -0.470 RESID 24 (S): CB 62.506 62.506 63.410 -0.904 RESID 24 (S): H 8.286 8.286 7.441 0.845 RESID 25 (I): N 122.340 122.340 121.759 0.581 RESID 25 (I): HA 3.592 3.592 3.881 -0.289 RESID 25 (I): C 177.912 177.912 177.892 0.020 RESID 25 (I): CA 66.038 66.038 64.846 1.192 RESID 25 (I): CB 38.485 38.485 37.868 0.617 RESID 25 (I): H 8.057 8.057 8.515 -0.458 RESID 26 (E): N 117.081 117.081 119.908 -2.827 RESID 26 (E): HA 3.555 3.555 4.040 -0.485 RESID 26 (E): C 178.523 178.523 179.077 -0.554 RESID 26 (E): CA 60.625 60.625 59.777 0.848 RESID 26 (E): CB 29.821 29.821 29.330 0.491 RESID 26 (E): H 8.504 8.504 7.777 0.727 RESID 27 (G): N 102.731 102.731 106.662 -3.931 RESID 27 (G): C 175.925 175.925 176.301 -0.376 RESID 27 (G): CA 46.833 46.833 46.850 -0.017 RESID 27 (G): H 8.231 8.231 7.783 0.448 RESID 28 (K): N 119.316 119.316 120.885 -1.569 RESID 28 (K): HA 4.110 4.110 4.179 -0.069 RESID 28 (K): CA 59.029 59.029 58.443 0.586 RESID 28 (K): CB 32.916 32.916 32.033 0.883 RESID 28 (K): H 7.640 7.640 7.386 0.254 RESID 29 (V): N 118.845 118.845 117.959 0.886 RESID 29 (V): HA 3.450 3.450 3.754 -0.304 RESID 29 (V): C 177.259 177.259 178.494 -1.235 RESID 29 (V): CA 65.737 65.737 66.395 -0.658 RESID 29 (V): CB 31.317 31.317 31.237 0.080 RESID 29 (V): H 8.577 8.577 7.569 1.008 RESID 30 (R): N 115.480 115.480 117.408 -1.928 RESID 30 (R): HA 3.820 3.820 4.100 -0.280 RESID 30 (R): C 176.717 176.717 177.323 -0.606 RESID 30 (R): CA 58.648 58.648 57.992 0.656 RESID 30 (R): CB 30.101 30.101 29.713 0.388 RESID 30 (R): H 8.083 8.083 7.704 0.379 RESID 31 (K): N 114.395 114.395 116.442 -2.047 RESID 31 (K): HA 4.191 4.191 4.268 -0.077 RESID 31 (K): C 176.870 176.870 177.009 -0.139 RESID 31 (K): CA 56.242 56.242 55.624 0.618 RESID 31 (K): CB 32.924 32.924 32.937 -0.013 RESID 31 (K): H 6.757 6.757 7.769 -1.012 RESID 32 (L): N 121.290 121.290 121.819 -0.529 RESID 32 (L): HA 4.095 4.095 4.164 -0.069 RESID 32 (L): C 177.398 177.398 177.350 0.048 RESID 32 (L): CA 54.653 54.653 55.068 -0.415 RESID 32 (L): CB 41.308 41.308 42.042 -0.734 RESID 32 (L): H 7.386 7.386 7.631 -0.245 RESID 33 (Q): N 124.330 124.330 122.768 1.562 RESID 33 (Q): HA 4.090 4.090 4.255 -0.165 RESID 33 (Q): C 175.661 175.661 176.523 -0.862 RESID 33 (Q): CA 56.895 56.895 57.172 -0.277 RESID 33 (Q): CB 28.077 28.077 28.803 -0.726 RESID 33 (Q): H 8.650 8.650 8.488 0.162 RESID 34 (G): N 109.990 109.990 107.624 2.366 RESID 34 (G): C 173.911 173.911 175.094 -1.183 RESID 34 (G): CA 45.544 45.544 44.779 0.765 RESID 34 (G): H 8.759 8.759 7.865 0.894 RESID 35 (V): N 119.540 119.540 121.902 -2.362 RESID 35 (V): HA 3.850 3.850 4.008 -0.158 RESID 35 (V): C 175.759 175.759 176.423 -0.664 RESID 35 (V): CA 63.803 63.803 64.032 -0.229 RESID 35 (V): CB 31.426 31.426 32.434 -1.008 RESID 35 (V): H 7.600 7.600 7.868 -0.268 RESID 36 (V): N 130.030 130.030 126.550 3.480 RESID 36 (V): HA 3.912 3.912 4.024 -0.112 RESID 36 (V): C 176.023 176.023 175.747 0.276 RESID 36 (V): CA 64.200 64.200 64.413 -0.213 RESID 36 (V): CB 33.680 33.680 32.805 0.875 RESID 36 (V): H 9.141 9.141 8.813 0.328 RESID 37 (R): N 116.750 116.750 114.945 1.805 RESID 37 (R): HA 4.641 4.641 4.556 0.085 RESID 37 (R): C 173.230 173.230 173.522 -0.292 RESID 37 (R): CA 55.581 55.581 55.379 0.202 RESID 37 (R): CB 33.937 33.937 34.672 -0.735 RESID 37 (R): H 7.859 7.859 7.737 0.122 RESID 38 (V): N 119.900 119.900 117.381 2.519 RESID 38 (V): HA 4.979 4.979 4.934 0.045 RESID 38 (V): C 171.841 171.841 174.261 -2.420 RESID 38 (V): CA 59.637 59.637 60.540 -0.903 RESID 38 (V): CB 33.359 33.359 34.238 -0.879 RESID 38 (V): H 8.785 8.785 8.484 0.301 RESID 39 (K): N 126.750 126.750 128.309 -1.559 RESID 39 (K): HA 4.810 4.810 4.710 0.100 RESID 39 (K): C 175.634 175.634 174.704 0.930 RESID 39 (K): CA 54.438 54.438 54.991 -0.553 RESID 39 (K): CB 35.357 35.357 34.971 0.386 RESID 39 (K): H 8.360 8.360 8.535 -0.175 RESID 40 (V): N 131.410 131.410 126.089 5.321 RESID 40 (V): HA 4.787 4.787 4.397 0.390 RESID 40 (V): C 173.522 173.522 175.102 -1.580 RESID 40 (V): CA 60.968 60.968 61.520 -0.552 RESID 40 (V): CB 32.403 32.403 33.971 -1.567 RESID 40 (V): H 10.183 10.183 8.591 1.592 RESID 41 (S): N 120.470 120.470 121.578 -1.108 RESID 41 (S): HA 4.852 4.852 4.766 0.086 RESID 41 (S): C 175.217 175.217 174.363 0.854 RESID 41 (S): CA 55.039 55.039 56.314 -1.275 RESID 41 (S): CB 64.710 64.710 63.805 0.905 RESID 41 (S): H 8.868 8.868 8.384 0.484 RESID 42 (L): N 130.390 130.390 129.598 0.792 RESID 42 (L): HA 4.810 4.810 4.210 0.600 RESID 42 (L): C 179.982 179.982 177.558 2.424 RESID 42 (L): CA 57.875 57.875 56.893 0.982 RESID 42 (L): CB 42.030 42.030 42.306 -0.276 RESID 42 (L): H 8.998 8.998 8.930 0.068 RESID 44 (N): N 116.079 116.079 117.794 -1.715 RESID 44 (N): HA 4.844 4.844 4.836 0.008 RESID 44 (N): C 173.786 173.786 174.561 -0.775 RESID 44 (N): CA 52.290 52.290 52.519 -0.229 RESID 44 (N): CB 38.180 38.180 39.130 -0.950 RESID 44 (N): H 7.812 7.812 7.458 0.354 RESID 45 (Q): N 117.658 117.658 115.328 2.330 RESID 45 (Q): HA 3.601 3.601 3.942 -0.341 RESID 45 (Q): C 175.314 175.314 173.853 1.461 RESID 45 (Q): CA 56.930 56.930 57.243 -0.313 RESID 45 (Q): CB 26.061 26.061 26.350 -0.289 RESID 45 (Q): H 7.679 7.679 7.787 -0.108 RESID 46 (E): N 116.510 116.510 116.191 0.319 RESID 46 (E): HA 5.694 5.694 4.751 0.943 RESID 46 (E): C 173.869 173.869 173.792 0.077 RESID 46 (E): CA 54.395 54.395 53.931 0.464 RESID 46 (E): CB 35.531 35.531 34.167 1.363 RESID 46 (E): H 7.780 7.780 7.833 -0.053 RESID 47 (A): N 124.870 124.870 122.298 2.572 RESID 47 (A): HA 5.107 5.107 4.680 0.427 RESID 47 (A): C 174.758 174.758 174.955 -0.197 RESID 47 (A): CA 49.798 49.798 50.871 -1.073 RESID 47 (A): CB 22.076 22.076 21.731 0.345 RESID 47 (A): H 9.170 9.170 8.855 0.315 RESID 48 (V): N 123.890 123.890 124.880 -0.990 RESID 48 (V): HA 4.572 4.572 4.528 0.044 RESID 48 (V): C 176.217 176.217 174.849 1.368 RESID 48 (V): CA 62.644 62.644 61.862 0.782 RESID 48 (V): CB 32.533 32.533 33.872 -1.339 RESID 48 (V): H 8.930 8.930 8.914 0.016 RESID 49 (I): N 129.890 129.890 129.055 0.835 RESID 49 (I): HA 4.840 4.840 4.452 0.388 RESID 49 (I): C 174.619 174.619 174.938 -0.319 RESID 49 (I): CA 60.410 60.410 60.356 0.054 RESID 49 (I): CB 40.917 40.917 40.300 0.617 RESID 49 (I): H 9.340 9.340 9.309 0.031 RESID 50 (T): N 125.910 125.910 124.597 1.313 RESID 50 (T): HA 5.486 5.486 4.805 0.681 RESID 50 (T): C 174.286 174.286 173.946 0.340 RESID 50 (T): CA 61.871 61.871 61.499 0.372 RESID 50 (T): CB 68.762 68.762 68.962 -0.200 RESID 50 (T): H 9.225 9.225 8.987 0.238 RESID 51 (Y): N 127.720 127.720 125.575 2.145 RESID 51 (Y): HA 5.665 5.665 4.998 0.667 RESID 51 (Y): C 171.758 171.758 172.893 -1.135 RESID 51 (Y): CA 55.125 55.125 55.440 -0.314 RESID 51 (Y): CB 41.544 41.544 40.723 0.821 RESID 51 (Y): H 9.846 9.846 9.389 0.457 RESID 52 (Q): N 120.470 120.470 118.241 2.229 RESID 52 (Q): HA 5.023 5.023 4.612 0.411 RESID 52 (Q): C 175.286 175.286 174.031 1.255 RESID 52 (Q): CA 51.989 51.989 51.005 0.984 RESID 52 (Q): H 9.072 9.072 8.522 0.550 RESID 53 (P): CA 63.718 63.718 64.429 -0.711 RESID 53 (P): CB 32.403 32.403 32.006 0.397 RESID 54 (Y): N 114.650 114.650 117.521 -2.871 RESID 54 (Y): HA 4.401 4.401 4.472 -0.071 RESID 54 (Y): C 175.689 175.689 175.249 0.440 RESID 54 (Y): CA 58.734 58.734 58.999 -0.265 RESID 54 (Y): CB 37.572 37.572 38.854 -1.282 RESID 54 (Y): H 8.158 8.158 8.225 -0.067 RESID 55 (L): N 117.788 117.788 117.882 -0.094 RESID 55 (L): HA 4.412 4.412 4.247 0.165 RESID 55 (L): C 175.786 175.786 176.655 -0.869 RESID 55 (L): CA 55.039 55.039 55.237 -0.198 RESID 55 (L): CB 45.869 45.869 43.239 2.630 RESID 55 (L): H 7.968 7.968 7.255 0.713 RESID 56 (I): N 121.565 121.565 117.420 4.145 RESID 56 (I): HA 4.421 4.421 4.388 0.033 RESID 56 (I): C 170.396 170.396 174.119 -3.723 RESID 56 (I): CA 61.355 61.355 58.962 2.393 RESID 56 (I): CB 40.787 40.787 41.728 -0.941 RESID 56 (I): H 8.211 8.211 7.855 0.356 RESID 57 (Q): N 119.400 119.400 124.802 -5.402 RESID 57 (Q): HA 4.993 4.993 4.857 0.136 RESID 57 (Q): C 175.911 175.911 174.949 0.962 RESID 57 (Q): CA 52.247 52.247 54.383 -2.136 RESID 57 (Q): CB 29.884 29.884 29.330 0.554 RESID 57 (Q): H 7.953 7.953 8.730 -0.777 RESID 58 (P): CA 66.080 66.080 65.572 0.508 RESID 58 (P): CB 31.800 31.800 31.850 -0.050 RESID 59 (E): N 116.700 116.700 118.521 -1.821 RESID 59 (E): HA 3.577 3.577 3.969 -0.392 RESID 59 (E): C 177.634 177.634 178.414 -0.780 RESID 59 (E): CA 61.355 61.355 60.039 1.316 RESID 59 (E): CB 28.407 28.407 28.725 -0.318 RESID 59 (E): H 9.588 9.588 8.623 0.965 RESID 60 (D): N 116.670 116.670 118.700 -2.030 RESID 60 (D): HA 4.271 4.271 4.480 -0.209 RESID 60 (D): C 178.898 178.898 178.687 0.211 RESID 60 (D): CA 56.887 56.887 56.833 0.054 RESID 60 (D): CB 40.726 40.726 40.520 0.206 RESID 60 (D): H 6.994 6.994 8.264 -1.270 RESID 61 (L): N 120.023 120.023 118.636 1.387 RESID 61 (L): HA 3.759 3.759 4.200 -0.441 RESID 61 (L): C 177.009 177.009 178.266 -1.257 RESID 61 (L): CA 58.219 58.219 57.534 0.685 RESID 61 (L): CB 41.565 41.565 41.259 0.306 RESID 61 (L): H 7.220 7.220 7.502 -0.282 RESID 62 (R): N 117.758 117.758 119.514 -1.756 RESID 62 (R): HA 4.710 4.710 3.850 0.860 RESID 62 (R): C 177.676 177.676 178.019 -0.343 RESID 62 (R): CA 59.422 59.422 59.829 -0.407 RESID 62 (R): CB 28.971 28.971 29.729 -0.758 RESID 62 (R): H 8.034 8.034 7.766 0.268 RESID 63 (D): N 119.490 119.490 117.521 1.969 RESID 63 (D): HA 4.388 4.388 4.394 -0.006 RESID 63 (D): C 178.190 178.190 178.255 -0.065 RESID 63 (D): CA 57.660 57.660 56.747 0.913 RESID 63 (D): CB 39.093 39.093 40.675 -1.582 RESID 63 (D): H 8.187 8.187 7.800 0.387 RESID 64 (H): N 119.289 119.289 119.606 -0.317 RESID 64 (H): HA 4.359 4.359 4.315 0.044 RESID 64 (H): C 178.607 178.607 178.140 0.467 RESID 64 (H): CA 60.324 60.324 58.965 1.359 RESID 64 (H): CB 30.400 30.400 29.610 0.790 RESID 64 (H): H 8.250 8.250 7.536 0.714 RESID 65 (V): N 119.590 119.590 119.405 0.185 RESID 65 (V): HA 3.722 3.722 3.366 0.356 RESID 65 (V): CA 66.940 66.940 66.485 0.455 RESID 65 (V): CB 31.813 31.813 30.761 1.052 RESID 65 (V): H 7.638 7.638 7.816 -0.178 RESID 66 (N): N 121.680 121.680 117.092 4.588 RESID 66 (N): HA 5.150 5.150 4.706 0.444 RESID 66 (N): C 180.454 180.454 177.315 3.139 RESID 66 (N): CA 55.683 55.683 55.591 0.092 RESID 66 (N): CB 37.986 37.986 38.311 -0.325 RESID 66 (N): H 8.461 8.461 7.835 0.626 RESID 67 (D): N 120.750 120.750 120.777 -0.027 RESID 67 (D): HA 4.440 4.440 4.466 -0.026 RESID 67 (D): C 177.537 177.537 177.161 0.376 RESID 67 (D): CA 56.628 56.628 56.249 0.379 RESID 67 (D): CB 40.483 40.483 40.850 -0.367 RESID 67 (D): H 8.385 8.385 7.808 0.577 RESID 68 (M): N 116.510 116.510 115.968 0.542 RESID 68 (M): HA 4.287 4.287 4.382 -0.095 RESID 68 (M): C 176.064 176.064 177.246 -1.182 RESID 68 (M): CA 56.672 56.672 55.252 1.420 RESID 68 (M): CB 33.933 33.933 32.898 1.035 RESID 68 (M): H 7.680 7.680 7.582 0.098 RESID 69 (G): N 105.290 105.290 107.296 -2.006 RESID 69 (G): C 173.640 173.640 174.058 -0.418 RESID 69 (G): CA 44.756 44.756 45.146 -0.390 RESID 69 (G): H 8.049 8.049 7.787 0.262 RESID 70 (F): N 118.850 118.850 120.372 -1.522 RESID 70 (F): HA 4.736 4.736 4.593 0.143 RESID 70 (F): C 172.772 172.772 174.758 -1.986 RESID 70 (F): CA 56.859 56.859 56.572 0.287 RESID 70 (F): CB 40.570 40.570 40.013 0.557 RESID 70 (F): H 6.689 6.689 7.798 -1.109 RESID 71 (E): N 118.550 118.550 120.497 -1.947 RESID 71 (E): HA 4.710 4.710 4.652 0.058 RESID 71 (E): C 175.370 175.370 175.360 0.010 RESID 71 (E): CA 55.899 55.899 55.113 0.786 RESID 71 (E): CB 30.709 30.709 29.966 0.743 RESID 71 (E): H 8.030 8.030 8.609 -0.579 RESID 72 (A): N 129.745 129.745 127.653 2.092 RESID 72 (A): HA 5.916 5.916 5.485 0.431 RESID 72 (A): C 176.245 176.245 175.829 0.416 RESID 72 (A): CA 49.669 49.669 50.322 -0.653 RESID 72 (A): CB 22.495 22.495 21.632 0.863 RESID 72 (A): H 9.580 9.580 8.378 1.202 RESID 73 (A): N 121.581 121.581 125.963 -4.382 RESID 73 (A): HA 4.521 4.521 4.835 -0.314 RESID 73 (A): C 176.162 176.162 176.018 0.144 RESID 73 (A): CA 50.743 50.743 50.405 0.338 RESID 73 (A): CB 22.629 22.629 22.226 0.403 RESID 73 (A): H 8.633 8.633 8.693 -0.060 RESID 74 (I): N 123.360 123.360 121.415 1.945 RESID 74 (I): HA 3.994 3.994 3.796 0.198 RESID 74 (I): C 176.217 176.217 176.559 -0.342 RESID 74 (I): CA 63.331 63.331 63.069 0.263 RESID 74 (I): CB 38.311 38.311 37.923 0.388 RESID 74 (I): H 8.962 8.962 8.520 0.442 RESID 75 (K): N 130.310 130.310 127.533 2.777 RESID 75 (K): HA 4.553 4.553 4.418 0.135 RESID 75 (K): C 175.217 175.217 175.335 -0.118 RESID 75 (K): CA 56.457 56.457 55.950 0.506 RESID 75 (K): CB 33.272 33.272 33.665 -0.393 RESID 75 (K): H 8.842 8.842 8.441 0.401 N HA C CA CB H RESID 5 (Q): 2.484 0.076 -0.247 -0.353 1.423 -0.183 RESID 6 (E): 1.078 0.645 -0.407 -0.690 2.607 0.589 RESID 7 (A): -0.939 -0.222 -1.982 -0.359 0.494 0.741 RESID 8 (V): -2.889 0.432 1.486 -0.484 0.747 -0.039 RESID 9 (V): 0.452 0.352 -3.460 -0.829 0.645 0.318 RESID 10 (K): -0.162 0.347 0.079 -0.206 0.810 0.344 RESID 11 (L): -3.823 0.586 1.787 -2.148 -1.857 0.133 RESID 12 (R): 2.944 0.582 0.495 -0.760 -0.115 0.487 RESID 13 (V): 2.871 -0.070 -1.511 0.371 0.500 0.245 RESID 14 (E): 1.038 0.208 -1.131 -1.195 1.182 0.522 RESID 15 (G): 0.413 ----- 1.790 0.321 ----- 0.197 RESID 16 (M): 2.208 0.754 1.573 0.143 ----- 1.462 RESID 17 (T): 12.593 ----- 2.557 -6.585 ----- 0.140 RESID 18 (C): 1.489 0.591 0.184 -1.857 1.302 0.701 RESID 20 (S): 9.216 0.024 1.587 3.360 ----- -0.081 RESID 21 (C): 4.609 -0.205 1.264 2.309 2.824 -0.634 RESID 22 (V): -3.104 -0.462 -0.398 -0.091 0.349 -1.223 RESID 23 (S): -1.183 0.010 1.376 -0.437 -0.204 0.579 RESID 24 (S): 0.804 0.636 0.127 -0.470 -0.904 0.845 RESID 25 (I): 0.581 -0.289 0.020 1.192 0.617 -0.458 RESID 26 (E): -2.827 -0.485 -0.554 0.848 0.491 0.727 RESID 27 (G): -3.931 ----- -0.376 -0.017 ----- 0.448 RESID 28 (K): -1.569 -0.069 ----- 0.586 0.883 0.254 RESID 29 (V): 0.886 -0.304 -1.235 -0.658 0.080 1.008 RESID 30 (R): -1.928 -0.280 -0.606 0.656 0.388 0.379 RESID 31 (K): -2.047 -0.077 -0.139 0.618 -0.013 -1.012 RESID 32 (L): -0.529 -0.069 0.048 -0.415 -0.734 -0.245 RESID 33 (Q): 1.562 -0.165 -0.862 -0.277 -0.726 0.162 RESID 34 (G): 2.366 ----- -1.183 0.765 ----- 0.894 RESID 35 (V): -2.362 -0.158 -0.664 -0.229 -1.008 -0.268 RESID 36 (V): 3.480 -0.112 0.276 -0.213 0.875 0.328 RESID 37 (R): 1.805 0.085 -0.292 0.202 -0.735 0.122 RESID 38 (V): 2.519 0.045 -2.420 -0.903 -0.879 0.301 RESID 39 (K): -1.559 0.100 0.930 -0.553 0.386 -0.175 RESID 40 (V): 5.321 0.390 -1.580 -0.552 -1.567 1.592 RESID 41 (S): -1.108 0.086 0.854 -1.275 0.905 0.484 RESID 42 (L): 0.792 0.600 2.424 0.982 -0.276 0.068 RESID 44 (N): -1.715 0.008 -0.775 -0.229 -0.950 0.354 RESID 45 (Q): 2.330 -0.341 1.461 -0.313 -0.289 -0.108 RESID 46 (E): 0.319 0.943 0.077 0.464 1.363 -0.053 RESID 47 (A): 2.572 0.427 -0.197 -1.073 0.345 0.315 RESID 48 (V): -0.990 0.044 1.368 0.782 -1.339 0.016 RESID 49 (I): 0.835 0.388 -0.319 0.054 0.617 0.031 RESID 50 (T): 1.313 0.681 0.340 0.372 -0.200 0.238 RESID 51 (Y): 2.145 0.667 -1.135 -0.314 0.821 0.457 RESID 52 (Q): 2.229 0.411 1.255 0.984 ----- 0.550 RESID 53 (P): ----- ----- ----- -0.711 0.397 ----- RESID 54 (Y): -2.871 -0.071 0.440 -0.265 -1.282 -0.067 RESID 55 (L): -0.094 0.165 -0.869 -0.198 2.630 0.713 RESID 56 (I): 4.145 0.033 -3.723 2.393 -0.941 0.356 RESID 57 (Q): -5.402 0.136 0.962 -2.136 0.554 -0.777 RESID 58 (P): ----- ----- ----- 0.508 -0.050 ----- RESID 59 (E): -1.821 -0.392 -0.780 1.316 -0.318 0.965 RESID 60 (D): -2.030 -0.209 0.211 0.054 0.206 -1.270 RESID 61 (L): 1.387 -0.441 -1.257 0.685 0.306 -0.282 RESID 62 (R): -1.756 0.860 -0.343 -0.407 -0.758 0.268 RESID 63 (D): 1.969 -0.006 -0.065 0.913 -1.582 0.387 RESID 64 (H): -0.317 0.044 0.467 1.359 0.790 0.714 RESID 65 (V): 0.185 0.356 ----- 0.455 1.052 -0.178 RESID 66 (N): 4.588 0.444 3.139 0.092 -0.325 0.626 RESID 67 (D): -0.027 -0.026 0.376 0.379 -0.367 0.577 RESID 68 (M): 0.542 -0.095 -1.182 1.420 1.035 0.098 RESID 69 (G): -2.006 ----- -0.418 -0.390 ----- 0.262 RESID 70 (F): -1.522 0.143 -1.986 0.287 0.557 -1.109 RESID 71 (E): -1.947 0.058 0.010 0.786 0.743 -0.579 RESID 72 (A): 2.092 0.431 0.416 -0.653 0.863 1.202 RESID 73 (A): -4.382 -0.314 0.144 0.338 0.403 -0.060 RESID 74 (I): 1.945 0.198 -0.342 0.263 0.388 0.442 RESID 75 (K): 2.777 0.135 -0.118 0.506 -0.393 0.401 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 68 Average Difference: -0.599 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 71 Average Difference: -0.130 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 66 Average Difference: 0.056 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 70 Average Difference: 0.024 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 62 Average Difference: -0.190 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 68 Average Difference: -0.217 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 117.827 3.418 RESID 4 (M): HA 4.302 4.302 4.520 -0.218 RESID 4 (M): C 175.828 175.828 176.264 -0.436 RESID 4 (M): CA 56.414 56.414 55.224 1.190 RESID 4 (M): CB 32.361 32.361 32.613 -0.252 RESID 4 (M): H 8.363 8.363 8.404 -0.041 RESID 5 (Q): N 121.670 121.670 118.771 2.899 RESID 5 (Q): HA 4.250 4.250 4.276 -0.026 RESID 5 (Q): C 175.245 175.245 175.324 -0.079 RESID 5 (Q): CA 56.500 56.500 55.355 1.145 RESID 5 (Q): CB 29.319 29.319 28.840 0.479 RESID 5 (Q): H 8.266 8.266 7.391 0.875 RESID 6 (E): N 120.500 120.500 118.179 2.321 RESID 6 (E): HA 4.777 4.777 4.112 0.665 RESID 6 (E): C 174.619 174.619 175.092 -0.473 RESID 6 (E): CA 55.039 55.039 56.210 -1.171 RESID 6 (E): CB 32.664 32.664 29.954 2.710 RESID 6 (E): H 8.238 8.238 7.949 0.289 RESID 7 (A): N 125.790 125.790 126.608 -0.818 RESID 7 (A): HA 4.562 4.562 4.724 -0.162 RESID 7 (A): C 173.633 173.633 175.467 -1.834 RESID 7 (A): CA 50.270 50.270 50.618 -0.348 RESID 7 (A): CB 22.412 22.412 21.858 0.554 RESID 7 (A): H 8.838 8.838 8.111 0.727 RESID 8 (V): N 117.770 117.770 120.330 -2.560 RESID 8 (V): HA 5.366 5.366 5.064 0.302 RESID 8 (V): C 176.717 176.717 175.510 1.207 RESID 8 (V): CA 60.582 60.582 60.397 0.185 RESID 8 (V): CB 34.923 34.923 34.544 0.379 RESID 8 (V): H 8.340 8.340 8.393 -0.053 RESID 9 (V): N 128.140 128.140 126.391 1.749 RESID 9 (V): HA 4.825 4.825 4.411 0.414 RESID 9 (V): C 170.910 170.910 174.463 -3.553 RESID 9 (V): CA 59.121 59.121 61.021 -1.900 RESID 9 (V): CB 34.879 34.879 34.460 0.419 RESID 9 (V): H 9.560 9.560 9.270 0.290 RESID 10 (K): N 126.441 126.441 126.260 0.181 RESID 10 (K): HA 5.396 5.396 5.228 0.168 RESID 10 (K): C 175.078 175.078 175.042 0.036 RESID 10 (K): CA 54.395 54.395 54.269 0.126 RESID 10 (K): CB 34.184 34.184 34.130 0.054 RESID 10 (K): H 8.821 8.821 8.474 0.347 RESID 11 (L): N 119.930 119.930 123.077 -3.147 RESID 11 (L): HA 5.371 5.371 4.985 0.386 RESID 11 (L): C 177.801 177.801 175.692 2.109 RESID 11 (L): CA 51.903 51.903 53.653 -1.750 RESID 11 (L): CB 43.914 43.914 46.244 -2.330 RESID 11 (L): H 9.277 9.277 9.055 0.222 RESID 12 (R): N 125.200 125.200 121.965 3.235 RESID 12 (R): HA 4.904 4.904 4.408 0.496 RESID 12 (R): C 175.773 175.773 175.302 0.471 RESID 12 (R): CA 55.641 55.641 55.730 -0.089 RESID 12 (R): CB 31.013 31.013 29.955 1.058 RESID 12 (R): H 9.300 9.300 8.972 0.328 RESID 13 (V): N 126.780 126.780 125.758 1.022 RESID 13 (V): HA 4.511 4.511 4.192 0.319 RESID 13 (V): C 174.564 174.564 175.398 -0.834 RESID 13 (V): CA 61.785 61.785 61.188 0.597 RESID 13 (V): CB 33.706 33.706 32.191 1.515 RESID 13 (V): H 8.110 8.110 7.955 0.155 RESID 14 (E): N 126.510 126.510 126.666 -0.156 RESID 14 (E): HA 4.665 4.665 4.460 0.205 RESID 14 (E): C 176.426 176.426 177.782 -1.356 RESID 14 (E): CA 55.383 55.383 56.834 -1.451 RESID 14 (E): CB 31.621 31.621 30.490 1.131 RESID 14 (E): H 9.100 9.100 8.714 0.386 RESID 15 (G): N 108.020 108.020 107.572 0.448 RESID 15 (G): C 175.884 175.884 174.692 1.192 RESID 15 (G): CA 44.900 44.900 45.428 -0.528 RESID 15 (G): H 8.680 8.680 8.421 0.259 RESID 16 (M): N 120.590 120.590 118.052 2.538 RESID 16 (M): HA 4.880 4.880 4.412 0.468 RESID 16 (M): C 177.342 177.342 177.723 -0.381 RESID 16 (M): CA 56.672 56.672 56.170 0.502 RESID 16 (M): H 9.033 9.033 7.514 1.518 RESID 17 (T): N 123.321 123.321 108.862 14.459 RESID 17 (T): C 176.231 176.231 174.121 2.110 RESID 17 (T): CA 57.114 57.114 64.007 -6.893 RESID 17 (T): H 8.591 8.591 8.716 -0.125 RESID 18 (C): N 120.560 120.560 116.639 3.921 RESID 18 (C): HA 5.060 5.060 4.574 0.486 RESID 18 (C): C 174.467 174.467 174.699 -0.232 RESID 18 (C): CA 57.500 57.500 59.235 -1.735 RESID 18 (C): CB 30.996 30.996 30.038 0.958 RESID 18 (C): H 8.809 8.809 8.454 0.355 RESID 20 (S): N 123.434 123.434 117.842 5.592 RESID 20 (S): HA 4.461 4.461 4.607 -0.146 RESID 20 (S): C 177.009 177.009 175.113 1.896 RESID 20 (S): CA 62.214 62.214 57.126 5.088 RESID 20 (S): H 8.297 8.297 8.789 -0.492 RESID 21 (C): N 125.740 125.740 121.630 4.110 RESID 21 (C): HA 4.060 4.060 4.244 -0.184 RESID 21 (C): C 177.495 177.495 176.164 1.331 RESID 21 (C): CA 63.546 63.546 61.322 2.224 RESID 21 (C): CB 28.800 28.800 27.403 1.397 RESID 21 (C): H 7.861 7.861 8.129 -0.268 RESID 22 (V): N 118.130 118.130 120.134 -2.004 RESID 22 (V): HA 3.210 3.210 3.485 -0.275 RESID 22 (V): C 177.843 177.843 177.928 -0.085 RESID 22 (V): CA 66.425 66.425 66.657 -0.232 RESID 22 (V): CB 31.534 31.534 31.637 -0.102 RESID 22 (V): H 6.860 6.860 8.272 -1.412 RESID 23 (S): N 112.820 112.820 114.294 -1.474 RESID 23 (S): HA 4.220 4.220 4.175 0.045 RESID 23 (S): C 178.162 178.162 176.620 1.542 RESID 23 (S): CA 61.398 61.398 61.768 -0.370 RESID 23 (S): CB 62.550 62.550 62.940 -0.390 RESID 23 (S): H 8.341 8.341 7.766 0.575 RESID 24 (S): N 119.341 119.341 117.938 1.403 RESID 24 (S): HA 4.859 4.859 4.311 0.548 RESID 24 (S): C 176.856 176.856 176.704 0.152 RESID 24 (S): CA 61.570 61.570 61.003 0.567 RESID 24 (S): CB 62.506 62.506 63.026 -0.520 RESID 24 (S): H 8.286 8.286 7.381 0.905 RESID 25 (I): N 122.340 122.340 121.604 0.736 RESID 25 (I): HA 3.592 3.592 3.893 -0.301 RESID 25 (I): C 177.912 177.912 177.818 0.094 RESID 25 (I): CA 66.038 66.038 64.663 1.375 RESID 25 (I): CB 38.485 38.485 37.879 0.606 RESID 25 (I): H 8.057 8.057 8.459 -0.402 RESID 26 (E): N 117.081 117.081 119.874 -2.793 RESID 26 (E): HA 3.555 3.555 3.979 -0.424 RESID 26 (E): C 178.523 178.523 178.977 -0.454 RESID 26 (E): CA 60.625 60.625 59.168 1.457 RESID 26 (E): CB 29.821 29.821 29.414 0.407 RESID 26 (E): H 8.504 8.504 7.809 0.695 RESID 27 (G): N 102.731 102.731 106.564 -3.833 RESID 27 (G): C 175.925 175.925 176.247 -0.322 RESID 27 (G): CA 46.833 46.833 46.714 0.119 RESID 27 (G): H 8.231 8.231 7.741 0.490 RESID 28 (K): N 119.316 119.316 121.112 -1.796 RESID 28 (K): HA 4.110 4.110 4.149 -0.039 RESID 28 (K): CA 59.029 59.029 58.308 0.721 RESID 28 (K): CB 32.916 32.916 32.021 0.895 RESID 28 (K): H 7.640 7.640 7.468 0.172 RESID 29 (V): N 118.845 118.845 117.720 1.125 RESID 29 (V): HA 3.450 3.450 3.623 -0.173 RESID 29 (V): C 177.259 177.259 178.388 -1.129 RESID 29 (V): CA 65.737 65.737 66.534 -0.798 RESID 29 (V): CB 31.317 31.317 31.255 0.062 RESID 29 (V): H 8.577 8.577 7.537 1.040 RESID 30 (R): N 115.480 115.480 117.150 -1.670 RESID 30 (R): HA 3.820 3.820 4.086 -0.266 RESID 30 (R): C 176.717 176.717 177.298 -0.581 RESID 30 (R): CA 58.648 58.648 58.055 0.593 RESID 30 (R): CB 30.101 30.101 29.744 0.357 RESID 30 (R): H 8.083 8.083 7.830 0.253 RESID 31 (K): N 114.395 114.395 116.532 -2.137 RESID 31 (K): HA 4.191 4.191 4.296 -0.105 RESID 31 (K): C 176.870 176.870 177.059 -0.189 RESID 31 (K): CA 56.242 56.242 55.525 0.717 RESID 31 (K): CB 32.924 32.924 32.921 0.003 RESID 31 (K): H 6.757 6.757 7.734 -0.977 RESID 32 (L): N 121.290 121.290 121.935 -0.645 RESID 32 (L): HA 4.095 4.095 4.289 -0.194 RESID 32 (L): C 177.398 177.398 177.147 0.251 RESID 32 (L): CA 54.653 54.653 55.094 -0.441 RESID 32 (L): CB 41.308 41.308 41.816 -0.508 RESID 32 (L): H 7.386 7.386 7.631 -0.245 RESID 33 (Q): N 124.330 124.330 124.713 -0.383 RESID 33 (Q): HA 4.090 4.090 4.243 -0.153 RESID 33 (Q): C 175.661 175.661 177.267 -1.606 RESID 33 (Q): CA 56.895 56.895 57.838 -0.943 RESID 33 (Q): CB 28.077 28.077 29.054 -0.977 RESID 33 (Q): H 8.650 8.650 8.625 0.025 RESID 34 (G): N 109.990 109.990 107.247 2.743 RESID 34 (G): C 173.911 173.911 175.250 -1.339 RESID 34 (G): CA 45.544 45.544 45.117 0.427 RESID 34 (G): H 8.759 8.759 8.105 0.654 RESID 35 (V): N 119.540 119.540 121.740 -2.200 RESID 35 (V): HA 3.850 3.850 3.995 -0.145 RESID 35 (V): C 175.759 175.759 176.462 -0.703 RESID 35 (V): CA 63.803 63.803 64.025 -0.222 RESID 35 (V): CB 31.426 31.426 32.331 -0.905 RESID 35 (V): H 7.600 7.600 7.845 -0.245 RESID 36 (V): N 130.030 130.030 125.667 4.363 RESID 36 (V): HA 3.912 3.912 4.036 -0.124 RESID 36 (V): C 176.023 176.023 175.304 0.719 RESID 36 (V): CA 64.200 64.200 64.267 -0.067 RESID 36 (V): CB 33.680 33.680 32.823 0.857 RESID 36 (V): H 9.141 9.141 8.869 0.272 RESID 37 (R): N 116.750 116.750 114.770 1.980 RESID 37 (R): HA 4.641 4.641 4.499 0.142 RESID 37 (R): C 173.230 173.230 173.261 -0.031 RESID 37 (R): CA 55.581 55.581 54.789 0.792 RESID 37 (R): CB 33.937 33.937 32.687 1.250 RESID 37 (R): H 7.859 7.859 7.758 0.101 RESID 38 (V): N 119.900 119.900 120.534 -0.634 RESID 38 (V): HA 4.979 4.979 4.586 0.393 RESID 38 (V): C 171.841 171.841 175.086 -3.245 RESID 38 (V): CA 59.637 59.637 61.381 -1.744 RESID 38 (V): CB 33.359 33.359 34.203 -0.844 RESID 38 (V): H 8.785 8.785 8.369 0.416 RESID 39 (K): N 126.750 126.750 128.830 -2.080 RESID 39 (K): HA 4.810 4.810 4.730 0.080 RESID 39 (K): C 175.634 175.634 174.534 1.100 RESID 39 (K): CA 54.438 54.438 54.703 -0.265 RESID 39 (K): CB 35.357 35.357 35.010 0.347 RESID 39 (K): H 8.360 8.360 8.764 -0.404 RESID 40 (V): N 131.410 131.410 126.238 5.172 RESID 40 (V): HA 4.787 4.787 4.231 0.556 RESID 40 (V): C 173.522 173.522 174.986 -1.464 RESID 40 (V): CA 60.968 60.968 61.508 -0.540 RESID 40 (V): CB 32.403 32.403 33.912 -1.509 RESID 40 (V): H 10.183 10.183 8.631 1.552 RESID 41 (S): N 120.470 120.470 121.397 -0.927 RESID 41 (S): HA 4.852 4.852 4.865 -0.013 RESID 41 (S): C 175.217 175.217 175.154 0.063 RESID 41 (S): CA 55.039 55.039 55.732 -0.693 RESID 41 (S): CB 64.710 64.710 63.440 1.270 RESID 41 (S): H 8.868 8.868 8.092 0.776 RESID 42 (L): N 130.390 130.390 126.681 3.709 RESID 42 (L): HA 4.810 4.810 4.474 0.336 RESID 42 (L): C 179.982 179.982 177.518 2.464 RESID 42 (L): CA 57.875 57.875 56.784 1.091 RESID 42 (L): CB 42.030 42.030 41.874 0.156 RESID 42 (L): H 8.998 8.998 8.937 0.061 RESID 44 (N): N 116.079 116.079 118.079 -2.000 RESID 44 (N): HA 4.844 4.844 4.875 -0.031 RESID 44 (N): C 173.786 173.786 174.245 -0.459 RESID 44 (N): CA 52.290 52.290 52.892 -0.602 RESID 44 (N): CB 38.180 38.180 39.274 -1.094 RESID 44 (N): H 7.812 7.812 7.498 0.314 RESID 45 (Q): N 117.658 117.658 114.133 3.525 RESID 45 (Q): HA 3.601 3.601 3.919 -0.318 RESID 45 (Q): C 175.314 175.314 173.927 1.387 RESID 45 (Q): CA 56.930 56.930 57.035 -0.105 RESID 45 (Q): CB 26.061 26.061 26.077 -0.016 RESID 45 (Q): H 7.679 7.679 7.773 -0.094 RESID 46 (E): N 116.510 116.510 116.411 0.099 RESID 46 (E): HA 5.694 5.694 4.943 0.751 RESID 46 (E): C 173.869 173.869 173.841 0.028 RESID 46 (E): CA 54.395 54.395 53.911 0.484 RESID 46 (E): CB 35.531 35.531 34.250 1.281 RESID 46 (E): H 7.780 7.780 7.735 0.045 RESID 47 (A): N 124.870 124.870 122.038 2.832 RESID 47 (A): HA 5.107 5.107 4.670 0.437 RESID 47 (A): C 174.758 174.758 175.187 -0.429 RESID 47 (A): CA 49.798 49.798 50.723 -0.925 RESID 47 (A): CB 22.076 22.076 21.804 0.272 RESID 47 (A): H 9.170 9.170 8.876 0.294 RESID 48 (V): N 123.890 123.890 124.232 -0.342 RESID 48 (V): HA 4.572 4.572 4.636 -0.064 RESID 48 (V): C 176.217 176.217 174.586 1.631 RESID 48 (V): CA 62.644 62.644 61.429 1.215 RESID 48 (V): CB 32.533 32.533 33.516 -0.983 RESID 48 (V): H 8.930 8.930 8.942 -0.012 RESID 49 (I): N 129.890 129.890 129.033 0.857 RESID 49 (I): HA 4.840 4.840 4.420 0.420 RESID 49 (I): C 174.619 174.619 174.891 -0.272 RESID 49 (I): CA 60.410 60.410 60.275 0.135 RESID 49 (I): CB 40.917 40.917 40.057 0.860 RESID 49 (I): H 9.340 9.340 9.322 0.018 RESID 50 (T): N 125.910 125.910 124.694 1.216 RESID 50 (T): HA 5.486 5.486 4.805 0.681 RESID 50 (T): C 174.286 174.286 173.933 0.353 RESID 50 (T): CA 61.871 61.871 61.381 0.490 RESID 50 (T): CB 68.762 68.762 68.938 -0.176 RESID 50 (T): H 9.225 9.225 9.052 0.173 RESID 51 (Y): N 127.720 127.720 125.539 2.181 RESID 51 (Y): HA 5.665 5.665 5.075 0.590 RESID 51 (Y): C 171.758 171.758 172.893 -1.135 RESID 51 (Y): CA 55.125 55.125 55.447 -0.322 RESID 51 (Y): CB 41.544 41.544 40.648 0.896 RESID 51 (Y): H 9.846 9.846 9.437 0.409 RESID 52 (Q): N 120.470 120.470 118.117 2.353 RESID 52 (Q): HA 5.023 5.023 4.650 0.373 RESID 52 (Q): C 175.286 175.286 174.032 1.254 RESID 52 (Q): CA 51.989 51.989 51.093 0.896 RESID 52 (Q): H 9.072 9.072 8.528 0.543 RESID 53 (P): CA 63.718 63.718 64.410 -0.692 RESID 53 (P): CB 32.403 32.403 32.175 0.228 RESID 54 (Y): N 114.650 114.650 116.736 -2.086 RESID 54 (Y): HA 4.401 4.401 4.444 -0.043 RESID 54 (Y): C 175.689 175.689 175.847 -0.158 RESID 54 (Y): CA 58.734 58.734 59.500 -0.766 RESID 54 (Y): CB 37.572 37.572 38.965 -1.393 RESID 54 (Y): H 8.158 8.158 8.122 0.036 RESID 55 (L): N 117.788 117.788 117.796 -0.008 RESID 55 (L): HA 4.412 4.412 4.406 0.006 RESID 55 (L): C 175.786 175.786 176.861 -1.075 RESID 55 (L): CA 55.039 55.039 55.023 0.016 RESID 55 (L): CB 45.869 45.869 43.400 2.470 RESID 55 (L): H 7.968 7.968 7.323 0.645 RESID 56 (I): N 121.565 121.565 118.192 3.373 RESID 56 (I): HA 4.421 4.421 4.404 0.017 RESID 56 (I): C 170.396 170.396 174.288 -3.892 RESID 56 (I): CA 61.355 61.355 59.342 2.013 RESID 56 (I): CB 40.787 40.787 41.686 -0.899 RESID 56 (I): H 8.211 8.211 7.983 0.228 RESID 57 (Q): N 119.400 119.400 124.494 -5.094 RESID 57 (Q): HA 4.993 4.993 4.877 0.116 RESID 57 (Q): C 175.911 175.911 174.739 1.172 RESID 57 (Q): CA 52.247 52.247 54.848 -2.601 RESID 57 (Q): CB 29.884 29.884 28.630 1.254 RESID 57 (Q): H 7.953 7.953 8.675 -0.722 RESID 58 (P): CA 66.080 66.080 65.553 0.527 RESID 58 (P): CB 31.800 31.800 31.931 -0.131 RESID 59 (E): N 116.700 116.700 118.601 -1.901 RESID 59 (E): HA 3.577 3.577 3.967 -0.390 RESID 59 (E): C 177.634 177.634 178.489 -0.855 RESID 59 (E): CA 61.355 61.355 60.084 1.272 RESID 59 (E): CB 28.407 28.407 28.719 -0.312 RESID 59 (E): H 9.588 9.588 8.646 0.942 RESID 60 (D): N 116.670 116.670 118.695 -2.025 RESID 60 (D): HA 4.271 4.271 4.469 -0.198 RESID 60 (D): C 178.898 178.898 178.759 0.139 RESID 60 (D): CA 56.887 56.887 57.053 -0.166 RESID 60 (D): CB 40.726 40.726 40.671 0.055 RESID 60 (D): H 6.994 6.994 8.260 -1.266 RESID 61 (L): N 120.023 120.023 118.434 1.589 RESID 61 (L): HA 3.759 3.759 4.277 -0.518 RESID 61 (L): C 177.009 177.009 178.349 -1.340 RESID 61 (L): CA 58.219 58.219 57.205 1.014 RESID 61 (L): CB 41.565 41.565 41.246 0.319 RESID 61 (L): H 7.220 7.220 7.534 -0.314 RESID 62 (R): N 117.758 117.758 119.623 -1.865 RESID 62 (R): HA 4.710 4.710 3.888 0.822 RESID 62 (R): C 177.676 177.676 178.199 -0.523 RESID 62 (R): CA 59.422 59.422 59.475 -0.053 RESID 62 (R): CB 28.971 28.971 29.271 -0.300 RESID 62 (R): H 8.034 8.034 7.960 0.075 RESID 63 (D): N 119.490 119.490 117.848 1.642 RESID 63 (D): HA 4.388 4.388 4.461 -0.073 RESID 63 (D): C 178.190 178.190 178.410 -0.220 RESID 63 (D): CA 57.660 57.660 56.789 0.871 RESID 63 (D): CB 39.093 39.093 40.631 -1.538 RESID 63 (D): H 8.187 8.187 7.894 0.293 RESID 64 (H): N 119.289 119.289 119.110 0.179 RESID 64 (H): HA 4.359 4.359 4.307 0.052 RESID 64 (H): C 178.607 178.607 177.608 0.999 RESID 64 (H): CA 60.324 60.324 58.972 1.352 RESID 64 (H): CB 30.400 30.400 30.123 0.277 RESID 64 (H): H 8.250 8.250 7.402 0.848 RESID 65 (V): N 119.590 119.590 118.281 1.309 RESID 65 (V): HA 3.722 3.722 3.648 0.074 RESID 65 (V): CA 66.940 66.940 66.336 0.604 RESID 65 (V): CB 31.813 31.813 31.674 0.139 RESID 65 (V): H 7.638 7.638 7.855 -0.217 RESID 66 (N): N 121.680 121.680 118.015 3.665 RESID 66 (N): HA 5.150 5.150 4.494 0.656 RESID 66 (N): C 180.454 180.454 177.121 3.333 RESID 66 (N): CA 55.683 55.683 55.855 -0.172 RESID 66 (N): CB 37.986 37.986 38.423 -0.437 RESID 66 (N): H 8.461 8.461 7.850 0.611 RESID 67 (D): N 120.750 120.750 119.863 0.887 RESID 67 (D): HA 4.440 4.440 4.443 -0.003 RESID 67 (D): C 177.537 177.537 177.505 0.032 RESID 67 (D): CA 56.628 56.628 56.118 0.510 RESID 67 (D): CB 40.483 40.483 40.434 0.049 RESID 67 (D): H 8.385 8.385 7.800 0.585 RESID 68 (M): N 116.510 116.510 115.875 0.635 RESID 68 (M): HA 4.287 4.287 4.316 -0.029 RESID 68 (M): C 176.064 176.064 177.052 -0.988 RESID 68 (M): CA 56.672 56.672 55.643 1.029 RESID 68 (M): CB 33.933 33.933 32.881 1.052 RESID 68 (M): H 7.680 7.680 7.692 -0.012 RESID 69 (G): N 105.290 105.290 106.820 -1.530 RESID 69 (G): C 173.640 173.640 174.036 -0.396 RESID 69 (G): CA 44.756 44.756 45.317 -0.561 RESID 69 (G): H 8.049 8.049 8.210 -0.161 RESID 70 (F): N 118.850 118.850 119.124 -0.274 RESID 70 (F): HA 4.736 4.736 4.630 0.106 RESID 70 (F): C 172.772 172.772 175.984 -3.212 RESID 70 (F): CA 56.859 56.859 56.678 0.181 RESID 70 (F): CB 40.570 40.570 40.235 0.335 RESID 70 (F): H 6.689 6.689 7.671 -0.982 RESID 71 (E): N 118.550 118.550 119.651 -1.101 RESID 71 (E): HA 4.710 4.710 4.396 0.314 RESID 71 (E): C 175.370 175.370 175.980 -0.610 RESID 71 (E): CA 55.899 55.899 55.666 0.232 RESID 71 (E): CB 30.709 30.709 29.822 0.887 RESID 71 (E): H 8.030 8.030 8.975 -0.945 RESID 72 (A): N 129.745 129.745 122.148 7.597 RESID 72 (A): HA 5.916 5.916 4.207 1.709 RESID 72 (A): C 176.245 176.245 176.673 -0.428 RESID 72 (A): CA 49.669 49.669 53.122 -3.453 RESID 72 (A): CB 22.495 22.495 19.240 3.255 RESID 72 (A): H 9.580 9.580 7.801 1.779 RESID 73 (A): N 121.581 121.581 125.950 -4.369 RESID 73 (A): HA 4.521 4.521 4.701 -0.180 RESID 73 (A): C 176.162 176.162 176.154 0.008 RESID 73 (A): CA 50.743 50.743 50.360 0.383 RESID 73 (A): CB 22.629 22.629 21.864 0.765 RESID 73 (A): H 8.633 8.633 8.190 0.443 RESID 74 (I): N 123.360 123.360 123.640 -0.280 RESID 74 (I): HA 3.994 3.994 3.839 0.155 RESID 74 (I): C 176.217 176.217 177.365 -1.148 RESID 74 (I): CA 63.331 63.331 61.418 1.913 RESID 74 (I): CB 38.311 38.311 36.152 2.159 RESID 74 (I): H 8.962 8.962 8.756 0.206 RESID 75 (K): N 130.310 130.310 130.498 -0.188 RESID 75 (K): HA 4.553 4.553 4.013 0.540 RESID 75 (K): C 175.217 175.217 176.543 -1.326 RESID 75 (K): CA 56.457 56.457 59.066 -2.609 RESID 75 (K): CB 33.272 33.272 32.852 0.420 RESID 75 (K): H 8.842 8.842 8.296 0.546 N HA C CA CB H RESID 5 (Q): 2.899 -0.026 -0.079 1.145 0.479 0.875 RESID 6 (E): 2.321 0.665 -0.473 -1.171 2.710 0.289 RESID 7 (A): -0.818 -0.162 -1.834 -0.348 0.554 0.727 RESID 8 (V): -2.560 0.302 1.207 0.185 0.379 -0.053 RESID 9 (V): 1.749 0.414 -3.553 -1.900 0.419 0.290 RESID 10 (K): 0.181 0.168 0.036 0.126 0.054 0.347 RESID 11 (L): -3.147 0.386 2.109 -1.750 -2.330 0.222 RESID 12 (R): 3.235 0.496 0.471 -0.089 1.058 0.328 RESID 13 (V): 1.022 0.319 -0.834 0.597 1.515 0.155 RESID 14 (E): -0.156 0.205 -1.356 -1.451 1.131 0.386 RESID 15 (G): 0.448 ----- 1.192 -0.528 ----- 0.259 RESID 16 (M): 2.538 0.468 -0.381 0.502 ----- 1.518 RESID 17 (T): 14.459 ----- 2.110 -6.893 ----- -0.125 RESID 18 (C): 3.921 0.486 -0.232 -1.735 0.958 0.355 RESID 20 (S): 5.592 -0.146 1.896 5.088 ----- -0.492 RESID 21 (C): 4.110 -0.184 1.331 2.224 1.397 -0.268 RESID 22 (V): -2.004 -0.275 -0.085 -0.232 -0.102 -1.412 RESID 23 (S): -1.474 0.045 1.542 -0.370 -0.390 0.575 RESID 24 (S): 1.403 0.548 0.152 0.567 -0.520 0.905 RESID 25 (I): 0.736 -0.301 0.094 1.375 0.606 -0.402 RESID 26 (E): -2.793 -0.424 -0.454 1.457 0.407 0.695 RESID 27 (G): -3.833 ----- -0.322 0.119 ----- 0.490 RESID 28 (K): -1.796 -0.039 ----- 0.721 0.895 0.172 RESID 29 (V): 1.125 -0.173 -1.129 -0.798 0.062 1.040 RESID 30 (R): -1.670 -0.266 -0.581 0.593 0.357 0.253 RESID 31 (K): -2.137 -0.105 -0.189 0.717 0.003 -0.977 RESID 32 (L): -0.645 -0.194 0.251 -0.441 -0.508 -0.245 RESID 33 (Q): -0.383 -0.153 -1.606 -0.943 -0.977 0.025 RESID 34 (G): 2.743 ----- -1.339 0.427 ----- 0.654 RESID 35 (V): -2.200 -0.145 -0.703 -0.222 -0.905 -0.245 RESID 36 (V): 4.363 -0.124 0.719 -0.067 0.857 0.272 RESID 37 (R): 1.980 0.142 -0.031 0.792 1.250 0.101 RESID 38 (V): -0.634 0.393 -3.245 -1.744 -0.844 0.416 RESID 39 (K): -2.080 0.080 1.100 -0.265 0.347 -0.404 RESID 40 (V): 5.172 0.556 -1.464 -0.540 -1.509 1.552 RESID 41 (S): -0.927 -0.013 0.063 -0.693 1.270 0.776 RESID 42 (L): 3.709 0.336 2.464 1.091 0.156 0.061 RESID 44 (N): -2.000 -0.031 -0.459 -0.602 -1.094 0.314 RESID 45 (Q): 3.525 -0.318 1.387 -0.105 -0.016 -0.094 RESID 46 (E): 0.099 0.751 0.028 0.484 1.281 0.045 RESID 47 (A): 2.832 0.437 -0.429 -0.925 0.272 0.294 RESID 48 (V): -0.342 -0.064 1.631 1.215 -0.983 -0.012 RESID 49 (I): 0.857 0.420 -0.272 0.135 0.860 0.018 RESID 50 (T): 1.216 0.681 0.353 0.490 -0.176 0.173 RESID 51 (Y): 2.181 0.590 -1.135 -0.322 0.896 0.409 RESID 52 (Q): 2.353 0.373 1.254 0.896 ----- 0.543 RESID 53 (P): ----- ----- ----- -0.692 0.228 ----- RESID 54 (Y): -2.086 -0.043 -0.158 -0.766 -1.393 0.036 RESID 55 (L): -0.008 0.006 -1.075 0.016 2.470 0.645 RESID 56 (I): 3.373 0.017 -3.892 2.013 -0.899 0.228 RESID 57 (Q): -5.094 0.116 1.172 -2.601 1.254 -0.722 RESID 58 (P): ----- ----- ----- 0.527 -0.131 ----- RESID 59 (E): -1.901 -0.390 -0.855 1.272 -0.312 0.942 RESID 60 (D): -2.025 -0.198 0.139 -0.166 0.055 -1.266 RESID 61 (L): 1.589 -0.518 -1.340 1.014 0.319 -0.314 RESID 62 (R): -1.865 0.822 -0.523 -0.053 -0.300 0.075 RESID 63 (D): 1.642 -0.073 -0.220 0.871 -1.538 0.293 RESID 64 (H): 0.179 0.052 0.999 1.352 0.277 0.848 RESID 65 (V): 1.309 0.074 ----- 0.604 0.139 -0.217 RESID 66 (N): 3.665 0.656 3.333 -0.172 -0.437 0.611 RESID 67 (D): 0.887 -0.003 0.032 0.510 0.049 0.585 RESID 68 (M): 0.635 -0.029 -0.988 1.029 1.052 -0.012 RESID 69 (G): -1.530 ----- -0.396 -0.561 ----- -0.161 RESID 70 (F): -0.274 0.106 -3.212 0.181 0.335 -0.982 RESID 71 (E): -1.101 0.314 -0.610 0.232 0.887 -0.945 RESID 72 (A): 7.597 1.709 -0.428 -3.453 3.255 1.779 RESID 73 (A): -4.369 -0.180 0.008 0.383 0.765 0.443 RESID 74 (I): -0.280 0.155 -1.148 1.913 2.159 0.206 RESID 75 (K): -0.188 0.540 -1.326 -2.609 0.420 0.546 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 68 Average Difference: -0.717 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 71 Average Difference: -0.146 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 66 Average Difference: 0.178 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 70 Average Difference: 0.016 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 62 Average Difference: -0.294 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 68 Average Difference: -0.197 +/- 0.594 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 119.515 1.730 RESID 4 (M): HA 4.302 4.302 4.142 0.160 RESID 4 (M): C 175.828 175.828 175.695 0.133 RESID 4 (M): CA 56.414 56.414 55.602 0.812 RESID 4 (M): CB 32.361 32.361 32.499 -0.138 RESID 4 (M): H 8.363 8.363 8.553 -0.190 RESID 5 (Q): N 121.670 121.670 118.859 2.811 RESID 5 (Q): HA 4.250 4.250 4.258 -0.008 RESID 5 (Q): C 175.245 175.245 175.610 -0.365 RESID 5 (Q): CA 56.500 56.500 56.473 0.027 RESID 5 (Q): CB 29.319 29.319 29.407 -0.088 RESID 5 (Q): H 8.266 8.266 8.392 -0.126 RESID 6 (E): N 120.500 120.500 117.995 2.505 RESID 6 (E): HA 4.777 4.777 3.942 0.835 RESID 6 (E): C 174.619 174.619 175.306 -0.687 RESID 6 (E): CA 55.039 55.039 56.644 -1.605 RESID 6 (E): CB 32.664 32.664 29.462 3.202 RESID 6 (E): H 8.238 8.238 7.864 0.374 RESID 7 (A): N 125.790 125.790 126.576 -0.786 RESID 7 (A): HA 4.562 4.562 4.769 -0.207 RESID 7 (A): C 173.633 173.633 175.464 -1.831 RESID 7 (A): CA 50.270 50.270 50.800 -0.530 RESID 7 (A): CB 22.412 22.412 22.201 0.211 RESID 7 (A): H 8.838 8.838 8.221 0.617 RESID 8 (V): N 117.770 117.770 121.381 -3.611 RESID 8 (V): HA 5.366 5.366 4.951 0.415 RESID 8 (V): C 176.717 176.717 174.829 1.888 RESID 8 (V): CA 60.582 60.582 61.038 -0.455 RESID 8 (V): CB 34.923 34.923 34.569 0.354 RESID 8 (V): H 8.340 8.340 8.435 -0.095 RESID 9 (V): N 128.140 128.140 126.370 1.770 RESID 9 (V): HA 4.825 4.825 4.537 0.288 RESID 9 (V): C 170.910 170.910 173.496 -2.586 RESID 9 (V): CA 59.121 59.121 59.764 -0.644 RESID 9 (V): CB 34.879 34.879 35.382 -0.503 RESID 9 (V): H 9.560 9.560 9.174 0.386 RESID 10 (K): N 126.441 126.441 128.046 -1.605 RESID 10 (K): HA 5.396 5.396 5.004 0.392 RESID 10 (K): C 175.078 175.078 174.887 0.191 RESID 10 (K): CA 54.395 54.395 54.315 0.080 RESID 10 (K): CB 34.184 34.184 33.471 0.713 RESID 10 (K): H 8.821 8.821 8.413 0.408 RESID 11 (L): N 119.930 119.930 124.019 -4.089 RESID 11 (L): HA 5.371 5.371 5.057 0.314 RESID 11 (L): C 177.801 177.801 175.769 2.032 RESID 11 (L): CA 51.903 51.903 53.996 -2.093 RESID 11 (L): CB 43.914 43.914 46.066 -2.152 RESID 11 (L): H 9.277 9.277 9.242 0.035 RESID 12 (R): N 125.200 125.200 122.532 2.668 RESID 12 (R): HA 4.904 4.904 4.395 0.509 RESID 12 (R): C 175.773 175.773 175.734 0.039 RESID 12 (R): CA 55.641 55.641 55.734 -0.093 RESID 12 (R): CB 31.013 31.013 30.895 0.117 RESID 12 (R): H 9.300 9.300 8.789 0.511 RESID 13 (V): N 126.780 126.780 127.578 -0.798 RESID 13 (V): HA 4.511 4.511 4.159 0.352 RESID 13 (V): C 174.564 174.564 176.177 -1.613 RESID 13 (V): CA 61.785 61.785 63.281 -1.496 RESID 13 (V): CB 33.706 33.706 31.994 1.712 RESID 13 (V): H 8.110 8.110 8.340 -0.230 RESID 14 (E): N 126.510 126.510 127.212 -0.702 RESID 14 (E): HA 4.665 4.665 4.492 0.173 RESID 14 (E): C 176.426 176.426 177.295 -0.869 RESID 14 (E): CA 55.383 55.383 56.349 -0.966 RESID 14 (E): CB 31.621 31.621 30.622 0.999 RESID 14 (E): H 9.100 9.100 9.204 -0.104 RESID 15 (G): N 108.020 108.020 107.917 0.103 RESID 15 (G): C 175.884 175.884 174.394 1.490 RESID 15 (G): CA 44.900 44.900 44.678 0.222 RESID 15 (G): H 8.680 8.680 7.714 0.966 RESID 16 (M): N 120.590 120.590 119.325 1.265 RESID 16 (M): HA 4.880 4.880 4.209 0.671 RESID 16 (M): C 177.342 177.342 175.580 1.762 RESID 16 (M): CA 56.672 56.672 56.577 0.095 RESID 16 (M): H 9.033 9.033 7.926 1.107 RESID 17 (T): N 123.321 123.321 119.162 4.159 RESID 17 (T): C 176.231 176.231 174.206 2.025 RESID 17 (T): CA 57.114 57.114 61.097 -3.983 RESID 17 (T): H 8.591 8.591 8.070 0.521 RESID 18 (C): N 120.560 120.560 119.673 0.887 RESID 18 (C): HA 5.060 5.060 4.614 0.446 RESID 18 (C): C 174.467 174.467 175.273 -0.806 RESID 18 (C): CA 57.500 57.500 59.649 -2.149 RESID 18 (C): CB 30.996 30.996 26.927 4.069 RESID 18 (C): H 8.809 8.809 8.735 0.074 RESID 20 (S): N 123.434 123.434 113.782 9.652 RESID 20 (S): HA 4.461 4.461 4.014 0.447 RESID 20 (S): C 177.009 177.009 175.120 1.889 RESID 20 (S): CA 62.214 62.214 58.340 3.874 RESID 20 (S): H 8.297 8.297 8.345 -0.048 RESID 21 (C): N 125.740 125.740 117.923 7.817 RESID 21 (C): HA 4.060 4.060 4.193 -0.133 RESID 21 (C): C 177.495 177.495 176.304 1.191 RESID 21 (C): CA 63.546 63.546 61.255 2.291 RESID 21 (C): CB 28.800 28.800 27.418 1.382 RESID 21 (C): H 7.861 7.861 8.717 -0.856 RESID 22 (V): N 118.130 118.130 120.481 -2.351 RESID 22 (V): HA 3.210 3.210 3.445 -0.235 RESID 22 (V): C 177.843 177.843 177.781 0.062 RESID 22 (V): CA 66.425 66.425 66.562 -0.137 RESID 22 (V): CB 31.534 31.534 31.145 0.390 RESID 22 (V): H 6.860 6.860 8.117 -1.257 RESID 23 (S): N 112.820 112.820 114.347 -1.527 RESID 23 (S): HA 4.220 4.220 4.151 0.069 RESID 23 (S): C 178.162 178.162 176.561 1.601 RESID 23 (S): CA 61.398 61.398 61.864 -0.466 RESID 23 (S): CB 62.550 62.550 62.742 -0.192 RESID 23 (S): H 8.341 8.341 7.724 0.617 RESID 24 (S): N 119.341 119.341 117.812 1.529 RESID 24 (S): HA 4.859 4.859 4.263 0.596 RESID 24 (S): C 176.856 176.856 176.567 0.289 RESID 24 (S): CA 61.570 61.570 61.304 0.265 RESID 24 (S): CB 62.506 62.506 63.210 -0.704 RESID 24 (S): H 8.286 8.286 7.546 0.740 RESID 25 (I): N 122.340 122.340 122.513 -0.173 RESID 25 (I): HA 3.592 3.592 3.919 -0.327 RESID 25 (I): C 177.912 177.912 178.022 -0.110 RESID 25 (I): CA 66.038 66.038 65.117 0.921 RESID 25 (I): CB 38.485 38.485 37.921 0.564 RESID 25 (I): H 8.057 8.057 8.611 -0.554 RESID 26 (E): N 117.081 117.081 119.950 -2.869 RESID 26 (E): HA 3.555 3.555 4.005 -0.450 RESID 26 (E): C 178.523 178.523 179.555 -1.032 RESID 26 (E): CA 60.625 60.625 59.957 0.668 RESID 26 (E): CB 29.821 29.821 29.380 0.441 RESID 26 (E): H 8.504 8.504 7.833 0.671 RESID 27 (G): N 102.731 102.731 106.473 -3.742 RESID 27 (G): C 175.925 175.925 176.415 -0.490 RESID 27 (G): CA 46.833 46.833 46.559 0.274 RESID 27 (G): H 8.231 8.231 7.916 0.315 RESID 28 (K): N 119.316 119.316 122.224 -2.908 RESID 28 (K): HA 4.110 4.110 4.163 -0.053 RESID 28 (K): CA 59.029 59.029 58.179 0.850 RESID 28 (K): CB 32.916 32.916 32.008 0.908 RESID 28 (K): H 7.640 7.640 7.627 0.013 RESID 29 (V): N 118.845 118.845 119.440 -0.595 RESID 29 (V): HA 3.450 3.450 3.699 -0.249 RESID 29 (V): C 177.259 177.259 177.876 -0.617 RESID 29 (V): CA 65.737 65.737 65.453 0.284 RESID 29 (V): CB 31.317 31.317 32.056 -0.739 RESID 29 (V): H 8.577 8.577 7.647 0.930 RESID 30 (R): N 115.480 115.480 118.368 -2.888 RESID 30 (R): HA 3.820 3.820 4.087 -0.267 RESID 30 (R): C 176.717 176.717 177.295 -0.578 RESID 30 (R): CA 58.648 58.648 58.418 0.230 RESID 30 (R): CB 30.101 30.101 30.048 0.053 RESID 30 (R): H 8.083 8.083 7.505 0.578 RESID 31 (K): N 114.395 114.395 116.150 -1.755 RESID 31 (K): HA 4.191 4.191 4.289 -0.098 RESID 31 (K): C 176.870 176.870 176.761 0.109 RESID 31 (K): CA 56.242 56.242 55.594 0.648 RESID 31 (K): CB 32.924 32.924 32.908 0.016 RESID 31 (K): H 6.757 6.757 7.917 -1.160 RESID 32 (L): N 121.290 121.290 122.019 -0.729 RESID 32 (L): HA 4.095 4.095 4.195 -0.100 RESID 32 (L): C 177.398 177.398 177.172 0.226 RESID 32 (L): CA 54.653 54.653 55.122 -0.469 RESID 32 (L): CB 41.308 41.308 41.928 -0.620 RESID 32 (L): H 7.386 7.386 7.416 -0.030 RESID 33 (Q): N 124.330 124.330 124.252 0.078 RESID 33 (Q): HA 4.090 4.090 4.220 -0.130 RESID 33 (Q): C 175.661 175.661 177.541 -1.880 RESID 33 (Q): CA 56.895 56.895 57.739 -0.844 RESID 33 (Q): CB 28.077 28.077 29.203 -1.125 RESID 33 (Q): H 8.650 8.650 8.538 0.112 RESID 34 (G): N 109.990 109.990 107.815 2.175 RESID 34 (G): C 173.911 173.911 175.247 -1.336 RESID 34 (G): CA 45.544 45.544 45.768 -0.224 RESID 34 (G): H 8.759 8.759 8.215 0.544 RESID 35 (V): N 119.540 119.540 121.335 -1.795 RESID 35 (V): HA 3.850 3.850 3.864 -0.014 RESID 35 (V): C 175.759 175.759 175.817 -0.058 RESID 35 (V): CA 63.803 63.803 63.699 0.104 RESID 35 (V): CB 31.426 31.426 32.643 -1.217 RESID 35 (V): H 7.600 7.600 7.774 -0.174 RESID 36 (V): N 130.030 130.030 124.487 5.543 RESID 36 (V): HA 3.912 3.912 4.077 -0.165 RESID 36 (V): C 176.023 176.023 175.373 0.650 RESID 36 (V): CA 64.200 64.200 63.946 0.254 RESID 36 (V): CB 33.680 33.680 32.697 0.983 RESID 36 (V): H 9.141 9.141 8.914 0.227 RESID 37 (R): N 116.750 116.750 113.536 3.214 RESID 37 (R): HA 4.641 4.641 4.491 0.150 RESID 37 (R): C 173.230 173.230 173.338 -0.108 RESID 37 (R): CA 55.581 55.581 55.145 0.436 RESID 37 (R): CB 33.937 33.937 32.956 0.981 RESID 37 (R): H 7.859 7.859 7.708 0.151 RESID 38 (V): N 119.900 119.900 120.854 -0.954 RESID 38 (V): HA 4.979 4.979 4.778 0.201 RESID 38 (V): C 171.841 171.841 174.279 -2.438 RESID 38 (V): CA 59.637 59.637 59.888 -0.251 RESID 38 (V): CB 33.359 33.359 34.715 -1.356 RESID 38 (V): H 8.785 8.785 8.704 0.081 RESID 39 (K): N 126.750 126.750 129.291 -2.541 RESID 39 (K): HA 4.810 4.810 4.665 0.145 RESID 39 (K): C 175.634 175.634 174.899 0.735 RESID 39 (K): CA 54.438 54.438 54.440 -0.002 RESID 39 (K): CB 35.357 35.357 34.587 0.770 RESID 39 (K): H 8.360 8.360 8.749 -0.389 RESID 40 (V): N 131.410 131.410 126.578 4.832 RESID 40 (V): HA 4.787 4.787 4.396 0.391 RESID 40 (V): C 173.522 173.522 175.062 -1.540 RESID 40 (V): CA 60.968 60.968 61.343 -0.375 RESID 40 (V): CB 32.403 32.403 34.091 -1.688 RESID 40 (V): H 10.183 10.183 8.676 1.507 RESID 41 (S): N 120.470 120.470 121.768 -1.298 RESID 41 (S): HA 4.852 4.852 4.799 0.053 RESID 41 (S): C 175.217 175.217 175.007 0.210 RESID 41 (S): CA 55.039 55.039 55.852 -0.813 RESID 41 (S): CB 64.710 64.710 63.562 1.148 RESID 41 (S): H 8.868 8.868 8.313 0.555 RESID 42 (L): N 130.390 130.390 128.089 2.301 RESID 42 (L): HA 4.810 4.810 4.418 0.392 RESID 42 (L): C 179.982 179.982 177.366 2.616 RESID 42 (L): CA 57.875 57.875 56.961 0.914 RESID 42 (L): CB 42.030 42.030 40.771 1.259 RESID 42 (L): H 8.998 8.998 8.875 0.123 RESID 44 (N): N 116.079 116.079 117.792 -1.713 RESID 44 (N): HA 4.844 4.844 4.901 -0.057 RESID 44 (N): C 173.786 173.786 174.322 -0.536 RESID 44 (N): CA 52.290 52.290 52.466 -0.176 RESID 44 (N): CB 38.180 38.180 39.117 -0.937 RESID 44 (N): H 7.812 7.812 7.450 0.362 RESID 45 (Q): N 117.658 117.658 114.949 2.709 RESID 45 (Q): HA 3.601 3.601 3.907 -0.306 RESID 45 (Q): C 175.314 175.314 174.092 1.222 RESID 45 (Q): CA 56.930 56.930 57.252 -0.322 RESID 45 (Q): CB 26.061 26.061 26.431 -0.370 RESID 45 (Q): H 7.679 7.679 7.778 -0.099 RESID 46 (E): N 116.510 116.510 116.243 0.267 RESID 46 (E): HA 5.694 5.694 4.748 0.946 RESID 46 (E): C 173.869 173.869 173.836 0.033 RESID 46 (E): CA 54.395 54.395 53.917 0.478 RESID 46 (E): CB 35.531 35.531 34.138 1.393 RESID 46 (E): H 7.780 7.780 7.735 0.045 RESID 47 (A): N 124.870 124.870 122.275 2.595 RESID 47 (A): HA 5.107 5.107 4.663 0.444 RESID 47 (A): C 174.758 174.758 174.941 -0.183 RESID 47 (A): CA 49.798 49.798 50.922 -1.124 RESID 47 (A): CB 22.076 22.076 21.840 0.236 RESID 47 (A): H 9.170 9.170 8.916 0.254 RESID 48 (V): N 123.890 123.890 124.840 -0.950 RESID 48 (V): HA 4.572 4.572 4.567 0.005 RESID 48 (V): C 176.217 176.217 174.757 1.460 RESID 48 (V): CA 62.644 62.644 61.277 1.367 RESID 48 (V): CB 32.533 32.533 33.467 -0.933 RESID 48 (V): H 8.930 8.930 8.975 -0.045 RESID 49 (I): N 129.890 129.890 128.823 1.067 RESID 49 (I): HA 4.840 4.840 4.432 0.408 RESID 49 (I): C 174.619 174.619 174.931 -0.312 RESID 49 (I): CA 60.410 60.410 60.530 -0.120 RESID 49 (I): CB 40.917 40.917 40.195 0.722 RESID 49 (I): H 9.340 9.340 9.325 0.015 RESID 50 (T): N 125.910 125.910 124.786 1.124 RESID 50 (T): HA 5.486 5.486 4.773 0.713 RESID 50 (T): C 174.286 174.286 173.787 0.499 RESID 50 (T): CA 61.871 61.871 62.589 -0.718 RESID 50 (T): CB 68.762 68.762 69.290 -0.528 RESID 50 (T): H 9.225 9.225 9.033 0.192 RESID 51 (Y): N 127.720 127.720 125.978 1.742 RESID 51 (Y): HA 5.665 5.665 5.015 0.650 RESID 51 (Y): C 171.758 171.758 172.781 -1.023 RESID 51 (Y): CA 55.125 55.125 55.594 -0.469 RESID 51 (Y): CB 41.544 41.544 40.277 1.267 RESID 51 (Y): H 9.846 9.846 9.352 0.494 RESID 52 (Q): N 120.470 120.470 117.873 2.597 RESID 52 (Q): HA 5.023 5.023 4.575 0.448 RESID 52 (Q): C 175.286 175.286 173.878 1.408 RESID 52 (Q): CA 51.989 51.989 51.955 0.034 RESID 52 (Q): H 9.072 9.072 8.483 0.589 RESID 53 (P): CA 63.718 63.718 64.487 -0.769 RESID 53 (P): CB 32.403 32.403 32.139 0.264 RESID 54 (Y): N 114.650 114.650 117.419 -2.769 RESID 54 (Y): HA 4.401 4.401 4.473 -0.072 RESID 54 (Y): C 175.689 175.689 175.256 0.433 RESID 54 (Y): CA 58.734 58.734 58.965 -0.231 RESID 54 (Y): CB 37.572 37.572 38.857 -1.285 RESID 54 (Y): H 8.158 8.158 8.216 -0.058 RESID 55 (L): N 117.788 117.788 117.879 -0.091 RESID 55 (L): HA 4.412 4.412 4.408 0.004 RESID 55 (L): C 175.786 175.786 176.904 -1.118 RESID 55 (L): CA 55.039 55.039 54.902 0.137 RESID 55 (L): CB 45.869 45.869 43.425 2.443 RESID 55 (L): H 7.968 7.968 7.317 0.651 RESID 56 (I): N 121.565 121.565 117.338 4.227 RESID 56 (I): HA 4.421 4.421 4.365 0.056 RESID 56 (I): C 170.396 170.396 174.222 -3.826 RESID 56 (I): CA 61.355 61.355 59.061 2.294 RESID 56 (I): CB 40.787 40.787 41.674 -0.887 RESID 56 (I): H 8.211 8.211 7.740 0.470 RESID 57 (Q): N 119.400 119.400 124.601 -5.201 RESID 57 (Q): HA 4.993 4.993 4.866 0.127 RESID 57 (Q): C 175.911 175.911 174.952 0.959 RESID 57 (Q): CA 52.247 52.247 54.374 -2.127 RESID 57 (Q): CB 29.884 29.884 29.371 0.513 RESID 57 (Q): H 7.953 7.953 8.718 -0.765 RESID 58 (P): CA 66.080 66.080 65.587 0.493 RESID 58 (P): CB 31.800 31.800 31.867 -0.068 RESID 59 (E): N 116.700 116.700 118.462 -1.762 RESID 59 (E): HA 3.577 3.577 3.976 -0.399 RESID 59 (E): C 177.634 177.634 178.442 -0.808 RESID 59 (E): CA 61.355 61.355 60.043 1.312 RESID 59 (E): CB 28.407 28.407 28.714 -0.307 RESID 59 (E): H 9.588 9.588 8.622 0.966 RESID 60 (D): N 116.670 116.670 118.558 -1.888 RESID 60 (D): HA 4.271 4.271 4.627 -0.356 RESID 60 (D): C 178.898 178.898 178.727 0.171 RESID 60 (D): CA 56.887 56.887 57.232 -0.345 RESID 60 (D): CB 40.726 40.726 40.763 -0.037 RESID 60 (D): H 6.994 6.994 8.344 -1.350 RESID 61 (L): N 120.023 120.023 118.340 1.683 RESID 61 (L): HA 3.759 3.759 4.223 -0.464 RESID 61 (L): C 177.009 177.009 178.248 -1.239 RESID 61 (L): CA 58.219 58.219 57.425 0.794 RESID 61 (L): CB 41.565 41.565 41.300 0.265 RESID 61 (L): H 7.220 7.220 7.509 -0.289 RESID 62 (R): N 117.758 117.758 119.684 -1.926 RESID 62 (R): HA 4.710 4.710 3.936 0.774 RESID 62 (R): C 177.676 177.676 177.913 -0.237 RESID 62 (R): CA 59.422 59.422 59.953 -0.530 RESID 62 (R): CB 28.971 28.971 29.688 -0.717 RESID 62 (R): H 8.034 8.034 7.721 0.313 RESID 63 (D): N 119.490 119.490 118.153 1.337 RESID 63 (D): HA 4.388 4.388 4.366 0.022 RESID 63 (D): C 178.190 178.190 178.425 -0.235 RESID 63 (D): CA 57.660 57.660 57.377 0.283 RESID 63 (D): CB 39.093 39.093 40.330 -1.237 RESID 63 (D): H 8.187 8.187 7.844 0.343 RESID 64 (H): N 119.289 119.289 119.961 -0.672 RESID 64 (H): HA 4.359 4.359 4.281 0.078 RESID 64 (H): C 178.607 178.607 177.645 0.962 RESID 64 (H): CA 60.324 60.324 58.826 1.498 RESID 64 (H): CB 30.400 30.400 30.097 0.303 RESID 64 (H): H 8.250 8.250 7.378 0.872 RESID 65 (V): N 119.590 119.590 118.177 1.413 RESID 65 (V): HA 3.722 3.722 3.610 0.112 RESID 65 (V): CA 66.940 66.940 66.159 0.781 RESID 65 (V): CB 31.813 31.813 31.780 0.033 RESID 65 (V): H 7.638 7.638 7.715 -0.077 RESID 66 (N): N 121.680 121.680 117.470 4.210 RESID 66 (N): HA 5.150 5.150 4.656 0.494 RESID 66 (N): C 180.454 180.454 177.069 3.385 RESID 66 (N): CA 55.683 55.683 55.477 0.206 RESID 66 (N): CB 37.986 37.986 38.460 -0.474 RESID 66 (N): H 8.461 8.461 7.983 0.478 RESID 67 (D): N 120.750 120.750 120.211 0.539 RESID 67 (D): HA 4.440 4.440 4.427 0.013 RESID 67 (D): C 177.537 177.537 177.412 0.125 RESID 67 (D): CA 56.628 56.628 56.096 0.532 RESID 67 (D): CB 40.483 40.483 40.734 -0.251 RESID 67 (D): H 8.385 8.385 7.713 0.672 RESID 68 (M): N 116.510 116.510 115.897 0.613 RESID 68 (M): HA 4.287 4.287 4.265 0.022 RESID 68 (M): C 176.064 176.064 176.335 -0.271 RESID 68 (M): CA 56.672 56.672 55.537 1.135 RESID 68 (M): CB 33.933 33.933 33.078 0.855 RESID 68 (M): H 7.680 7.680 7.794 -0.114 RESID 69 (G): N 105.290 105.290 106.255 -0.965 RESID 69 (G): C 173.640 173.640 174.178 -0.538 RESID 69 (G): CA 44.756 44.756 45.009 -0.253 RESID 69 (G): H 8.049 8.049 7.931 0.118 RESID 70 (F): N 118.850 118.850 120.315 -1.465 RESID 70 (F): HA 4.736 4.736 4.640 0.096 RESID 70 (F): C 172.772 172.772 174.705 -1.933 RESID 70 (F): CA 56.859 56.859 56.443 0.416 RESID 70 (F): CB 40.570 40.570 39.914 0.655 RESID 70 (F): H 6.689 6.689 7.608 -0.919 RESID 71 (E): N 118.550 118.550 119.071 -0.521 RESID 71 (E): HA 4.710 4.710 4.603 0.107 RESID 71 (E): C 175.370 175.370 175.084 0.286 RESID 71 (E): CA 55.899 55.899 55.175 0.724 RESID 71 (E): CB 30.709 30.709 31.295 -0.586 RESID 71 (E): H 8.030 8.030 8.836 -0.806 RESID 72 (A): N 129.745 129.745 127.662 2.083 RESID 72 (A): HA 5.916 5.916 5.362 0.554 RESID 72 (A): C 176.245 176.245 175.944 0.301 RESID 72 (A): CA 49.669 49.669 50.550 -0.881 RESID 72 (A): CB 22.495 22.495 21.721 0.774 RESID 72 (A): H 9.580 9.580 8.683 0.897 RESID 73 (A): N 121.581 121.581 125.179 -3.598 RESID 73 (A): HA 4.521 4.521 4.838 -0.317 RESID 73 (A): C 176.162 176.162 176.177 -0.015 RESID 73 (A): CA 50.743 50.743 50.145 0.598 RESID 73 (A): CB 22.629 22.629 21.859 0.770 RESID 73 (A): H 8.633 8.633 8.320 0.313 RESID 74 (I): N 123.360 123.360 123.051 0.309 RESID 74 (I): HA 3.994 3.994 3.864 0.130 RESID 74 (I): C 176.217 176.217 177.216 -0.999 RESID 74 (I): CA 63.331 63.331 62.118 1.213 RESID 74 (I): CB 38.311 38.311 37.453 0.858 RESID 74 (I): H 8.962 8.962 8.618 0.344 RESID 75 (K): N 130.310 130.310 128.312 1.998 RESID 75 (K): HA 4.553 4.553 4.012 0.541 RESID 75 (K): C 175.217 175.217 176.440 -1.223 RESID 75 (K): CA 56.457 56.457 58.437 -1.980 RESID 75 (K): CB 33.272 33.272 32.424 0.848 RESID 75 (K): H 8.842 8.842 8.263 0.579 N HA C CA CB H RESID 5 (Q): 2.811 -0.008 -0.365 0.027 -0.088 -0.126 RESID 6 (E): 2.505 0.835 -0.687 -1.605 3.202 0.374 RESID 7 (A): -0.786 -0.207 -1.831 -0.530 0.211 0.617 RESID 8 (V): -3.611 0.415 1.888 -0.455 0.354 -0.095 RESID 9 (V): 1.770 0.288 -2.586 -0.644 -0.503 0.386 RESID 10 (K): -1.605 0.392 0.191 0.080 0.713 0.408 RESID 11 (L): -4.089 0.314 2.032 -2.093 -2.152 0.035 RESID 12 (R): 2.668 0.509 0.039 -0.093 0.117 0.511 RESID 13 (V): -0.798 0.352 -1.613 -1.496 1.712 -0.230 RESID 14 (E): -0.702 0.173 -0.869 -0.966 0.999 -0.104 RESID 15 (G): 0.103 ----- 1.490 0.222 ----- 0.966 RESID 16 (M): 1.265 0.671 1.762 0.095 ----- 1.107 RESID 17 (T): 4.159 ----- 2.025 -3.983 ----- 0.521 RESID 18 (C): 0.887 0.446 -0.806 -2.149 4.069 0.074 RESID 20 (S): 9.652 0.447 1.889 3.874 ----- -0.048 RESID 21 (C): 7.817 -0.133 1.191 2.291 1.382 -0.856 RESID 22 (V): -2.351 -0.235 0.062 -0.137 0.390 -1.257 RESID 23 (S): -1.527 0.069 1.601 -0.466 -0.192 0.617 RESID 24 (S): 1.529 0.596 0.289 0.265 -0.704 0.740 RESID 25 (I): -0.173 -0.327 -0.110 0.921 0.564 -0.554 RESID 26 (E): -2.869 -0.450 -1.032 0.668 0.441 0.671 RESID 27 (G): -3.742 ----- -0.490 0.274 ----- 0.315 RESID 28 (K): -2.908 -0.053 ----- 0.850 0.908 0.013 RESID 29 (V): -0.595 -0.249 -0.617 0.284 -0.739 0.930 RESID 30 (R): -2.888 -0.267 -0.578 0.230 0.053 0.578 RESID 31 (K): -1.755 -0.098 0.109 0.648 0.016 -1.160 RESID 32 (L): -0.729 -0.100 0.226 -0.469 -0.620 -0.030 RESID 33 (Q): 0.078 -0.130 -1.880 -0.844 -1.125 0.112 RESID 34 (G): 2.175 ----- -1.336 -0.224 ----- 0.544 RESID 35 (V): -1.795 -0.014 -0.058 0.104 -1.217 -0.174 RESID 36 (V): 5.543 -0.165 0.650 0.254 0.983 0.227 RESID 37 (R): 3.214 0.150 -0.108 0.436 0.981 0.151 RESID 38 (V): -0.954 0.201 -2.438 -0.251 -1.356 0.081 RESID 39 (K): -2.541 0.145 0.735 -0.002 0.770 -0.389 RESID 40 (V): 4.832 0.391 -1.540 -0.375 -1.688 1.507 RESID 41 (S): -1.298 0.053 0.210 -0.813 1.148 0.555 RESID 42 (L): 2.301 0.392 2.616 0.914 1.259 0.123 RESID 44 (N): -1.713 -0.057 -0.536 -0.176 -0.937 0.362 RESID 45 (Q): 2.709 -0.306 1.222 -0.322 -0.370 -0.099 RESID 46 (E): 0.267 0.946 0.033 0.478 1.393 0.045 RESID 47 (A): 2.595 0.444 -0.183 -1.124 0.236 0.254 RESID 48 (V): -0.950 0.005 1.460 1.367 -0.933 -0.045 RESID 49 (I): 1.067 0.408 -0.312 -0.120 0.722 0.015 RESID 50 (T): 1.124 0.713 0.499 -0.718 -0.528 0.192 RESID 51 (Y): 1.742 0.650 -1.023 -0.469 1.267 0.494 RESID 52 (Q): 2.597 0.448 1.408 0.034 ----- 0.589 RESID 53 (P): ----- ----- ----- -0.769 0.264 ----- RESID 54 (Y): -2.769 -0.072 0.433 -0.231 -1.285 -0.058 RESID 55 (L): -0.091 0.004 -1.118 0.137 2.443 0.651 RESID 56 (I): 4.227 0.056 -3.826 2.294 -0.887 0.470 RESID 57 (Q): -5.201 0.127 0.959 -2.127 0.513 -0.765 RESID 58 (P): ----- ----- ----- 0.493 -0.068 ----- RESID 59 (E): -1.762 -0.399 -0.808 1.312 -0.307 0.966 RESID 60 (D): -1.888 -0.356 0.171 -0.345 -0.037 -1.350 RESID 61 (L): 1.683 -0.464 -1.239 0.794 0.265 -0.289 RESID 62 (R): -1.926 0.774 -0.237 -0.530 -0.717 0.313 RESID 63 (D): 1.337 0.022 -0.235 0.283 -1.237 0.343 RESID 64 (H): -0.672 0.078 0.962 1.498 0.303 0.872 RESID 65 (V): 1.413 0.112 ----- 0.781 0.033 -0.077 RESID 66 (N): 4.210 0.494 3.385 0.206 -0.474 0.478 RESID 67 (D): 0.539 0.013 0.125 0.532 -0.251 0.672 RESID 68 (M): 0.613 0.022 -0.271 1.135 0.855 -0.114 RESID 69 (G): -0.965 ----- -0.538 -0.253 ----- 0.118 RESID 70 (F): -1.465 0.096 -1.933 0.416 0.655 -0.919 RESID 71 (E): -0.521 0.107 0.286 0.724 -0.586 -0.806 RESID 72 (A): 2.083 0.554 0.301 -0.881 0.774 0.897 RESID 73 (A): -3.598 -0.317 -0.015 0.598 0.770 0.313 RESID 74 (I): 0.309 0.130 -0.999 1.213 0.858 0.344 RESID 75 (K): 1.998 0.541 -1.223 -1.980 0.848 0.579 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 68 Average Difference: -0.358 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 71 Average Difference: -0.151 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 66 Average Difference: 0.046 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 70 Average Difference: 0.001 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 62 Average Difference: -0.215 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 68 Average Difference: -0.168 +/- 0.560 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 118.533 2.712 RESID 4 (M): HA 4.302 4.302 4.618 -0.316 RESID 4 (M): C 175.828 175.828 176.297 -0.469 RESID 4 (M): CA 56.414 56.414 55.642 0.772 RESID 4 (M): CB 32.361 32.361 33.004 -0.643 RESID 4 (M): H 8.363 8.363 8.105 0.258 RESID 5 (Q): N 121.670 121.670 118.640 3.030 RESID 5 (Q): HA 4.250 4.250 4.202 0.048 RESID 5 (Q): C 175.245 175.245 174.702 0.543 RESID 5 (Q): CA 56.500 56.500 56.277 0.223 RESID 5 (Q): CB 29.319 29.319 28.993 0.326 RESID 5 (Q): H 8.266 8.266 7.987 0.279 RESID 6 (E): N 120.500 120.500 117.495 3.005 RESID 6 (E): HA 4.777 4.777 4.258 0.519 RESID 6 (E): C 174.619 174.619 174.661 -0.042 RESID 6 (E): CA 55.039 55.039 54.898 0.141 RESID 6 (E): CB 32.664 32.664 30.900 1.764 RESID 6 (E): H 8.238 8.238 7.590 0.648 RESID 7 (A): N 125.790 125.790 126.649 -0.859 RESID 7 (A): HA 4.562 4.562 4.754 -0.192 RESID 7 (A): C 173.633 173.633 175.506 -1.873 RESID 7 (A): CA 50.270 50.270 50.835 -0.565 RESID 7 (A): CB 22.412 22.412 20.850 1.562 RESID 7 (A): H 8.838 8.838 8.202 0.636 RESID 8 (V): N 117.770 117.770 121.258 -3.488 RESID 8 (V): HA 5.366 5.366 5.181 0.185 RESID 8 (V): C 176.717 176.717 175.391 1.326 RESID 8 (V): CA 60.582 60.582 60.416 0.166 RESID 8 (V): CB 34.923 34.923 34.879 0.044 RESID 8 (V): H 8.340 8.340 8.394 -0.054 RESID 9 (V): N 128.140 128.140 125.934 2.206 RESID 9 (V): HA 4.825 4.825 4.487 0.338 RESID 9 (V): C 170.910 170.910 173.825 -2.915 RESID 9 (V): CA 59.121 59.121 59.723 -0.602 RESID 9 (V): CB 34.879 34.879 35.490 -0.611 RESID 9 (V): H 9.560 9.560 9.273 0.287 RESID 10 (K): N 126.441 126.441 127.975 -1.534 RESID 10 (K): HA 5.396 5.396 5.248 0.148 RESID 10 (K): C 175.078 175.078 175.074 0.004 RESID 10 (K): CA 54.395 54.395 54.140 0.255 RESID 10 (K): CB 34.184 34.184 33.663 0.521 RESID 10 (K): H 8.821 8.821 8.352 0.469 RESID 11 (L): N 119.930 119.930 123.228 -3.298 RESID 11 (L): HA 5.371 5.371 4.763 0.608 RESID 11 (L): C 177.801 177.801 175.648 2.153 RESID 11 (L): CA 51.903 51.903 53.979 -2.076 RESID 11 (L): CB 43.914 43.914 46.450 -2.536 RESID 11 (L): H 9.277 9.277 9.059 0.218 RESID 12 (R): N 125.200 125.200 121.239 3.961 RESID 12 (R): HA 4.904 4.904 4.512 0.392 RESID 12 (R): C 175.773 175.773 175.259 0.514 RESID 12 (R): CA 55.641 55.641 55.640 0.001 RESID 12 (R): CB 31.013 31.013 31.331 -0.318 RESID 12 (R): H 9.300 9.300 8.165 1.135 RESID 13 (V): N 126.780 126.780 127.423 -0.643 RESID 13 (V): HA 4.511 4.511 4.203 0.308 RESID 13 (V): C 174.564 174.564 175.666 -1.102 RESID 13 (V): CA 61.785 61.785 61.685 0.100 RESID 13 (V): CB 33.706 33.706 31.943 1.763 RESID 13 (V): H 8.110 8.110 8.296 -0.186 RESID 14 (E): N 126.510 126.510 125.847 0.663 RESID 14 (E): HA 4.665 4.665 4.464 0.201 RESID 14 (E): C 176.426 176.426 177.574 -1.148 RESID 14 (E): CA 55.383 55.383 56.310 -0.927 RESID 14 (E): CB 31.621 31.621 30.267 1.354 RESID 14 (E): H 9.100 9.100 8.861 0.239 RESID 15 (G): N 108.020 108.020 107.900 0.120 RESID 15 (G): C 175.884 175.884 174.056 1.828 RESID 15 (G): CA 44.900 44.900 45.057 -0.157 RESID 15 (G): H 8.680 8.680 8.045 0.635 RESID 16 (M): N 120.590 120.590 119.350 1.240 RESID 16 (M): HA 4.880 4.880 4.441 0.439 RESID 16 (M): C 177.342 177.342 175.851 1.491 RESID 16 (M): CA 56.672 56.672 57.111 -0.439 RESID 16 (M): H 9.033 9.033 7.836 1.197 RESID 17 (T): N 123.321 123.321 118.524 4.797 RESID 17 (T): C 176.231 176.231 173.869 2.362 RESID 17 (T): CA 57.114 57.114 62.542 -5.428 RESID 17 (T): H 8.591 8.591 8.489 0.102 RESID 18 (C): N 120.560 120.560 120.689 -0.129 RESID 18 (C): HA 5.060 5.060 4.755 0.305 RESID 18 (C): C 174.467 174.467 173.945 0.522 RESID 18 (C): CA 57.500 57.500 57.790 -0.290 RESID 18 (C): CB 30.996 30.996 30.474 0.521 RESID 18 (C): H 8.809 8.809 8.114 0.695 RESID 20 (S): N 123.434 123.434 118.150 5.284 RESID 20 (S): HA 4.461 4.461 4.488 -0.027 RESID 20 (S): C 177.009 177.009 175.819 1.190 RESID 20 (S): CA 62.214 62.214 58.575 3.639 RESID 20 (S): H 8.297 8.297 8.581 -0.284 RESID 21 (C): N 125.740 125.740 122.893 2.847 RESID 21 (C): HA 4.060 4.060 4.390 -0.330 RESID 21 (C): C 177.495 177.495 176.593 0.902 RESID 21 (C): CA 63.546 63.546 63.156 0.391 RESID 21 (C): CB 28.800 28.800 27.185 1.615 RESID 21 (C): H 7.861 7.861 7.871 -0.010 RESID 22 (V): N 118.130 118.130 118.255 -0.125 RESID 22 (V): HA 3.210 3.210 3.557 -0.347 RESID 22 (V): C 177.843 177.843 177.839 0.004 RESID 22 (V): CA 66.425 66.425 66.995 -0.570 RESID 22 (V): CB 31.534 31.534 31.395 0.139 RESID 22 (V): H 6.860 6.860 8.614 -1.754 RESID 23 (S): N 112.820 112.820 112.812 0.008 RESID 23 (S): HA 4.220 4.220 4.067 0.153 RESID 23 (S): C 178.162 178.162 176.526 1.636 RESID 23 (S): CA 61.398 61.398 62.067 -0.669 RESID 23 (S): CB 62.550 62.550 62.749 -0.199 RESID 23 (S): H 8.341 8.341 8.440 -0.099 RESID 24 (S): N 119.341 119.341 116.819 2.522 RESID 24 (S): HA 4.859 4.859 4.316 0.543 RESID 24 (S): C 176.856 176.856 176.779 0.077 RESID 24 (S): CA 61.570 61.570 61.102 0.468 RESID 24 (S): CB 62.506 62.506 62.968 -0.462 RESID 24 (S): H 8.286 8.286 7.454 0.832 RESID 25 (I): N 122.340 122.340 122.192 0.148 RESID 25 (I): HA 3.592 3.592 3.799 -0.207 RESID 25 (I): C 177.912 177.912 177.144 0.768 RESID 25 (I): CA 66.038 66.038 64.306 1.732 RESID 25 (I): CB 38.485 38.485 37.464 1.021 RESID 25 (I): H 8.057 8.057 7.733 0.324 RESID 26 (E): N 117.081 117.081 119.997 -2.916 RESID 26 (E): HA 3.555 3.555 4.033 -0.478 RESID 26 (E): C 178.523 178.523 179.101 -0.578 RESID 26 (E): CA 60.625 60.625 59.181 1.444 RESID 26 (E): CB 29.821 29.821 29.394 0.427 RESID 26 (E): H 8.504 8.504 7.755 0.749 RESID 27 (G): N 102.731 102.731 107.434 -4.703 RESID 27 (G): C 175.925 175.925 176.136 -0.211 RESID 27 (G): CA 46.833 46.833 46.779 0.054 RESID 27 (G): H 8.231 8.231 7.819 0.412 RESID 28 (K): N 119.316 119.316 121.131 -1.815 RESID 28 (K): HA 4.110 4.110 4.044 0.066 RESID 28 (K): CA 59.029 59.029 58.766 0.263 RESID 28 (K): CB 32.916 32.916 31.915 1.001 RESID 28 (K): H 7.640 7.640 7.523 0.117 RESID 29 (V): N 118.845 118.845 117.990 0.855 RESID 29 (V): HA 3.450 3.450 3.721 -0.271 RESID 29 (V): C 177.259 177.259 178.245 -0.986 RESID 29 (V): CA 65.737 65.737 66.135 -0.397 RESID 29 (V): CB 31.317 31.317 31.631 -0.315 RESID 29 (V): H 8.577 8.577 7.599 0.978 RESID 30 (R): N 115.480 115.480 117.032 -1.552 RESID 30 (R): HA 3.820 3.820 4.108 -0.288 RESID 30 (R): C 176.717 176.717 177.360 -0.643 RESID 30 (R): CA 58.648 58.648 58.365 0.283 RESID 30 (R): CB 30.101 30.101 30.182 -0.081 RESID 30 (R): H 8.083 8.083 7.599 0.484 RESID 31 (K): N 114.395 114.395 116.425 -2.030 RESID 31 (K): HA 4.191 4.191 4.269 -0.078 RESID 31 (K): C 176.870 176.870 177.004 -0.134 RESID 31 (K): CA 56.242 56.242 55.557 0.685 RESID 31 (K): CB 32.924 32.924 33.023 -0.099 RESID 31 (K): H 6.757 6.757 7.734 -0.977 RESID 32 (L): N 121.290 121.290 121.477 -0.187 RESID 32 (L): HA 4.095 4.095 4.159 -0.064 RESID 32 (L): C 177.398 177.398 177.136 0.262 RESID 32 (L): CA 54.653 54.653 54.309 0.344 RESID 32 (L): CB 41.308 41.308 41.980 -0.672 RESID 32 (L): H 7.386 7.386 7.745 -0.359 RESID 33 (Q): N 124.330 124.330 124.643 -0.313 RESID 33 (Q): HA 4.090 4.090 4.228 -0.138 RESID 33 (Q): C 175.661 175.661 177.141 -1.480 RESID 33 (Q): CA 56.895 56.895 57.748 -0.853 RESID 33 (Q): CB 28.077 28.077 29.045 -0.968 RESID 33 (Q): H 8.650 8.650 8.564 0.086 RESID 34 (G): N 109.990 109.990 107.833 2.157 RESID 34 (G): C 173.911 173.911 174.992 -1.081 RESID 34 (G): CA 45.544 45.544 45.185 0.359 RESID 34 (G): H 8.759 8.759 7.941 0.818 RESID 35 (V): N 119.540 119.540 121.270 -1.730 RESID 35 (V): HA 3.850 3.850 3.961 -0.111 RESID 35 (V): C 175.759 175.759 176.107 -0.348 RESID 35 (V): CA 63.803 63.803 63.958 -0.155 RESID 35 (V): CB 31.426 31.426 32.818 -1.392 RESID 35 (V): H 7.600 7.600 7.826 -0.226 RESID 36 (V): N 130.030 130.030 126.047 3.983 RESID 36 (V): HA 3.912 3.912 4.069 -0.157 RESID 36 (V): C 176.023 176.023 175.440 0.583 RESID 36 (V): CA 64.200 64.200 64.092 0.108 RESID 36 (V): CB 33.680 33.680 32.654 1.026 RESID 36 (V): H 9.141 9.141 9.062 0.079 RESID 37 (R): N 116.750 116.750 114.210 2.540 RESID 37 (R): HA 4.641 4.641 4.543 0.098 RESID 37 (R): C 173.230 173.230 173.361 -0.131 RESID 37 (R): CA 55.581 55.581 54.626 0.955 RESID 37 (R): CB 33.937 33.937 32.073 1.864 RESID 37 (R): H 7.859 7.859 7.500 0.359 RESID 38 (V): N 119.900 119.900 119.970 -0.070 RESID 38 (V): HA 4.979 4.979 4.498 0.481 RESID 38 (V): C 171.841 171.841 175.024 -3.183 RESID 38 (V): CA 59.637 59.637 60.384 -0.747 RESID 38 (V): CB 33.359 33.359 34.432 -1.073 RESID 38 (V): H 8.785 8.785 8.307 0.478 RESID 39 (K): N 126.750 126.750 129.616 -2.866 RESID 39 (K): HA 4.810 4.810 4.461 0.349 RESID 39 (K): C 175.634 175.634 175.955 -0.321 RESID 39 (K): CA 54.438 54.438 55.050 -0.612 RESID 39 (K): CB 35.357 35.357 33.221 2.136 RESID 39 (K): H 8.360 8.360 8.294 0.066 RESID 40 (V): N 131.410 131.410 121.662 9.748 RESID 40 (V): HA 4.787 4.787 3.799 0.988 RESID 40 (V): C 173.522 173.522 175.017 -1.495 RESID 40 (V): CA 60.968 60.968 63.996 -3.028 RESID 40 (V): CB 32.403 32.403 31.964 0.439 RESID 40 (V): H 10.183 10.183 7.935 2.248 RESID 41 (S): N 120.470 120.470 123.111 -2.641 RESID 41 (S): HA 4.852 4.852 4.685 0.167 RESID 41 (S): C 175.217 175.217 174.026 1.191 RESID 41 (S): CA 55.039 55.039 56.220 -1.181 RESID 41 (S): CB 64.710 64.710 63.787 0.923 RESID 41 (S): H 8.868 8.868 8.101 0.767 RESID 42 (L): N 130.390 130.390 130.078 0.312 RESID 42 (L): HA 4.810 4.810 4.260 0.550 RESID 42 (L): C 179.982 179.982 178.297 1.685 RESID 42 (L): CA 57.875 57.875 57.479 0.396 RESID 42 (L): CB 42.030 42.030 42.159 -0.129 RESID 42 (L): H 8.998 8.998 9.061 -0.063 RESID 44 (N): N 116.079 116.079 117.999 -1.920 RESID 44 (N): HA 4.844 4.844 4.872 -0.028 RESID 44 (N): C 173.786 173.786 174.125 -0.339 RESID 44 (N): CA 52.290 52.290 52.331 -0.041 RESID 44 (N): CB 38.180 38.180 38.746 -0.566 RESID 44 (N): H 7.812 7.812 7.659 0.153 RESID 45 (Q): N 117.658 117.658 114.310 3.348 RESID 45 (Q): HA 3.601 3.601 3.927 -0.326 RESID 45 (Q): C 175.314 175.314 174.102 1.212 RESID 45 (Q): CA 56.930 56.930 57.094 -0.164 RESID 45 (Q): CB 26.061 26.061 26.343 -0.282 RESID 45 (Q): H 7.679 7.679 7.480 0.199 RESID 46 (E): N 116.510 116.510 116.272 0.238 RESID 46 (E): HA 5.694 5.694 4.899 0.795 RESID 46 (E): C 173.869 173.869 173.923 -0.054 RESID 46 (E): CA 54.395 54.395 53.981 0.414 RESID 46 (E): CB 35.531 35.531 34.159 1.372 RESID 46 (E): H 7.780 7.780 7.872 -0.092 RESID 47 (A): N 124.870 124.870 124.093 0.777 RESID 47 (A): HA 5.107 5.107 4.781 0.326 RESID 47 (A): C 174.758 174.758 175.127 -0.369 RESID 47 (A): CA 49.798 49.798 50.647 -0.849 RESID 47 (A): CB 22.076 22.076 20.975 1.101 RESID 47 (A): H 9.170 9.170 8.880 0.290 RESID 48 (V): N 123.890 123.890 125.324 -1.434 RESID 48 (V): HA 4.572 4.572 4.543 0.029 RESID 48 (V): C 176.217 176.217 174.972 1.245 RESID 48 (V): CA 62.644 62.644 61.691 0.953 RESID 48 (V): CB 32.533 32.533 33.637 -1.104 RESID 48 (V): H 8.930 8.930 8.724 0.206 RESID 49 (I): N 129.890 129.890 129.824 0.066 RESID 49 (I): HA 4.840 4.840 4.473 0.367 RESID 49 (I): C 174.619 174.619 174.927 -0.308 RESID 49 (I): CA 60.410 60.410 60.539 -0.129 RESID 49 (I): CB 40.917 40.917 40.180 0.737 RESID 49 (I): H 9.340 9.340 9.334 0.006 RESID 50 (T): N 125.910 125.910 124.897 1.013 RESID 50 (T): HA 5.486 5.486 4.773 0.713 RESID 50 (T): C 174.286 174.286 173.654 0.632 RESID 50 (T): CA 61.871 61.871 62.729 -0.858 RESID 50 (T): CB 68.762 68.762 69.440 -0.678 RESID 50 (T): H 9.225 9.225 8.539 0.686 RESID 51 (Y): N 127.720 127.720 125.795 1.925 RESID 51 (Y): HA 5.665 5.665 5.027 0.638 RESID 51 (Y): C 171.758 171.758 172.651 -0.893 RESID 51 (Y): CA 55.125 55.125 55.200 -0.075 RESID 51 (Y): CB 41.544 41.544 41.316 0.228 RESID 51 (Y): H 9.846 9.846 9.386 0.460 RESID 52 (Q): N 120.470 120.470 118.105 2.365 RESID 52 (Q): HA 5.023 5.023 4.584 0.439 RESID 52 (Q): C 175.286 175.286 174.205 1.081 RESID 52 (Q): CA 51.989 51.989 50.887 1.102 RESID 52 (Q): H 9.072 9.072 8.490 0.582 RESID 53 (P): CA 63.718 63.718 64.750 -1.032 RESID 53 (P): CB 32.403 32.403 31.996 0.407 RESID 54 (Y): N 114.650 114.650 116.816 -2.166 RESID 54 (Y): HA 4.401 4.401 4.471 -0.070 RESID 54 (Y): C 175.689 175.689 175.052 0.637 RESID 54 (Y): CA 58.734 58.734 59.394 -0.660 RESID 54 (Y): CB 37.572 37.572 39.028 -1.456 RESID 54 (Y): H 8.158 8.158 8.297 -0.139 RESID 55 (L): N 117.788 117.788 117.713 0.075 RESID 55 (L): HA 4.412 4.412 4.435 -0.023 RESID 55 (L): C 175.786 175.786 176.844 -1.058 RESID 55 (L): CA 55.039 55.039 54.935 0.104 RESID 55 (L): CB 45.869 45.869 43.455 2.414 RESID 55 (L): H 7.968 7.968 7.338 0.630 RESID 56 (I): N 121.565 121.565 117.479 4.086 RESID 56 (I): HA 4.421 4.421 4.397 0.024 RESID 56 (I): C 170.396 170.396 174.166 -3.770 RESID 56 (I): CA 61.355 61.355 58.922 2.433 RESID 56 (I): CB 40.787 40.787 41.854 -1.067 RESID 56 (I): H 8.211 8.211 7.820 0.391 RESID 57 (Q): N 119.400 119.400 124.705 -5.305 RESID 57 (Q): HA 4.993 4.993 4.862 0.131 RESID 57 (Q): C 175.911 175.911 174.774 1.137 RESID 57 (Q): CA 52.247 52.247 54.837 -2.590 RESID 57 (Q): CB 29.884 29.884 29.390 0.494 RESID 57 (Q): H 7.953 7.953 8.683 -0.730 RESID 58 (P): CA 66.080 66.080 65.502 0.578 RESID 58 (P): CB 31.800 31.800 31.955 -0.155 RESID 59 (E): N 116.700 116.700 118.313 -1.613 RESID 59 (E): HA 3.577 3.577 3.974 -0.397 RESID 59 (E): C 177.634 177.634 178.371 -0.737 RESID 59 (E): CA 61.355 61.355 59.882 1.473 RESID 59 (E): CB 28.407 28.407 28.808 -0.401 RESID 59 (E): H 9.588 9.588 8.609 0.979 RESID 60 (D): N 116.670 116.670 118.419 -1.749 RESID 60 (D): HA 4.271 4.271 4.460 -0.189 RESID 60 (D): C 178.898 178.898 178.725 0.173 RESID 60 (D): CA 56.887 56.887 56.926 -0.039 RESID 60 (D): CB 40.726 40.726 40.600 0.126 RESID 60 (D): H 6.994 6.994 8.235 -1.241 RESID 61 (L): N 120.023 120.023 118.510 1.513 RESID 61 (L): HA 3.759 3.759 4.190 -0.431 RESID 61 (L): C 177.009 177.009 178.292 -1.283 RESID 61 (L): CA 58.219 58.219 57.374 0.845 RESID 61 (L): CB 41.565 41.565 41.186 0.379 RESID 61 (L): H 7.220 7.220 7.471 -0.251 RESID 62 (R): N 117.758 117.758 119.406 -1.648 RESID 62 (R): HA 4.710 4.710 3.829 0.881 RESID 62 (R): C 177.676 177.676 178.186 -0.510 RESID 62 (R): CA 59.422 59.422 59.824 -0.402 RESID 62 (R): CB 28.971 28.971 29.601 -0.630 RESID 62 (R): H 8.034 8.034 7.672 0.362 RESID 63 (D): N 119.490 119.490 117.668 1.822 RESID 63 (D): HA 4.388 4.388 4.429 -0.041 RESID 63 (D): C 178.190 178.190 178.146 0.044 RESID 63 (D): CA 57.660 57.660 57.020 0.640 RESID 63 (D): CB 39.093 39.093 40.816 -1.723 RESID 63 (D): H 8.187 8.187 7.746 0.441 RESID 64 (H): N 119.289 119.289 119.824 -0.535 RESID 64 (H): HA 4.359 4.359 4.297 0.062 RESID 64 (H): C 178.607 178.607 177.527 1.080 RESID 64 (H): CA 60.324 60.324 58.935 1.389 RESID 64 (H): CB 30.400 30.400 29.459 0.941 RESID 64 (H): H 8.250 8.250 7.513 0.737 RESID 65 (V): N 119.590 119.590 117.969 1.621 RESID 65 (V): HA 3.722 3.722 3.374 0.348 RESID 65 (V): CA 66.940 66.940 66.206 0.734 RESID 65 (V): CB 31.813 31.813 30.544 1.268 RESID 65 (V): H 7.638 7.638 7.701 -0.063 RESID 66 (N): N 121.680 121.680 118.022 3.658 RESID 66 (N): HA 5.150 5.150 4.446 0.704 RESID 66 (N): C 180.454 180.454 177.406 3.048 RESID 66 (N): CA 55.683 55.683 56.065 -0.382 RESID 66 (N): CB 37.986 37.986 38.133 -0.147 RESID 66 (N): H 8.461 8.461 7.712 0.749 RESID 67 (D): N 120.750 120.750 120.206 0.544 RESID 67 (D): HA 4.440 4.440 4.479 -0.039 RESID 67 (D): C 177.537 177.537 177.520 0.017 RESID 67 (D): CA 56.628 56.628 55.976 0.652 RESID 67 (D): CB 40.483 40.483 40.641 -0.157 RESID 67 (D): H 8.385 8.385 7.926 0.459 RESID 68 (M): N 116.510 116.510 115.644 0.866 RESID 68 (M): HA 4.287 4.287 4.374 -0.087 RESID 68 (M): C 176.064 176.064 177.292 -1.228 RESID 68 (M): CA 56.672 56.672 56.608 0.064 RESID 68 (M): CB 33.933 33.933 33.228 0.705 RESID 68 (M): H 7.680 7.680 7.372 0.308 RESID 69 (G): N 105.290 105.290 106.008 -0.718 RESID 69 (G): C 173.640 173.640 173.956 -0.316 RESID 69 (G): CA 44.756 44.756 45.082 -0.326 RESID 69 (G): H 8.049 8.049 8.066 -0.017 RESID 70 (F): N 118.850 118.850 118.294 0.556 RESID 70 (F): HA 4.736 4.736 4.657 0.079 RESID 70 (F): C 172.772 172.772 175.270 -2.498 RESID 70 (F): CA 56.859 56.859 55.982 0.877 RESID 70 (F): CB 40.570 40.570 40.817 -0.247 RESID 70 (F): H 6.689 6.689 7.494 -0.805 RESID 71 (E): N 118.550 118.550 119.978 -1.428 RESID 71 (E): HA 4.710 4.710 4.401 0.309 RESID 71 (E): C 175.370 175.370 175.608 -0.238 RESID 71 (E): CA 55.899 55.899 54.889 1.010 RESID 71 (E): CB 30.709 30.709 29.934 0.775 RESID 71 (E): H 8.030 8.030 8.973 -0.943 RESID 72 (A): N 129.745 129.745 121.801 7.944 RESID 72 (A): HA 5.916 5.916 4.439 1.477 RESID 72 (A): C 176.245 176.245 176.799 -0.554 RESID 72 (A): CA 49.669 49.669 52.846 -3.177 RESID 72 (A): CB 22.495 22.495 19.475 3.020 RESID 72 (A): H 9.580 9.580 7.785 1.796 RESID 73 (A): N 121.581 121.581 125.569 -3.988 RESID 73 (A): HA 4.521 4.521 4.793 -0.272 RESID 73 (A): C 176.162 176.162 176.136 0.026 RESID 73 (A): CA 50.743 50.743 50.355 0.388 RESID 73 (A): CB 22.629 22.629 22.673 -0.044 RESID 73 (A): H 8.633 8.633 7.880 0.753 RESID 74 (I): N 123.360 123.360 121.964 1.396 RESID 74 (I): HA 3.994 3.994 3.786 0.208 RESID 74 (I): C 176.217 176.217 176.673 -0.456 RESID 74 (I): CA 63.331 63.331 62.490 0.841 RESID 74 (I): CB 38.311 38.311 37.264 1.047 RESID 74 (I): H 8.962 8.962 8.559 0.403 RESID 75 (K): N 130.310 130.310 130.056 0.254 RESID 75 (K): HA 4.553 4.553 4.076 0.477 RESID 75 (K): C 175.217 175.217 176.522 -1.305 RESID 75 (K): CA 56.457 56.457 58.145 -1.688 RESID 75 (K): CB 33.272 33.272 32.851 0.421 RESID 75 (K): H 8.842 8.842 8.787 0.055 N HA C CA CB H RESID 5 (Q): 3.030 0.048 0.543 0.223 0.326 0.279 RESID 6 (E): 3.005 0.519 -0.042 0.141 1.764 0.648 RESID 7 (A): -0.859 -0.192 -1.873 -0.565 1.562 0.636 RESID 8 (V): -3.488 0.185 1.326 0.166 0.044 -0.054 RESID 9 (V): 2.206 0.338 -2.915 -0.602 -0.611 0.287 RESID 10 (K): -1.534 0.148 0.004 0.255 0.521 0.469 RESID 11 (L): -3.298 0.608 2.153 -2.076 -2.536 0.218 RESID 12 (R): 3.961 0.392 0.514 0.001 -0.318 1.135 RESID 13 (V): -0.643 0.308 -1.102 0.100 1.763 -0.186 RESID 14 (E): 0.663 0.201 -1.148 -0.927 1.354 0.239 RESID 15 (G): 0.120 ----- 1.828 -0.157 ----- 0.635 RESID 16 (M): 1.240 0.439 1.491 -0.439 ----- 1.197 RESID 17 (T): 4.797 ----- 2.362 -5.428 ----- 0.102 RESID 18 (C): -0.129 0.305 0.522 -0.290 0.521 0.695 RESID 20 (S): 5.284 -0.027 1.190 3.639 ----- -0.284 RESID 21 (C): 2.847 -0.330 0.902 0.391 1.615 -0.010 RESID 22 (V): -0.125 -0.347 0.004 -0.570 0.139 -1.754 RESID 23 (S): 0.008 0.153 1.636 -0.669 -0.199 -0.099 RESID 24 (S): 2.522 0.543 0.077 0.468 -0.462 0.832 RESID 25 (I): 0.148 -0.207 0.768 1.732 1.021 0.324 RESID 26 (E): -2.916 -0.478 -0.578 1.444 0.427 0.749 RESID 27 (G): -4.703 ----- -0.211 0.054 ----- 0.412 RESID 28 (K): -1.815 0.066 ----- 0.263 1.001 0.117 RESID 29 (V): 0.855 -0.271 -0.986 -0.397 -0.315 0.978 RESID 30 (R): -1.552 -0.288 -0.643 0.283 -0.081 0.484 RESID 31 (K): -2.030 -0.078 -0.134 0.685 -0.099 -0.977 RESID 32 (L): -0.187 -0.064 0.262 0.344 -0.672 -0.359 RESID 33 (Q): -0.313 -0.138 -1.480 -0.853 -0.968 0.086 RESID 34 (G): 2.157 ----- -1.081 0.359 ----- 0.818 RESID 35 (V): -1.730 -0.111 -0.348 -0.155 -1.392 -0.226 RESID 36 (V): 3.983 -0.157 0.583 0.108 1.026 0.079 RESID 37 (R): 2.540 0.098 -0.131 0.955 1.864 0.359 RESID 38 (V): -0.070 0.481 -3.183 -0.747 -1.073 0.478 RESID 39 (K): -2.866 0.349 -0.321 -0.612 2.136 0.066 RESID 40 (V): 9.748 0.988 -1.495 -3.028 0.439 2.248 RESID 41 (S): -2.641 0.167 1.191 -1.181 0.923 0.767 RESID 42 (L): 0.312 0.550 1.685 0.396 -0.129 -0.063 RESID 44 (N): -1.920 -0.028 -0.339 -0.041 -0.566 0.153 RESID 45 (Q): 3.348 -0.326 1.212 -0.164 -0.282 0.199 RESID 46 (E): 0.238 0.795 -0.054 0.414 1.372 -0.092 RESID 47 (A): 0.777 0.326 -0.369 -0.849 1.101 0.290 RESID 48 (V): -1.434 0.029 1.245 0.953 -1.104 0.206 RESID 49 (I): 0.066 0.367 -0.308 -0.129 0.737 0.006 RESID 50 (T): 1.013 0.713 0.632 -0.858 -0.678 0.686 RESID 51 (Y): 1.925 0.638 -0.893 -0.075 0.228 0.460 RESID 52 (Q): 2.365 0.439 1.081 1.102 ----- 0.582 RESID 53 (P): ----- ----- ----- -1.032 0.407 ----- RESID 54 (Y): -2.166 -0.070 0.637 -0.660 -1.456 -0.139 RESID 55 (L): 0.075 -0.023 -1.058 0.104 2.414 0.630 RESID 56 (I): 4.086 0.024 -3.770 2.433 -1.067 0.391 RESID 57 (Q): -5.305 0.131 1.137 -2.590 0.494 -0.730 RESID 58 (P): ----- ----- ----- 0.578 -0.155 ----- RESID 59 (E): -1.613 -0.397 -0.737 1.473 -0.401 0.979 RESID 60 (D): -1.749 -0.189 0.173 -0.039 0.126 -1.241 RESID 61 (L): 1.513 -0.431 -1.283 0.845 0.379 -0.251 RESID 62 (R): -1.648 0.881 -0.510 -0.402 -0.630 0.362 RESID 63 (D): 1.822 -0.041 0.044 0.640 -1.723 0.441 RESID 64 (H): -0.535 0.062 1.080 1.389 0.941 0.737 RESID 65 (V): 1.621 0.348 ----- 0.734 1.268 -0.063 RESID 66 (N): 3.658 0.704 3.048 -0.382 -0.147 0.749 RESID 67 (D): 0.544 -0.039 0.017 0.652 -0.157 0.459 RESID 68 (M): 0.866 -0.087 -1.228 0.064 0.705 0.308 RESID 69 (G): -0.718 ----- -0.316 -0.326 ----- -0.017 RESID 70 (F): 0.556 0.079 -2.498 0.877 -0.247 -0.805 RESID 71 (E): -1.428 0.309 -0.238 1.010 0.775 -0.943 RESID 72 (A): 7.944 1.477 -0.554 -3.177 3.020 1.796 RESID 73 (A): -3.988 -0.272 0.026 0.388 -0.044 0.753 RESID 74 (I): 1.396 0.208 -0.456 0.841 1.047 0.403 RESID 75 (K): 0.254 0.477 -1.305 -1.688 0.421 0.055 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 68 Average Difference: -0.482 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 71 Average Difference: -0.161 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 66 Average Difference: 0.071 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 70 Average Difference: 0.055 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 62 Average Difference: -0.254 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 68 Average Difference: -0.264 +/- 0.625 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 120.983 0.262 RESID 4 (M): HA 4.302 4.302 4.475 -0.173 RESID 4 (M): C 175.828 175.828 176.578 -0.750 RESID 4 (M): CA 56.414 56.414 55.899 0.515 RESID 4 (M): CB 32.361 32.361 32.587 -0.226 RESID 4 (M): H 8.363 8.363 8.108 0.255 RESID 5 (Q): N 121.670 121.670 121.637 0.033 RESID 5 (Q): HA 4.250 4.250 4.316 -0.066 RESID 5 (Q): C 175.245 175.245 175.703 -0.458 RESID 5 (Q): CA 56.500 56.500 56.151 0.349 RESID 5 (Q): CB 29.319 29.319 29.399 -0.080 RESID 5 (Q): H 8.266 8.266 8.598 -0.332 RESID 6 (E): N 120.500 120.500 119.042 1.458 RESID 6 (E): HA 4.777 4.777 4.150 0.627 RESID 6 (E): C 174.619 174.619 175.281 -0.662 RESID 6 (E): CA 55.039 55.039 56.902 -1.863 RESID 6 (E): CB 32.664 32.664 29.763 2.901 RESID 6 (E): H 8.238 8.238 7.832 0.406 RESID 7 (A): N 125.790 125.790 127.089 -1.299 RESID 7 (A): HA 4.562 4.562 4.747 -0.185 RESID 7 (A): C 173.633 173.633 175.079 -1.446 RESID 7 (A): CA 50.270 50.270 50.709 -0.439 RESID 7 (A): CB 22.412 22.412 21.691 0.722 RESID 7 (A): H 8.838 8.838 8.182 0.656 RESID 8 (V): N 117.770 117.770 122.320 -4.550 RESID 8 (V): HA 5.366 5.366 4.991 0.375 RESID 8 (V): C 176.717 176.717 174.615 2.102 RESID 8 (V): CA 60.582 60.582 60.599 -0.017 RESID 8 (V): CB 34.923 34.923 34.471 0.452 RESID 8 (V): H 8.340 8.340 8.407 -0.067 RESID 9 (V): N 128.140 128.140 127.020 1.120 RESID 9 (V): HA 4.825 4.825 4.587 0.238 RESID 9 (V): C 170.910 170.910 173.635 -2.725 RESID 9 (V): CA 59.121 59.121 59.645 -0.524 RESID 9 (V): CB 34.879 34.879 35.908 -1.029 RESID 9 (V): H 9.560 9.560 8.495 1.065 RESID 10 (K): N 126.441 126.441 126.676 -0.235 RESID 10 (K): HA 5.396 5.396 4.892 0.504 RESID 10 (K): C 175.078 175.078 174.934 0.144 RESID 10 (K): CA 54.395 54.395 54.886 -0.491 RESID 10 (K): CB 34.184 34.184 33.694 0.490 RESID 10 (K): H 8.821 8.821 8.304 0.517 RESID 11 (L): N 119.930 119.930 124.087 -4.157 RESID 11 (L): HA 5.371 5.371 4.983 0.388 RESID 11 (L): C 177.801 177.801 176.025 1.776 RESID 11 (L): CA 51.903 51.903 53.917 -2.014 RESID 11 (L): CB 43.914 43.914 45.702 -1.788 RESID 11 (L): H 9.277 9.277 9.155 0.122 RESID 12 (R): N 125.200 125.200 122.632 2.568 RESID 12 (R): HA 4.904 4.904 4.319 0.585 RESID 12 (R): C 175.773 175.773 175.329 0.444 RESID 12 (R): CA 55.641 55.641 56.185 -0.544 RESID 12 (R): CB 31.013 31.013 31.092 -0.079 RESID 12 (R): H 9.300 9.300 8.752 0.548 RESID 13 (V): N 126.780 126.780 125.665 1.115 RESID 13 (V): HA 4.511 4.511 4.446 0.065 RESID 13 (V): C 174.564 174.564 176.164 -1.600 RESID 13 (V): CA 61.785 61.785 62.433 -0.648 RESID 13 (V): CB 33.706 33.706 32.480 1.226 RESID 13 (V): H 8.110 8.110 8.012 0.098 RESID 14 (E): N 126.510 126.510 126.988 -0.478 RESID 14 (E): HA 4.665 4.665 4.434 0.231 RESID 14 (E): C 176.426 176.426 176.938 -0.512 RESID 14 (E): CA 55.383 55.383 56.088 -0.705 RESID 14 (E): CB 31.621 31.621 30.572 1.049 RESID 14 (E): H 9.100 9.100 8.797 0.303 RESID 15 (G): N 108.020 108.020 107.936 0.084 RESID 15 (G): C 175.884 175.884 174.425 1.459 RESID 15 (G): CA 44.900 44.900 44.653 0.247 RESID 15 (G): H 8.680 8.680 8.034 0.646 RESID 16 (M): N 120.590 120.590 119.068 1.522 RESID 16 (M): HA 4.880 4.880 4.053 0.827 RESID 16 (M): C 177.342 177.342 175.627 1.715 RESID 16 (M): CA 56.672 56.672 56.491 0.181 RESID 16 (M): H 9.033 9.033 7.847 1.186 RESID 17 (T): N 123.321 123.321 116.318 7.003 RESID 17 (T): C 176.231 176.231 175.105 1.126 RESID 17 (T): CA 57.114 57.114 60.625 -3.511 RESID 17 (T): H 8.591 8.591 8.061 0.530 RESID 18 (C): N 120.560 120.560 120.971 -0.411 RESID 18 (C): HA 5.060 5.060 4.166 0.894 RESID 18 (C): C 174.467 174.467 175.152 -0.685 RESID 18 (C): CA 57.500 57.500 60.284 -2.784 RESID 18 (C): CB 30.996 30.996 27.705 3.291 RESID 18 (C): H 8.809 8.809 8.506 0.303 RESID 20 (S): N 123.434 123.434 115.235 8.199 RESID 20 (S): HA 4.461 4.461 4.675 -0.214 RESID 20 (S): C 177.009 177.009 174.842 2.167 RESID 20 (S): CA 62.214 62.214 57.308 4.906 RESID 20 (S): H 8.297 8.297 8.733 -0.436 RESID 21 (C): N 125.740 125.740 121.948 3.792 RESID 21 (C): HA 4.060 4.060 4.186 -0.126 RESID 21 (C): C 177.495 177.495 175.878 1.617 RESID 21 (C): CA 63.546 63.546 62.077 1.469 RESID 21 (C): CB 28.800 28.800 27.077 1.723 RESID 21 (C): H 7.861 7.861 8.153 -0.292 RESID 22 (V): N 118.130 118.130 120.579 -2.449 RESID 22 (V): HA 3.210 3.210 3.554 -0.344 RESID 22 (V): C 177.843 177.843 178.024 -0.181 RESID 22 (V): CA 66.425 66.425 66.805 -0.380 RESID 22 (V): CB 31.534 31.534 31.278 0.256 RESID 22 (V): H 6.860 6.860 7.854 -0.994 RESID 23 (S): N 112.820 112.820 114.309 -1.489 RESID 23 (S): HA 4.220 4.220 4.179 0.041 RESID 23 (S): C 178.162 178.162 176.818 1.344 RESID 23 (S): CA 61.398 61.398 61.850 -0.452 RESID 23 (S): CB 62.550 62.550 62.624 -0.074 RESID 23 (S): H 8.341 8.341 7.807 0.534 RESID 24 (S): N 119.341 119.341 117.991 1.350 RESID 24 (S): HA 4.859 4.859 4.327 0.532 RESID 24 (S): C 176.856 176.856 176.664 0.192 RESID 24 (S): CA 61.570 61.570 61.174 0.396 RESID 24 (S): CB 62.506 62.506 63.009 -0.503 RESID 24 (S): H 8.286 8.286 7.412 0.874 RESID 25 (I): N 122.340 122.340 122.265 0.075 RESID 25 (I): HA 3.592 3.592 3.683 -0.091 RESID 25 (I): C 177.912 177.912 177.566 0.346 RESID 25 (I): CA 66.038 66.038 65.381 0.657 RESID 25 (I): CB 38.485 38.485 37.784 0.701 RESID 25 (I): H 8.057 8.057 8.219 -0.162 RESID 26 (E): N 117.081 117.081 120.109 -3.028 RESID 26 (E): HA 3.555 3.555 3.983 -0.428 RESID 26 (E): C 178.523 178.523 179.388 -0.865 RESID 26 (E): CA 60.625 60.625 59.530 1.095 RESID 26 (E): CB 29.821 29.821 29.511 0.310 RESID 26 (E): H 8.504 8.504 8.216 0.288 RESID 27 (G): N 102.731 102.731 106.471 -3.740 RESID 27 (G): C 175.925 175.925 176.091 -0.166 RESID 27 (G): CA 46.833 46.833 46.750 0.083 RESID 27 (G): H 8.231 8.231 7.896 0.335 RESID 28 (K): N 119.316 119.316 121.701 -2.385 RESID 28 (K): HA 4.110 4.110 4.158 -0.048 RESID 28 (K): CA 59.029 59.029 58.954 0.075 RESID 28 (K): CB 32.916 32.916 32.152 0.764 RESID 28 (K): H 7.640 7.640 7.409 0.231 RESID 29 (V): N 118.845 118.845 119.621 -0.776 RESID 29 (V): HA 3.450 3.450 3.746 -0.296 RESID 29 (V): C 177.259 177.259 178.472 -1.213 RESID 29 (V): CA 65.737 65.737 66.436 -0.699 RESID 29 (V): CB 31.317 31.317 31.255 0.062 RESID 29 (V): H 8.577 8.577 7.726 0.851 RESID 30 (R): N 115.480 115.480 118.281 -2.801 RESID 30 (R): HA 3.820 3.820 4.039 -0.219 RESID 30 (R): C 176.717 176.717 177.357 -0.640 RESID 30 (R): CA 58.648 58.648 58.775 -0.127 RESID 30 (R): CB 30.101 30.101 30.013 0.088 RESID 30 (R): H 8.083 8.083 7.510 0.573 RESID 31 (K): N 114.395 114.395 115.464 -1.069 RESID 31 (K): HA 4.191 4.191 4.274 -0.083 RESID 31 (K): C 176.870 176.870 176.801 0.069 RESID 31 (K): CA 56.242 56.242 55.614 0.628 RESID 31 (K): CB 32.924 32.924 33.034 -0.110 RESID 31 (K): H 6.757 6.757 7.839 -1.082 RESID 32 (L): N 121.290 121.290 122.039 -0.749 RESID 32 (L): HA 4.095 4.095 4.191 -0.096 RESID 32 (L): C 177.398 177.398 177.022 0.376 RESID 32 (L): CA 54.653 54.653 55.016 -0.362 RESID 32 (L): CB 41.308 41.308 42.012 -0.704 RESID 32 (L): H 7.386 7.386 7.608 -0.222 RESID 33 (Q): N 124.330 124.330 123.849 0.481 RESID 33 (Q): HA 4.090 4.090 4.191 -0.101 RESID 33 (Q): C 175.661 175.661 177.616 -1.955 RESID 33 (Q): CA 56.895 56.895 57.852 -0.958 RESID 33 (Q): CB 28.077 28.077 29.136 -1.059 RESID 33 (Q): H 8.650 8.650 8.504 0.146 RESID 34 (G): N 109.990 109.990 108.082 1.908 RESID 34 (G): C 173.911 173.911 175.098 -1.187 RESID 34 (G): CA 45.544 45.544 45.711 -0.167 RESID 34 (G): H 8.759 8.759 8.146 0.613 RESID 35 (V): N 119.540 119.540 121.107 -1.567 RESID 35 (V): HA 3.850 3.850 3.948 -0.098 RESID 35 (V): C 175.759 175.759 175.815 -0.056 RESID 35 (V): CA 63.803 63.803 63.738 0.065 RESID 35 (V): CB 31.426 31.426 32.657 -1.231 RESID 35 (V): H 7.600 7.600 7.806 -0.206 RESID 36 (V): N 130.030 130.030 125.878 4.152 RESID 36 (V): HA 3.912 3.912 4.100 -0.188 RESID 36 (V): C 176.023 176.023 175.741 0.282 RESID 36 (V): CA 64.200 64.200 63.815 0.385 RESID 36 (V): CB 33.680 33.680 32.627 1.054 RESID 36 (V): H 9.141 9.141 8.638 0.503 RESID 37 (R): N 116.750 116.750 115.783 0.967 RESID 37 (R): HA 4.641 4.641 4.616 0.025 RESID 37 (R): C 173.230 173.230 173.346 -0.116 RESID 37 (R): CA 55.581 55.581 55.410 0.171 RESID 37 (R): CB 33.937 33.937 34.981 -1.044 RESID 37 (R): H 7.859 7.859 7.677 0.182 RESID 38 (V): N 119.900 119.900 121.729 -1.829 RESID 38 (V): HA 4.979 4.979 4.672 0.307 RESID 38 (V): C 171.841 171.841 173.904 -2.063 RESID 38 (V): CA 59.637 59.637 60.637 -1.000 RESID 38 (V): CB 33.359 33.359 34.290 -0.931 RESID 38 (V): H 8.785 8.785 8.562 0.223 RESID 39 (K): N 126.750 126.750 129.875 -3.125 RESID 39 (K): HA 4.810 4.810 4.714 0.096 RESID 39 (K): C 175.634 175.634 174.503 1.131 RESID 39 (K): CA 54.438 54.438 54.885 -0.447 RESID 39 (K): CB 35.357 35.357 34.749 0.608 RESID 39 (K): H 8.360 8.360 8.758 -0.398 RESID 40 (V): N 131.410 131.410 125.567 5.843 RESID 40 (V): HA 4.787 4.787 4.269 0.518 RESID 40 (V): C 173.522 173.522 175.066 -1.544 RESID 40 (V): CA 60.968 60.968 61.556 -0.588 RESID 40 (V): CB 32.403 32.403 33.741 -1.338 RESID 40 (V): H 10.183 10.183 8.611 1.572 RESID 41 (S): N 120.470 120.470 121.221 -0.751 RESID 41 (S): HA 4.852 4.852 4.898 -0.046 RESID 41 (S): C 175.217 175.217 175.218 -0.001 RESID 41 (S): CA 55.039 55.039 55.783 -0.744 RESID 41 (S): CB 64.710 64.710 63.446 1.264 RESID 41 (S): H 8.868 8.868 8.120 0.748 RESID 42 (L): N 130.390 130.390 126.810 3.580 RESID 42 (L): HA 4.810 4.810 4.645 0.165 RESID 42 (L): C 179.982 179.982 177.713 2.269 RESID 42 (L): CA 57.875 57.875 56.735 1.140 RESID 42 (L): CB 42.030 42.030 41.928 0.102 RESID 42 (L): H 8.998 8.998 8.833 0.165 RESID 44 (N): N 116.079 116.079 117.791 -1.712 RESID 44 (N): HA 4.844 4.844 4.807 0.037 RESID 44 (N): C 173.786 173.786 174.595 -0.809 RESID 44 (N): CA 52.290 52.290 52.769 -0.479 RESID 44 (N): CB 38.180 38.180 39.158 -0.978 RESID 44 (N): H 7.812 7.812 7.492 0.320 RESID 45 (Q): N 117.658 117.658 115.046 2.612 RESID 45 (Q): HA 3.601 3.601 3.889 -0.288 RESID 45 (Q): C 175.314 175.314 173.896 1.418 RESID 45 (Q): CA 56.930 56.930 57.251 -0.321 RESID 45 (Q): CB 26.061 26.061 26.471 -0.410 RESID 45 (Q): H 7.679 7.679 7.750 -0.071 RESID 46 (E): N 116.510 116.510 116.215 0.295 RESID 46 (E): HA 5.694 5.694 4.752 0.942 RESID 46 (E): C 173.869 173.869 173.822 0.047 RESID 46 (E): CA 54.395 54.395 53.939 0.456 RESID 46 (E): CB 35.531 35.531 34.178 1.353 RESID 46 (E): H 7.780 7.780 7.826 -0.046 RESID 47 (A): N 124.870 124.870 122.079 2.791 RESID 47 (A): HA 5.107 5.107 4.702 0.405 RESID 47 (A): C 174.758 174.758 175.225 -0.467 RESID 47 (A): CA 49.798 49.798 50.846 -1.048 RESID 47 (A): CB 22.076 22.076 21.733 0.343 RESID 47 (A): H 9.170 9.170 8.993 0.177 RESID 48 (V): N 123.890 123.890 124.255 -0.365 RESID 48 (V): HA 4.572 4.572 4.756 -0.184 RESID 48 (V): C 176.217 176.217 174.716 1.501 RESID 48 (V): CA 62.644 62.644 61.246 1.397 RESID 48 (V): CB 32.533 32.533 33.631 -1.098 RESID 48 (V): H 8.930 8.930 8.891 0.039 RESID 49 (I): N 129.890 129.890 128.611 1.279 RESID 49 (I): HA 4.840 4.840 4.452 0.388 RESID 49 (I): C 174.619 174.619 174.913 -0.294 RESID 49 (I): CA 60.410 60.410 60.410 -0.000 RESID 49 (I): CB 40.917 40.917 40.138 0.779 RESID 49 (I): H 9.340 9.340 8.930 0.410 RESID 50 (T): N 125.910 125.910 124.491 1.419 RESID 50 (T): HA 5.486 5.486 4.675 0.811 RESID 50 (T): C 174.286 174.286 173.733 0.553 RESID 50 (T): CA 61.871 61.871 61.945 -0.074 RESID 50 (T): CB 68.762 68.762 68.856 -0.094 RESID 50 (T): H 9.225 9.225 8.979 0.246 RESID 51 (Y): N 127.720 127.720 125.234 2.486 RESID 51 (Y): HA 5.665 5.665 4.976 0.689 RESID 51 (Y): C 171.758 171.758 172.668 -0.910 RESID 51 (Y): CA 55.125 55.125 55.414 -0.290 RESID 51 (Y): CB 41.544 41.544 41.205 0.339 RESID 51 (Y): H 9.846 9.846 8.699 1.147 RESID 52 (Q): N 120.470 120.470 118.727 1.743 RESID 52 (Q): HA 5.023 5.023 4.633 0.390 RESID 52 (Q): C 175.286 175.286 174.418 0.868 RESID 52 (Q): CA 51.989 51.989 51.232 0.757 RESID 52 (Q): H 9.072 9.072 8.523 0.549 RESID 53 (P): CA 63.718 63.718 64.714 -0.996 RESID 53 (P): CB 32.403 32.403 32.203 0.200 RESID 54 (Y): N 114.650 114.650 117.071 -2.421 RESID 54 (Y): HA 4.401 4.401 4.329 0.072 RESID 54 (Y): C 175.689 175.689 175.520 0.169 RESID 54 (Y): CA 58.734 58.734 59.433 -0.699 RESID 54 (Y): CB 37.572 37.572 38.536 -0.964 RESID 54 (Y): H 8.158 8.158 8.275 -0.117 RESID 55 (L): N 117.788 117.788 117.305 0.483 RESID 55 (L): HA 4.412 4.412 4.381 0.031 RESID 55 (L): C 175.786 175.786 176.802 -1.016 RESID 55 (L): CA 55.039 55.039 54.883 0.156 RESID 55 (L): CB 45.869 45.869 43.371 2.498 RESID 55 (L): H 7.968 7.968 7.171 0.797 RESID 56 (I): N 121.565 121.565 118.509 3.056 RESID 56 (I): HA 4.421 4.421 4.372 0.049 RESID 56 (I): C 170.396 170.396 174.288 -3.892 RESID 56 (I): CA 61.355 61.355 59.303 2.052 RESID 56 (I): CB 40.787 40.787 41.523 -0.736 RESID 56 (I): H 8.211 8.211 8.103 0.108 RESID 57 (Q): N 119.400 119.400 124.562 -5.162 RESID 57 (Q): HA 4.993 4.993 4.842 0.151 RESID 57 (Q): C 175.911 175.911 174.847 1.064 RESID 57 (Q): CA 52.247 52.247 54.291 -2.044 RESID 57 (Q): CB 29.884 29.884 29.245 0.639 RESID 57 (Q): H 7.953 7.953 8.644 -0.691 RESID 58 (P): CA 66.080 66.080 65.566 0.514 RESID 58 (P): CB 31.800 31.800 31.899 -0.099 RESID 59 (E): N 116.700 116.700 118.395 -1.695 RESID 59 (E): HA 3.577 3.577 3.982 -0.405 RESID 59 (E): C 177.634 177.634 178.375 -0.741 RESID 59 (E): CA 61.355 61.355 59.839 1.516 RESID 59 (E): CB 28.407 28.407 28.707 -0.300 RESID 59 (E): H 9.588 9.588 8.601 0.987 RESID 60 (D): N 116.670 116.670 118.387 -1.717 RESID 60 (D): HA 4.271 4.271 4.457 -0.186 RESID 60 (D): C 178.898 178.898 178.852 0.046 RESID 60 (D): CA 56.887 56.887 57.002 -0.115 RESID 60 (D): CB 40.726 40.726 40.651 0.075 RESID 60 (D): H 6.994 6.994 8.232 -1.238 RESID 61 (L): N 120.023 120.023 119.123 0.900 RESID 61 (L): HA 3.759 3.759 4.198 -0.439 RESID 61 (L): C 177.009 177.009 178.206 -1.197 RESID 61 (L): CA 58.219 58.219 57.348 0.871 RESID 61 (L): CB 41.565 41.565 41.175 0.390 RESID 61 (L): H 7.220 7.220 7.463 -0.243 RESID 62 (R): N 117.758 117.758 119.615 -1.857 RESID 62 (R): HA 4.710 4.710 3.826 0.884 RESID 62 (R): C 177.676 177.676 178.092 -0.416 RESID 62 (R): CA 59.422 59.422 59.472 -0.050 RESID 62 (R): CB 28.971 28.971 29.605 -0.634 RESID 62 (R): H 8.034 8.034 7.628 0.406 RESID 63 (D): N 119.490 119.490 117.769 1.721 RESID 63 (D): HA 4.388 4.388 4.410 -0.022 RESID 63 (D): C 178.190 178.190 177.960 0.230 RESID 63 (D): CA 57.660 57.660 56.983 0.677 RESID 63 (D): CB 39.093 39.093 40.801 -1.708 RESID 63 (D): H 8.187 8.187 7.725 0.462 RESID 64 (H): N 119.289 119.289 119.163 0.126 RESID 64 (H): HA 4.359 4.359 4.211 0.148 RESID 64 (H): C 178.607 178.607 177.221 1.386 RESID 64 (H): CA 60.324 60.324 58.665 1.659 RESID 64 (H): CB 30.400 30.400 29.985 0.415 RESID 64 (H): H 8.250 8.250 7.481 0.769 RESID 65 (V): N 119.590 119.590 117.887 1.703 RESID 65 (V): HA 3.722 3.722 3.515 0.207 RESID 65 (V): CA 66.940 66.940 65.632 1.308 RESID 65 (V): CB 31.813 31.813 31.012 0.801 RESID 65 (V): H 7.638 7.638 7.771 -0.133 RESID 66 (N): N 121.680 121.680 117.050 4.630 RESID 66 (N): HA 5.150 5.150 4.405 0.745 RESID 66 (N): C 180.454 180.454 177.080 3.374 RESID 66 (N): CA 55.683 55.683 56.135 -0.452 RESID 66 (N): CB 37.986 37.986 38.014 -0.028 RESID 66 (N): H 8.461 8.461 7.702 0.759 RESID 67 (D): N 120.750 120.750 120.947 -0.197 RESID 67 (D): HA 4.440 4.440 4.437 0.003 RESID 67 (D): C 177.537 177.537 177.336 0.201 RESID 67 (D): CA 56.628 56.628 56.189 0.439 RESID 67 (D): CB 40.483 40.483 40.609 -0.126 RESID 67 (D): H 8.385 8.385 7.675 0.710 RESID 68 (M): N 116.510 116.510 116.048 0.462 RESID 68 (M): HA 4.287 4.287 4.271 0.016 RESID 68 (M): C 176.064 176.064 176.888 -0.824 RESID 68 (M): CA 56.672 56.672 56.955 -0.282 RESID 68 (M): CB 33.933 33.933 33.445 0.488 RESID 68 (M): H 7.680 7.680 7.538 0.142 RESID 69 (G): N 105.290 105.290 106.559 -1.269 RESID 69 (G): C 173.640 173.640 174.116 -0.476 RESID 69 (G): CA 44.756 44.756 45.084 -0.328 RESID 69 (G): H 8.049 8.049 7.953 0.096 RESID 70 (F): N 118.850 118.850 119.007 -0.157 RESID 70 (F): HA 4.736 4.736 4.742 -0.006 RESID 70 (F): C 172.772 172.772 174.216 -1.444 RESID 70 (F): CA 56.859 56.859 55.520 1.339 RESID 70 (F): CB 40.570 40.570 40.742 -0.172 RESID 70 (F): H 6.689 6.689 7.532 -0.843 RESID 71 (E): N 118.550 118.550 120.163 -1.613 RESID 71 (E): HA 4.710 4.710 4.557 0.153 RESID 71 (E): C 175.370 175.370 175.379 -0.009 RESID 71 (E): CA 55.899 55.899 55.212 0.687 RESID 71 (E): CB 30.709 30.709 30.329 0.380 RESID 71 (E): H 8.030 8.030 8.855 -0.825 RESID 72 (A): N 129.745 129.745 127.111 2.634 RESID 72 (A): HA 5.916 5.916 5.455 0.461 RESID 72 (A): C 176.245 176.245 175.978 0.267 RESID 72 (A): CA 49.669 49.669 50.401 -0.732 RESID 72 (A): CB 22.495 22.495 21.704 0.791 RESID 72 (A): H 9.580 9.580 8.600 0.980 RESID 73 (A): N 121.581 121.581 125.347 -3.766 RESID 73 (A): HA 4.521 4.521 4.838 -0.317 RESID 73 (A): C 176.162 176.162 176.075 0.087 RESID 73 (A): CA 50.743 50.743 50.175 0.568 RESID 73 (A): CB 22.629 22.629 21.985 0.643 RESID 73 (A): H 8.633 8.633 8.585 0.048 RESID 74 (I): N 123.360 123.360 122.828 0.532 RESID 74 (I): HA 3.994 3.994 3.838 0.156 RESID 74 (I): C 176.217 176.217 177.210 -0.993 RESID 74 (I): CA 63.331 63.331 62.280 1.051 RESID 74 (I): CB 38.311 38.311 37.496 0.815 RESID 74 (I): H 8.962 8.962 8.618 0.344 RESID 75 (K): N 130.310 130.310 127.601 2.709 RESID 75 (K): HA 4.553 4.553 4.052 0.501 RESID 75 (K): C 175.217 175.217 176.532 -1.315 RESID 75 (K): CA 56.457 56.457 58.480 -2.023 RESID 75 (K): CB 33.272 33.272 32.593 0.679 RESID 75 (K): H 8.842 8.842 8.341 0.501 N HA C CA CB H RESID 5 (Q): 0.033 -0.066 -0.458 0.349 -0.080 -0.332 RESID 6 (E): 1.458 0.627 -0.662 -1.863 2.901 0.406 RESID 7 (A): -1.299 -0.185 -1.446 -0.439 0.722 0.656 RESID 8 (V): -4.550 0.375 2.102 -0.017 0.452 -0.067 RESID 9 (V): 1.120 0.238 -2.725 -0.524 -1.029 1.065 RESID 10 (K): -0.235 0.504 0.144 -0.491 0.490 0.517 RESID 11 (L): -4.157 0.388 1.776 -2.014 -1.788 0.122 RESID 12 (R): 2.568 0.585 0.444 -0.544 -0.079 0.548 RESID 13 (V): 1.115 0.065 -1.600 -0.648 1.226 0.098 RESID 14 (E): -0.478 0.231 -0.512 -0.705 1.049 0.303 RESID 15 (G): 0.084 ----- 1.459 0.247 ----- 0.646 RESID 16 (M): 1.522 0.827 1.715 0.181 ----- 1.186 RESID 17 (T): 7.003 ----- 1.126 -3.511 ----- 0.530 RESID 18 (C): -0.411 0.894 -0.685 -2.784 3.291 0.303 RESID 20 (S): 8.199 -0.214 2.167 4.906 ----- -0.436 RESID 21 (C): 3.792 -0.126 1.617 1.469 1.723 -0.292 RESID 22 (V): -2.449 -0.344 -0.181 -0.380 0.256 -0.994 RESID 23 (S): -1.489 0.041 1.344 -0.452 -0.074 0.534 RESID 24 (S): 1.350 0.532 0.192 0.396 -0.503 0.874 RESID 25 (I): 0.075 -0.091 0.346 0.657 0.701 -0.162 RESID 26 (E): -3.028 -0.428 -0.865 1.095 0.310 0.288 RESID 27 (G): -3.740 ----- -0.166 0.083 ----- 0.335 RESID 28 (K): -2.385 -0.048 ----- 0.075 0.764 0.231 RESID 29 (V): -0.776 -0.296 -1.213 -0.699 0.062 0.851 RESID 30 (R): -2.801 -0.219 -0.640 -0.127 0.088 0.573 RESID 31 (K): -1.069 -0.083 0.069 0.628 -0.110 -1.082 RESID 32 (L): -0.749 -0.096 0.376 -0.362 -0.704 -0.222 RESID 33 (Q): 0.481 -0.101 -1.955 -0.958 -1.059 0.146 RESID 34 (G): 1.908 ----- -1.187 -0.167 ----- 0.613 RESID 35 (V): -1.567 -0.098 -0.056 0.065 -1.231 -0.206 RESID 36 (V): 4.152 -0.188 0.282 0.385 1.054 0.503 RESID 37 (R): 0.967 0.025 -0.116 0.171 -1.044 0.182 RESID 38 (V): -1.829 0.307 -2.063 -1.000 -0.931 0.223 RESID 39 (K): -3.125 0.096 1.131 -0.447 0.608 -0.398 RESID 40 (V): 5.843 0.518 -1.544 -0.588 -1.338 1.572 RESID 41 (S): -0.751 -0.046 -0.001 -0.744 1.264 0.748 RESID 42 (L): 3.580 0.165 2.269 1.140 0.102 0.165 RESID 44 (N): -1.712 0.037 -0.809 -0.479 -0.978 0.320 RESID 45 (Q): 2.612 -0.288 1.418 -0.321 -0.410 -0.071 RESID 46 (E): 0.295 0.942 0.047 0.456 1.353 -0.046 RESID 47 (A): 2.791 0.405 -0.467 -1.048 0.343 0.177 RESID 48 (V): -0.365 -0.184 1.501 1.397 -1.098 0.039 RESID 49 (I): 1.279 0.388 -0.294 -0.000 0.779 0.410 RESID 50 (T): 1.419 0.811 0.553 -0.074 -0.094 0.246 RESID 51 (Y): 2.486 0.689 -0.910 -0.290 0.339 1.147 RESID 52 (Q): 1.743 0.390 0.868 0.757 ----- 0.549 RESID 53 (P): ----- ----- ----- -0.996 0.200 ----- RESID 54 (Y): -2.421 0.072 0.169 -0.699 -0.964 -0.117 RESID 55 (L): 0.483 0.031 -1.016 0.156 2.498 0.797 RESID 56 (I): 3.056 0.049 -3.892 2.052 -0.736 0.108 RESID 57 (Q): -5.162 0.151 1.064 -2.044 0.639 -0.691 RESID 58 (P): ----- ----- ----- 0.514 -0.099 ----- RESID 59 (E): -1.695 -0.405 -0.741 1.516 -0.300 0.987 RESID 60 (D): -1.717 -0.186 0.046 -0.115 0.075 -1.238 RESID 61 (L): 0.900 -0.439 -1.197 0.871 0.390 -0.243 RESID 62 (R): -1.857 0.884 -0.416 -0.050 -0.634 0.406 RESID 63 (D): 1.721 -0.022 0.230 0.677 -1.708 0.462 RESID 64 (H): 0.126 0.148 1.386 1.659 0.415 0.769 RESID 65 (V): 1.703 0.207 ----- 1.308 0.801 -0.133 RESID 66 (N): 4.630 0.745 3.374 -0.452 -0.028 0.759 RESID 67 (D): -0.197 0.003 0.201 0.439 -0.126 0.710 RESID 68 (M): 0.462 0.016 -0.824 -0.282 0.488 0.142 RESID 69 (G): -1.269 ----- -0.476 -0.328 ----- 0.096 RESID 70 (F): -0.157 -0.006 -1.444 1.339 -0.172 -0.843 RESID 71 (E): -1.613 0.153 -0.009 0.687 0.380 -0.825 RESID 72 (A): 2.634 0.461 0.267 -0.732 0.791 0.980 RESID 73 (A): -3.766 -0.317 0.087 0.568 0.643 0.048 RESID 74 (I): 0.532 0.156 -0.993 1.051 0.815 0.344 RESID 75 (K): 2.709 0.501 -1.315 -2.023 0.679 0.501 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 68 Average Difference: -0.269 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 71 Average Difference: -0.148 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 66 Average Difference: 0.058 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 70 Average Difference: 0.023 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 62 Average Difference: -0.180 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 68 Average Difference: -0.236 +/- 0.551 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 117.689 3.556 RESID 4 (M): HA 4.302 4.302 5.157 -0.855 RESID 4 (M): C 175.828 175.828 175.558 0.270 RESID 4 (M): CA 56.414 56.414 55.370 1.044 RESID 4 (M): CB 32.361 32.361 33.221 -0.861 RESID 4 (M): H 8.363 8.363 7.983 0.380 RESID 5 (Q): N 121.670 121.670 120.250 1.420 RESID 5 (Q): HA 4.250 4.250 4.394 -0.144 RESID 5 (Q): C 175.245 175.245 175.631 -0.386 RESID 5 (Q): CA 56.500 56.500 56.555 -0.055 RESID 5 (Q): CB 29.319 29.319 29.272 0.047 RESID 5 (Q): H 8.266 8.266 8.120 0.146 RESID 6 (E): N 120.500 120.500 119.407 1.093 RESID 6 (E): HA 4.777 4.777 4.146 0.631 RESID 6 (E): C 174.619 174.619 175.262 -0.643 RESID 6 (E): CA 55.039 55.039 56.402 -1.363 RESID 6 (E): CB 32.664 32.664 29.875 2.789 RESID 6 (E): H 8.238 8.238 7.880 0.358 RESID 7 (A): N 125.790 125.790 127.130 -1.340 RESID 7 (A): HA 4.562 4.562 4.777 -0.215 RESID 7 (A): C 173.633 173.633 175.303 -1.670 RESID 7 (A): CA 50.270 50.270 50.920 -0.650 RESID 7 (A): CB 22.412 22.412 21.230 1.182 RESID 7 (A): H 8.838 8.838 8.451 0.387 RESID 8 (V): N 117.770 117.770 121.578 -3.808 RESID 8 (V): HA 5.366 5.366 5.170 0.196 RESID 8 (V): C 176.717 176.717 175.167 1.550 RESID 8 (V): CA 60.582 60.582 60.370 0.213 RESID 8 (V): CB 34.923 34.923 34.707 0.216 RESID 8 (V): H 8.340 8.340 8.509 -0.169 RESID 9 (V): N 128.140 128.140 125.942 2.198 RESID 9 (V): HA 4.825 4.825 4.478 0.347 RESID 9 (V): C 170.910 170.910 174.387 -3.477 RESID 9 (V): CA 59.121 59.121 60.087 -0.966 RESID 9 (V): CB 34.879 34.879 34.186 0.693 RESID 9 (V): H 9.560 9.560 9.311 0.249 RESID 10 (K): N 126.441 126.441 126.679 -0.238 RESID 10 (K): HA 5.396 5.396 5.304 0.092 RESID 10 (K): C 175.078 175.078 175.221 -0.143 RESID 10 (K): CA 54.395 54.395 54.542 -0.147 RESID 10 (K): CB 34.184 34.184 33.582 0.602 RESID 10 (K): H 8.821 8.821 8.510 0.311 RESID 11 (L): N 119.930 119.930 123.665 -3.735 RESID 11 (L): HA 5.371 5.371 4.835 0.536 RESID 11 (L): C 177.801 177.801 175.240 2.561 RESID 11 (L): CA 51.903 51.903 54.070 -2.167 RESID 11 (L): CB 43.914 43.914 46.481 -2.567 RESID 11 (L): H 9.277 9.277 9.122 0.155 RESID 12 (R): N 125.200 125.200 120.946 4.254 RESID 12 (R): HA 4.904 4.904 4.572 0.332 RESID 12 (R): C 175.773 175.773 175.500 0.273 RESID 12 (R): CA 55.641 55.641 54.817 0.824 RESID 12 (R): CB 31.013 31.013 31.140 -0.127 RESID 12 (R): H 9.300 9.300 8.823 0.477 RESID 13 (V): N 126.780 126.780 126.832 -0.052 RESID 13 (V): HA 4.511 4.511 4.365 0.146 RESID 13 (V): C 174.564 174.564 176.101 -1.537 RESID 13 (V): CA 61.785 61.785 62.555 -0.770 RESID 13 (V): CB 33.706 33.706 31.622 2.084 RESID 13 (V): H 8.110 8.110 8.451 -0.341 RESID 14 (E): N 126.510 126.510 126.814 -0.304 RESID 14 (E): HA 4.665 4.665 4.427 0.238 RESID 14 (E): C 176.426 176.426 176.872 -0.446 RESID 14 (E): CA 55.383 55.383 56.798 -1.415 RESID 14 (E): CB 31.621 31.621 31.116 0.505 RESID 14 (E): H 9.100 9.100 8.320 0.780 RESID 15 (G): N 108.020 108.020 109.088 -1.068 RESID 15 (G): C 175.884 175.884 174.185 1.699 RESID 15 (G): CA 44.900 44.900 45.238 -0.338 RESID 15 (G): H 8.680 8.680 8.112 0.568 RESID 16 (M): N 120.590 120.590 119.952 0.638 RESID 16 (M): HA 4.880 4.880 4.093 0.787 RESID 16 (M): C 177.342 177.342 175.741 1.601 RESID 16 (M): CA 56.672 56.672 56.145 0.527 RESID 16 (M): H 9.033 9.033 7.591 1.442 RESID 17 (T): N 123.321 123.321 115.683 7.638 RESID 17 (T): C 176.231 176.231 174.760 1.471 RESID 17 (T): CA 57.114 57.114 62.012 -4.898 RESID 17 (T): H 8.591 8.591 8.467 0.124 RESID 18 (C): N 120.560 120.560 119.018 1.542 RESID 18 (C): HA 5.060 5.060 4.691 0.369 RESID 18 (C): C 174.467 174.467 174.684 -0.217 RESID 18 (C): CA 57.500 57.500 58.693 -1.192 RESID 18 (C): CB 30.996 30.996 29.941 1.055 RESID 18 (C): H 8.809 8.809 8.262 0.547 RESID 20 (S): N 123.434 123.434 118.389 5.045 RESID 20 (S): HA 4.461 4.461 4.461 -0.000 RESID 20 (S): C 177.009 177.009 175.120 1.889 RESID 20 (S): CA 62.214 62.214 57.740 4.473 RESID 20 (S): H 8.297 8.297 8.914 -0.617 RESID 21 (C): N 125.740 125.740 121.720 4.020 RESID 21 (C): HA 4.060 4.060 4.211 -0.151 RESID 21 (C): C 177.495 177.495 175.966 1.529 RESID 21 (C): CA 63.546 63.546 61.938 1.608 RESID 21 (C): CB 28.800 28.800 27.200 1.600 RESID 21 (C): H 7.861 7.861 7.817 0.044 RESID 22 (V): N 118.130 118.130 120.273 -2.143 RESID 22 (V): HA 3.210 3.210 3.503 -0.293 RESID 22 (V): C 177.843 177.843 177.884 -0.041 RESID 22 (V): CA 66.425 66.425 65.781 0.644 RESID 22 (V): CB 31.534 31.534 30.920 0.614 RESID 22 (V): H 6.860 6.860 8.157 -1.297 RESID 23 (S): N 112.820 112.820 114.170 -1.350 RESID 23 (S): HA 4.220 4.220 4.113 0.107 RESID 23 (S): C 178.162 178.162 176.927 1.235 RESID 23 (S): CA 61.398 61.398 62.012 -0.614 RESID 23 (S): CB 62.550 62.550 62.587 -0.037 RESID 23 (S): H 8.341 8.341 7.727 0.614 RESID 24 (S): N 119.341 119.341 116.825 2.516 RESID 24 (S): HA 4.859 4.859 4.320 0.539 RESID 24 (S): C 176.856 176.856 177.123 -0.267 RESID 24 (S): CA 61.570 61.570 60.931 0.639 RESID 24 (S): CB 62.506 62.506 63.017 -0.511 RESID 24 (S): H 8.286 8.286 7.721 0.565 RESID 25 (I): N 122.340 122.340 121.657 0.683 RESID 25 (I): HA 3.592 3.592 3.815 -0.223 RESID 25 (I): C 177.912 177.912 177.418 0.494 RESID 25 (I): CA 66.038 66.038 63.902 2.136 RESID 25 (I): CB 38.485 38.485 37.615 0.870 RESID 25 (I): H 8.057 8.057 7.342 0.715 RESID 26 (E): N 117.081 117.081 119.744 -2.663 RESID 26 (E): HA 3.555 3.555 4.060 -0.505 RESID 26 (E): C 178.523 178.523 179.131 -0.608 RESID 26 (E): CA 60.625 60.625 59.159 1.466 RESID 26 (E): CB 29.821 29.821 29.423 0.398 RESID 26 (E): H 8.504 8.504 7.815 0.689 RESID 27 (G): N 102.731 102.731 106.114 -3.383 RESID 27 (G): C 175.925 175.925 176.065 -0.140 RESID 27 (G): CA 46.833 46.833 46.481 0.352 RESID 27 (G): H 8.231 8.231 7.862 0.369 RESID 28 (K): N 119.316 119.316 120.937 -1.621 RESID 28 (K): HA 4.110 4.110 4.144 -0.034 RESID 28 (K): CA 59.029 59.029 58.203 0.826 RESID 28 (K): CB 32.916 32.916 31.853 1.063 RESID 28 (K): H 7.640 7.640 7.523 0.117 RESID 29 (V): N 118.845 118.845 118.927 -0.082 RESID 29 (V): HA 3.450 3.450 3.769 -0.319 RESID 29 (V): C 177.259 177.259 179.053 -1.794 RESID 29 (V): CA 65.737 65.737 65.346 0.391 RESID 29 (V): CB 31.317 31.317 31.153 0.164 RESID 29 (V): H 8.577 8.577 7.705 0.872 RESID 30 (R): N 115.480 115.480 118.054 -2.574 RESID 30 (R): HA 3.820 3.820 4.060 -0.240 RESID 30 (R): C 176.717 176.717 177.507 -0.790 RESID 30 (R): CA 58.648 58.648 58.352 0.296 RESID 30 (R): CB 30.101 30.101 29.821 0.280 RESID 30 (R): H 8.083 8.083 7.699 0.384 RESID 31 (K): N 114.395 114.395 115.767 -1.372 RESID 31 (K): HA 4.191 4.191 4.297 -0.106 RESID 31 (K): C 176.870 176.870 176.734 0.136 RESID 31 (K): CA 56.242 56.242 55.240 1.002 RESID 31 (K): CB 32.924 32.924 32.886 0.038 RESID 31 (K): H 6.757 6.757 7.780 -1.023 RESID 32 (L): N 121.290 121.290 122.409 -1.119 RESID 32 (L): HA 4.095 4.095 4.169 -0.074 RESID 32 (L): C 177.398 177.398 177.092 0.306 RESID 32 (L): CA 54.653 54.653 55.049 -0.396 RESID 32 (L): CB 41.308 41.308 42.172 -0.864 RESID 32 (L): H 7.386 7.386 7.589 -0.203 RESID 33 (Q): N 124.330 124.330 123.642 0.688 RESID 33 (Q): HA 4.090 4.090 4.269 -0.179 RESID 33 (Q): C 175.661 175.661 176.845 -1.184 RESID 33 (Q): CA 56.895 56.895 57.525 -0.630 RESID 33 (Q): CB 28.077 28.077 28.991 -0.914 RESID 33 (Q): H 8.650 8.650 8.572 0.078 RESID 34 (G): N 109.990 109.990 107.658 2.332 RESID 34 (G): C 173.911 173.911 174.911 -1.000 RESID 34 (G): CA 45.544 45.544 44.858 0.686 RESID 34 (G): H 8.759 8.759 7.785 0.974 RESID 35 (V): N 119.540 119.540 121.461 -1.921 RESID 35 (V): HA 3.850 3.850 3.943 -0.093 RESID 35 (V): C 175.759 175.759 176.095 -0.336 RESID 35 (V): CA 63.803 63.803 63.852 -0.049 RESID 35 (V): CB 31.426 31.426 32.853 -1.427 RESID 35 (V): H 7.600 7.600 7.962 -0.362 RESID 36 (V): N 130.030 130.030 126.175 3.855 RESID 36 (V): HA 3.912 3.912 4.139 -0.227 RESID 36 (V): C 176.023 176.023 175.183 0.840 RESID 36 (V): CA 64.200 64.200 64.507 -0.307 RESID 36 (V): CB 33.680 33.680 32.945 0.735 RESID 36 (V): H 9.141 9.141 9.144 -0.003 RESID 37 (R): N 116.750 116.750 113.759 2.991 RESID 37 (R): HA 4.641 4.641 4.535 0.106 RESID 37 (R): C 173.230 173.230 173.321 -0.091 RESID 37 (R): CA 55.581 55.581 54.532 1.049 RESID 37 (R): CB 33.937 33.937 32.431 1.506 RESID 37 (R): H 7.859 7.859 7.563 0.296 RESID 38 (V): N 119.900 119.900 120.637 -0.737 RESID 38 (V): HA 4.979 4.979 4.610 0.369 RESID 38 (V): C 171.841 171.841 174.722 -2.881 RESID 38 (V): CA 59.637 59.637 60.209 -0.571 RESID 38 (V): CB 33.359 33.359 34.166 -0.807 RESID 38 (V): H 8.785 8.785 8.409 0.376 RESID 39 (K): N 126.750 126.750 128.547 -1.797 RESID 39 (K): HA 4.810 4.810 4.516 0.294 RESID 39 (K): C 175.634 175.634 176.442 -0.808 RESID 39 (K): CA 54.438 54.438 54.745 -0.307 RESID 39 (K): CB 35.357 35.357 33.056 2.301 RESID 39 (K): H 8.360 8.360 8.461 -0.101 RESID 40 (V): N 131.410 131.410 121.302 10.108 RESID 40 (V): HA 4.787 4.787 3.835 0.952 RESID 40 (V): C 173.522 173.522 174.971 -1.449 RESID 40 (V): CA 60.968 60.968 63.976 -3.008 RESID 40 (V): CB 32.403 32.403 32.100 0.303 RESID 40 (V): H 10.183 10.183 7.964 2.219 RESID 41 (S): N 120.470 120.470 123.106 -2.636 RESID 41 (S): HA 4.852 4.852 4.731 0.121 RESID 41 (S): C 175.217 175.217 174.809 0.408 RESID 41 (S): CA 55.039 55.039 55.913 -0.875 RESID 41 (S): CB 64.710 64.710 63.694 1.016 RESID 41 (S): H 8.868 8.868 8.032 0.836 RESID 42 (L): N 130.390 130.390 128.287 2.103 RESID 42 (L): HA 4.810 4.810 4.372 0.438 RESID 42 (L): C 179.982 179.982 177.068 2.914 RESID 42 (L): CA 57.875 57.875 56.888 0.987 RESID 42 (L): CB 42.030 42.030 40.825 1.206 RESID 42 (L): H 8.998 8.998 8.836 0.162 RESID 44 (N): N 116.079 116.079 118.218 -2.139 RESID 44 (N): HA 4.844 4.844 4.807 0.037 RESID 44 (N): C 173.786 173.786 173.816 -0.030 RESID 44 (N): CA 52.290 52.290 52.856 -0.566 RESID 44 (N): CB 38.180 38.180 38.973 -0.793 RESID 44 (N): H 7.812 7.812 7.472 0.340 RESID 45 (Q): N 117.658 117.658 115.206 2.452 RESID 45 (Q): HA 3.601 3.601 3.941 -0.340 RESID 45 (Q): C 175.314 175.314 174.222 1.092 RESID 45 (Q): CA 56.930 56.930 57.166 -0.236 RESID 45 (Q): CB 26.061 26.061 26.530 -0.469 RESID 45 (Q): H 7.679 7.679 7.586 0.093 RESID 46 (E): N 116.510 116.510 116.418 0.092 RESID 46 (E): HA 5.694 5.694 4.850 0.844 RESID 46 (E): C 173.869 173.869 173.944 -0.075 RESID 46 (E): CA 54.395 54.395 53.982 0.413 RESID 46 (E): CB 35.531 35.531 34.084 1.447 RESID 46 (E): H 7.780 7.780 7.780 -0.000 RESID 47 (A): N 124.870 124.870 123.868 1.002 RESID 47 (A): HA 5.107 5.107 4.751 0.356 RESID 47 (A): C 174.758 174.758 175.038 -0.280 RESID 47 (A): CA 49.798 49.798 50.642 -0.845 RESID 47 (A): CB 22.076 22.076 21.396 0.680 RESID 47 (A): H 9.170 9.170 8.930 0.240 RESID 48 (V): N 123.890 123.890 124.679 -0.789 RESID 48 (V): HA 4.572 4.572 4.599 -0.027 RESID 48 (V): C 176.217 176.217 174.878 1.339 RESID 48 (V): CA 62.644 62.644 61.564 1.080 RESID 48 (V): CB 32.533 32.533 33.476 -0.943 RESID 48 (V): H 8.930 8.930 8.773 0.157 RESID 49 (I): N 129.890 129.890 129.405 0.485 RESID 49 (I): HA 4.840 4.840 4.472 0.368 RESID 49 (I): C 174.619 174.619 174.856 -0.237 RESID 49 (I): CA 60.410 60.410 60.721 -0.311 RESID 49 (I): CB 40.917 40.917 40.051 0.866 RESID 49 (I): H 9.340 9.340 9.359 -0.019 RESID 50 (T): N 125.910 125.910 124.982 0.928 RESID 50 (T): HA 5.486 5.486 4.811 0.675 RESID 50 (T): C 174.286 174.286 173.711 0.575 RESID 50 (T): CA 61.871 61.871 62.473 -0.602 RESID 50 (T): CB 68.762 68.762 69.358 -0.596 RESID 50 (T): H 9.225 9.225 8.504 0.721 RESID 51 (Y): N 127.720 127.720 125.880 1.840 RESID 51 (Y): HA 5.665 5.665 4.994 0.671 RESID 51 (Y): C 171.758 171.758 172.588 -0.830 RESID 51 (Y): CA 55.125 55.125 55.426 -0.301 RESID 51 (Y): CB 41.544 41.544 40.801 0.743 RESID 51 (Y): H 9.846 9.846 9.417 0.429 RESID 52 (Q): N 120.470 120.470 117.863 2.607 RESID 52 (Q): HA 5.023 5.023 4.571 0.452 RESID 52 (Q): C 175.286 175.286 174.171 1.115 RESID 52 (Q): CA 51.989 51.989 51.538 0.452 RESID 52 (Q): H 9.072 9.072 8.506 0.566 RESID 53 (P): CA 63.718 63.718 64.729 -1.011 RESID 53 (P): CB 32.403 32.403 32.005 0.398 RESID 54 (Y): N 114.650 114.650 116.737 -2.087 RESID 54 (Y): HA 4.401 4.401 4.472 -0.071 RESID 54 (Y): C 175.689 175.689 175.106 0.583 RESID 54 (Y): CA 58.734 58.734 59.273 -0.539 RESID 54 (Y): CB 37.572 37.572 38.997 -1.425 RESID 54 (Y): H 8.158 8.158 8.225 -0.067 RESID 55 (L): N 117.788 117.788 117.696 0.092 RESID 55 (L): HA 4.412 4.412 4.444 -0.032 RESID 55 (L): C 175.786 175.786 176.843 -1.057 RESID 55 (L): CA 55.039 55.039 54.952 0.088 RESID 55 (L): CB 45.869 45.869 43.424 2.445 RESID 55 (L): H 7.968 7.968 7.334 0.634 RESID 56 (I): N 121.565 121.565 118.311 3.254 RESID 56 (I): HA 4.421 4.421 4.385 0.036 RESID 56 (I): C 170.396 170.396 174.174 -3.778 RESID 56 (I): CA 61.355 61.355 59.231 2.124 RESID 56 (I): CB 40.787 40.787 41.219 -0.433 RESID 56 (I): H 8.211 8.211 7.829 0.382 RESID 57 (Q): N 119.400 119.400 124.495 -5.095 RESID 57 (Q): HA 4.993 4.993 4.884 0.109 RESID 57 (Q): C 175.911 175.911 174.652 1.259 RESID 57 (Q): CA 52.247 52.247 54.741 -2.494 RESID 57 (Q): CB 29.884 29.884 28.666 1.218 RESID 57 (Q): H 7.953 7.953 8.653 -0.700 RESID 58 (P): CA 66.080 66.080 65.509 0.571 RESID 58 (P): CB 31.800 31.800 31.962 -0.162 RESID 59 (E): N 116.700 116.700 118.308 -1.608 RESID 59 (E): HA 3.577 3.577 3.988 -0.411 RESID 59 (E): C 177.634 177.634 178.333 -0.699 RESID 59 (E): CA 61.355 61.355 59.822 1.533 RESID 59 (E): CB 28.407 28.407 28.805 -0.398 RESID 59 (E): H 9.588 9.588 8.588 1.000 RESID 60 (D): N 116.670 116.670 118.411 -1.741 RESID 60 (D): HA 4.271 4.271 4.454 -0.183 RESID 60 (D): C 178.898 178.898 178.898 0.000 RESID 60 (D): CA 56.887 56.887 56.981 -0.094 RESID 60 (D): CB 40.726 40.726 40.623 0.103 RESID 60 (D): H 6.994 6.994 8.283 -1.289 RESID 61 (L): N 120.023 120.023 118.255 1.768 RESID 61 (L): HA 3.759 3.759 4.181 -0.422 RESID 61 (L): C 177.009 177.009 177.757 -0.748 RESID 61 (L): CA 58.219 58.219 57.590 0.629 RESID 61 (L): CB 41.565 41.565 41.391 0.174 RESID 61 (L): H 7.220 7.220 7.438 -0.218 RESID 62 (R): N 117.758 117.758 119.225 -1.467 RESID 62 (R): HA 4.710 4.710 3.856 0.854 RESID 62 (R): C 177.676 177.676 177.970 -0.294 RESID 62 (R): CA 59.422 59.422 59.561 -0.139 RESID 62 (R): CB 28.971 28.971 29.588 -0.617 RESID 62 (R): H 8.034 8.034 7.406 0.628 RESID 63 (D): N 119.490 119.490 117.879 1.611 RESID 63 (D): HA 4.388 4.388 4.402 -0.014 RESID 63 (D): C 178.190 178.190 177.895 0.295 RESID 63 (D): CA 57.660 57.660 57.068 0.592 RESID 63 (D): CB 39.093 39.093 40.829 -1.736 RESID 63 (D): H 8.187 8.187 7.724 0.463 RESID 64 (H): N 119.289 119.289 119.067 0.222 RESID 64 (H): HA 4.359 4.359 4.197 0.162 RESID 64 (H): C 178.607 178.607 177.363 1.244 RESID 64 (H): CA 60.324 60.324 58.594 1.730 RESID 64 (H): CB 30.400 30.400 29.976 0.424 RESID 64 (H): H 8.250 8.250 7.475 0.775 RESID 65 (V): N 119.590 119.590 117.830 1.760 RESID 65 (V): HA 3.722 3.722 3.467 0.255 RESID 65 (V): CA 66.940 66.940 66.059 0.881 RESID 65 (V): CB 31.813 31.813 31.623 0.190 RESID 65 (V): H 7.638 7.638 7.703 -0.065 RESID 66 (N): N 121.680 121.680 117.229 4.451 RESID 66 (N): HA 5.150 5.150 4.561 0.589 RESID 66 (N): C 180.454 180.454 176.996 3.458 RESID 66 (N): CA 55.683 55.683 55.844 -0.161 RESID 66 (N): CB 37.986 37.986 38.086 -0.100 RESID 66 (N): H 8.461 8.461 7.787 0.674 RESID 67 (D): N 120.750 120.750 120.871 -0.121 RESID 67 (D): HA 4.440 4.440 4.460 -0.020 RESID 67 (D): C 177.537 177.537 177.240 0.297 RESID 67 (D): CA 56.628 56.628 55.977 0.651 RESID 67 (D): CB 40.483 40.483 40.612 -0.129 RESID 67 (D): H 8.385 8.385 7.560 0.825 RESID 68 (M): N 116.510 116.510 117.036 -0.526 RESID 68 (M): HA 4.287 4.287 4.238 0.049 RESID 68 (M): C 176.064 176.064 176.949 -0.885 RESID 68 (M): CA 56.672 56.672 56.970 -0.298 RESID 68 (M): CB 33.933 33.933 33.159 0.774 RESID 68 (M): H 7.680 7.680 7.475 0.205 RESID 69 (G): N 105.290 105.290 106.530 -1.240 RESID 69 (G): C 173.640 173.640 174.114 -0.474 RESID 69 (G): CA 44.756 44.756 45.016 -0.259 RESID 69 (G): H 8.049 8.049 7.650 0.399 RESID 70 (F): N 118.850 118.850 120.055 -1.205 RESID 70 (F): HA 4.736 4.736 4.744 -0.008 RESID 70 (F): C 172.772 172.772 174.434 -1.662 RESID 70 (F): CA 56.859 56.859 55.966 0.893 RESID 70 (F): CB 40.570 40.570 40.764 -0.194 RESID 70 (F): H 6.689 6.689 7.340 -0.651 RESID 71 (E): N 118.550 118.550 120.982 -2.432 RESID 71 (E): HA 4.710 4.710 4.562 0.148 RESID 71 (E): C 175.370 175.370 175.030 0.340 RESID 71 (E): CA 55.899 55.899 55.638 0.261 RESID 71 (E): CB 30.709 30.709 30.628 0.080 RESID 71 (E): H 8.030 8.030 8.826 -0.796 RESID 72 (A): N 129.745 129.745 127.152 2.593 RESID 72 (A): HA 5.916 5.916 5.190 0.726 RESID 72 (A): C 176.245 176.245 176.024 0.221 RESID 72 (A): CA 49.669 49.669 50.562 -0.893 RESID 72 (A): CB 22.495 22.495 21.539 0.956 RESID 72 (A): H 9.580 9.580 8.578 1.002 RESID 73 (A): N 121.581 121.581 125.325 -3.744 RESID 73 (A): HA 4.521 4.521 4.824 -0.303 RESID 73 (A): C 176.162 176.162 176.335 -0.173 RESID 73 (A): CA 50.743 50.743 50.307 0.436 RESID 73 (A): CB 22.629 22.629 21.999 0.630 RESID 73 (A): H 8.633 8.633 8.229 0.404 RESID 74 (I): N 123.360 123.360 123.363 -0.003 RESID 74 (I): HA 3.994 3.994 3.793 0.201 RESID 74 (I): C 176.217 176.217 177.189 -0.972 RESID 74 (I): CA 63.331 63.331 62.444 0.887 RESID 74 (I): CB 38.311 38.311 37.365 0.946 RESID 74 (I): H 8.962 8.962 8.649 0.313 RESID 75 (K): N 130.310 130.310 127.519 2.791 RESID 75 (K): HA 4.553 4.553 4.007 0.546 RESID 75 (K): C 175.217 175.217 176.859 -1.642 RESID 75 (K): CA 56.457 56.457 58.612 -2.155 RESID 75 (K): CB 33.272 33.272 32.456 0.816 RESID 75 (K): H 8.842 8.842 8.368 0.474 N HA C CA CB H RESID 5 (Q): 1.420 -0.144 -0.386 -0.055 0.047 0.146 RESID 6 (E): 1.093 0.631 -0.643 -1.363 2.789 0.358 RESID 7 (A): -1.340 -0.215 -1.670 -0.650 1.182 0.387 RESID 8 (V): -3.808 0.196 1.550 0.213 0.216 -0.169 RESID 9 (V): 2.198 0.347 -3.477 -0.966 0.693 0.249 RESID 10 (K): -0.238 0.092 -0.143 -0.147 0.602 0.311 RESID 11 (L): -3.735 0.536 2.561 -2.167 -2.567 0.155 RESID 12 (R): 4.254 0.332 0.273 0.824 -0.127 0.477 RESID 13 (V): -0.052 0.146 -1.537 -0.770 2.084 -0.341 RESID 14 (E): -0.304 0.238 -0.446 -1.415 0.505 0.780 RESID 15 (G): -1.068 ----- 1.699 -0.338 ----- 0.568 RESID 16 (M): 0.638 0.787 1.601 0.527 ----- 1.442 RESID 17 (T): 7.638 ----- 1.471 -4.898 ----- 0.124 RESID 18 (C): 1.542 0.369 -0.217 -1.192 1.055 0.547 RESID 20 (S): 5.045 -0.000 1.889 4.473 ----- -0.617 RESID 21 (C): 4.020 -0.151 1.529 1.608 1.600 0.044 RESID 22 (V): -2.143 -0.293 -0.041 0.644 0.614 -1.297 RESID 23 (S): -1.350 0.107 1.235 -0.614 -0.037 0.614 RESID 24 (S): 2.516 0.539 -0.267 0.639 -0.511 0.565 RESID 25 (I): 0.683 -0.223 0.494 2.136 0.870 0.715 RESID 26 (E): -2.663 -0.505 -0.608 1.466 0.398 0.689 RESID 27 (G): -3.383 ----- -0.140 0.352 ----- 0.369 RESID 28 (K): -1.621 -0.034 ----- 0.826 1.063 0.117 RESID 29 (V): -0.082 -0.319 -1.794 0.391 0.164 0.872 RESID 30 (R): -2.574 -0.240 -0.790 0.296 0.280 0.384 RESID 31 (K): -1.372 -0.106 0.136 1.002 0.038 -1.023 RESID 32 (L): -1.119 -0.074 0.306 -0.396 -0.864 -0.203 RESID 33 (Q): 0.688 -0.179 -1.184 -0.630 -0.914 0.078 RESID 34 (G): 2.332 ----- -1.000 0.686 ----- 0.974 RESID 35 (V): -1.921 -0.093 -0.336 -0.049 -1.427 -0.362 RESID 36 (V): 3.855 -0.227 0.840 -0.307 0.735 -0.003 RESID 37 (R): 2.991 0.106 -0.091 1.049 1.506 0.296 RESID 38 (V): -0.737 0.369 -2.881 -0.571 -0.807 0.376 RESID 39 (K): -1.797 0.294 -0.808 -0.307 2.301 -0.101 RESID 40 (V): 10.108 0.952 -1.449 -3.008 0.303 2.219 RESID 41 (S): -2.636 0.121 0.408 -0.875 1.016 0.836 RESID 42 (L): 2.103 0.438 2.914 0.987 1.206 0.162 RESID 44 (N): -2.139 0.037 -0.030 -0.566 -0.793 0.340 RESID 45 (Q): 2.452 -0.340 1.092 -0.236 -0.469 0.093 RESID 46 (E): 0.092 0.844 -0.075 0.413 1.447 -0.000 RESID 47 (A): 1.002 0.356 -0.280 -0.845 0.680 0.240 RESID 48 (V): -0.789 -0.027 1.339 1.080 -0.943 0.157 RESID 49 (I): 0.485 0.368 -0.237 -0.311 0.866 -0.019 RESID 50 (T): 0.928 0.675 0.575 -0.602 -0.596 0.721 RESID 51 (Y): 1.840 0.671 -0.830 -0.301 0.743 0.429 RESID 52 (Q): 2.607 0.452 1.115 0.452 ----- 0.566 RESID 53 (P): ----- ----- ----- -1.011 0.398 ----- RESID 54 (Y): -2.087 -0.071 0.583 -0.539 -1.425 -0.067 RESID 55 (L): 0.092 -0.032 -1.057 0.088 2.445 0.634 RESID 56 (I): 3.254 0.036 -3.778 2.124 -0.433 0.382 RESID 57 (Q): -5.095 0.109 1.259 -2.494 1.218 -0.700 RESID 58 (P): ----- ----- ----- 0.571 -0.162 ----- RESID 59 (E): -1.608 -0.411 -0.699 1.533 -0.398 1.000 RESID 60 (D): -1.741 -0.183 0.000 -0.094 0.103 -1.289 RESID 61 (L): 1.768 -0.422 -0.748 0.629 0.174 -0.218 RESID 62 (R): -1.467 0.854 -0.294 -0.139 -0.617 0.628 RESID 63 (D): 1.611 -0.014 0.295 0.592 -1.736 0.463 RESID 64 (H): 0.222 0.162 1.244 1.730 0.424 0.775 RESID 65 (V): 1.760 0.255 ----- 0.881 0.190 -0.065 RESID 66 (N): 4.451 0.589 3.458 -0.161 -0.100 0.674 RESID 67 (D): -0.121 -0.020 0.297 0.651 -0.129 0.825 RESID 68 (M): -0.526 0.049 -0.885 -0.298 0.774 0.205 RESID 69 (G): -1.240 ----- -0.474 -0.259 ----- 0.399 RESID 70 (F): -1.205 -0.008 -1.662 0.893 -0.194 -0.651 RESID 71 (E): -2.432 0.148 0.340 0.261 0.080 -0.796 RESID 72 (A): 2.593 0.726 0.221 -0.893 0.956 1.002 RESID 73 (A): -3.744 -0.303 -0.173 0.436 0.630 0.404 RESID 74 (I): -0.003 0.201 -0.972 0.887 0.946 0.313 RESID 75 (K): 2.791 0.546 -1.642 -2.155 0.816 0.474 DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 68 Average Difference: -0.390 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 71 Average Difference: -0.142 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 66 Average Difference: 0.042 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 70 Average Difference: -0.011 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 62 Average Difference: -0.291 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 68 Average Difference: -0.265 +/- 0.579 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 118.879 2.366 RESID 4 (M): HA 4.302 4.302 4.826 -0.524 RESID 4 (M): C 175.828 175.828 175.798 0.030 RESID 4 (M): CA 56.414 56.414 54.908 1.506 RESID 4 (M): CB 32.361 32.361 32.376 -0.015 RESID 4 (M): H 8.363 8.363 7.742 0.621 RESID 5 (Q): N 121.670 121.670 119.868 1.802 RESID 5 (Q): HA 4.250 4.250 4.395 -0.145 RESID 5 (Q): C 175.245 175.245 176.026 -0.781 RESID 5 (Q): CA 56.500 56.500 55.839 0.661 RESID 5 (Q): CB 29.319 29.319 28.749 0.570 RESID 5 (Q): H 8.266 8.266 8.164 0.102 RESID 6 (E): N 120.500 120.500 118.766 1.734 RESID 6 (E): HA 4.777 4.777 4.029 0.748 RESID 6 (E): C 174.619 174.619 175.104 -0.485 RESID 6 (E): CA 55.039 55.039 56.329 -1.290 RESID 6 (E): CB 32.664 32.664 29.475 3.189 RESID 6 (E): H 8.238 8.238 7.719 0.519 RESID 7 (A): N 125.790 125.790 126.237 -0.447 RESID 7 (A): HA 4.562 4.562 4.745 -0.183 RESID 7 (A): C 173.633 173.633 175.461 -1.828 RESID 7 (A): CA 50.270 50.270 50.657 -0.387 RESID 7 (A): CB 22.412 22.412 21.960 0.452 RESID 7 (A): H 8.838 8.838 8.156 0.682 RESID 8 (V): N 117.770 117.770 120.032 -2.262 RESID 8 (V): HA 5.366 5.366 5.001 0.365 RESID 8 (V): C 176.717 176.717 175.216 1.501 RESID 8 (V): CA 60.582 60.582 60.639 -0.057 RESID 8 (V): CB 34.923 34.923 34.426 0.497 RESID 8 (V): H 8.340 8.340 8.405 -0.065 RESID 9 (V): N 128.140 128.140 126.206 1.934 RESID 9 (V): HA 4.825 4.825 4.436 0.389 RESID 9 (V): C 170.910 170.910 174.484 -3.574 RESID 9 (V): CA 59.121 59.121 60.148 -1.027 RESID 9 (V): CB 34.879 34.879 34.312 0.567 RESID 9 (V): H 9.560 9.560 9.262 0.298 RESID 10 (K): N 126.441 126.441 126.440 0.001 RESID 10 (K): HA 5.396 5.396 4.955 0.442 RESID 10 (K): C 175.078 175.078 174.987 0.091 RESID 10 (K): CA 54.395 54.395 54.570 -0.175 RESID 10 (K): CB 34.184 34.184 33.479 0.705 RESID 10 (K): H 8.821 8.821 8.537 0.284 RESID 11 (L): N 119.930 119.930 123.957 -4.027 RESID 11 (L): HA 5.371 5.371 4.903 0.468 RESID 11 (L): C 177.801 177.801 175.676 2.125 RESID 11 (L): CA 51.903 51.903 54.059 -2.156 RESID 11 (L): CB 43.914 43.914 46.177 -2.263 RESID 11 (L): H 9.277 9.277 9.127 0.150 RESID 12 (R): N 125.200 125.200 122.214 2.986 RESID 12 (R): HA 4.904 4.904 4.466 0.438 RESID 12 (R): C 175.773 175.773 175.465 0.308 RESID 12 (R): CA 55.641 55.641 55.639 0.002 RESID 12 (R): CB 31.013 31.013 31.215 -0.202 RESID 12 (R): H 9.300 9.300 8.243 1.057 RESID 13 (V): N 126.780 126.780 125.966 0.814 RESID 13 (V): HA 4.511 4.511 4.204 0.307 RESID 13 (V): C 174.564 174.564 175.860 -1.296 RESID 13 (V): CA 61.785 61.785 61.392 0.393 RESID 13 (V): CB 33.706 33.706 32.253 1.453 RESID 13 (V): H 8.110 8.110 8.172 -0.062 RESID 14 (E): N 126.510 126.510 126.623 -0.113 RESID 14 (E): HA 4.665 4.665 4.372 0.293 RESID 14 (E): C 176.426 176.426 177.364 -0.938 RESID 14 (E): CA 55.383 55.383 56.283 -0.900 RESID 14 (E): CB 31.621 31.621 30.420 1.201 RESID 14 (E): H 9.100 9.100 8.811 0.289 RESID 15 (G): N 108.020 108.020 107.163 0.857 RESID 15 (G): C 175.884 175.884 174.212 1.672 RESID 15 (G): CA 44.900 44.900 45.107 -0.207 RESID 15 (G): H 8.680 8.680 8.186 0.494 RESID 16 (M): N 120.590 120.590 120.745 -0.155 RESID 16 (M): HA 4.880 4.880 4.214 0.666 RESID 16 (M): C 177.342 177.342 175.631 1.711 RESID 16 (M): CA 56.672 56.672 56.664 0.008 RESID 16 (M): H 9.033 9.033 7.774 1.259 RESID 17 (T): N 123.321 123.321 118.343 4.978 RESID 17 (T): C 176.231 176.231 174.347 1.884 RESID 17 (T): CA 57.114 57.114 60.699 -3.585 RESID 17 (T): H 8.591 8.591 8.511 0.080 RESID 18 (C): N 120.560 120.560 119.275 1.285 RESID 18 (C): HA 5.060 5.060 4.244 0.816 RESID 18 (C): C 174.467 174.467 174.724 -0.257 RESID 18 (C): CA 57.500 57.500 60.108 -2.608 RESID 18 (C): CB 30.996 30.996 27.294 3.701 RESID 18 (C): H 8.809 8.809 8.321 0.488 RESID 20 (S): N 123.434 123.434 123.184 0.250 RESID 20 (S): HA 4.461 4.461 4.401 0.060 RESID 20 (S): C 177.009 177.009 174.959 2.050 RESID 20 (S): CA 62.214 62.214 57.875 4.339 RESID 20 (S): H 8.297 8.297 9.033 -0.736 RESID 21 (C): N 125.740 125.740 123.615 2.125 RESID 21 (C): HA 4.060 4.060 4.326 -0.266 RESID 21 (C): C 177.495 177.495 175.730 1.765 RESID 21 (C): CA 63.546 63.546 60.685 2.861 RESID 21 (C): CB 28.800 28.800 26.706 2.094 RESID 21 (C): H 7.861 7.861 8.620 -0.759 RESID 22 (V): N 118.130 118.130 120.145 -2.015 RESID 22 (V): HA 3.210 3.210 3.514 -0.304 RESID 22 (V): C 177.843 177.843 177.865 -0.022 RESID 22 (V): CA 66.425 66.425 66.837 -0.412 RESID 22 (V): CB 31.534 31.534 31.364 0.170 RESID 22 (V): H 6.860 6.860 8.026 -1.166 RESID 23 (S): N 112.820 112.820 114.484 -1.664 RESID 23 (S): HA 4.220 4.220 4.142 0.078 RESID 23 (S): C 178.162 178.162 176.711 1.451 RESID 23 (S): CA 61.398 61.398 61.938 -0.540 RESID 23 (S): CB 62.550 62.550 62.775 -0.225 RESID 23 (S): H 8.341 8.341 7.820 0.521 RESID 24 (S): N 119.341 119.341 117.789 1.552 RESID 24 (S): HA 4.859 4.859 4.269 0.590 RESID 24 (S): C 176.856 176.856 176.385 0.471 RESID 24 (S): CA 61.570 61.570 61.886 -0.316 RESID 24 (S): CB 62.506 62.506 63.290 -0.784 RESID 24 (S): H 8.286 8.286 7.718 0.568 RESID 25 (I): N 122.340 122.340 122.071 0.269 RESID 25 (I): HA 3.592 3.592 3.972 -0.380 RESID 25 (I): C 177.912 177.912 177.878 0.034 RESID 25 (I): CA 66.038 66.038 64.388 1.650 RESID 25 (I): CB 38.485 38.485 37.619 0.866 RESID 25 (I): H 8.057 8.057 7.820 0.237 RESID 26 (E): N 117.081 117.081 119.712 -2.631 RESID 26 (E): HA 3.555 3.555 4.065 -0.510 RESID 26 (E): C 178.523 178.523 179.101 -0.578 RESID 26 (E): CA 60.625 60.625 59.709 0.916 RESID 26 (E): CB 29.821 29.821 29.302 0.519 RESID 26 (E): H 8.504 8.504 8.044 0.460 RESID 27 (G): N 102.731 102.731 106.972 -4.241 RESID 27 (G): C 175.925 175.925 176.215 -0.290 RESID 27 (G): CA 46.833 46.833 46.880 -0.047 RESID 27 (G): H 8.231 8.231 7.833 0.398 RESID 28 (K): N 119.316 119.316 121.259 -1.943 RESID 28 (K): HA 4.110 4.110 4.110 0.000 RESID 28 (K): CA 59.029 59.029 58.644 0.385 RESID 28 (K): CB 32.916 32.916 32.001 0.916 RESID 28 (K): H 7.640 7.640 7.451 0.189 RESID 29 (V): N 118.845 118.845 118.098 0.747 RESID 29 (V): HA 3.450 3.450 3.736 -0.286 RESID 29 (V): C 177.259 177.259 178.445 -1.186 RESID 29 (V): CA 65.737 65.737 66.754 -1.017 RESID 29 (V): CB 31.317 31.317 31.707 -0.390 RESID 29 (V): H 8.577 8.577 7.587 0.990 RESID 30 (R): N 115.480 115.480 117.438 -1.958 RESID 30 (R): HA 3.820 3.820 4.088 -0.268 RESID 30 (R): C 176.717 176.717 177.239 -0.522 RESID 30 (R): CA 58.648 58.648 58.228 0.420 RESID 30 (R): CB 30.101 30.101 29.691 0.410 RESID 30 (R): H 8.083 8.083 7.763 0.320 RESID 31 (K): N 114.395 114.395 116.079 -1.684 RESID 31 (K): HA 4.191 4.191 4.268 -0.077 RESID 31 (K): C 176.870 176.870 176.690 0.180 RESID 31 (K): CA 56.242 56.242 55.493 0.749 RESID 31 (K): CB 32.924 32.924 32.811 0.113 RESID 31 (K): H 6.757 6.757 7.776 -1.019 RESID 32 (L): N 121.290 121.290 121.871 -0.581 RESID 32 (L): HA 4.095 4.095 4.151 -0.056 RESID 32 (L): C 177.398 177.398 177.260 0.138 RESID 32 (L): CA 54.653 54.653 54.452 0.201 RESID 32 (L): CB 41.308 41.308 42.163 -0.855 RESID 32 (L): H 7.386 7.386 7.546 -0.160 RESID 33 (Q): N 124.330 124.330 124.645 -0.315 RESID 33 (Q): HA 4.090 4.090 4.238 -0.148 RESID 33 (Q): C 175.661 175.661 177.045 -1.384 RESID 33 (Q): CA 56.895 56.895 57.757 -0.862 RESID 33 (Q): CB 28.077 28.077 29.032 -0.955 RESID 33 (Q): H 8.650 8.650 8.580 0.070 RESID 34 (G): N 109.990 109.990 107.550 2.440 RESID 34 (G): C 173.911 173.911 175.064 -1.153 RESID 34 (G): CA 45.544 45.544 45.127 0.417 RESID 34 (G): H 8.759 8.759 7.908 0.851 RESID 35 (V): N 119.540 119.540 121.481 -1.941 RESID 35 (V): HA 3.850 3.850 4.009 -0.159 RESID 35 (V): C 175.759 175.759 176.363 -0.604 RESID 35 (V): CA 63.803 63.803 64.024 -0.221 RESID 35 (V): CB 31.426 31.426 32.771 -1.345 RESID 35 (V): H 7.600 7.600 7.828 -0.228 RESID 36 (V): N 130.030 130.030 126.636 3.394 RESID 36 (V): HA 3.912 3.912 4.048 -0.136 RESID 36 (V): C 176.023 176.023 176.022 0.001 RESID 36 (V): CA 64.200 64.200 63.789 0.411 RESID 36 (V): CB 33.680 33.680 32.580 1.100 RESID 36 (V): H 9.141 9.141 8.676 0.465 RESID 37 (R): N 116.750 116.750 116.270 0.480 RESID 37 (R): HA 4.641 4.641 4.555 0.086 RESID 37 (R): C 173.230 173.230 173.410 -0.180 RESID 37 (R): CA 55.581 55.581 55.479 0.102 RESID 37 (R): CB 33.937 33.937 34.721 -0.784 RESID 37 (R): H 7.859 7.859 7.704 0.155 RESID 38 (V): N 119.900 119.900 117.108 2.792 RESID 38 (V): HA 4.979 4.979 4.827 0.152 RESID 38 (V): C 171.841 171.841 174.313 -2.472 RESID 38 (V): CA 59.637 59.637 60.715 -1.078 RESID 38 (V): CB 33.359 33.359 34.003 -0.644 RESID 38 (V): H 8.785 8.785 8.732 0.053 RESID 39 (K): N 126.750 126.750 127.742 -0.992 RESID 39 (K): HA 4.810 4.810 4.648 0.162 RESID 39 (K): C 175.634 175.634 174.584 1.050 RESID 39 (K): CA 54.438 54.438 54.343 0.095 RESID 39 (K): CB 35.357 35.357 34.397 0.960 RESID 39 (K): H 8.360 8.360 8.405 -0.045 RESID 40 (V): N 131.410 131.410 125.479 5.931 RESID 40 (V): HA 4.787 4.787 4.377 0.410 RESID 40 (V): C 173.522 173.522 175.327 -1.805 RESID 40 (V): CA 60.968 60.968 60.431 0.537 RESID 40 (V): CB 32.403 32.403 33.537 -1.134 RESID 40 (V): H 10.183 10.183 8.498 1.685 RESID 41 (S): N 120.470 120.470 121.854 -1.384 RESID 41 (S): HA 4.852 4.852 4.775 0.077 RESID 41 (S): C 175.217 175.217 175.162 0.055 RESID 41 (S): CA 55.039 55.039 55.592 -0.553 RESID 41 (S): CB 64.710 64.710 63.289 1.421 RESID 41 (S): H 8.868 8.868 8.229 0.639 RESID 42 (L): N 130.390 130.390 126.953 3.437 RESID 42 (L): HA 4.810 4.810 4.588 0.222 RESID 42 (L): C 179.982 179.982 176.969 3.013 RESID 42 (L): CA 57.875 57.875 56.384 1.491 RESID 42 (L): CB 42.030 42.030 40.955 1.075 RESID 42 (L): H 8.998 8.998 8.660 0.338 RESID 44 (N): N 116.079 116.079 117.940 -1.861 RESID 44 (N): HA 4.844 4.844 4.884 -0.040 RESID 44 (N): C 173.786 173.786 174.314 -0.528 RESID 44 (N): CA 52.290 52.290 52.250 0.040 RESID 44 (N): CB 38.180 38.180 39.231 -1.051 RESID 44 (N): H 7.812 7.812 7.492 0.320 RESID 45 (Q): N 117.658 117.658 114.081 3.577 RESID 45 (Q): HA 3.601 3.601 3.869 -0.268 RESID 45 (Q): C 175.314 175.314 173.826 1.488 RESID 45 (Q): CA 56.930 56.930 57.186 -0.256 RESID 45 (Q): CB 26.061 26.061 26.023 0.038 RESID 45 (Q): H 7.679 7.679 7.736 -0.057 RESID 46 (E): N 116.510 116.510 116.492 0.018 RESID 46 (E): HA 5.694 5.694 4.806 0.888 RESID 46 (E): C 173.869 173.869 173.816 0.053 RESID 46 (E): CA 54.395 54.395 53.936 0.459 RESID 46 (E): CB 35.531 35.531 34.207 1.324 RESID 46 (E): H 7.780 7.780 7.713 0.067 RESID 47 (A): N 124.870 124.870 122.224 2.646 RESID 47 (A): HA 5.107 5.107 4.608 0.499 RESID 47 (A): C 174.758 174.758 174.968 -0.210 RESID 47 (A): CA 49.798 49.798 50.878 -1.080 RESID 47 (A): CB 22.076 22.076 21.698 0.378 RESID 47 (A): H 9.170 9.170 9.072 0.098 RESID 48 (V): N 123.890 123.890 124.362 -0.472 RESID 48 (V): HA 4.572 4.572 4.765 -0.193 RESID 48 (V): C 176.217 176.217 175.014 1.203 RESID 48 (V): CA 62.644 62.644 60.243 2.401 RESID 48 (V): CB 32.533 32.533 33.373 -0.840 RESID 48 (V): H 8.930 8.930 8.811 0.119 RESID 49 (I): N 129.890 129.890 128.387 1.503 RESID 49 (I): HA 4.840 4.840 4.461 0.379 RESID 49 (I): C 174.619 174.619 174.845 -0.226 RESID 49 (I): CA 60.410 60.410 60.677 -0.267 RESID 49 (I): CB 40.917 40.917 40.245 0.672 RESID 49 (I): H 9.340 9.340 9.363 -0.023 RESID 50 (T): N 125.910 125.910 124.920 0.990 RESID 50 (T): HA 5.486 5.486 4.774 0.712 RESID 50 (T): C 174.286 174.286 173.688 0.598 RESID 50 (T): CA 61.871 61.871 62.781 -0.910 RESID 50 (T): CB 68.762 68.762 69.414 -0.652 RESID 50 (T): H 9.225 9.225 9.045 0.180 RESID 51 (Y): N 127.720 127.720 125.598 2.122 RESID 51 (Y): HA 5.665 5.665 4.963 0.702 RESID 51 (Y): C 171.758 171.758 172.872 -1.114 RESID 51 (Y): CA 55.125 55.125 55.437 -0.312 RESID 51 (Y): CB 41.544 41.544 40.673 0.870 RESID 51 (Y): H 9.846 9.846 9.397 0.449 RESID 52 (Q): N 120.470 120.470 118.235 2.235 RESID 52 (Q): HA 5.023 5.023 4.612 0.411 RESID 52 (Q): C 175.286 175.286 173.995 1.291 RESID 52 (Q): CA 51.989 51.989 51.095 0.894 RESID 52 (Q): H 9.072 9.072 8.553 0.519 RESID 53 (P): CA 63.718 63.718 64.353 -0.635 RESID 53 (P): CB 32.403 32.403 32.121 0.282 RESID 54 (Y): N 114.650 114.650 117.611 -2.961 RESID 54 (Y): HA 4.401 4.401 4.436 -0.035 RESID 54 (Y): C 175.689 175.689 175.147 0.542 RESID 54 (Y): CA 58.734 58.734 58.955 -0.221 RESID 54 (Y): CB 37.572 37.572 38.679 -1.107 RESID 54 (Y): H 8.158 8.158 8.081 0.077 RESID 55 (L): N 117.788 117.788 117.780 0.008 RESID 55 (L): HA 4.412 4.412 4.411 0.001 RESID 55 (L): C 175.786 175.786 176.830 -1.044 RESID 55 (L): CA 55.039 55.039 54.994 0.045 RESID 55 (L): CB 45.869 45.869 43.384 2.485 RESID 55 (L): H 7.968 7.968 7.286 0.682 RESID 56 (I): N 121.565 121.565 118.505 3.060 RESID 56 (I): HA 4.421 4.421 4.378 0.043 RESID 56 (I): C 170.396 170.396 174.323 -3.927 RESID 56 (I): CA 61.355 61.355 59.249 2.106 RESID 56 (I): CB 40.787 40.787 41.671 -0.884 RESID 56 (I): H 8.211 8.211 7.965 0.246 RESID 57 (Q): N 119.400 119.400 124.439 -5.039 RESID 57 (Q): HA 4.993 4.993 4.822 0.171 RESID 57 (Q): C 175.911 175.911 174.954 0.957 RESID 57 (Q): CA 52.247 52.247 54.540 -2.293 RESID 57 (Q): CB 29.884 29.884 29.115 0.769 RESID 57 (Q): H 7.953 7.953 8.665 -0.712 RESID 58 (P): CA 66.080 66.080 65.622 0.458 RESID 58 (P): CB 31.800 31.800 31.801 -0.001 RESID 59 (E): N 116.700 116.700 119.067 -2.367 RESID 59 (E): HA 3.577 3.577 3.976 -0.399 RESID 59 (E): C 177.634 177.634 178.280 -0.646 RESID 59 (E): CA 61.355 61.355 59.970 1.385 RESID 59 (E): CB 28.407 28.407 28.950 -0.543 RESID 59 (E): H 9.588 9.588 8.621 0.967 RESID 60 (D): N 116.670 116.670 118.506 -1.836 RESID 60 (D): HA 4.271 4.271 4.416 -0.145 RESID 60 (D): C 178.898 178.898 178.503 0.395 RESID 60 (D): CA 56.887 56.887 57.314 -0.427 RESID 60 (D): CB 40.726 40.726 40.483 0.243 RESID 60 (D): H 6.994 6.994 8.339 -1.345 RESID 61 (L): N 120.023 120.023 118.628 1.395 RESID 61 (L): HA 3.759 3.759 4.213 -0.454 RESID 61 (L): C 177.009 177.009 178.152 -1.143 RESID 61 (L): CA 58.219 58.219 57.735 0.484 RESID 61 (L): CB 41.565 41.565 41.394 0.171 RESID 61 (L): H 7.220 7.220 7.508 -0.288 RESID 62 (R): N 117.758 117.758 119.432 -1.674 RESID 62 (R): HA 4.710 4.710 3.811 0.899 RESID 62 (R): C 177.676 177.676 177.412 0.264 RESID 62 (R): CA 59.422 59.422 60.141 -0.719 RESID 62 (R): CB 28.971 28.971 29.690 -0.719 RESID 62 (R): H 8.034 8.034 7.700 0.334 RESID 63 (D): N 119.490 119.490 117.666 1.824 RESID 63 (D): HA 4.388 4.388 4.391 -0.003 RESID 63 (D): C 178.190 178.190 178.197 -0.007 RESID 63 (D): CA 57.660 57.660 56.982 0.678 RESID 63 (D): CB 39.093 39.093 40.816 -1.723 RESID 63 (D): H 8.187 8.187 7.915 0.272 RESID 64 (H): N 119.289 119.289 119.683 -0.394 RESID 64 (H): HA 4.359 4.359 4.354 0.005 RESID 64 (H): C 178.607 178.607 177.424 1.183 RESID 64 (H): CA 60.324 60.324 58.458 1.866 RESID 64 (H): CB 30.400 30.400 29.608 0.792 RESID 64 (H): H 8.250 8.250 7.417 0.833 RESID 65 (V): N 119.590 119.590 118.870 0.720 RESID 65 (V): HA 3.722 3.722 3.281 0.441 RESID 65 (V): CA 66.940 66.940 66.438 0.502 RESID 65 (V): CB 31.813 31.813 31.269 0.544 RESID 65 (V): H 7.638 7.638 7.699 -0.061 RESID 66 (N): N 121.680 121.680 118.021 3.659 RESID 66 (N): HA 5.150 5.150 4.553 0.597 RESID 66 (N): C 180.454 180.454 177.503 2.951 RESID 66 (N): CA 55.683 55.683 55.601 0.082 RESID 66 (N): CB 37.986 37.986 38.068 -0.082 RESID 66 (N): H 8.461 8.461 7.767 0.694 RESID 67 (D): N 120.750 120.750 121.082 -0.332 RESID 67 (D): HA 4.440 4.440 4.456 -0.016 RESID 67 (D): C 177.537 177.537 177.388 0.149 RESID 67 (D): CA 56.628 56.628 56.454 0.174 RESID 67 (D): CB 40.483 40.483 40.608 -0.125 RESID 67 (D): H 8.385 8.385 7.736 0.649 RESID 68 (M): N 116.510 116.510 116.514 -0.004 RESID 68 (M): HA 4.287 4.287 4.280 0.007 RESID 68 (M): C 176.064 176.064 177.171 -1.107 RESID 68 (M): CA 56.672 56.672 55.683 0.989 RESID 68 (M): CB 33.933 33.933 33.101 0.832 RESID 68 (M): H 7.680 7.680 7.424 0.256 RESID 69 (G): N 105.290 105.290 107.884 -2.594 RESID 69 (G): C 173.640 173.640 173.809 -0.169 RESID 69 (G): CA 44.756 44.756 45.289 -0.533 RESID 69 (G): H 8.049 8.049 8.098 -0.049 RESID 70 (F): N 118.850 118.850 118.972 -0.122 RESID 70 (F): HA 4.736 4.736 4.704 0.032 RESID 70 (F): C 172.772 172.772 176.067 -3.295 RESID 70 (F): CA 56.859 56.859 55.921 0.938 RESID 70 (F): CB 40.570 40.570 39.951 0.619 RESID 70 (F): H 6.689 6.689 7.385 -0.696 RESID 71 (E): N 118.550 118.550 119.900 -1.350 RESID 71 (E): HA 4.710 4.710 4.398 0.312 RESID 71 (E): C 175.370 175.370 175.555 -0.185 RESID 71 (E): CA 55.899 55.899 55.279 0.620 RESID 71 (E): CB 30.709 30.709 29.984 0.725 RESID 71 (E): H 8.030 8.030 8.953 -0.923 RESID 72 (A): N 129.745 129.745 121.961 7.784 RESID 72 (A): HA 5.916 5.916 4.260 1.656 RESID 72 (A): C 176.245 176.245 176.746 -0.501 RESID 72 (A): CA 49.669 49.669 52.670 -3.001 RESID 72 (A): CB 22.495 22.495 19.439 3.057 RESID 72 (A): H 9.580 9.580 7.738 1.842 RESID 73 (A): N 121.581 121.581 125.216 -3.635 RESID 73 (A): HA 4.521 4.521 4.684 -0.163 RESID 73 (A): C 176.162 176.162 175.735 0.427 RESID 73 (A): CA 50.743 50.743 50.351 0.392 RESID 73 (A): CB 22.629 22.629 22.132 0.497 RESID 73 (A): H 8.633 8.633 7.971 0.662 RESID 74 (I): N 123.360 123.360 121.162 2.198 RESID 74 (I): HA 3.994 3.994 3.894 0.100 RESID 74 (I): C 176.217 176.217 177.340 -1.123 RESID 74 (I): CA 63.331 63.331 61.180 2.151 RESID 74 (I): CB 38.311 38.311 36.431 1.880 RESID 74 (I): H 8.962 8.962 8.548 0.414 RESID 75 (K): N 130.310 130.310 128.158 2.152 RESID 75 (K): HA 4.553 4.553 4.012 0.541 RESID 75 (K): C 175.217 175.217 176.355 -1.138 RESID 75 (K): CA 56.457 56.457 58.459 -2.002 RESID 75 (K): CB 33.272 33.272 32.583 0.689 RESID 75 (K): H 8.842 8.842 8.409 0.433 N HA C CA CB H RESID 5 (Q): 1.802 -0.145 -0.781 0.661 0.570 0.102 RESID 6 (E): 1.734 0.748 -0.485 -1.290 3.189 0.519 RESID 7 (A): -0.447 -0.183 -1.828 -0.387 0.452 0.682 RESID 8 (V): -2.262 0.365 1.501 -0.057 0.497 -0.065 RESID 9 (V): 1.934 0.389 -3.574 -1.027 0.567 0.298 RESID 10 (K): 0.001 0.442 0.091 -0.175 0.705 0.284 RESID 11 (L): -4.027 0.468 2.125 -2.156 -2.263 0.150 RESID 12 (R): 2.986 0.438 0.308 0.002 -0.202 1.057 RESID 13 (V): 0.814 0.307 -1.296 0.393 1.453 -0.062 RESID 14 (E): -0.113 0.293 -0.938 -0.900 1.201 0.289 RESID 15 (G): 0.857 ----- 1.672 -0.207 ----- 0.494 RESID 16 (M): -0.155 0.666 1.711 0.008 ----- 1.259 RESID 17 (T): 4.978 ----- 1.884 -3.585 ----- 0.080 RESID 18 (C): 1.285 0.816 -0.257 -2.608 3.701 0.488 RESID 20 (S): 0.250 0.060 2.050 4.339 ----- -0.736 RESID 21 (C): 2.125 -0.266 1.765 2.861 2.094 -0.759 RESID 22 (V): -2.015 -0.304 -0.022 -0.412 0.170 -1.166 RESID 23 (S): -1.664 0.078 1.451 -0.540 -0.225 0.521 RESID 24 (S): 1.552 0.590 0.471 -0.316 -0.784 0.568 RESID 25 (I): 0.269 -0.380 0.034 1.650 0.866 0.237 RESID 26 (E): -2.631 -0.510 -0.578 0.916 0.519 0.460 RESID 27 (G): -4.241 ----- -0.290 -0.047 ----- 0.398 RESID 28 (K): -1.943 0.000 ----- 0.385 0.916 0.189 RESID 29 (V): 0.747 -0.286 -1.186 -1.017 -0.390 0.990 RESID 30 (R): -1.958 -0.268 -0.522 0.420 0.410 0.320 RESID 31 (K): -1.684 -0.077 0.180 0.749 0.113 -1.019 RESID 32 (L): -0.581 -0.056 0.138 0.201 -0.855 -0.160 RESID 33 (Q): -0.315 -0.148 -1.384 -0.862 -0.955 0.070 RESID 34 (G): 2.440 ----- -1.153 0.417 ----- 0.851 RESID 35 (V): -1.941 -0.159 -0.604 -0.221 -1.345 -0.228 RESID 36 (V): 3.394 -0.136 0.001 0.411 1.100 0.465 RESID 37 (R): 0.480 0.086 -0.180 0.102 -0.784 0.155 RESID 38 (V): 2.792 0.152 -2.472 -1.078 -0.644 0.053 RESID 39 (K): -0.992 0.162 1.050 0.095 0.960 -0.045 RESID 40 (V): 5.931 0.410 -1.805 0.537 -1.134 1.685 RESID 41 (S): -1.384 0.077 0.055 -0.553 1.421 0.639 RESID 42 (L): 3.437 0.222 3.013 1.491 1.075 0.338 RESID 44 (N): -1.861 -0.040 -0.528 0.040 -1.051 0.320 RESID 45 (Q): 3.577 -0.268 1.488 -0.256 0.038 -0.057 RESID 46 (E): 0.018 0.888 0.053 0.459 1.324 0.067 RESID 47 (A): 2.646 0.499 -0.210 -1.080 0.378 0.098 RESID 48 (V): -0.472 -0.193 1.203 2.401 -0.840 0.119 RESID 49 (I): 1.503 0.379 -0.226 -0.267 0.672 -0.023 RESID 50 (T): 0.990 0.712 0.598 -0.910 -0.652 0.180 RESID 51 (Y): 2.122 0.702 -1.114 -0.312 0.870 0.449 RESID 52 (Q): 2.235 0.411 1.291 0.894 ----- 0.519 RESID 53 (P): ----- ----- ----- -0.635 0.282 ----- RESID 54 (Y): -2.961 -0.035 0.542 -0.221 -1.107 0.077 RESID 55 (L): 0.008 0.001 -1.044 0.045 2.485 0.682 RESID 56 (I): 3.060 0.043 -3.927 2.106 -0.884 0.246 RESID 57 (Q): -5.039 0.171 0.957 -2.293 0.769 -0.712 RESID 58 (P): ----- ----- ----- 0.458 -0.001 ----- RESID 59 (E): -2.367 -0.399 -0.646 1.385 -0.543 0.967 RESID 60 (D): -1.836 -0.145 0.395 -0.427 0.243 -1.345 RESID 61 (L): 1.395 -0.454 -1.143 0.484 0.171 -0.288 RESID 62 (R): -1.674 0.899 0.264 -0.719 -0.719 0.334 RESID 63 (D): 1.824 -0.003 -0.007 0.678 -1.723 0.272 RESID 64 (H): -0.394 0.005 1.183 1.866 0.792 0.833 RESID 65 (V): 0.720 0.441 ----- 0.502 0.544 -0.061 RESID 66 (N): 3.659 0.597 2.951 0.082 -0.082 0.694 RESID 67 (D): -0.332 -0.016 0.149 0.174 -0.125 0.649 RESID 68 (M): -0.004 0.007 -1.107 0.989 0.832 0.256 RESID 69 (G): -2.594 ----- -0.169 -0.533 ----- -0.049 RESID 70 (F): -0.122 0.032 -3.295 0.938 0.619 -0.696 RESID 71 (E): -1.350 0.312 -0.185 0.620 0.725 -0.923 RESID 72 (A): 7.784 1.656 -0.501 -3.001 3.057 1.842 RESID 73 (A): -3.635 -0.163 0.427 0.392 0.497 0.662 RESID 74 (I): 2.198 0.100 -1.123 2.151 1.880 0.414 RESID 75 (K): 2.152 0.541 -1.138 -2.002 0.689 0.433 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 68 Average Difference: -0.369 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 71 Average Difference: -0.164 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 66 Average Difference: 0.071 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 70 Average Difference: -0.053 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 62 Average Difference: -0.347 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 68 Average Difference: -0.235 +/- 0.583 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 119.490 1.755 RESID 4 (M): HA 4.302 4.302 4.802 -0.500 RESID 4 (M): C 175.828 175.828 175.489 0.339 RESID 4 (M): CA 56.414 56.414 55.113 1.301 RESID 4 (M): CB 32.361 32.361 34.626 -2.265 RESID 4 (M): H 8.363 8.363 7.657 0.706 RESID 5 (Q): N 121.670 121.670 121.723 -0.053 RESID 5 (Q): HA 4.250 4.250 4.356 -0.106 RESID 5 (Q): C 175.245 175.245 175.796 -0.551 RESID 5 (Q): CA 56.500 56.500 56.136 0.364 RESID 5 (Q): CB 29.319 29.319 29.412 -0.093 RESID 5 (Q): H 8.266 8.266 8.626 -0.360 RESID 6 (E): N 120.500 120.500 119.271 1.229 RESID 6 (E): HA 4.777 4.777 3.980 0.797 RESID 6 (E): C 174.619 174.619 175.102 -0.483 RESID 6 (E): CA 55.039 55.039 56.634 -1.595 RESID 6 (E): CB 32.664 32.664 29.656 3.008 RESID 6 (E): H 8.238 8.238 7.790 0.448 RESID 7 (A): N 125.790 125.790 126.862 -1.072 RESID 7 (A): HA 4.562 4.562 4.842 -0.280 RESID 7 (A): C 173.633 173.633 175.277 -1.644 RESID 7 (A): CA 50.270 50.270 50.843 -0.573 RESID 7 (A): CB 22.412 22.412 22.149 0.263 RESID 7 (A): H 8.838 8.838 8.359 0.479 RESID 8 (V): N 117.770 117.770 120.525 -2.755 RESID 8 (V): HA 5.366 5.366 4.966 0.400 RESID 8 (V): C 176.717 176.717 175.122 1.595 RESID 8 (V): CA 60.582 60.582 60.975 -0.393 RESID 8 (V): CB 34.923 34.923 34.603 0.320 RESID 8 (V): H 8.340 8.340 8.371 -0.031 RESID 9 (V): N 128.140 128.140 126.317 1.823 RESID 9 (V): HA 4.825 4.825 4.508 0.317 RESID 9 (V): C 170.910 170.910 173.679 -2.769 RESID 9 (V): CA 59.121 59.121 59.788 -0.667 RESID 9 (V): CB 34.879 34.879 35.355 -0.475 RESID 9 (V): H 9.560 9.560 9.232 0.328 RESID 10 (K): N 126.441 126.441 127.808 -1.367 RESID 10 (K): HA 5.396 5.396 4.989 0.407 RESID 10 (K): C 175.078 175.078 174.786 0.292 RESID 10 (K): CA 54.395 54.395 54.166 0.229 RESID 10 (K): CB 34.184 34.184 33.771 0.413 RESID 10 (K): H 8.821 8.821 8.390 0.431 RESID 11 (L): N 119.930 119.930 123.932 -4.002 RESID 11 (L): HA 5.371 5.371 5.124 0.247 RESID 11 (L): C 177.801 177.801 175.796 2.005 RESID 11 (L): CA 51.903 51.903 53.999 -2.096 RESID 11 (L): CB 43.914 43.914 45.916 -2.002 RESID 11 (L): H 9.277 9.277 9.139 0.138 RESID 12 (R): N 125.200 125.200 122.373 2.827 RESID 12 (R): HA 4.904 4.904 4.463 0.441 RESID 12 (R): C 175.773 175.773 175.522 0.251 RESID 12 (R): CA 55.641 55.641 55.755 -0.114 RESID 12 (R): CB 31.013 31.013 31.132 -0.119 RESID 12 (R): H 9.300 9.300 8.305 0.995 RESID 13 (V): N 126.780 126.780 127.153 -0.373 RESID 13 (V): HA 4.511 4.511 4.070 0.441 RESID 13 (V): C 174.564 174.564 175.103 -0.539 RESID 13 (V): CA 61.785 61.785 62.409 -0.624 RESID 13 (V): CB 33.706 33.706 32.336 1.370 RESID 13 (V): H 8.110 8.110 8.005 0.105 RESID 14 (E): N 126.510 126.510 124.899 1.611 RESID 14 (E): HA 4.665 4.665 4.379 0.286 RESID 14 (E): C 176.426 176.426 177.146 -0.720 RESID 14 (E): CA 55.383 55.383 56.630 -1.247 RESID 14 (E): CB 31.621 31.621 30.371 1.250 RESID 14 (E): H 9.100 9.100 8.734 0.366 RESID 15 (G): N 108.020 108.020 107.647 0.373 RESID 15 (G): C 175.884 175.884 175.340 0.544 RESID 15 (G): CA 44.900 44.900 45.238 -0.338 RESID 15 (G): H 8.680 8.680 8.089 0.591 RESID 16 (M): N 120.590 120.590 119.584 1.006 RESID 16 (M): HA 4.880 4.880 4.383 0.497 RESID 16 (M): C 177.342 177.342 176.316 1.026 RESID 16 (M): CA 56.672 56.672 56.492 0.180 RESID 16 (M): H 9.033 9.033 8.141 0.892 RESID 17 (T): N 123.321 123.321 112.225 11.096 RESID 17 (T): C 176.231 176.231 175.189 1.042 RESID 17 (T): CA 57.114 57.114 64.441 -7.327 RESID 17 (T): H 8.591 8.591 8.044 0.547 RESID 18 (C): N 120.560 120.560 123.645 -3.085 RESID 18 (C): HA 5.060 5.060 4.511 0.549 RESID 18 (C): C 174.467 174.467 173.701 0.766 RESID 18 (C): CA 57.500 57.500 58.788 -1.288 RESID 18 (C): CB 30.996 30.996 26.484 4.512 RESID 18 (C): H 8.809 8.809 7.774 1.035 RESID 20 (S): N 123.434 123.434 118.405 5.029 RESID 20 (S): HA 4.461 4.461 4.476 -0.015 RESID 20 (S): C 177.009 177.009 175.690 1.319 RESID 20 (S): CA 62.214 62.214 58.953 3.261 RESID 20 (S): H 8.297 8.297 8.487 -0.190 RESID 21 (C): N 125.740 125.740 123.781 1.959 RESID 21 (C): HA 4.060 4.060 4.333 -0.273 RESID 21 (C): C 177.495 177.495 176.130 1.365 RESID 21 (C): CA 63.546 63.546 62.342 1.204 RESID 21 (C): CB 28.800 28.800 27.459 1.341 RESID 21 (C): H 7.861 7.861 8.167 -0.306 RESID 22 (V): N 118.130 118.130 120.347 -2.217 RESID 22 (V): HA 3.210 3.210 3.499 -0.289 RESID 22 (V): C 177.843 177.843 178.091 -0.248 RESID 22 (V): CA 66.425 66.425 67.246 -0.821 RESID 22 (V): CB 31.534 31.534 31.583 -0.049 RESID 22 (V): H 6.860 6.860 8.298 -1.438 RESID 23 (S): N 112.820 112.820 113.561 -0.741 RESID 23 (S): HA 4.220 4.220 4.196 0.024 RESID 23 (S): C 178.162 178.162 176.592 1.570 RESID 23 (S): CA 61.398 61.398 61.760 -0.362 RESID 23 (S): CB 62.550 62.550 62.613 -0.063 RESID 23 (S): H 8.341 8.341 7.759 0.582 RESID 24 (S): N 119.341 119.341 118.242 1.099 RESID 24 (S): HA 4.859 4.859 4.275 0.584 RESID 24 (S): C 176.856 176.856 176.870 -0.014 RESID 24 (S): CA 61.570 61.570 61.152 0.418 RESID 24 (S): CB 62.506 62.506 62.965 -0.459 RESID 24 (S): H 8.286 8.286 7.541 0.745 RESID 25 (I): N 122.340 122.340 122.027 0.313 RESID 25 (I): HA 3.592 3.592 3.841 -0.249 RESID 25 (I): C 177.912 177.912 178.058 -0.146 RESID 25 (I): CA 66.038 66.038 65.166 0.872 RESID 25 (I): CB 38.485 38.485 38.026 0.459 RESID 25 (I): H 8.057 8.057 8.582 -0.525 RESID 26 (E): N 117.081 117.081 119.921 -2.840 RESID 26 (E): HA 3.555 3.555 4.033 -0.478 RESID 26 (E): C 178.523 178.523 179.551 -1.028 RESID 26 (E): CA 60.625 60.625 59.946 0.679 RESID 26 (E): CB 29.821 29.821 29.285 0.536 RESID 26 (E): H 8.504 8.504 7.725 0.779 RESID 27 (G): N 102.731 102.731 106.700 -3.969 RESID 27 (G): C 175.925 175.925 176.295 -0.370 RESID 27 (G): CA 46.833 46.833 46.601 0.232 RESID 27 (G): H 8.231 8.231 7.793 0.438 RESID 28 (K): N 119.316 119.316 121.996 -2.680 RESID 28 (K): HA 4.110 4.110 4.184 -0.074 RESID 28 (K): CA 59.029 59.029 58.288 0.741 RESID 28 (K): CB 32.916 32.916 32.117 0.799 RESID 28 (K): H 7.640 7.640 7.427 0.213 RESID 29 (V): N 118.845 118.845 119.396 -0.551 RESID 29 (V): HA 3.450 3.450 3.716 -0.266 RESID 29 (V): C 177.259 177.259 177.837 -0.578 RESID 29 (V): CA 65.737 65.737 65.193 0.544 RESID 29 (V): CB 31.317 31.317 31.623 -0.307 RESID 29 (V): H 8.577 8.577 7.646 0.931 RESID 30 (R): N 115.480 115.480 117.877 -2.397 RESID 30 (R): HA 3.820 3.820 4.085 -0.265 RESID 30 (R): C 176.717 176.717 177.085 -0.368 RESID 30 (R): CA 58.648 58.648 58.377 0.271 RESID 30 (R): CB 30.101 30.101 30.215 -0.115 RESID 30 (R): H 8.083 8.083 7.497 0.586 RESID 31 (K): N 114.395 114.395 116.328 -1.933 RESID 31 (K): HA 4.191 4.191 4.297 -0.106 RESID 31 (K): C 176.870 176.870 177.119 -0.249 RESID 31 (K): CA 56.242 56.242 56.722 -0.480 RESID 31 (K): CB 32.924 32.924 32.615 0.309 RESID 31 (K): H 6.757 6.757 7.863 -1.106 RESID 32 (L): N 121.290 121.290 122.199 -0.909 RESID 32 (L): HA 4.095 4.095 4.236 -0.141 RESID 32 (L): C 177.398 177.398 177.820 -0.422 RESID 32 (L): CA 54.653 54.653 54.932 -0.279 RESID 32 (L): CB 41.308 41.308 41.955 -0.647 RESID 32 (L): H 7.386 7.386 7.488 -0.102 RESID 33 (Q): N 124.330 124.330 122.994 1.336 RESID 33 (Q): HA 4.090 4.090 4.271 -0.181 RESID 33 (Q): C 175.661 175.661 176.769 -1.108 RESID 33 (Q): CA 56.895 56.895 57.304 -0.409 RESID 33 (Q): CB 28.077 28.077 28.821 -0.744 RESID 33 (Q): H 8.650 8.650 8.540 0.110 RESID 34 (G): N 109.990 109.990 108.473 1.517 RESID 34 (G): C 173.911 173.911 175.189 -1.278 RESID 34 (G): CA 45.544 45.544 44.874 0.670 RESID 34 (G): H 8.759 8.759 7.984 0.775 RESID 35 (V): N 119.540 119.540 121.403 -1.863 RESID 35 (V): HA 3.850 3.850 3.904 -0.054 RESID 35 (V): C 175.759 175.759 175.973 -0.214 RESID 35 (V): CA 63.803 63.803 63.661 0.142 RESID 35 (V): CB 31.426 31.426 32.715 -1.289 RESID 35 (V): H 7.600 7.600 7.772 -0.172 RESID 36 (V): N 130.030 130.030 123.962 6.068 RESID 36 (V): HA 3.912 3.912 4.065 -0.153 RESID 36 (V): C 176.023 176.023 175.495 0.528 RESID 36 (V): CA 64.200 64.200 63.661 0.539 RESID 36 (V): CB 33.680 33.680 32.581 1.099 RESID 36 (V): H 9.141 9.141 8.879 0.262 RESID 37 (R): N 116.750 116.750 115.571 1.179 RESID 37 (R): HA 4.641 4.641 4.492 0.149 RESID 37 (R): C 173.230 173.230 173.070 0.160 RESID 37 (R): CA 55.581 55.581 54.828 0.753 RESID 37 (R): CB 33.937 33.937 32.937 1.000 RESID 37 (R): H 7.859 7.859 7.739 0.120 RESID 38 (V): N 119.900 119.900 120.997 -1.097 RESID 38 (V): HA 4.979 4.979 4.668 0.311 RESID 38 (V): C 171.841 171.841 174.709 -2.868 RESID 38 (V): CA 59.637 59.637 61.219 -1.582 RESID 38 (V): CB 33.359 33.359 34.396 -1.037 RESID 38 (V): H 8.785 8.785 8.480 0.305 RESID 39 (K): N 126.750 126.750 128.885 -2.135 RESID 39 (K): HA 4.810 4.810 4.702 0.108 RESID 39 (K): C 175.634 175.634 174.537 1.097 RESID 39 (K): CA 54.438 54.438 54.775 -0.337 RESID 39 (K): CB 35.357 35.357 35.028 0.329 RESID 39 (K): H 8.360 8.360 8.873 -0.513 RESID 40 (V): N 131.410 131.410 126.381 5.029 RESID 40 (V): HA 4.787 4.787 4.292 0.495 RESID 40 (V): C 173.522 173.522 175.077 -1.555 RESID 40 (V): CA 60.968 60.968 61.433 -0.465 RESID 40 (V): CB 32.403 32.403 33.830 -1.427 RESID 40 (V): H 10.183 10.183 8.650 1.533 RESID 41 (S): N 120.470 120.470 121.553 -1.083 RESID 41 (S): HA 4.852 4.852 4.822 0.030 RESID 41 (S): C 175.217 175.217 174.833 0.384 RESID 41 (S): CA 55.039 55.039 55.923 -0.884 RESID 41 (S): CB 64.710 64.710 63.261 1.450 RESID 41 (S): H 8.868 8.868 8.209 0.659 RESID 42 (L): N 130.390 130.390 126.661 3.729 RESID 42 (L): HA 4.810 4.810 4.622 0.188 RESID 42 (L): C 179.982 179.982 177.555 2.427 RESID 42 (L): CA 57.875 57.875 56.757 1.118 RESID 42 (L): CB 42.030 42.030 42.056 -0.026 RESID 42 (L): H 8.998 8.998 8.720 0.278 RESID 44 (N): N 116.079 116.079 118.461 -2.382 RESID 44 (N): HA 4.844 4.844 4.825 0.019 RESID 44 (N): C 173.786 173.786 174.484 -0.698 RESID 44 (N): CA 52.290 52.290 53.021 -0.731 RESID 44 (N): CB 38.180 38.180 39.354 -1.174 RESID 44 (N): H 7.812 7.812 7.518 0.294 RESID 45 (Q): N 117.658 117.658 114.904 2.754 RESID 45 (Q): HA 3.601 3.601 3.887 -0.286 RESID 45 (Q): C 175.314 175.314 173.724 1.590 RESID 45 (Q): CA 56.930 56.930 57.191 -0.261 RESID 45 (Q): CB 26.061 26.061 26.506 -0.445 RESID 45 (Q): H 7.679 7.679 7.779 -0.100 RESID 46 (E): N 116.510 116.510 116.094 0.416 RESID 46 (E): HA 5.694 5.694 4.893 0.801 RESID 46 (E): C 173.869 173.869 173.827 0.042 RESID 46 (E): CA 54.395 54.395 53.908 0.487 RESID 46 (E): CB 35.531 35.531 34.267 1.264 RESID 46 (E): H 7.780 7.780 7.771 0.009 RESID 47 (A): N 124.870 124.870 122.295 2.575 RESID 47 (A): HA 5.107 5.107 4.703 0.404 RESID 47 (A): C 174.758 174.758 175.174 -0.416 RESID 47 (A): CA 49.798 49.798 50.750 -0.952 RESID 47 (A): CB 22.076 22.076 21.937 0.139 RESID 47 (A): H 9.170 9.170 9.051 0.119 RESID 48 (V): N 123.890 123.890 124.389 -0.499 RESID 48 (V): HA 4.572 4.572 4.764 -0.192 RESID 48 (V): C 176.217 176.217 174.608 1.609 RESID 48 (V): CA 62.644 62.644 61.132 1.512 RESID 48 (V): CB 32.533 32.533 33.516 -0.983 RESID 48 (V): H 8.930 8.930 9.004 -0.074 RESID 49 (I): N 129.890 129.890 128.726 1.164 RESID 49 (I): HA 4.840 4.840 4.440 0.400 RESID 49 (I): C 174.619 174.619 174.949 -0.330 RESID 49 (I): CA 60.410 60.410 60.639 -0.229 RESID 49 (I): CB 40.917 40.917 40.149 0.768 RESID 49 (I): H 9.340 9.340 9.397 -0.057 RESID 50 (T): N 125.910 125.910 124.915 0.995 RESID 50 (T): HA 5.486 5.486 4.755 0.731 RESID 50 (T): C 174.286 174.286 173.745 0.541 RESID 50 (T): CA 61.871 61.871 62.651 -0.780 RESID 50 (T): CB 68.762 68.762 69.259 -0.497 RESID 50 (T): H 9.225 9.225 9.070 0.155 RESID 51 (Y): N 127.720 127.720 125.886 1.834 RESID 51 (Y): HA 5.665 5.665 4.990 0.675 RESID 51 (Y): C 171.758 171.758 172.768 -1.010 RESID 51 (Y): CA 55.125 55.125 55.617 -0.492 RESID 51 (Y): CB 41.544 41.544 40.463 1.081 RESID 51 (Y): H 9.846 9.846 9.433 0.413 RESID 52 (Q): N 120.470 120.470 117.966 2.504 RESID 52 (Q): HA 5.023 5.023 4.558 0.465 RESID 52 (Q): C 175.286 175.286 173.891 1.395 RESID 52 (Q): CA 51.989 51.989 51.663 0.326 RESID 52 (Q): H 9.072 9.072 8.482 0.590 RESID 53 (P): CA 63.718 63.718 64.449 -0.731 RESID 53 (P): CB 32.403 32.403 32.128 0.275 RESID 54 (Y): N 114.650 114.650 117.540 -2.890 RESID 54 (Y): HA 4.401 4.401 4.470 -0.069 RESID 54 (Y): C 175.689 175.689 175.235 0.454 RESID 54 (Y): CA 58.734 58.734 59.001 -0.267 RESID 54 (Y): CB 37.572 37.572 38.889 -1.317 RESID 54 (Y): H 8.158 8.158 8.184 -0.026 RESID 55 (L): N 117.788 117.788 117.730 0.058 RESID 55 (L): HA 4.412 4.412 4.435 -0.023 RESID 55 (L): C 175.786 175.786 176.839 -1.053 RESID 55 (L): CA 55.039 55.039 54.964 0.075 RESID 55 (L): CB 45.869 45.869 43.426 2.443 RESID 55 (L): H 7.968 7.968 7.330 0.638 RESID 56 (I): N 121.565 121.565 118.193 3.372 RESID 56 (I): HA 4.421 4.421 4.394 0.027 RESID 56 (I): C 170.396 170.396 174.176 -3.780 RESID 56 (I): CA 61.355 61.355 59.238 2.117 RESID 56 (I): CB 40.787 40.787 41.285 -0.498 RESID 56 (I): H 8.211 8.211 7.793 0.418 RESID 57 (Q): N 119.400 119.400 124.461 -5.061 RESID 57 (Q): HA 4.993 4.993 4.873 0.120 RESID 57 (Q): C 175.911 175.911 174.723 1.188 RESID 57 (Q): CA 52.247 52.247 54.821 -2.574 RESID 57 (Q): CB 29.884 29.884 28.588 1.296 RESID 57 (Q): H 7.953 7.953 8.666 -0.713 RESID 58 (P): CA 66.080 66.080 65.537 0.543 RESID 58 (P): CB 31.800 31.800 31.908 -0.108 RESID 59 (E): N 116.700 116.700 119.381 -2.681 RESID 59 (E): HA 3.577 3.577 3.962 -0.385 RESID 59 (E): C 177.634 177.634 178.502 -0.868 RESID 59 (E): CA 61.355 61.355 60.071 1.284 RESID 59 (E): CB 28.407 28.407 28.742 -0.335 RESID 59 (E): H 9.588 9.588 8.666 0.922 RESID 60 (D): N 116.670 116.670 118.348 -1.678 RESID 60 (D): HA 4.271 4.271 4.416 -0.145 RESID 60 (D): C 178.898 178.898 178.578 0.320 RESID 60 (D): CA 56.887 56.887 57.837 -0.950 RESID 60 (D): CB 40.726 40.726 40.718 0.008 RESID 60 (D): H 6.994 6.994 8.374 -1.380 RESID 61 (L): N 120.023 120.023 118.222 1.801 RESID 61 (L): HA 3.759 3.759 4.183 -0.424 RESID 61 (L): C 177.009 177.009 178.268 -1.259 RESID 61 (L): CA 58.219 58.219 57.705 0.514 RESID 61 (L): CB 41.565 41.565 41.341 0.224 RESID 61 (L): H 7.220 7.220 7.483 -0.263 RESID 62 (R): N 117.758 117.758 120.053 -2.295 RESID 62 (R): HA 4.710 4.710 3.933 0.777 RESID 62 (R): C 177.676 177.676 178.323 -0.647 RESID 62 (R): CA 59.422 59.422 59.274 0.148 RESID 62 (R): CB 28.971 28.971 29.456 -0.485 RESID 62 (R): H 8.034 8.034 8.072 -0.038 RESID 63 (D): N 119.490 119.490 118.305 1.185 RESID 63 (D): HA 4.388 4.388 4.439 -0.051 RESID 63 (D): C 178.190 178.190 178.407 -0.217 RESID 63 (D): CA 57.660 57.660 57.327 0.334 RESID 63 (D): CB 39.093 39.093 40.438 -1.345 RESID 63 (D): H 8.187 8.187 7.750 0.437 RESID 64 (H): N 119.289 119.289 119.767 -0.478 RESID 64 (H): HA 4.359 4.359 4.384 -0.025 RESID 64 (H): C 178.607 178.607 177.567 1.040 RESID 64 (H): CA 60.324 60.324 59.279 1.045 RESID 64 (H): CB 30.400 30.400 30.020 0.380 RESID 64 (H): H 8.250 8.250 7.369 0.881 RESID 65 (V): N 119.590 119.590 118.462 1.128 RESID 65 (V): HA 3.722 3.722 3.672 0.050 RESID 65 (V): CA 66.940 66.940 66.633 0.307 RESID 65 (V): CB 31.813 31.813 31.820 -0.007 RESID 65 (V): H 7.638 7.638 7.677 -0.039 RESID 66 (N): N 121.680 121.680 118.656 3.024 RESID 66 (N): HA 5.150 5.150 4.464 0.686 RESID 66 (N): C 180.454 180.454 176.943 3.511 RESID 66 (N): CA 55.683 55.683 55.934 -0.251 RESID 66 (N): CB 37.986 37.986 38.274 -0.288 RESID 66 (N): H 8.461 8.461 7.854 0.607 RESID 67 (D): N 120.750 120.750 119.799 0.951 RESID 67 (D): HA 4.440 4.440 4.390 0.050 RESID 67 (D): C 177.537 177.537 177.476 0.061 RESID 67 (D): CA 56.628 56.628 56.550 0.078 RESID 67 (D): CB 40.483 40.483 40.438 0.045 RESID 67 (D): H 8.385 8.385 8.440 -0.055 RESID 68 (M): N 116.510 116.510 115.496 1.014 RESID 68 (M): HA 4.287 4.287 4.417 -0.130 RESID 68 (M): C 176.064 176.064 177.070 -1.006 RESID 68 (M): CA 56.672 56.672 55.309 1.363 RESID 68 (M): CB 33.933 33.933 32.982 0.951 RESID 68 (M): H 7.680 7.680 7.654 0.026 RESID 69 (G): N 105.290 105.290 106.575 -1.285 RESID 69 (G): C 173.640 173.640 173.933 -0.293 RESID 69 (G): CA 44.756 44.756 45.201 -0.445 RESID 69 (G): H 8.049 8.049 8.145 -0.096 RESID 70 (F): N 118.850 118.850 119.058 -0.208 RESID 70 (F): HA 4.736 4.736 4.672 0.064 RESID 70 (F): C 172.772 172.772 176.046 -3.274 RESID 70 (F): CA 56.859 56.859 56.444 0.415 RESID 70 (F): CB 40.570 40.570 40.089 0.481 RESID 70 (F): H 6.689 6.689 7.599 -0.910 RESID 71 (E): N 118.550 118.550 119.542 -0.992 RESID 71 (E): HA 4.710 4.710 4.385 0.325 RESID 71 (E): C 175.370 175.370 175.734 -0.364 RESID 71 (E): CA 55.899 55.899 55.503 0.396 RESID 71 (E): CB 30.709 30.709 30.104 0.605 RESID 71 (E): H 8.030 8.030 8.873 -0.843 RESID 72 (A): N 129.745 129.745 122.020 7.725 RESID 72 (A): HA 5.916 5.916 4.285 1.631 RESID 72 (A): C 176.245 176.245 176.877 -0.632 RESID 72 (A): CA 49.669 49.669 52.632 -2.963 RESID 72 (A): CB 22.495 22.495 19.436 3.058 RESID 72 (A): H 9.580 9.580 7.769 1.811 RESID 73 (A): N 121.581 121.581 126.065 -4.484 RESID 73 (A): HA 4.521 4.521 4.656 -0.135 RESID 73 (A): C 176.162 176.162 175.574 0.588 RESID 73 (A): CA 50.743 50.743 50.070 0.673 RESID 73 (A): CB 22.629 22.629 21.973 0.656 RESID 73 (A): H 8.633 8.633 7.913 0.720 RESID 74 (I): N 123.360 123.360 121.722 1.638 RESID 74 (I): HA 3.994 3.994 3.745 0.249 RESID 74 (I): C 176.217 176.217 176.671 -0.454 RESID 74 (I): CA 63.331 63.331 62.670 0.661 RESID 74 (I): CB 38.311 38.311 37.617 0.694 RESID 74 (I): H 8.962 8.962 8.484 0.478 RESID 75 (K): N 130.310 130.310 128.950 1.360 RESID 75 (K): HA 4.553 4.553 3.989 0.564 RESID 75 (K): C 175.217 175.217 176.572 -1.355 RESID 75 (K): CA 56.457 56.457 58.520 -2.063 RESID 75 (K): CB 33.272 33.272 32.930 0.342 RESID 75 (K): H 8.842 8.842 8.551 0.291 N HA C CA CB H RESID 5 (Q): -0.053 -0.106 -0.551 0.364 -0.093 -0.360 RESID 6 (E): 1.229 0.797 -0.483 -1.595 3.008 0.448 RESID 7 (A): -1.072 -0.280 -1.644 -0.573 0.263 0.479 RESID 8 (V): -2.755 0.400 1.595 -0.393 0.320 -0.031 RESID 9 (V): 1.823 0.317 -2.769 -0.667 -0.475 0.328 RESID 10 (K): -1.367 0.407 0.292 0.229 0.413 0.431 RESID 11 (L): -4.002 0.247 2.005 -2.096 -2.002 0.138 RESID 12 (R): 2.827 0.441 0.251 -0.114 -0.119 0.995 RESID 13 (V): -0.373 0.441 -0.539 -0.624 1.370 0.105 RESID 14 (E): 1.611 0.286 -0.720 -1.247 1.250 0.366 RESID 15 (G): 0.373 ----- 0.544 -0.338 ----- 0.591 RESID 16 (M): 1.006 0.497 1.026 0.180 ----- 0.892 RESID 17 (T): 11.096 ----- 1.042 -7.327 ----- 0.547 RESID 18 (C): -3.085 0.549 0.766 -1.288 4.512 1.035 RESID 20 (S): 5.029 -0.015 1.319 3.261 ----- -0.190 RESID 21 (C): 1.959 -0.273 1.365 1.204 1.341 -0.306 RESID 22 (V): -2.217 -0.289 -0.248 -0.821 -0.049 -1.438 RESID 23 (S): -0.741 0.024 1.570 -0.362 -0.063 0.582 RESID 24 (S): 1.099 0.584 -0.014 0.418 -0.459 0.745 RESID 25 (I): 0.313 -0.249 -0.146 0.872 0.459 -0.525 RESID 26 (E): -2.840 -0.478 -1.028 0.679 0.536 0.779 RESID 27 (G): -3.969 ----- -0.370 0.232 ----- 0.438 RESID 28 (K): -2.680 -0.074 ----- 0.741 0.799 0.213 RESID 29 (V): -0.551 -0.266 -0.578 0.544 -0.307 0.931 RESID 30 (R): -2.397 -0.265 -0.368 0.271 -0.115 0.586 RESID 31 (K): -1.933 -0.106 -0.249 -0.480 0.309 -1.106 RESID 32 (L): -0.909 -0.141 -0.422 -0.279 -0.647 -0.102 RESID 33 (Q): 1.336 -0.181 -1.108 -0.409 -0.744 0.110 RESID 34 (G): 1.517 ----- -1.278 0.670 ----- 0.775 RESID 35 (V): -1.863 -0.054 -0.214 0.142 -1.289 -0.172 RESID 36 (V): 6.068 -0.153 0.528 0.539 1.099 0.262 RESID 37 (R): 1.179 0.149 0.160 0.753 1.000 0.120 RESID 38 (V): -1.097 0.311 -2.868 -1.582 -1.037 0.305 RESID 39 (K): -2.135 0.108 1.097 -0.337 0.329 -0.513 RESID 40 (V): 5.029 0.495 -1.555 -0.465 -1.427 1.533 RESID 41 (S): -1.083 0.030 0.384 -0.884 1.450 0.659 RESID 42 (L): 3.729 0.188 2.427 1.118 -0.026 0.278 RESID 44 (N): -2.382 0.019 -0.698 -0.731 -1.174 0.294 RESID 45 (Q): 2.754 -0.286 1.590 -0.261 -0.445 -0.100 RESID 46 (E): 0.416 0.801 0.042 0.487 1.264 0.009 RESID 47 (A): 2.575 0.404 -0.416 -0.952 0.139 0.119 RESID 48 (V): -0.499 -0.192 1.609 1.512 -0.983 -0.074 RESID 49 (I): 1.164 0.400 -0.330 -0.229 0.768 -0.057 RESID 50 (T): 0.995 0.731 0.541 -0.780 -0.497 0.155 RESID 51 (Y): 1.834 0.675 -1.010 -0.492 1.081 0.413 RESID 52 (Q): 2.504 0.465 1.395 0.326 ----- 0.590 RESID 53 (P): ----- ----- ----- -0.731 0.275 ----- RESID 54 (Y): -2.890 -0.069 0.454 -0.267 -1.317 -0.026 RESID 55 (L): 0.058 -0.023 -1.053 0.075 2.443 0.638 RESID 56 (I): 3.372 0.027 -3.780 2.117 -0.498 0.418 RESID 57 (Q): -5.061 0.120 1.188 -2.574 1.296 -0.713 RESID 58 (P): ----- ----- ----- 0.543 -0.108 ----- RESID 59 (E): -2.681 -0.385 -0.868 1.284 -0.335 0.922 RESID 60 (D): -1.678 -0.145 0.320 -0.950 0.008 -1.380 RESID 61 (L): 1.801 -0.424 -1.259 0.514 0.224 -0.263 RESID 62 (R): -2.295 0.777 -0.647 0.148 -0.485 -0.038 RESID 63 (D): 1.185 -0.051 -0.217 0.334 -1.345 0.437 RESID 64 (H): -0.478 -0.025 1.040 1.045 0.380 0.881 RESID 65 (V): 1.128 0.050 ----- 0.307 -0.007 -0.039 RESID 66 (N): 3.024 0.686 3.511 -0.251 -0.288 0.607 RESID 67 (D): 0.951 0.050 0.061 0.078 0.045 -0.055 RESID 68 (M): 1.014 -0.130 -1.006 1.363 0.951 0.026 RESID 69 (G): -1.285 ----- -0.293 -0.445 ----- -0.096 RESID 70 (F): -0.208 0.064 -3.274 0.415 0.481 -0.910 RESID 71 (E): -0.992 0.325 -0.364 0.396 0.605 -0.843 RESID 72 (A): 7.725 1.631 -0.632 -2.963 3.058 1.811 RESID 73 (A): -4.484 -0.135 0.588 0.673 0.656 0.720 RESID 74 (I): 1.638 0.249 -0.454 0.661 0.694 0.478 RESID 75 (K): 1.360 0.564 -1.355 -2.063 0.342 0.291 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 68 Average Difference: -0.330 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 71 Average Difference: -0.134 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 66 Average Difference: 0.087 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 70 Average Difference: 0.140 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 62 Average Difference: -0.235 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 68 Average Difference: -0.218 +/- 0.598 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 117.094 4.151 RESID 4 (M): HA 4.302 4.302 4.143 0.159 RESID 4 (M): C 175.828 175.828 175.996 -0.168 RESID 4 (M): CA 56.414 56.414 55.733 0.681 RESID 4 (M): CB 32.361 32.361 31.107 1.254 RESID 4 (M): H 8.363 8.363 8.111 0.252 RESID 5 (Q): N 121.670 121.670 116.144 5.526 RESID 5 (Q): HA 4.250 4.250 4.278 -0.028 RESID 5 (Q): C 175.245 175.245 175.689 -0.444 RESID 5 (Q): CA 56.500 56.500 56.939 -0.439 RESID 5 (Q): CB 29.319 29.319 29.232 0.087 RESID 5 (Q): H 8.266 8.266 8.601 -0.335 RESID 6 (E): N 120.500 120.500 119.138 1.362 RESID 6 (E): HA 4.777 4.777 3.968 0.809 RESID 6 (E): C 174.619 174.619 175.418 -0.799 RESID 6 (E): CA 55.039 55.039 56.242 -1.202 RESID 6 (E): CB 32.664 32.664 29.792 2.872 RESID 6 (E): H 8.238 8.238 7.869 0.369 RESID 7 (A): N 125.790 125.790 126.831 -1.041 RESID 7 (A): HA 4.562 4.562 4.597 -0.035 RESID 7 (A): C 173.633 173.633 175.487 -1.854 RESID 7 (A): CA 50.270 50.270 50.984 -0.714 RESID 7 (A): CB 22.412 22.412 20.648 1.764 RESID 7 (A): H 8.838 8.838 8.068 0.770 RESID 8 (V): N 117.770 117.770 121.386 -3.616 RESID 8 (V): HA 5.366 5.366 5.076 0.290 RESID 8 (V): C 176.717 176.717 175.370 1.347 RESID 8 (V): CA 60.582 60.582 61.145 -0.562 RESID 8 (V): CB 34.923 34.923 34.997 -0.074 RESID 8 (V): H 8.340 8.340 8.340 0.000 RESID 9 (V): N 128.140 128.140 126.451 1.689 RESID 9 (V): HA 4.825 4.825 4.508 0.317 RESID 9 (V): C 170.910 170.910 173.786 -2.876 RESID 9 (V): CA 59.121 59.121 59.637 -0.516 RESID 9 (V): CB 34.879 34.879 35.590 -0.710 RESID 9 (V): H 9.560 9.560 9.288 0.272 RESID 10 (K): N 126.441 126.441 128.113 -1.672 RESID 10 (K): HA 5.396 5.396 5.014 0.382 RESID 10 (K): C 175.078 175.078 174.935 0.143 RESID 10 (K): CA 54.395 54.395 54.285 0.110 RESID 10 (K): CB 34.184 34.184 33.406 0.778 RESID 10 (K): H 8.821 8.821 8.375 0.446 RESID 11 (L): N 119.930 119.930 123.764 -3.834 RESID 11 (L): HA 5.371 5.371 4.772 0.599 RESID 11 (L): C 177.801 177.801 175.530 2.271 RESID 11 (L): CA 51.903 51.903 54.057 -2.154 RESID 11 (L): CB 43.914 43.914 46.624 -2.710 RESID 11 (L): H 9.277 9.277 9.101 0.176 RESID 12 (R): N 125.200 125.200 121.782 3.418 RESID 12 (R): HA 4.904 4.904 4.491 0.413 RESID 12 (R): C 175.773 175.773 175.198 0.575 RESID 12 (R): CA 55.641 55.641 55.666 -0.025 RESID 12 (R): CB 31.013 31.013 31.129 -0.116 RESID 12 (R): H 9.300 9.300 8.203 1.097 RESID 13 (V): N 126.780 126.780 127.521 -0.741 RESID 13 (V): HA 4.511 4.511 4.155 0.356 RESID 13 (V): C 174.564 174.564 175.431 -0.867 RESID 13 (V): CA 61.785 61.785 63.041 -1.256 RESID 13 (V): CB 33.706 33.706 32.473 1.233 RESID 13 (V): H 8.110 8.110 8.106 0.004 RESID 14 (E): N 126.510 126.510 126.465 0.045 RESID 14 (E): HA 4.665 4.665 4.449 0.216 RESID 14 (E): C 176.426 176.426 177.378 -0.952 RESID 14 (E): CA 55.383 55.383 56.332 -0.949 RESID 14 (E): CB 31.621 31.621 30.538 1.083 RESID 14 (E): H 9.100 9.100 8.859 0.241 RESID 15 (G): N 108.020 108.020 107.237 0.783 RESID 15 (G): C 175.884 175.884 174.175 1.709 RESID 15 (G): CA 44.900 44.900 44.620 0.280 RESID 15 (G): H 8.680 8.680 8.042 0.638 RESID 16 (M): N 120.590 120.590 119.674 0.916 RESID 16 (M): HA 4.880 4.880 4.558 0.322 RESID 16 (M): C 177.342 177.342 175.528 1.814 RESID 16 (M): CA 56.672 56.672 56.640 0.032 RESID 16 (M): H 9.033 9.033 7.885 1.148 RESID 17 (T): N 123.321 123.321 118.981 4.340 RESID 17 (T): C 176.231 176.231 174.123 2.108 RESID 17 (T): CA 57.114 57.114 61.077 -3.963 RESID 17 (T): H 8.591 8.591 8.114 0.477 RESID 18 (C): N 120.560 120.560 119.880 0.680 RESID 18 (C): HA 5.060 5.060 4.603 0.457 RESID 18 (C): C 174.467 174.467 175.055 -0.588 RESID 18 (C): CA 57.500 57.500 59.038 -1.538 RESID 18 (C): CB 30.996 30.996 27.596 3.401 RESID 18 (C): H 8.809 8.809 8.558 0.251 RESID 20 (S): N 123.434 123.434 112.780 10.654 RESID 20 (S): HA 4.461 4.461 4.086 0.375 RESID 20 (S): C 177.009 177.009 174.919 2.090 RESID 20 (S): CA 62.214 62.214 59.192 3.022 RESID 20 (S): H 8.297 8.297 8.350 -0.053 RESID 21 (C): N 125.740 125.740 118.638 7.102 RESID 21 (C): HA 4.060 4.060 4.230 -0.170 RESID 21 (C): C 177.495 177.495 176.302 1.193 RESID 21 (C): CA 63.546 63.546 61.355 2.191 RESID 21 (C): CB 28.800 28.800 27.499 1.301 RESID 21 (C): H 7.861 7.861 8.691 -0.830 RESID 22 (V): N 118.130 118.130 119.804 -1.674 RESID 22 (V): HA 3.210 3.210 3.485 -0.275 RESID 22 (V): C 177.843 177.843 177.746 0.097 RESID 22 (V): CA 66.425 66.425 66.561 -0.136 RESID 22 (V): CB 31.534 31.534 31.488 0.046 RESID 22 (V): H 6.860 6.860 7.892 -1.032 RESID 23 (S): N 112.820 112.820 113.998 -1.178 RESID 23 (S): HA 4.220 4.220 4.130 0.090 RESID 23 (S): C 178.162 178.162 176.789 1.373 RESID 23 (S): CA 61.398 61.398 61.875 -0.477 RESID 23 (S): CB 62.550 62.550 62.681 -0.131 RESID 23 (S): H 8.341 8.341 7.812 0.529 RESID 24 (S): N 119.341 119.341 117.318 2.023 RESID 24 (S): HA 4.859 4.859 4.281 0.578 RESID 24 (S): C 176.856 176.856 176.778 0.078 RESID 24 (S): CA 61.570 61.570 61.322 0.248 RESID 24 (S): CB 62.506 62.506 63.121 -0.615 RESID 24 (S): H 8.286 8.286 7.693 0.593 RESID 25 (I): N 122.340 122.340 121.966 0.374 RESID 25 (I): HA 3.592 3.592 3.873 -0.281 RESID 25 (I): C 177.912 177.912 177.960 -0.048 RESID 25 (I): CA 66.038 66.038 64.353 1.685 RESID 25 (I): CB 38.485 38.485 37.490 0.995 RESID 25 (I): H 8.057 8.057 7.752 0.305 RESID 26 (E): N 117.081 117.081 120.056 -2.975 RESID 26 (E): HA 3.555 3.555 4.025 -0.470 RESID 26 (E): C 178.523 178.523 179.467 -0.944 RESID 26 (E): CA 60.625 60.625 59.242 1.383 RESID 26 (E): CB 29.821 29.821 29.423 0.398 RESID 26 (E): H 8.504 8.504 7.892 0.612 RESID 27 (G): N 102.731 102.731 107.225 -4.494 RESID 27 (G): C 175.925 175.925 176.336 -0.411 RESID 27 (G): CA 46.833 46.833 46.538 0.295 RESID 27 (G): H 8.231 8.231 7.929 0.302 RESID 28 (K): N 119.316 119.316 122.319 -3.003 RESID 28 (K): HA 4.110 4.110 4.107 0.003 RESID 28 (K): CA 59.029 59.029 58.520 0.509 RESID 28 (K): CB 32.916 32.916 32.252 0.664 RESID 28 (K): H 7.640 7.640 7.412 0.228 RESID 29 (V): N 118.845 118.845 119.271 -0.426 RESID 29 (V): HA 3.450 3.450 3.728 -0.278 RESID 29 (V): C 177.259 177.259 177.071 0.188 RESID 29 (V): CA 65.737 65.737 65.390 0.347 RESID 29 (V): CB 31.317 31.317 32.078 -0.761 RESID 29 (V): H 8.577 8.577 7.609 0.968 RESID 30 (R): N 115.480 115.480 117.494 -2.014 RESID 30 (R): HA 3.820 3.820 4.118 -0.298 RESID 30 (R): C 176.717 176.717 177.364 -0.647 RESID 30 (R): CA 58.648 58.648 58.377 0.271 RESID 30 (R): CB 30.101 30.101 30.264 -0.163 RESID 30 (R): H 8.083 8.083 7.597 0.486 RESID 31 (K): N 114.395 114.395 116.489 -2.094 RESID 31 (K): HA 4.191 4.191 4.258 -0.067 RESID 31 (K): C 176.870 176.870 176.562 0.308 RESID 31 (K): CA 56.242 56.242 55.607 0.635 RESID 31 (K): CB 32.924 32.924 32.837 0.087 RESID 31 (K): H 6.757 6.757 7.842 -1.085 RESID 32 (L): N 121.290 121.290 121.328 -0.038 RESID 32 (L): HA 4.095 4.095 4.117 -0.022 RESID 32 (L): C 177.398 177.398 177.555 -0.157 RESID 32 (L): CA 54.653 54.653 54.431 0.222 RESID 32 (L): CB 41.308 41.308 41.800 -0.492 RESID 32 (L): H 7.386 7.386 7.126 0.260 RESID 33 (Q): N 124.330 124.330 122.781 1.549 RESID 33 (Q): HA 4.090 4.090 4.247 -0.157 RESID 33 (Q): C 175.661 175.661 176.619 -0.958 RESID 33 (Q): CA 56.895 56.895 57.203 -0.308 RESID 33 (Q): CB 28.077 28.077 28.780 -0.703 RESID 33 (Q): H 8.650 8.650 8.487 0.163 RESID 34 (G): N 109.990 109.990 108.137 1.853 RESID 34 (G): C 173.911 173.911 175.012 -1.101 RESID 34 (G): CA 45.544 45.544 44.745 0.799 RESID 34 (G): H 8.759 8.759 7.903 0.856 RESID 35 (V): N 119.540 119.540 121.552 -2.012 RESID 35 (V): HA 3.850 3.850 3.883 -0.033 RESID 35 (V): C 175.759 175.759 176.296 -0.537 RESID 35 (V): CA 63.803 63.803 63.951 -0.148 RESID 35 (V): CB 31.426 31.426 32.633 -1.207 RESID 35 (V): H 7.600 7.600 7.946 -0.346 RESID 36 (V): N 130.030 130.030 126.424 3.606 RESID 36 (V): HA 3.912 3.912 4.171 -0.259 RESID 36 (V): C 176.023 176.023 175.694 0.329 RESID 36 (V): CA 64.200 64.200 63.564 0.636 RESID 36 (V): CB 33.680 33.680 32.711 0.969 RESID 36 (V): H 9.141 9.141 8.868 0.273 RESID 37 (R): N 116.750 116.750 116.212 0.538 RESID 37 (R): HA 4.641 4.641 4.488 0.153 RESID 37 (R): C 173.230 173.230 173.310 -0.080 RESID 37 (R): CA 55.581 55.581 55.180 0.401 RESID 37 (R): CB 33.937 33.937 34.652 -0.715 RESID 37 (R): H 7.859 7.859 7.785 0.074 RESID 38 (V): N 119.900 119.900 122.190 -2.290 RESID 38 (V): HA 4.979 4.979 4.658 0.321 RESID 38 (V): C 171.841 171.841 174.768 -2.927 RESID 38 (V): CA 59.637 59.637 61.367 -1.730 RESID 38 (V): CB 33.359 33.359 33.847 -0.488 RESID 38 (V): H 8.785 8.785 8.520 0.265 RESID 39 (K): N 126.750 126.750 128.681 -1.931 RESID 39 (K): HA 4.810 4.810 4.638 0.172 RESID 39 (K): C 175.634 175.634 174.535 1.099 RESID 39 (K): CA 54.438 54.438 54.321 0.117 RESID 39 (K): CB 35.357 35.357 34.356 1.001 RESID 39 (K): H 8.360 8.360 8.585 -0.225 RESID 40 (V): N 131.410 131.410 124.492 6.918 RESID 40 (V): HA 4.787 4.787 4.322 0.465 RESID 40 (V): C 173.522 173.522 175.450 -1.928 RESID 40 (V): CA 60.968 60.968 60.539 0.429 RESID 40 (V): CB 32.403 32.403 33.409 -1.006 RESID 40 (V): H 10.183 10.183 8.503 1.680 RESID 41 (S): N 120.470 120.470 121.441 -0.971 RESID 41 (S): HA 4.852 4.852 4.821 0.031 RESID 41 (S): C 175.217 175.217 174.956 0.261 RESID 41 (S): CA 55.039 55.039 55.560 -0.521 RESID 41 (S): CB 64.710 64.710 63.022 1.688 RESID 41 (S): H 8.868 8.868 8.237 0.631 RESID 42 (L): N 130.390 130.390 126.427 3.963 RESID 42 (L): HA 4.810 4.810 4.634 0.176 RESID 42 (L): C 179.982 179.982 177.771 2.211 RESID 42 (L): CA 57.875 57.875 56.771 1.104 RESID 42 (L): CB 42.030 42.030 41.728 0.302 RESID 42 (L): H 8.998 8.998 8.797 0.201 RESID 44 (N): N 116.079 116.079 118.031 -1.952 RESID 44 (N): HA 4.844 4.844 4.880 -0.036 RESID 44 (N): C 173.786 173.786 174.125 -0.339 RESID 44 (N): CA 52.290 52.290 52.603 -0.313 RESID 44 (N): CB 38.180 38.180 39.361 -1.181 RESID 44 (N): H 7.812 7.812 7.464 0.348 RESID 45 (Q): N 117.658 117.658 113.503 4.155 RESID 45 (Q): HA 3.601 3.601 3.904 -0.303 RESID 45 (Q): C 175.314 175.314 173.913 1.401 RESID 45 (Q): CA 56.930 56.930 57.200 -0.270 RESID 45 (Q): CB 26.061 26.061 26.229 -0.168 RESID 45 (Q): H 7.679 7.679 7.779 -0.100 RESID 46 (E): N 116.510 116.510 116.294 0.216 RESID 46 (E): HA 5.694 5.694 4.957 0.737 RESID 46 (E): C 173.869 173.869 173.893 -0.024 RESID 46 (E): CA 54.395 54.395 53.943 0.452 RESID 46 (E): CB 35.531 35.531 34.257 1.274 RESID 46 (E): H 7.780 7.780 7.826 -0.046 RESID 47 (A): N 124.870 124.870 121.923 2.947 RESID 47 (A): HA 5.107 5.107 4.618 0.489 RESID 47 (A): C 174.758 174.758 174.976 -0.218 RESID 47 (A): CA 49.798 49.798 50.910 -1.113 RESID 47 (A): CB 22.076 22.076 21.707 0.369 RESID 47 (A): H 9.170 9.170 9.120 0.050 RESID 48 (V): N 123.890 123.890 124.691 -0.801 RESID 48 (V): HA 4.572 4.572 4.750 -0.178 RESID 48 (V): C 176.217 176.217 174.924 1.293 RESID 48 (V): CA 62.644 62.644 60.577 2.067 RESID 48 (V): CB 32.533 32.533 33.321 -0.787 RESID 48 (V): H 8.930 8.930 8.920 0.010 RESID 49 (I): N 129.890 129.890 128.451 1.439 RESID 49 (I): HA 4.840 4.840 4.444 0.396 RESID 49 (I): C 174.619 174.619 175.043 -0.424 RESID 49 (I): CA 60.410 60.410 60.540 -0.130 RESID 49 (I): CB 40.917 40.917 40.296 0.621 RESID 49 (I): H 9.340 9.340 9.337 0.003 RESID 50 (T): N 125.910 125.910 124.715 1.195 RESID 50 (T): HA 5.486 5.486 4.823 0.663 RESID 50 (T): C 174.286 174.286 173.907 0.379 RESID 50 (T): CA 61.871 61.871 62.538 -0.666 RESID 50 (T): CB 68.762 68.762 69.310 -0.548 RESID 50 (T): H 9.225 9.225 9.093 0.132 RESID 51 (Y): N 127.720 127.720 125.491 2.229 RESID 51 (Y): HA 5.665 5.665 5.012 0.653 RESID 51 (Y): C 171.758 171.758 172.763 -1.005 RESID 51 (Y): CA 55.125 55.125 55.402 -0.277 RESID 51 (Y): CB 41.544 41.544 40.170 1.374 RESID 51 (Y): H 9.846 9.846 9.589 0.257 RESID 52 (Q): N 120.470 120.470 117.720 2.750 RESID 52 (Q): HA 5.023 5.023 4.306 0.717 RESID 52 (Q): C 175.286 175.286 173.595 1.691 RESID 52 (Q): CA 51.989 51.989 51.829 0.160 RESID 52 (Q): H 9.072 9.072 8.425 0.647 RESID 53 (P): CA 63.718 63.718 64.331 -0.613 RESID 53 (P): CB 32.403 32.403 31.719 0.684 RESID 54 (Y): N 114.650 114.650 113.573 1.077 RESID 54 (Y): HA 4.401 4.401 4.593 -0.192 RESID 54 (Y): C 175.689 175.689 175.837 -0.148 RESID 54 (Y): CA 58.734 58.734 58.127 0.607 RESID 54 (Y): CB 37.572 37.572 37.192 0.380 RESID 54 (Y): H 8.158 8.158 7.132 1.026 RESID 55 (L): N 117.788 117.788 118.334 -0.546 RESID 55 (L): HA 4.412 4.412 4.463 -0.051 RESID 55 (L): C 175.786 175.786 176.749 -0.963 RESID 55 (L): CA 55.039 55.039 55.193 -0.154 RESID 55 (L): CB 45.869 45.869 43.272 2.597 RESID 55 (L): H 7.968 7.968 7.102 0.866 RESID 56 (I): N 121.565 121.565 117.158 4.407 RESID 56 (I): HA 4.421 4.421 4.360 0.061 RESID 56 (I): C 170.396 170.396 174.075 -3.679 RESID 56 (I): CA 61.355 61.355 59.085 2.270 RESID 56 (I): CB 40.787 40.787 41.736 -0.949 RESID 56 (I): H 8.211 8.211 7.860 0.351 RESID 57 (Q): N 119.400 119.400 125.388 -5.988 RESID 57 (Q): HA 4.993 4.993 4.765 0.228 RESID 57 (Q): C 175.911 175.911 174.971 0.940 RESID 57 (Q): CA 52.247 52.247 54.911 -2.664 RESID 57 (Q): CB 29.884 29.884 28.561 1.323 RESID 57 (Q): H 7.953 7.953 8.734 -0.781 RESID 58 (P): CA 66.080 66.080 65.709 0.371 RESID 58 (P): CB 31.800 31.800 31.954 -0.154 RESID 59 (E): N 116.700 116.700 118.342 -1.642 RESID 59 (E): HA 3.577 3.577 3.970 -0.393 RESID 59 (E): C 177.634 177.634 178.135 -0.501 RESID 59 (E): CA 61.355 61.355 59.941 1.413 RESID 59 (E): CB 28.407 28.407 29.021 -0.614 RESID 59 (E): H 9.588 9.588 8.561 1.027 RESID 60 (D): N 116.670 116.670 118.205 -1.535 RESID 60 (D): HA 4.271 4.271 4.427 -0.156 RESID 60 (D): C 178.898 178.898 178.669 0.229 RESID 60 (D): CA 56.887 56.887 56.829 0.058 RESID 60 (D): CB 40.726 40.726 40.521 0.205 RESID 60 (D): H 6.994 6.994 8.311 -1.317 RESID 61 (L): N 120.023 120.023 118.421 1.602 RESID 61 (L): HA 3.759 3.759 4.202 -0.443 RESID 61 (L): C 177.009 177.009 178.326 -1.317 RESID 61 (L): CA 58.219 58.219 57.264 0.955 RESID 61 (L): CB 41.565 41.565 41.282 0.283 RESID 61 (L): H 7.220 7.220 7.445 -0.225 RESID 62 (R): N 117.758 117.758 119.558 -1.800 RESID 62 (R): HA 4.710 4.710 3.845 0.865 RESID 62 (R): C 177.676 177.676 177.907 -0.231 RESID 62 (R): CA 59.422 59.422 59.857 -0.435 RESID 62 (R): CB 28.971 28.971 29.654 -0.683 RESID 62 (R): H 8.034 8.034 7.711 0.323 RESID 63 (D): N 119.490 119.490 117.989 1.501 RESID 63 (D): HA 4.388 4.388 4.418 -0.030 RESID 63 (D): C 178.190 178.190 177.941 0.249 RESID 63 (D): CA 57.660 57.660 57.266 0.394 RESID 63 (D): CB 39.093 39.093 40.786 -1.693 RESID 63 (D): H 8.187 8.187 7.862 0.325 RESID 64 (H): N 119.289 119.289 118.852 0.437 RESID 64 (H): HA 4.359 4.359 4.257 0.102 RESID 64 (H): C 178.607 178.607 177.055 1.552 RESID 64 (H): CA 60.324 60.324 58.923 1.401 RESID 64 (H): CB 30.400 30.400 29.980 0.420 RESID 64 (H): H 8.250 8.250 7.415 0.835 RESID 65 (V): N 119.590 119.590 118.996 0.594 RESID 65 (V): HA 3.722 3.722 3.297 0.425 RESID 65 (V): CA 66.940 66.940 65.491 1.449 RESID 65 (V): CB 31.813 31.813 31.163 0.650 RESID 65 (V): H 7.638 7.638 7.623 0.015 RESID 66 (N): N 121.680 121.680 118.208 3.472 RESID 66 (N): HA 5.150 5.150 4.499 0.651 RESID 66 (N): C 180.454 180.454 177.413 3.041 RESID 66 (N): CA 55.683 55.683 55.430 0.253 RESID 66 (N): CB 37.986 37.986 38.359 -0.373 RESID 66 (N): H 8.461 8.461 7.684 0.777 RESID 67 (D): N 120.750 120.750 120.332 0.418 RESID 67 (D): HA 4.440 4.440 4.536 -0.096 RESID 67 (D): C 177.537 177.537 177.360 0.177 RESID 67 (D): CA 56.628 56.628 55.869 0.759 RESID 67 (D): CB 40.483 40.483 40.529 -0.045 RESID 67 (D): H 8.385 8.385 8.135 0.250 RESID 68 (M): N 116.510 116.510 116.753 -0.243 RESID 68 (M): HA 4.287 4.287 4.478 -0.191 RESID 68 (M): C 176.064 176.064 177.285 -1.221 RESID 68 (M): CA 56.672 56.672 55.976 0.696 RESID 68 (M): CB 33.933 33.933 33.282 0.651 RESID 68 (M): H 7.680 7.680 7.434 0.246 RESID 69 (G): N 105.290 105.290 108.536 -3.246 RESID 69 (G): C 173.640 173.640 173.682 -0.042 RESID 69 (G): CA 44.756 44.756 45.398 -0.642 RESID 69 (G): H 8.049 8.049 8.005 0.044 RESID 70 (F): N 118.850 118.850 118.127 0.723 RESID 70 (F): HA 4.736 4.736 4.666 0.070 RESID 70 (F): C 172.772 172.772 175.871 -3.099 RESID 70 (F): CA 56.859 56.859 55.586 1.273 RESID 70 (F): CB 40.570 40.570 40.369 0.201 RESID 70 (F): H 6.689 6.689 7.574 -0.885 RESID 71 (E): N 118.550 118.550 120.189 -1.639 RESID 71 (E): HA 4.710 4.710 4.320 0.390 RESID 71 (E): C 175.370 175.370 176.160 -0.790 RESID 71 (E): CA 55.899 55.899 55.173 0.726 RESID 71 (E): CB 30.709 30.709 29.595 1.114 RESID 71 (E): H 8.030 8.030 8.827 -0.797 RESID 72 (A): N 129.745 129.745 122.039 7.706 RESID 72 (A): HA 5.916 5.916 4.233 1.683 RESID 72 (A): C 176.245 176.245 176.605 -0.360 RESID 72 (A): CA 49.669 49.669 53.010 -3.341 RESID 72 (A): CB 22.495 22.495 19.276 3.219 RESID 72 (A): H 9.580 9.580 7.801 1.779 RESID 73 (A): N 121.581 121.581 126.268 -4.687 RESID 73 (A): HA 4.521 4.521 4.736 -0.215 RESID 73 (A): C 176.162 176.162 175.621 0.541 RESID 73 (A): CA 50.743 50.743 50.543 0.200 RESID 73 (A): CB 22.629 22.629 22.640 -0.011 RESID 73 (A): H 8.633 8.633 8.171 0.462 RESID 74 (I): N 123.360 123.360 121.290 2.070 RESID 74 (I): HA 3.994 3.994 3.816 0.178 RESID 74 (I): C 176.217 176.217 176.689 -0.472 RESID 74 (I): CA 63.331 63.331 62.524 0.807 RESID 74 (I): CB 38.311 38.311 37.518 0.793 RESID 74 (I): H 8.962 8.962 8.549 0.413 RESID 75 (K): N 130.310 130.310 129.427 0.883 RESID 75 (K): HA 4.553 4.553 3.946 0.607 RESID 75 (K): C 175.217 175.217 176.960 -1.743 RESID 75 (K): CA 56.457 56.457 58.991 -2.534 RESID 75 (K): CB 33.272 33.272 32.721 0.551 RESID 75 (K): H 8.842 8.842 8.812 0.030 N HA C CA CB H RESID 5 (Q): 5.526 -0.028 -0.444 -0.439 0.087 -0.335 RESID 6 (E): 1.362 0.809 -0.799 -1.202 2.872 0.369 RESID 7 (A): -1.041 -0.035 -1.854 -0.714 1.764 0.770 RESID 8 (V): -3.616 0.290 1.347 -0.562 -0.074 0.000 RESID 9 (V): 1.689 0.317 -2.876 -0.516 -0.710 0.272 RESID 10 (K): -1.672 0.382 0.143 0.110 0.778 0.446 RESID 11 (L): -3.834 0.599 2.271 -2.154 -2.710 0.176 RESID 12 (R): 3.418 0.413 0.575 -0.025 -0.116 1.097 RESID 13 (V): -0.741 0.356 -0.867 -1.256 1.233 0.004 RESID 14 (E): 0.045 0.216 -0.952 -0.949 1.083 0.241 RESID 15 (G): 0.783 ----- 1.709 0.280 ----- 0.638 RESID 16 (M): 0.916 0.322 1.814 0.032 ----- 1.148 RESID 17 (T): 4.340 ----- 2.108 -3.963 ----- 0.477 RESID 18 (C): 0.680 0.457 -0.588 -1.538 3.401 0.251 RESID 20 (S): 10.654 0.375 2.090 3.022 ----- -0.053 RESID 21 (C): 7.102 -0.170 1.193 2.191 1.301 -0.830 RESID 22 (V): -1.674 -0.275 0.097 -0.136 0.046 -1.032 RESID 23 (S): -1.178 0.090 1.373 -0.477 -0.131 0.529 RESID 24 (S): 2.023 0.578 0.078 0.248 -0.615 0.593 RESID 25 (I): 0.374 -0.281 -0.048 1.685 0.995 0.305 RESID 26 (E): -2.975 -0.470 -0.944 1.383 0.398 0.612 RESID 27 (G): -4.494 ----- -0.411 0.295 ----- 0.302 RESID 28 (K): -3.003 0.003 ----- 0.509 0.664 0.228 RESID 29 (V): -0.426 -0.278 0.188 0.347 -0.761 0.968 RESID 30 (R): -2.014 -0.298 -0.647 0.271 -0.163 0.486 RESID 31 (K): -2.094 -0.067 0.308 0.635 0.087 -1.085 RESID 32 (L): -0.038 -0.022 -0.157 0.222 -0.492 0.260 RESID 33 (Q): 1.549 -0.157 -0.958 -0.308 -0.703 0.163 RESID 34 (G): 1.853 ----- -1.101 0.799 ----- 0.856 RESID 35 (V): -2.012 -0.033 -0.537 -0.148 -1.207 -0.346 RESID 36 (V): 3.606 -0.259 0.329 0.636 0.969 0.273 RESID 37 (R): 0.538 0.153 -0.080 0.401 -0.715 0.074 RESID 38 (V): -2.290 0.321 -2.927 -1.730 -0.488 0.265 RESID 39 (K): -1.931 0.172 1.099 0.117 1.001 -0.225 RESID 40 (V): 6.918 0.465 -1.928 0.429 -1.006 1.680 RESID 41 (S): -0.971 0.031 0.261 -0.521 1.688 0.631 RESID 42 (L): 3.963 0.176 2.211 1.104 0.302 0.201 RESID 44 (N): -1.952 -0.036 -0.339 -0.313 -1.181 0.348 RESID 45 (Q): 4.155 -0.303 1.401 -0.270 -0.168 -0.100 RESID 46 (E): 0.216 0.737 -0.024 0.452 1.274 -0.046 RESID 47 (A): 2.947 0.489 -0.218 -1.113 0.369 0.050 RESID 48 (V): -0.801 -0.178 1.293 2.067 -0.787 0.010 RESID 49 (I): 1.439 0.396 -0.424 -0.130 0.621 0.003 RESID 50 (T): 1.195 0.663 0.379 -0.666 -0.548 0.132 RESID 51 (Y): 2.229 0.653 -1.005 -0.277 1.374 0.257 RESID 52 (Q): 2.750 0.717 1.691 0.160 ----- 0.647 RESID 53 (P): ----- ----- ----- -0.613 0.684 ----- RESID 54 (Y): 1.077 -0.192 -0.148 0.607 0.380 1.026 RESID 55 (L): -0.546 -0.051 -0.963 -0.154 2.597 0.866 RESID 56 (I): 4.407 0.061 -3.679 2.270 -0.949 0.351 RESID 57 (Q): -5.988 0.228 0.940 -2.664 1.323 -0.781 RESID 58 (P): ----- ----- ----- 0.371 -0.154 ----- RESID 59 (E): -1.642 -0.393 -0.501 1.413 -0.614 1.027 RESID 60 (D): -1.535 -0.156 0.229 0.058 0.205 -1.317 RESID 61 (L): 1.602 -0.443 -1.317 0.955 0.283 -0.225 RESID 62 (R): -1.800 0.865 -0.231 -0.435 -0.683 0.323 RESID 63 (D): 1.501 -0.030 0.249 0.394 -1.693 0.325 RESID 64 (H): 0.437 0.102 1.552 1.401 0.420 0.835 RESID 65 (V): 0.594 0.425 ----- 1.449 0.650 0.015 RESID 66 (N): 3.472 0.651 3.041 0.253 -0.373 0.777 RESID 67 (D): 0.418 -0.096 0.177 0.759 -0.045 0.250 RESID 68 (M): -0.243 -0.191 -1.221 0.696 0.651 0.246 RESID 69 (G): -3.246 ----- -0.042 -0.642 ----- 0.044 RESID 70 (F): 0.723 0.070 -3.099 1.273 0.201 -0.885 RESID 71 (E): -1.639 0.390 -0.790 0.726 1.114 -0.797 RESID 72 (A): 7.706 1.683 -0.360 -3.341 3.219 1.779 RESID 73 (A): -4.687 -0.215 0.541 0.200 -0.011 0.462 RESID 74 (I): 2.070 0.178 -0.472 0.807 0.793 0.413 RESID 75 (K): 0.883 0.607 -1.743 -2.534 0.551 0.030 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 68 Average Difference: -0.606 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 71 Average Difference: -0.171 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 66 Average Difference: 0.063 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 70 Average Difference: -0.027 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 62 Average Difference: -0.315 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 68 Average Difference: -0.246 +/- 0.583 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 116.180 5.065 RESID 4 (M): HA 4.302 4.302 4.538 -0.236 RESID 4 (M): C 175.828 175.828 175.460 0.368 RESID 4 (M): CA 56.414 56.414 54.391 2.023 RESID 4 (M): CB 32.361 32.361 34.430 -2.069 RESID 4 (M): H 8.363 8.363 7.812 0.551 RESID 5 (Q): N 121.670 121.670 118.339 3.331 RESID 5 (Q): HA 4.250 4.250 4.151 0.099 RESID 5 (Q): C 175.245 175.245 175.432 -0.187 RESID 5 (Q): CA 56.500 56.500 56.614 -0.114 RESID 5 (Q): CB 29.319 29.319 28.991 0.328 RESID 5 (Q): H 8.266 8.266 8.458 -0.192 RESID 6 (E): N 120.500 120.500 118.801 1.699 RESID 6 (E): HA 4.777 4.777 4.370 0.407 RESID 6 (E): C 174.619 174.619 174.959 -0.340 RESID 6 (E): CA 55.039 55.039 55.414 -0.376 RESID 6 (E): CB 32.664 32.664 30.254 2.410 RESID 6 (E): H 8.238 8.238 7.658 0.580 RESID 7 (A): N 125.790 125.790 125.636 0.154 RESID 7 (A): HA 4.562 4.562 4.642 -0.080 RESID 7 (A): C 173.633 173.633 175.390 -1.757 RESID 7 (A): CA 50.270 50.270 50.976 -0.706 RESID 7 (A): CB 22.412 22.412 20.684 1.728 RESID 7 (A): H 8.838 8.838 8.176 0.662 RESID 8 (V): N 117.770 117.770 121.103 -3.333 RESID 8 (V): HA 5.366 5.366 5.098 0.268 RESID 8 (V): C 176.717 176.717 176.348 0.369 RESID 8 (V): CA 60.582 60.582 60.152 0.430 RESID 8 (V): CB 34.923 34.923 35.108 -0.184 RESID 8 (V): H 8.340 8.340 8.468 -0.128 RESID 9 (V): N 128.140 128.140 118.986 9.154 RESID 9 (V): HA 4.825 4.825 4.426 0.399 RESID 9 (V): C 170.910 170.910 175.571 -4.661 RESID 9 (V): CA 59.121 59.121 60.794 -1.673 RESID 9 (V): CB 34.879 34.879 32.222 2.657 RESID 9 (V): H 9.560 9.560 8.606 0.954 RESID 10 (K): N 126.441 126.441 121.843 4.598 RESID 10 (K): HA 5.396 5.396 4.153 1.243 RESID 10 (K): C 175.078 175.078 175.407 -0.329 RESID 10 (K): CA 54.395 54.395 57.107 -2.712 RESID 10 (K): CB 34.184 34.184 31.599 2.585 RESID 10 (K): H 8.821 8.821 7.876 0.945 RESID 11 (L): N 119.930 119.930 123.652 -3.722 RESID 11 (L): HA 5.371 5.371 4.636 0.735 RESID 11 (L): C 177.801 177.801 175.866 1.935 RESID 11 (L): CA 51.903 51.903 53.703 -1.800 RESID 11 (L): CB 43.914 43.914 45.877 -1.963 RESID 11 (L): H 9.277 9.277 8.737 0.540 RESID 12 (R): N 125.200 125.200 120.013 5.187 RESID 12 (R): HA 4.904 4.904 4.614 0.290 RESID 12 (R): C 175.773 175.773 175.506 0.267 RESID 12 (R): CA 55.641 55.641 55.165 0.476 RESID 12 (R): CB 31.013 31.013 31.572 -0.559 RESID 12 (R): H 9.300 9.300 8.667 0.633 RESID 13 (V): N 126.780 126.780 127.509 -0.729 RESID 13 (V): HA 4.511 4.511 4.417 0.094 RESID 13 (V): C 174.564 174.564 176.215 -1.651 RESID 13 (V): CA 61.785 61.785 63.164 -1.379 RESID 13 (V): CB 33.706 33.706 32.429 1.277 RESID 13 (V): H 8.110 8.110 8.292 -0.182 RESID 14 (E): N 126.510 126.510 127.481 -0.971 RESID 14 (E): HA 4.665 4.665 4.539 0.126 RESID 14 (E): C 176.426 176.426 177.325 -0.899 RESID 14 (E): CA 55.383 55.383 56.085 -0.702 RESID 14 (E): CB 31.621 31.621 30.627 0.994 RESID 14 (E): H 9.100 9.100 8.531 0.569 RESID 15 (G): N 108.020 108.020 108.575 -0.555 RESID 15 (G): C 175.884 175.884 174.401 1.483 RESID 15 (G): CA 44.900 44.900 44.478 0.422 RESID 15 (G): H 8.680 8.680 7.958 0.722 RESID 16 (M): N 120.590 120.590 120.107 0.483 RESID 16 (M): HA 4.880 4.880 4.563 0.317 RESID 16 (M): C 177.342 177.342 175.747 1.595 RESID 16 (M): CA 56.672 56.672 56.630 0.042 RESID 16 (M): H 9.033 9.033 7.791 1.242 RESID 17 (T): N 123.321 123.321 117.211 6.110 RESID 17 (T): C 176.231 176.231 174.435 1.796 RESID 17 (T): CA 57.114 57.114 60.885 -3.771 RESID 17 (T): H 8.591 8.591 8.567 0.024 RESID 18 (C): N 120.560 120.560 117.841 2.719 RESID 18 (C): HA 5.060 5.060 4.214 0.846 RESID 18 (C): C 174.467 174.467 175.180 -0.713 RESID 18 (C): CA 57.500 57.500 60.081 -2.581 RESID 18 (C): CB 30.996 30.996 27.279 3.717 RESID 18 (C): H 8.809 8.809 8.374 0.435 RESID 20 (S): N 123.434 123.434 125.004 -1.570 RESID 20 (S): HA 4.461 4.461 4.395 0.066 RESID 20 (S): C 177.009 177.009 174.872 2.137 RESID 20 (S): CA 62.214 62.214 58.096 4.118 RESID 20 (S): H 8.297 8.297 8.850 -0.553 RESID 21 (C): N 125.740 125.740 122.137 3.603 RESID 21 (C): HA 4.060 4.060 4.115 -0.055 RESID 21 (C): C 177.495 177.495 175.440 2.055 RESID 21 (C): CA 63.546 63.546 61.719 1.827 RESID 21 (C): CB 28.800 28.800 27.274 1.526 RESID 21 (C): H 7.861 7.861 8.526 -0.665 RESID 22 (V): N 118.130 118.130 119.967 -1.837 RESID 22 (V): HA 3.210 3.210 3.395 -0.185 RESID 22 (V): C 177.843 177.843 177.782 0.061 RESID 22 (V): CA 66.425 66.425 66.849 -0.424 RESID 22 (V): CB 31.534 31.534 31.707 -0.173 RESID 22 (V): H 6.860 6.860 8.120 -1.260 RESID 23 (S): N 112.820 112.820 114.247 -1.427 RESID 23 (S): HA 4.220 4.220 4.131 0.089 RESID 23 (S): C 178.162 178.162 176.586 1.576 RESID 23 (S): CA 61.398 61.398 61.511 -0.113 RESID 23 (S): CB 62.550 62.550 62.828 -0.278 RESID 23 (S): H 8.341 8.341 7.708 0.633 RESID 24 (S): N 119.341 119.341 117.803 1.538 RESID 24 (S): HA 4.859 4.859 4.280 0.579 RESID 24 (S): C 176.856 176.856 176.317 0.539 RESID 24 (S): CA 61.570 61.570 61.150 0.420 RESID 24 (S): CB 62.506 62.506 63.040 -0.534 RESID 24 (S): H 8.286 8.286 7.358 0.928 RESID 25 (I): N 122.340 122.340 121.250 1.090 RESID 25 (I): HA 3.592 3.592 3.695 -0.103 RESID 25 (I): C 177.912 177.912 177.560 0.352 RESID 25 (I): CA 66.038 66.038 64.655 1.383 RESID 25 (I): CB 38.485 38.485 37.601 0.884 RESID 25 (I): H 8.057 8.057 8.468 -0.411 RESID 26 (E): N 117.081 117.081 120.054 -2.973 RESID 26 (E): HA 3.555 3.555 4.024 -0.469 RESID 26 (E): C 178.523 178.523 179.413 -0.890 RESID 26 (E): CA 60.625 60.625 59.131 1.494 RESID 26 (E): CB 29.821 29.821 29.431 0.390 RESID 26 (E): H 8.504 8.504 7.698 0.806 RESID 27 (G): N 102.731 102.731 107.745 -5.014 RESID 27 (G): C 175.925 175.925 176.248 -0.323 RESID 27 (G): CA 46.833 46.833 46.635 0.198 RESID 27 (G): H 8.231 8.231 7.767 0.464 RESID 28 (K): N 119.316 119.316 121.995 -2.679 RESID 28 (K): HA 4.110 4.110 4.016 0.094 RESID 28 (K): CA 59.029 59.029 59.050 -0.021 RESID 28 (K): CB 32.916 32.916 31.983 0.933 RESID 28 (K): H 7.640 7.640 7.503 0.137 RESID 29 (V): N 118.845 118.845 119.516 -0.671 RESID 29 (V): HA 3.450 3.450 3.650 -0.200 RESID 29 (V): C 177.259 177.259 177.641 -0.382 RESID 29 (V): CA 65.737 65.737 65.465 0.272 RESID 29 (V): CB 31.317 31.317 32.003 -0.686 RESID 29 (V): H 8.577 8.577 7.561 1.016 RESID 30 (R): N 115.480 115.480 118.258 -2.778 RESID 30 (R): HA 3.820 3.820 4.089 -0.269 RESID 30 (R): C 176.717 176.717 177.210 -0.493 RESID 30 (R): CA 58.648 58.648 58.465 0.183 RESID 30 (R): CB 30.101 30.101 30.107 -0.006 RESID 30 (R): H 8.083 8.083 7.911 0.172 RESID 31 (K): N 114.395 114.395 116.065 -1.670 RESID 31 (K): HA 4.191 4.191 4.303 -0.112 RESID 31 (K): C 176.870 176.870 176.748 0.122 RESID 31 (K): CA 56.242 56.242 55.632 0.611 RESID 31 (K): CB 32.924 32.924 32.937 -0.013 RESID 31 (K): H 6.757 6.757 7.862 -1.105 RESID 32 (L): N 121.290 121.290 121.895 -0.605 RESID 32 (L): HA 4.095 4.095 4.212 -0.117 RESID 32 (L): C 177.398 177.398 177.517 -0.119 RESID 32 (L): CA 54.653 54.653 55.044 -0.391 RESID 32 (L): CB 41.308 41.308 42.019 -0.711 RESID 32 (L): H 7.386 7.386 7.418 -0.032 RESID 33 (Q): N 124.330 124.330 122.944 1.386 RESID 33 (Q): HA 4.090 4.090 4.283 -0.193 RESID 33 (Q): C 175.661 175.661 176.683 -1.022 RESID 33 (Q): CA 56.895 56.895 57.178 -0.283 RESID 33 (Q): CB 28.077 28.077 28.827 -0.750 RESID 33 (Q): H 8.650 8.650 8.550 0.100 RESID 34 (G): N 109.990 109.990 108.254 1.736 RESID 34 (G): C 173.911 173.911 175.109 -1.198 RESID 34 (G): CA 45.544 45.544 44.762 0.782 RESID 34 (G): H 8.759 8.759 7.916 0.843 RESID 35 (V): N 119.540 119.540 121.422 -1.882 RESID 35 (V): HA 3.850 3.850 3.879 -0.029 RESID 35 (V): C 175.759 175.759 176.057 -0.298 RESID 35 (V): CA 63.803 63.803 63.755 0.048 RESID 35 (V): CB 31.426 31.426 32.776 -1.350 RESID 35 (V): H 7.600 7.600 7.928 -0.328 RESID 36 (V): N 130.030 130.030 126.525 3.505 RESID 36 (V): HA 3.912 3.912 4.094 -0.182 RESID 36 (V): C 176.023 176.023 175.537 0.486 RESID 36 (V): CA 64.200 64.200 64.296 -0.096 RESID 36 (V): CB 33.680 33.680 32.792 0.888 RESID 36 (V): H 9.141 9.141 8.756 0.385 RESID 37 (R): N 116.750 116.750 116.120 0.630 RESID 37 (R): HA 4.641 4.641 4.547 0.094 RESID 37 (R): C 173.230 173.230 173.668 -0.438 RESID 37 (R): CA 55.581 55.581 55.123 0.458 RESID 37 (R): CB 33.937 33.937 34.353 -0.416 RESID 37 (R): H 7.859 7.859 7.719 0.140 RESID 38 (V): N 119.900 119.900 117.976 1.924 RESID 38 (V): HA 4.979 4.979 4.953 0.026 RESID 38 (V): C 171.841 171.841 173.992 -2.151 RESID 38 (V): CA 59.637 59.637 60.338 -0.701 RESID 38 (V): CB 33.359 33.359 33.959 -0.600 RESID 38 (V): H 8.785 8.785 8.468 0.317 RESID 39 (K): N 126.750 126.750 127.055 -0.305 RESID 39 (K): HA 4.810 4.810 4.640 0.170 RESID 39 (K): C 175.634 175.634 174.869 0.765 RESID 39 (K): CA 54.438 54.438 54.734 -0.296 RESID 39 (K): CB 35.357 35.357 34.894 0.463 RESID 39 (K): H 8.360 8.360 8.575 -0.215 RESID 40 (V): N 131.410 131.410 126.466 4.944 RESID 40 (V): HA 4.787 4.787 4.417 0.370 RESID 40 (V): C 173.522 173.522 175.018 -1.496 RESID 40 (V): CA 60.968 60.968 61.275 -0.307 RESID 40 (V): CB 32.403 32.403 33.948 -1.545 RESID 40 (V): H 10.183 10.183 8.620 1.563 RESID 41 (S): N 120.470 120.470 121.572 -1.102 RESID 41 (S): HA 4.852 4.852 4.837 0.015 RESID 41 (S): C 175.217 175.217 175.050 0.167 RESID 41 (S): CA 55.039 55.039 56.181 -1.143 RESID 41 (S): CB 64.710 64.710 63.549 1.161 RESID 41 (S): H 8.868 8.868 8.526 0.342 RESID 42 (L): N 130.390 130.390 125.774 4.616 RESID 42 (L): HA 4.810 4.810 4.443 0.367 RESID 42 (L): C 179.982 179.982 177.671 2.311 RESID 42 (L): CA 57.875 57.875 57.117 0.758 RESID 42 (L): CB 42.030 42.030 41.709 0.320 RESID 42 (L): H 8.998 8.998 8.822 0.176 RESID 44 (N): N 116.079 116.079 117.460 -1.381 RESID 44 (N): HA 4.844 4.844 4.925 -0.081 RESID 44 (N): C 173.786 173.786 174.221 -0.435 RESID 44 (N): CA 52.290 52.290 52.405 -0.115 RESID 44 (N): CB 38.180 38.180 39.093 -0.913 RESID 44 (N): H 7.812 7.812 7.554 0.258 RESID 45 (Q): N 117.658 117.658 113.823 3.835 RESID 45 (Q): HA 3.601 3.601 3.953 -0.352 RESID 45 (Q): C 175.314 175.314 173.860 1.454 RESID 45 (Q): CA 56.930 56.930 57.256 -0.326 RESID 45 (Q): CB 26.061 26.061 26.321 -0.260 RESID 45 (Q): H 7.679 7.679 7.807 -0.128 RESID 46 (E): N 116.510 116.510 115.847 0.663 RESID 46 (E): HA 5.694 5.694 4.788 0.906 RESID 46 (E): C 173.869 173.869 173.705 0.164 RESID 46 (E): CA 54.395 54.395 54.013 0.382 RESID 46 (E): CB 35.531 35.531 34.096 1.435 RESID 46 (E): H 7.780 7.780 7.825 -0.045 RESID 47 (A): N 124.870 124.870 124.026 0.844 RESID 47 (A): HA 5.107 5.107 4.696 0.411 RESID 47 (A): C 174.758 174.758 175.175 -0.417 RESID 47 (A): CA 49.798 49.798 50.548 -0.750 RESID 47 (A): CB 22.076 22.076 21.590 0.486 RESID 47 (A): H 9.170 9.170 8.480 0.690 RESID 48 (V): N 123.890 123.890 123.860 0.030 RESID 48 (V): HA 4.572 4.572 4.510 0.062 RESID 48 (V): C 176.217 176.217 174.315 1.902 RESID 48 (V): CA 62.644 62.644 61.586 1.058 RESID 48 (V): CB 32.533 32.533 33.384 -0.851 RESID 48 (V): H 8.930 8.930 8.945 -0.015 RESID 49 (I): N 129.890 129.890 128.385 1.505 RESID 49 (I): HA 4.840 4.840 4.384 0.456 RESID 49 (I): C 174.619 174.619 174.830 -0.211 RESID 49 (I): CA 60.410 60.410 60.524 -0.114 RESID 49 (I): CB 40.917 40.917 39.950 0.967 RESID 49 (I): H 9.340 9.340 8.890 0.450 RESID 50 (T): N 125.910 125.910 124.401 1.509 RESID 50 (T): HA 5.486 5.486 4.885 0.601 RESID 50 (T): C 174.286 174.286 173.769 0.517 RESID 50 (T): CA 61.871 61.871 62.472 -0.601 RESID 50 (T): CB 68.762 68.762 69.379 -0.617 RESID 50 (T): H 9.225 9.225 8.943 0.282 RESID 51 (Y): N 127.720 127.720 125.778 1.942 RESID 51 (Y): HA 5.665 5.665 4.874 0.791 RESID 51 (Y): C 171.758 171.758 172.664 -0.906 RESID 51 (Y): CA 55.125 55.125 55.563 -0.438 RESID 51 (Y): CB 41.544 41.544 40.833 0.711 RESID 51 (Y): H 9.846 9.846 9.469 0.377 RESID 52 (Q): N 120.470 120.470 118.466 2.004 RESID 52 (Q): HA 5.023 5.023 4.638 0.385 RESID 52 (Q): C 175.286 175.286 174.001 1.285 RESID 52 (Q): CA 51.989 51.989 51.245 0.744 RESID 52 (Q): H 9.072 9.072 8.580 0.492 RESID 53 (P): CA 63.718 63.718 64.777 -1.059 RESID 53 (P): CB 32.403 32.403 31.871 0.532 RESID 54 (Y): N 114.650 114.650 116.577 -1.927 RESID 54 (Y): HA 4.401 4.401 4.469 -0.068 RESID 54 (Y): C 175.689 175.689 175.028 0.661 RESID 54 (Y): CA 58.734 58.734 59.202 -0.468 RESID 54 (Y): CB 37.572 37.572 38.940 -1.368 RESID 54 (Y): H 8.158 8.158 8.059 0.099 RESID 55 (L): N 117.788 117.788 117.717 0.071 RESID 55 (L): HA 4.412 4.412 4.447 -0.035 RESID 55 (L): C 175.786 175.786 176.865 -1.079 RESID 55 (L): CA 55.039 55.039 54.972 0.067 RESID 55 (L): CB 45.869 45.869 43.446 2.423 RESID 55 (L): H 7.968 7.968 7.343 0.625 RESID 56 (I): N 121.565 121.565 118.262 3.303 RESID 56 (I): HA 4.421 4.421 4.375 0.046 RESID 56 (I): C 170.396 170.396 174.260 -3.864 RESID 56 (I): CA 61.355 61.355 58.989 2.366 RESID 56 (I): CB 40.787 40.787 41.298 -0.512 RESID 56 (I): H 8.211 8.211 7.798 0.413 RESID 57 (Q): N 119.400 119.400 123.990 -4.590 RESID 57 (Q): HA 4.993 4.993 4.856 0.137 RESID 57 (Q): C 175.911 175.911 174.837 1.074 RESID 57 (Q): CA 52.247 52.247 54.360 -2.113 RESID 57 (Q): CB 29.884 29.884 29.257 0.627 RESID 57 (Q): H 7.953 7.953 8.648 -0.695 RESID 58 (P): CA 66.080 66.080 65.634 0.446 RESID 58 (P): CB 31.800 31.800 31.799 0.001 RESID 59 (E): N 116.700 116.700 118.333 -1.633 RESID 59 (E): HA 3.577 3.577 3.972 -0.395 RESID 59 (E): C 177.634 177.634 178.292 -0.658 RESID 59 (E): CA 61.355 61.355 59.954 1.401 RESID 59 (E): CB 28.407 28.407 29.060 -0.653 RESID 59 (E): H 9.588 9.588 8.660 0.928 RESID 60 (D): N 116.670 116.670 118.238 -1.568 RESID 60 (D): HA 4.271 4.271 4.424 -0.153 RESID 60 (D): C 178.898 178.898 178.724 0.174 RESID 60 (D): CA 56.887 56.887 57.202 -0.315 RESID 60 (D): CB 40.726 40.726 40.656 0.070 RESID 60 (D): H 6.994 6.994 8.303 -1.309 RESID 61 (L): N 120.023 120.023 118.423 1.600 RESID 61 (L): HA 3.759 3.759 4.250 -0.491 RESID 61 (L): C 177.009 177.009 178.275 -1.266 RESID 61 (L): CA 58.219 58.219 57.270 0.950 RESID 61 (L): CB 41.565 41.565 41.272 0.293 RESID 61 (L): H 7.220 7.220 7.509 -0.289 RESID 62 (R): N 117.758 117.758 119.607 -1.849 RESID 62 (R): HA 4.710 4.710 3.854 0.856 RESID 62 (R): C 177.676 177.676 177.977 -0.301 RESID 62 (R): CA 59.422 59.422 59.692 -0.270 RESID 62 (R): CB 28.971 28.971 29.697 -0.726 RESID 62 (R): H 8.034 8.034 7.874 0.160 RESID 63 (D): N 119.490 119.490 117.272 2.218 RESID 63 (D): HA 4.388 4.388 4.396 -0.008 RESID 63 (D): C 178.190 178.190 178.290 -0.100 RESID 63 (D): CA 57.660 57.660 57.143 0.517 RESID 63 (D): CB 39.093 39.093 40.739 -1.646 RESID 63 (D): H 8.187 8.187 7.857 0.330 RESID 64 (H): N 119.289 119.289 118.924 0.365 RESID 64 (H): HA 4.359 4.359 4.284 0.075 RESID 64 (H): C 178.607 178.607 178.061 0.546 RESID 64 (H): CA 60.324 60.324 59.099 1.224 RESID 64 (H): CB 30.400 30.400 30.009 0.391 RESID 64 (H): H 8.250 8.250 7.470 0.780 RESID 65 (V): N 119.590 119.590 119.856 -0.266 RESID 65 (V): HA 3.722 3.722 3.709 0.013 RESID 65 (V): CA 66.940 66.940 66.845 0.095 RESID 65 (V): CB 31.813 31.813 31.680 0.133 RESID 65 (V): H 7.638 7.638 7.737 -0.099 RESID 66 (N): N 121.680 121.680 116.855 4.825 RESID 66 (N): HA 5.150 5.150 4.692 0.458 RESID 66 (N): C 180.454 180.454 177.328 3.126 RESID 66 (N): CA 55.683 55.683 55.810 -0.127 RESID 66 (N): CB 37.986 37.986 38.221 -0.235 RESID 66 (N): H 8.461 8.461 8.003 0.458 RESID 67 (D): N 120.750 120.750 120.021 0.729 RESID 67 (D): HA 4.440 4.440 4.479 -0.039 RESID 67 (D): C 177.537 177.537 177.191 0.346 RESID 67 (D): CA 56.628 56.628 55.959 0.669 RESID 67 (D): CB 40.483 40.483 40.489 -0.006 RESID 67 (D): H 8.385 8.385 7.851 0.534 RESID 68 (M): N 116.510 116.510 115.608 0.902 RESID 68 (M): HA 4.287 4.287 4.373 -0.086 RESID 68 (M): C 176.064 176.064 177.257 -1.193 RESID 68 (M): CA 56.672 56.672 57.123 -0.452 RESID 68 (M): CB 33.933 33.933 33.407 0.526 RESID 68 (M): H 7.680 7.680 7.638 0.042 RESID 69 (G): N 105.290 105.290 105.998 -0.708 RESID 69 (G): C 173.640 173.640 174.687 -1.047 RESID 69 (G): CA 44.756 44.756 45.631 -0.875 RESID 69 (G): H 8.049 8.049 8.258 -0.209 RESID 70 (F): N 118.850 118.850 120.519 -1.669 RESID 70 (F): HA 4.736 4.736 4.749 -0.013 RESID 70 (F): C 172.772 172.772 174.790 -2.018 RESID 70 (F): CA 56.859 56.859 56.245 0.614 RESID 70 (F): CB 40.570 40.570 41.036 -0.466 RESID 70 (F): H 6.689 6.689 8.110 -1.421 RESID 71 (E): N 118.550 118.550 118.921 -0.371 RESID 71 (E): HA 4.710 4.710 4.699 0.011 RESID 71 (E): C 175.370 175.370 175.552 -0.182 RESID 71 (E): CA 55.899 55.899 54.996 0.903 RESID 71 (E): CB 30.709 30.709 31.123 -0.414 RESID 71 (E): H 8.030 8.030 8.759 -0.729 RESID 72 (A): N 129.745 129.745 127.561 2.184 RESID 72 (A): HA 5.916 5.916 5.339 0.577 RESID 72 (A): C 176.245 176.245 175.988 0.257 RESID 72 (A): CA 49.669 49.669 50.607 -0.938 RESID 72 (A): CB 22.495 22.495 21.547 0.948 RESID 72 (A): H 9.580 9.580 8.646 0.934 RESID 73 (A): N 121.581 121.581 125.379 -3.798 RESID 73 (A): HA 4.521 4.521 4.818 -0.297 RESID 73 (A): C 176.162 176.162 176.432 -0.270 RESID 73 (A): CA 50.743 50.743 50.470 0.273 RESID 73 (A): CB 22.629 22.629 22.045 0.584 RESID 73 (A): H 8.633 8.633 8.259 0.374 RESID 74 (I): N 123.360 123.360 123.743 -0.383 RESID 74 (I): HA 3.994 3.994 3.751 0.243 RESID 74 (I): C 176.217 176.217 176.944 -0.727 RESID 74 (I): CA 63.331 63.331 62.682 0.649 RESID 74 (I): CB 38.311 38.311 37.202 1.109 RESID 74 (I): H 8.962 8.962 8.601 0.361 RESID 75 (K): N 130.310 130.310 127.964 2.346 RESID 75 (K): HA 4.553 4.553 3.902 0.651 RESID 75 (K): C 175.217 175.217 176.592 -1.375 RESID 75 (K): CA 56.457 56.457 59.135 -2.678 RESID 75 (K): CB 33.272 33.272 32.874 0.398 RESID 75 (K): H 8.842 8.842 8.920 -0.078 N HA C CA CB H RESID 5 (Q): 3.331 0.099 -0.187 -0.114 0.328 -0.192 RESID 6 (E): 1.699 0.407 -0.340 -0.376 2.410 0.580 RESID 7 (A): 0.154 -0.080 -1.757 -0.706 1.728 0.662 RESID 8 (V): -3.333 0.268 0.369 0.430 -0.184 -0.128 RESID 9 (V): 9.154 0.399 -4.661 -1.673 2.657 0.954 RESID 10 (K): 4.598 1.243 -0.329 -2.712 2.585 0.945 RESID 11 (L): -3.722 0.735 1.935 -1.800 -1.963 0.540 RESID 12 (R): 5.187 0.290 0.267 0.476 -0.559 0.633 RESID 13 (V): -0.729 0.094 -1.651 -1.379 1.277 -0.182 RESID 14 (E): -0.971 0.126 -0.899 -0.702 0.994 0.569 RESID 15 (G): -0.555 ----- 1.483 0.422 ----- 0.722 RESID 16 (M): 0.483 0.317 1.595 0.042 ----- 1.242 RESID 17 (T): 6.110 ----- 1.796 -3.771 ----- 0.024 RESID 18 (C): 2.719 0.846 -0.713 -2.581 3.717 0.435 RESID 20 (S): -1.570 0.066 2.137 4.118 ----- -0.553 RESID 21 (C): 3.603 -0.055 2.055 1.827 1.526 -0.665 RESID 22 (V): -1.837 -0.185 0.061 -0.424 -0.173 -1.260 RESID 23 (S): -1.427 0.089 1.576 -0.113 -0.278 0.633 RESID 24 (S): 1.538 0.579 0.539 0.420 -0.534 0.928 RESID 25 (I): 1.090 -0.103 0.352 1.383 0.884 -0.411 RESID 26 (E): -2.973 -0.469 -0.890 1.494 0.390 0.806 RESID 27 (G): -5.014 ----- -0.323 0.198 ----- 0.464 RESID 28 (K): -2.679 0.094 ----- -0.021 0.933 0.137 RESID 29 (V): -0.671 -0.200 -0.382 0.272 -0.686 1.016 RESID 30 (R): -2.778 -0.269 -0.493 0.183 -0.006 0.172 RESID 31 (K): -1.670 -0.112 0.122 0.611 -0.013 -1.105 RESID 32 (L): -0.605 -0.117 -0.119 -0.391 -0.711 -0.032 RESID 33 (Q): 1.386 -0.193 -1.022 -0.283 -0.750 0.100 RESID 34 (G): 1.736 ----- -1.198 0.782 ----- 0.843 RESID 35 (V): -1.882 -0.029 -0.298 0.048 -1.350 -0.328 RESID 36 (V): 3.505 -0.182 0.486 -0.096 0.888 0.385 RESID 37 (R): 0.630 0.094 -0.438 0.458 -0.416 0.140 RESID 38 (V): 1.924 0.026 -2.151 -0.701 -0.600 0.317 RESID 39 (K): -0.305 0.170 0.765 -0.296 0.463 -0.215 RESID 40 (V): 4.944 0.370 -1.496 -0.307 -1.545 1.563 RESID 41 (S): -1.102 0.015 0.167 -1.143 1.161 0.342 RESID 42 (L): 4.616 0.367 2.311 0.758 0.320 0.176 RESID 44 (N): -1.381 -0.081 -0.435 -0.115 -0.913 0.258 RESID 45 (Q): 3.835 -0.352 1.454 -0.326 -0.260 -0.128 RESID 46 (E): 0.663 0.906 0.164 0.382 1.435 -0.045 RESID 47 (A): 0.844 0.411 -0.417 -0.750 0.486 0.690 RESID 48 (V): 0.030 0.062 1.902 1.058 -0.851 -0.015 RESID 49 (I): 1.505 0.456 -0.211 -0.114 0.967 0.450 RESID 50 (T): 1.509 0.601 0.517 -0.601 -0.617 0.282 RESID 51 (Y): 1.942 0.791 -0.906 -0.438 0.711 0.377 RESID 52 (Q): 2.004 0.385 1.285 0.744 ----- 0.492 RESID 53 (P): ----- ----- ----- -1.059 0.532 ----- RESID 54 (Y): -1.927 -0.068 0.661 -0.468 -1.368 0.099 RESID 55 (L): 0.071 -0.035 -1.079 0.067 2.423 0.625 RESID 56 (I): 3.303 0.046 -3.864 2.366 -0.512 0.413 RESID 57 (Q): -4.590 0.137 1.074 -2.113 0.627 -0.695 RESID 58 (P): ----- ----- ----- 0.446 0.001 ----- RESID 59 (E): -1.633 -0.395 -0.658 1.401 -0.653 0.928 RESID 60 (D): -1.568 -0.153 0.174 -0.315 0.070 -1.309 RESID 61 (L): 1.600 -0.491 -1.266 0.950 0.293 -0.289 RESID 62 (R): -1.849 0.856 -0.301 -0.270 -0.726 0.160 RESID 63 (D): 2.218 -0.008 -0.100 0.517 -1.646 0.330 RESID 64 (H): 0.365 0.075 0.546 1.224 0.391 0.780 RESID 65 (V): -0.266 0.013 ----- 0.095 0.133 -0.099 RESID 66 (N): 4.825 0.458 3.126 -0.127 -0.235 0.458 RESID 67 (D): 0.729 -0.039 0.346 0.669 -0.006 0.534 RESID 68 (M): 0.902 -0.086 -1.193 -0.452 0.526 0.042 RESID 69 (G): -0.708 ----- -1.047 -0.875 ----- -0.209 RESID 70 (F): -1.669 -0.013 -2.018 0.614 -0.466 -1.421 RESID 71 (E): -0.371 0.011 -0.182 0.903 -0.414 -0.729 RESID 72 (A): 2.184 0.577 0.257 -0.938 0.948 0.934 RESID 73 (A): -3.798 -0.297 -0.270 0.273 0.584 0.374 RESID 74 (I): -0.383 0.243 -0.727 0.649 1.109 0.361 RESID 75 (K): 2.346 0.651 -1.375 -2.678 0.398 -0.078 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 68 Average Difference: -0.594 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 71 Average Difference: -0.144 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 66 Average Difference: 0.083 +/- 1.345 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 70 Average Difference: 0.042 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 62 Average Difference: -0.216 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 68 Average Difference: -0.211 +/- 0.596 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 116.062 5.183 RESID 4 (M): HA 4.302 4.302 4.120 0.182 RESID 4 (M): C 175.828 175.828 175.665 0.163 RESID 4 (M): CA 56.414 56.414 56.153 0.261 RESID 4 (M): CB 32.361 32.361 30.680 1.681 RESID 4 (M): H 8.363 8.363 8.691 -0.328 RESID 5 (Q): N 121.670 121.670 118.642 3.028 RESID 5 (Q): HA 4.250 4.250 4.233 0.017 RESID 5 (Q): C 175.245 175.245 175.881 -0.636 RESID 5 (Q): CA 56.500 56.500 56.321 0.179 RESID 5 (Q): CB 29.319 29.319 29.380 -0.061 RESID 5 (Q): H 8.266 8.266 8.540 -0.274 RESID 6 (E): N 120.500 120.500 118.705 1.795 RESID 6 (E): HA 4.777 4.777 4.087 0.690 RESID 6 (E): C 174.619 174.619 175.390 -0.771 RESID 6 (E): CA 55.039 55.039 56.639 -1.600 RESID 6 (E): CB 32.664 32.664 29.677 2.987 RESID 6 (E): H 8.238 8.238 7.711 0.527 RESID 7 (A): N 125.790 125.790 123.673 2.117 RESID 7 (A): HA 4.562 4.562 4.694 -0.132 RESID 7 (A): C 173.633 173.633 175.154 -1.521 RESID 7 (A): CA 50.270 50.270 50.733 -0.463 RESID 7 (A): CB 22.412 22.412 21.663 0.749 RESID 7 (A): H 8.838 8.838 8.553 0.285 RESID 8 (V): N 117.770 117.770 118.187 -0.417 RESID 8 (V): HA 5.366 5.366 4.992 0.374 RESID 8 (V): C 176.717 176.717 176.760 -0.043 RESID 8 (V): CA 60.582 60.582 60.670 -0.088 RESID 8 (V): CB 34.923 34.923 34.816 0.107 RESID 8 (V): H 8.340 8.340 8.410 -0.070 RESID 9 (V): N 128.140 128.140 119.173 8.967 RESID 9 (V): HA 4.825 4.825 4.383 0.442 RESID 9 (V): C 170.910 170.910 174.896 -3.986 RESID 9 (V): CA 59.121 59.121 60.726 -1.605 RESID 9 (V): CB 34.879 34.879 32.471 2.408 RESID 9 (V): H 9.560 9.560 8.629 0.931 RESID 10 (K): N 126.441 126.441 121.763 4.678 RESID 10 (K): HA 5.396 5.396 4.159 1.237 RESID 10 (K): C 175.078 175.078 175.378 -0.300 RESID 10 (K): CA 54.395 54.395 57.410 -3.015 RESID 10 (K): CB 34.184 34.184 31.634 2.550 RESID 10 (K): H 8.821 8.821 7.821 1.000 RESID 11 (L): N 119.930 119.930 122.753 -2.823 RESID 11 (L): HA 5.371 5.371 4.686 0.685 RESID 11 (L): C 177.801 177.801 175.978 1.823 RESID 11 (L): CA 51.903 51.903 52.873 -0.970 RESID 11 (L): CB 43.914 43.914 45.456 -1.542 RESID 11 (L): H 9.277 9.277 8.674 0.603 RESID 12 (R): N 125.200 125.200 120.120 5.080 RESID 12 (R): HA 4.904 4.904 4.586 0.318 RESID 12 (R): C 175.773 175.773 175.123 0.650 RESID 12 (R): CA 55.641 55.641 55.134 0.507 RESID 12 (R): CB 31.013 31.013 31.753 -0.740 RESID 12 (R): H 9.300 9.300 8.617 0.683 RESID 13 (V): N 126.780 126.780 127.186 -0.406 RESID 13 (V): HA 4.511 4.511 4.418 0.093 RESID 13 (V): C 174.564 174.564 175.207 -0.643 RESID 13 (V): CA 61.785 61.785 62.656 -0.870 RESID 13 (V): CB 33.706 33.706 32.747 0.959 RESID 13 (V): H 8.110 8.110 8.113 -0.003 RESID 14 (E): N 126.510 126.510 127.686 -1.176 RESID 14 (E): HA 4.665 4.665 4.343 0.322 RESID 14 (E): C 176.426 176.426 177.312 -0.886 RESID 14 (E): CA 55.383 55.383 56.856 -1.473 RESID 14 (E): CB 31.621 31.621 31.369 0.252 RESID 14 (E): H 9.100 9.100 8.025 1.075 RESID 15 (G): N 108.020 108.020 108.788 -0.768 RESID 15 (G): C 175.884 175.884 174.315 1.569 RESID 15 (G): CA 44.900 44.900 46.155 -1.255 RESID 15 (G): H 8.680 8.680 8.248 0.432 RESID 16 (M): N 120.590 120.590 119.055 1.535 RESID 16 (M): HA 4.880 4.880 3.905 0.975 RESID 16 (M): C 177.342 177.342 175.476 1.866 RESID 16 (M): CA 56.672 56.672 56.188 0.484 RESID 16 (M): H 9.033 9.033 7.644 1.389 RESID 17 (T): N 123.321 123.321 115.179 8.142 RESID 17 (T): C 176.231 176.231 174.386 1.845 RESID 17 (T): CA 57.114 57.114 62.031 -4.917 RESID 17 (T): H 8.591 8.591 8.270 0.321 RESID 18 (C): N 120.560 120.560 119.649 0.911 RESID 18 (C): HA 5.060 5.060 4.782 0.278 RESID 18 (C): C 174.467 174.467 174.184 0.283 RESID 18 (C): CA 57.500 57.500 56.529 0.972 RESID 18 (C): CB 30.996 30.996 30.423 0.573 RESID 18 (C): H 8.809 8.809 8.159 0.650 RESID 20 (S): N 123.434 123.434 117.891 5.543 RESID 20 (S): HA 4.461 4.461 4.505 -0.044 RESID 20 (S): C 177.009 177.009 176.015 0.994 RESID 20 (S): CA 62.214 62.214 58.276 3.938 RESID 20 (S): H 8.297 8.297 8.383 -0.086 RESID 21 (C): N 125.740 125.740 123.242 2.498 RESID 21 (C): HA 4.060 4.060 4.326 -0.266 RESID 21 (C): C 177.495 177.495 176.736 0.759 RESID 21 (C): CA 63.546 63.546 61.670 1.876 RESID 21 (C): CB 28.800 28.800 26.339 2.461 RESID 21 (C): H 7.861 7.861 8.634 -0.773 RESID 22 (V): N 118.130 118.130 120.924 -2.794 RESID 22 (V): HA 3.210 3.210 3.556 -0.346 RESID 22 (V): C 177.843 177.843 178.030 -0.187 RESID 22 (V): CA 66.425 66.425 67.132 -0.707 RESID 22 (V): CB 31.534 31.534 31.509 0.025 RESID 22 (V): H 6.860 6.860 8.187 -1.327 RESID 23 (S): N 112.820 112.820 113.743 -0.923 RESID 23 (S): HA 4.220 4.220 4.224 -0.004 RESID 23 (S): C 178.162 178.162 176.448 1.714 RESID 23 (S): CA 61.398 61.398 61.757 -0.359 RESID 23 (S): CB 62.550 62.550 62.995 -0.445 RESID 23 (S): H 8.341 8.341 7.783 0.558 RESID 24 (S): N 119.341 119.341 118.079 1.262 RESID 24 (S): HA 4.859 4.859 4.251 0.608 RESID 24 (S): C 176.856 176.856 176.797 0.059 RESID 24 (S): CA 61.570 61.570 61.337 0.233 RESID 24 (S): CB 62.506 62.506 63.286 -0.780 RESID 24 (S): H 8.286 8.286 7.475 0.811 RESID 25 (I): N 122.340 122.340 122.765 -0.425 RESID 25 (I): HA 3.592 3.592 3.912 -0.320 RESID 25 (I): C 177.912 177.912 178.919 -1.007 RESID 25 (I): CA 66.038 66.038 64.872 1.166 RESID 25 (I): CB 38.485 38.485 37.899 0.586 RESID 25 (I): H 8.057 8.057 8.574 -0.517 RESID 26 (E): N 117.081 117.081 120.862 -3.781 RESID 26 (E): HA 3.555 3.555 4.035 -0.480 RESID 26 (E): C 178.523 178.523 179.262 -0.739 RESID 26 (E): CA 60.625 60.625 59.178 1.447 RESID 26 (E): CB 29.821 29.821 29.444 0.377 RESID 26 (E): H 8.504 8.504 7.979 0.525 RESID 27 (G): N 102.731 102.731 106.469 -3.738 RESID 27 (G): C 175.925 175.925 175.640 0.285 RESID 27 (G): CA 46.833 46.833 46.330 0.504 RESID 27 (G): H 8.231 8.231 7.904 0.327 RESID 28 (K): N 119.316 119.316 121.709 -2.393 RESID 28 (K): HA 4.110 4.110 4.105 0.005 RESID 28 (K): CA 59.029 59.029 58.392 0.637 RESID 28 (K): CB 32.916 32.916 32.121 0.795 RESID 28 (K): H 7.640 7.640 7.464 0.176 RESID 29 (V): N 118.845 118.845 119.034 -0.189 RESID 29 (V): HA 3.450 3.450 3.695 -0.245 RESID 29 (V): C 177.259 177.259 176.886 0.373 RESID 29 (V): CA 65.737 65.737 65.388 0.349 RESID 29 (V): CB 31.317 31.317 31.704 -0.387 RESID 29 (V): H 8.577 8.577 7.563 1.014 RESID 30 (R): N 115.480 115.480 117.547 -2.067 RESID 30 (R): HA 3.820 3.820 4.149 -0.329 RESID 30 (R): C 176.717 176.717 177.442 -0.725 RESID 30 (R): CA 58.648 58.648 58.376 0.272 RESID 30 (R): CB 30.101 30.101 30.363 -0.262 RESID 30 (R): H 8.083 8.083 7.438 0.645 RESID 31 (K): N 114.395 114.395 116.622 -2.227 RESID 31 (K): HA 4.191 4.191 4.297 -0.106 RESID 31 (K): C 176.870 176.870 176.581 0.289 RESID 31 (K): CA 56.242 56.242 55.860 0.382 RESID 31 (K): CB 32.924 32.924 33.048 -0.124 RESID 31 (K): H 6.757 6.757 7.874 -1.117 RESID 32 (L): N 121.290 121.290 121.189 0.101 RESID 32 (L): HA 4.095 4.095 4.264 -0.169 RESID 32 (L): C 177.398 177.398 177.744 -0.346 RESID 32 (L): CA 54.653 54.653 55.071 -0.418 RESID 32 (L): CB 41.308 41.308 41.638 -0.330 RESID 32 (L): H 7.386 7.386 7.066 0.320 RESID 33 (Q): N 124.330 124.330 124.429 -0.099 RESID 33 (Q): HA 4.090 4.090 4.247 -0.157 RESID 33 (Q): C 175.661 175.661 177.419 -1.758 RESID 33 (Q): CA 56.895 56.895 57.753 -0.858 RESID 33 (Q): CB 28.077 28.077 29.233 -1.156 RESID 33 (Q): H 8.650 8.650 8.567 0.083 RESID 34 (G): N 109.990 109.990 107.775 2.215 RESID 34 (G): C 173.911 173.911 175.276 -1.365 RESID 34 (G): CA 45.544 45.544 45.680 -0.136 RESID 34 (G): H 8.759 8.759 8.143 0.616 RESID 35 (V): N 119.540 119.540 120.931 -1.391 RESID 35 (V): HA 3.850 3.850 3.933 -0.083 RESID 35 (V): C 175.759 175.759 176.077 -0.318 RESID 35 (V): CA 63.803 63.803 63.988 -0.185 RESID 35 (V): CB 31.426 31.426 32.708 -1.282 RESID 35 (V): H 7.600 7.600 7.806 -0.206 RESID 36 (V): N 130.030 130.030 125.769 4.261 RESID 36 (V): HA 3.912 3.912 4.035 -0.123 RESID 36 (V): C 176.023 176.023 176.048 -0.025 RESID 36 (V): CA 64.200 64.200 63.610 0.590 RESID 36 (V): CB 33.680 33.680 32.605 1.075 RESID 36 (V): H 9.141 9.141 8.785 0.356 RESID 37 (R): N 116.750 116.750 116.714 0.036 RESID 37 (R): HA 4.641 4.641 4.516 0.125 RESID 37 (R): C 173.230 173.230 173.230 0.000 RESID 37 (R): CA 55.581 55.581 55.219 0.362 RESID 37 (R): CB 33.937 33.937 34.689 -0.752 RESID 37 (R): H 7.859 7.859 7.720 0.139 RESID 38 (V): N 119.900 119.900 122.131 -2.231 RESID 38 (V): HA 4.979 4.979 4.810 0.169 RESID 38 (V): C 171.841 171.841 174.265 -2.424 RESID 38 (V): CA 59.637 59.637 59.978 -0.341 RESID 38 (V): CB 33.359 33.359 34.221 -0.862 RESID 38 (V): H 8.785 8.785 8.475 0.310 RESID 39 (K): N 126.750 126.750 129.432 -2.682 RESID 39 (K): HA 4.810 4.810 4.742 0.068 RESID 39 (K): C 175.634 175.634 174.644 0.990 RESID 39 (K): CA 54.438 54.438 54.646 -0.208 RESID 39 (K): CB 35.357 35.357 34.755 0.602 RESID 39 (K): H 8.360 8.360 8.834 -0.474 RESID 40 (V): N 131.410 131.410 126.661 4.749 RESID 40 (V): HA 4.787 4.787 4.365 0.422 RESID 40 (V): C 173.522 173.522 175.100 -1.578 RESID 40 (V): CA 60.968 60.968 61.547 -0.579 RESID 40 (V): CB 32.403 32.403 33.777 -1.374 RESID 40 (V): H 10.183 10.183 8.625 1.558 RESID 41 (S): N 120.470 120.470 122.566 -2.096 RESID 41 (S): HA 4.852 4.852 4.851 0.001 RESID 41 (S): C 175.217 175.217 174.651 0.566 RESID 41 (S): CA 55.039 55.039 55.721 -0.682 RESID 41 (S): CB 64.710 64.710 63.029 1.681 RESID 41 (S): H 8.868 8.868 8.402 0.466 RESID 42 (L): N 130.390 130.390 125.380 5.010 RESID 42 (L): HA 4.810 4.810 4.311 0.499 RESID 42 (L): C 179.982 179.982 177.609 2.373 RESID 42 (L): CA 57.875 57.875 57.237 0.638 RESID 42 (L): CB 42.030 42.030 41.694 0.336 RESID 42 (L): H 8.998 8.998 8.644 0.354 RESID 44 (N): N 116.079 116.079 118.649 -2.570 RESID 44 (N): HA 4.844 4.844 4.841 0.003 RESID 44 (N): C 173.786 173.786 174.299 -0.513 RESID 44 (N): CA 52.290 52.290 52.815 -0.525 RESID 44 (N): CB 38.180 38.180 38.930 -0.750 RESID 44 (N): H 7.812 7.812 7.912 -0.100 RESID 45 (Q): N 117.658 117.658 114.147 3.511 RESID 45 (Q): HA 3.601 3.601 3.919 -0.318 RESID 45 (Q): C 175.314 175.314 173.924 1.390 RESID 45 (Q): CA 56.930 56.930 57.129 -0.199 RESID 45 (Q): CB 26.061 26.061 26.108 -0.046 RESID 45 (Q): H 7.679 7.679 7.792 -0.113 RESID 46 (E): N 116.510 116.510 116.060 0.450 RESID 46 (E): HA 5.694 5.694 4.768 0.926 RESID 46 (E): C 173.869 173.869 173.733 0.136 RESID 46 (E): CA 54.395 54.395 53.976 0.419 RESID 46 (E): CB 35.531 35.531 34.044 1.487 RESID 46 (E): H 7.780 7.780 7.821 -0.041 RESID 47 (A): N 124.870 124.870 124.049 0.821 RESID 47 (A): HA 5.107 5.107 4.772 0.335 RESID 47 (A): C 174.758 174.758 175.154 -0.396 RESID 47 (A): CA 49.798 49.798 50.618 -0.820 RESID 47 (A): CB 22.076 22.076 21.465 0.611 RESID 47 (A): H 9.170 9.170 8.309 0.861 RESID 48 (V): N 123.890 123.890 124.555 -0.665 RESID 48 (V): HA 4.572 4.572 4.507 0.065 RESID 48 (V): C 176.217 176.217 174.415 1.802 RESID 48 (V): CA 62.644 62.644 61.538 1.106 RESID 48 (V): CB 32.533 32.533 33.868 -1.335 RESID 48 (V): H 8.930 8.930 9.032 -0.102 RESID 49 (I): N 129.890 129.890 128.884 1.006 RESID 49 (I): HA 4.840 4.840 4.389 0.451 RESID 49 (I): C 174.619 174.619 175.005 -0.386 RESID 49 (I): CA 60.410 60.410 60.254 0.156 RESID 49 (I): CB 40.917 40.917 40.279 0.638 RESID 49 (I): H 9.340 9.340 8.833 0.507 RESID 50 (T): N 125.910 125.910 124.456 1.454 RESID 50 (T): HA 5.486 5.486 4.941 0.545 RESID 50 (T): C 174.286 174.286 174.102 0.184 RESID 50 (T): CA 61.871 61.871 61.393 0.478 RESID 50 (T): CB 68.762 68.762 68.909 -0.147 RESID 50 (T): H 9.225 9.225 9.038 0.187 RESID 51 (Y): N 127.720 127.720 125.660 2.060 RESID 51 (Y): HA 5.665 5.665 5.067 0.598 RESID 51 (Y): C 171.758 171.758 172.911 -1.153 RESID 51 (Y): CA 55.125 55.125 55.475 -0.350 RESID 51 (Y): CB 41.544 41.544 40.688 0.856 RESID 51 (Y): H 9.846 9.846 9.645 0.201 RESID 52 (Q): N 120.470 120.470 118.109 2.361 RESID 52 (Q): HA 5.023 5.023 4.573 0.450 RESID 52 (Q): C 175.286 175.286 173.866 1.420 RESID 52 (Q): CA 51.989 51.989 51.601 0.388 RESID 52 (Q): H 9.072 9.072 8.497 0.575 RESID 53 (P): CA 63.718 63.718 64.413 -0.695 RESID 53 (P): CB 32.403 32.403 32.120 0.284 RESID 54 (Y): N 114.650 114.650 117.441 -2.791 RESID 54 (Y): HA 4.401 4.401 4.475 -0.074 RESID 54 (Y): C 175.689 175.689 175.236 0.453 RESID 54 (Y): CA 58.734 58.734 58.941 -0.207 RESID 54 (Y): CB 37.572 37.572 38.871 -1.299 RESID 54 (Y): H 8.158 8.158 8.211 -0.053 RESID 55 (L): N 117.788 117.788 117.881 -0.093 RESID 55 (L): HA 4.412 4.412 4.414 -0.002 RESID 55 (L): C 175.786 175.786 176.888 -1.102 RESID 55 (L): CA 55.039 55.039 54.845 0.194 RESID 55 (L): CB 45.869 45.869 43.436 2.433 RESID 55 (L): H 7.968 7.968 7.320 0.648 RESID 56 (I): N 121.565 121.565 118.255 3.310 RESID 56 (I): HA 4.421 4.421 4.379 0.042 RESID 56 (I): C 170.396 170.396 174.473 -4.077 RESID 56 (I): CA 61.355 61.355 59.262 2.093 RESID 56 (I): CB 40.787 40.787 41.482 -0.695 RESID 56 (I): H 8.211 8.211 7.711 0.500 RESID 57 (Q): N 119.400 119.400 124.011 -4.611 RESID 57 (Q): HA 4.993 4.993 4.874 0.119 RESID 57 (Q): C 175.911 175.911 174.950 0.961 RESID 57 (Q): CA 52.247 52.247 54.383 -2.136 RESID 57 (Q): CB 29.884 29.884 29.297 0.587 RESID 57 (Q): H 7.953 7.953 8.648 -0.695 RESID 58 (P): CA 66.080 66.080 65.506 0.574 RESID 58 (P): CB 31.800 31.800 31.836 -0.036 RESID 59 (E): N 116.700 116.700 118.806 -2.106 RESID 59 (E): HA 3.577 3.577 3.946 -0.369 RESID 59 (E): C 177.634 177.634 178.691 -1.057 RESID 59 (E): CA 61.355 61.355 59.824 1.531 RESID 59 (E): CB 28.407 28.407 28.794 -0.387 RESID 59 (E): H 9.588 9.588 8.647 0.941 RESID 60 (D): N 116.670 116.670 118.775 -2.105 RESID 60 (D): HA 4.271 4.271 4.468 -0.197 RESID 60 (D): C 178.898 178.898 178.509 0.389 RESID 60 (D): CA 56.887 56.887 56.959 -0.072 RESID 60 (D): CB 40.726 40.726 40.366 0.360 RESID 60 (D): H 6.994 6.994 8.279 -1.285 RESID 61 (L): N 120.023 120.023 118.198 1.825 RESID 61 (L): HA 3.759 3.759 4.207 -0.448 RESID 61 (L): C 177.009 177.009 178.367 -1.358 RESID 61 (L): CA 58.219 58.219 57.649 0.570 RESID 61 (L): CB 41.565 41.565 41.362 0.203 RESID 61 (L): H 7.220 7.220 7.495 -0.275 RESID 62 (R): N 117.758 117.758 119.183 -1.425 RESID 62 (R): HA 4.710 4.710 3.893 0.817 RESID 62 (R): C 177.676 177.676 178.314 -0.638 RESID 62 (R): CA 59.422 59.422 59.564 -0.142 RESID 62 (R): CB 28.971 28.971 29.393 -0.422 RESID 62 (R): H 8.034 8.034 7.962 0.072 RESID 63 (D): N 119.490 119.490 117.946 1.544 RESID 63 (D): HA 4.388 4.388 4.423 -0.035 RESID 63 (D): C 178.190 178.190 178.286 -0.096 RESID 63 (D): CA 57.660 57.660 57.076 0.584 RESID 63 (D): CB 39.093 39.093 40.661 -1.568 RESID 63 (D): H 8.187 8.187 7.838 0.349 RESID 64 (H): N 119.289 119.289 118.689 0.600 RESID 64 (H): HA 4.359 4.359 4.334 0.025 RESID 64 (H): C 178.607 178.607 177.815 0.792 RESID 64 (H): CA 60.324 60.324 59.044 1.280 RESID 64 (H): CB 30.400 30.400 29.827 0.573 RESID 64 (H): H 8.250 8.250 7.445 0.805 RESID 65 (V): N 119.590 119.590 119.975 -0.385 RESID 65 (V): HA 3.722 3.722 3.700 0.022 RESID 65 (V): CA 66.940 66.940 66.549 0.391 RESID 65 (V): CB 31.813 31.813 31.035 0.778 RESID 65 (V): H 7.638 7.638 7.750 -0.112 RESID 66 (N): N 121.680 121.680 117.724 3.956 RESID 66 (N): HA 5.150 5.150 4.639 0.511 RESID 66 (N): C 180.454 180.454 177.279 3.175 RESID 66 (N): CA 55.683 55.683 55.753 -0.070 RESID 66 (N): CB 37.986 37.986 38.022 -0.036 RESID 66 (N): H 8.461 8.461 7.822 0.639 RESID 67 (D): N 120.750 120.750 120.121 0.629 RESID 67 (D): HA 4.440 4.440 4.387 0.053 RESID 67 (D): C 177.537 177.537 177.067 0.470 RESID 67 (D): CA 56.628 56.628 56.068 0.560 RESID 67 (D): CB 40.483 40.483 40.557 -0.074 RESID 67 (D): H 8.385 8.385 7.736 0.649 RESID 68 (M): N 116.510 116.510 116.030 0.480 RESID 68 (M): HA 4.287 4.287 4.238 0.049 RESID 68 (M): C 176.064 176.064 176.756 -0.692 RESID 68 (M): CA 56.672 56.672 54.853 1.819 RESID 68 (M): CB 33.933 33.933 32.711 1.222 RESID 68 (M): H 7.680 7.680 7.545 0.135 RESID 69 (G): N 105.290 105.290 105.039 0.251 RESID 69 (G): C 173.640 173.640 174.685 -1.045 RESID 69 (G): CA 44.756 44.756 45.244 -0.488 RESID 69 (G): H 8.049 8.049 8.024 0.025 RESID 70 (F): N 118.850 118.850 120.425 -1.575 RESID 70 (F): HA 4.736 4.736 4.705 0.031 RESID 70 (F): C 172.772 172.772 175.143 -2.371 RESID 70 (F): CA 56.859 56.859 55.624 1.235 RESID 70 (F): CB 40.570 40.570 40.041 0.529 RESID 70 (F): H 6.689 6.689 7.338 -0.649 RESID 71 (E): N 118.550 118.550 119.607 -1.057 RESID 71 (E): HA 4.710 4.710 4.766 -0.056 RESID 71 (E): C 175.370 175.370 175.125 0.245 RESID 71 (E): CA 55.899 55.899 55.198 0.701 RESID 71 (E): CB 30.709 30.709 30.887 -0.178 RESID 71 (E): H 8.030 8.030 8.802 -0.772 RESID 72 (A): N 129.745 129.745 127.543 2.202 RESID 72 (A): HA 5.916 5.916 5.414 0.502 RESID 72 (A): C 176.245 176.245 175.998 0.247 RESID 72 (A): CA 49.669 49.669 50.607 -0.938 RESID 72 (A): CB 22.495 22.495 21.568 0.927 RESID 72 (A): H 9.580 9.580 8.616 0.964 RESID 73 (A): N 121.581 121.581 125.753 -4.172 RESID 73 (A): HA 4.521 4.521 4.814 -0.293 RESID 73 (A): C 176.162 176.162 176.438 -0.276 RESID 73 (A): CA 50.743 50.743 50.580 0.163 RESID 73 (A): CB 22.629 22.629 21.970 0.659 RESID 73 (A): H 8.633 8.633 8.348 0.285 RESID 74 (I): N 123.360 123.360 123.519 -0.159 RESID 74 (I): HA 3.994 3.994 3.794 0.200 RESID 74 (I): C 176.217 176.217 177.344 -1.127 RESID 74 (I): CA 63.331 63.331 62.661 0.670 RESID 74 (I): CB 38.311 38.311 37.265 1.046 RESID 74 (I): H 8.962 8.962 8.621 0.341 RESID 75 (K): N 130.310 130.310 126.951 3.359 RESID 75 (K): HA 4.553 4.553 3.940 0.613 RESID 75 (K): C 175.217 175.217 176.840 -1.623 RESID 75 (K): CA 56.457 56.457 58.923 -2.466 RESID 75 (K): CB 33.272 33.272 32.569 0.703 RESID 75 (K): H 8.842 8.842 8.865 -0.023 N HA C CA CB H RESID 5 (Q): 3.028 0.017 -0.636 0.179 -0.061 -0.274 RESID 6 (E): 1.795 0.690 -0.771 -1.600 2.987 0.527 RESID 7 (A): 2.117 -0.132 -1.521 -0.463 0.749 0.285 RESID 8 (V): -0.417 0.374 -0.043 -0.088 0.107 -0.070 RESID 9 (V): 8.967 0.442 -3.986 -1.605 2.408 0.931 RESID 10 (K): 4.678 1.237 -0.300 -3.015 2.550 1.000 RESID 11 (L): -2.823 0.685 1.823 -0.970 -1.542 0.603 RESID 12 (R): 5.080 0.318 0.650 0.507 -0.740 0.683 RESID 13 (V): -0.406 0.093 -0.643 -0.870 0.959 -0.003 RESID 14 (E): -1.176 0.322 -0.886 -1.473 0.252 1.075 RESID 15 (G): -0.768 ----- 1.569 -1.255 ----- 0.432 RESID 16 (M): 1.535 0.975 1.866 0.484 ----- 1.389 RESID 17 (T): 8.142 ----- 1.845 -4.917 ----- 0.321 RESID 18 (C): 0.911 0.278 0.283 0.972 0.573 0.650 RESID 20 (S): 5.543 -0.044 0.994 3.938 ----- -0.086 RESID 21 (C): 2.498 -0.266 0.759 1.876 2.461 -0.773 RESID 22 (V): -2.794 -0.346 -0.187 -0.707 0.025 -1.327 RESID 23 (S): -0.923 -0.004 1.714 -0.359 -0.445 0.558 RESID 24 (S): 1.262 0.608 0.059 0.233 -0.780 0.811 RESID 25 (I): -0.425 -0.320 -1.007 1.166 0.586 -0.517 RESID 26 (E): -3.781 -0.480 -0.739 1.447 0.377 0.525 RESID 27 (G): -3.738 ----- 0.285 0.504 ----- 0.327 RESID 28 (K): -2.393 0.005 ----- 0.637 0.795 0.176 RESID 29 (V): -0.189 -0.245 0.373 0.349 -0.387 1.014 RESID 30 (R): -2.067 -0.329 -0.725 0.272 -0.262 0.645 RESID 31 (K): -2.227 -0.106 0.289 0.382 -0.124 -1.117 RESID 32 (L): 0.101 -0.169 -0.346 -0.418 -0.330 0.320 RESID 33 (Q): -0.099 -0.157 -1.758 -0.858 -1.156 0.083 RESID 34 (G): 2.215 ----- -1.365 -0.136 ----- 0.616 RESID 35 (V): -1.391 -0.083 -0.318 -0.185 -1.282 -0.206 RESID 36 (V): 4.261 -0.123 -0.025 0.590 1.075 0.356 RESID 37 (R): 0.036 0.125 0.000 0.362 -0.752 0.139 RESID 38 (V): -2.231 0.169 -2.424 -0.341 -0.862 0.310 RESID 39 (K): -2.682 0.068 0.990 -0.208 0.602 -0.474 RESID 40 (V): 4.749 0.422 -1.578 -0.579 -1.374 1.558 RESID 41 (S): -2.096 0.001 0.566 -0.682 1.681 0.466 RESID 42 (L): 5.010 0.499 2.373 0.638 0.336 0.354 RESID 44 (N): -2.570 0.003 -0.513 -0.525 -0.750 -0.100 RESID 45 (Q): 3.511 -0.318 1.390 -0.199 -0.046 -0.113 RESID 46 (E): 0.450 0.926 0.136 0.419 1.487 -0.041 RESID 47 (A): 0.821 0.335 -0.396 -0.820 0.611 0.861 RESID 48 (V): -0.665 0.065 1.802 1.106 -1.335 -0.102 RESID 49 (I): 1.006 0.451 -0.386 0.156 0.638 0.507 RESID 50 (T): 1.454 0.545 0.184 0.478 -0.147 0.187 RESID 51 (Y): 2.060 0.598 -1.153 -0.350 0.856 0.201 RESID 52 (Q): 2.361 0.450 1.420 0.388 ----- 0.575 RESID 53 (P): ----- ----- ----- -0.695 0.284 ----- RESID 54 (Y): -2.791 -0.074 0.453 -0.207 -1.299 -0.053 RESID 55 (L): -0.093 -0.002 -1.102 0.194 2.433 0.648 RESID 56 (I): 3.310 0.042 -4.077 2.093 -0.695 0.500 RESID 57 (Q): -4.611 0.119 0.961 -2.136 0.587 -0.695 RESID 58 (P): ----- ----- ----- 0.574 -0.036 ----- RESID 59 (E): -2.106 -0.369 -1.057 1.531 -0.387 0.941 RESID 60 (D): -2.105 -0.197 0.389 -0.072 0.360 -1.285 RESID 61 (L): 1.825 -0.448 -1.358 0.570 0.203 -0.275 RESID 62 (R): -1.425 0.817 -0.638 -0.142 -0.422 0.072 RESID 63 (D): 1.544 -0.035 -0.096 0.584 -1.568 0.349 RESID 64 (H): 0.600 0.025 0.792 1.280 0.573 0.805 RESID 65 (V): -0.385 0.022 ----- 0.391 0.778 -0.112 RESID 66 (N): 3.956 0.511 3.175 -0.070 -0.036 0.639 RESID 67 (D): 0.629 0.053 0.470 0.560 -0.074 0.649 RESID 68 (M): 0.480 0.049 -0.692 1.819 1.222 0.135 RESID 69 (G): 0.251 ----- -1.045 -0.488 ----- 0.025 RESID 70 (F): -1.575 0.031 -2.371 1.235 0.529 -0.649 RESID 71 (E): -1.057 -0.056 0.245 0.701 -0.178 -0.772 RESID 72 (A): 2.202 0.502 0.247 -0.938 0.927 0.964 RESID 73 (A): -4.172 -0.293 -0.276 0.163 0.659 0.285 RESID 74 (I): -0.159 0.200 -1.127 0.670 1.046 0.341 RESID 75 (K): 3.359 0.613 -1.623 -2.466 0.703 -0.023 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 68 Average Difference: -0.597 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 71 Average Difference: -0.164 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 66 Average Difference: 0.135 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 70 Average Difference: 0.002 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 62 Average Difference: -0.275 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 68 Average Difference: -0.227 +/- 0.586 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 119.755 1.490 RESID 4 (M): HA 4.302 4.302 4.920 -0.618 RESID 4 (M): C 175.828 175.828 175.952 -0.124 RESID 4 (M): CA 56.414 56.414 54.866 1.548 RESID 4 (M): CB 32.361 32.361 32.548 -0.187 RESID 4 (M): H 8.363 8.363 8.503 -0.140 RESID 5 (Q): N 121.670 121.670 118.160 3.510 RESID 5 (Q): HA 4.250 4.250 4.437 -0.187 RESID 5 (Q): C 175.245 175.245 175.685 -0.440 RESID 5 (Q): CA 56.500 56.500 55.313 1.187 RESID 5 (Q): CB 29.319 29.319 28.413 0.905 RESID 5 (Q): H 8.266 8.266 8.052 0.214 RESID 6 (E): N 120.500 120.500 118.861 1.639 RESID 6 (E): HA 4.777 4.777 4.048 0.729 RESID 6 (E): C 174.619 174.619 174.970 -0.351 RESID 6 (E): CA 55.039 55.039 56.071 -1.032 RESID 6 (E): CB 32.664 32.664 29.783 2.881 RESID 6 (E): H 8.238 8.238 7.858 0.380 RESID 7 (A): N 125.790 125.790 126.501 -0.711 RESID 7 (A): HA 4.562 4.562 4.697 -0.135 RESID 7 (A): C 173.633 173.633 175.324 -1.691 RESID 7 (A): CA 50.270 50.270 50.701 -0.431 RESID 7 (A): CB 22.412 22.412 21.747 0.665 RESID 7 (A): H 8.838 8.838 8.333 0.505 RESID 8 (V): N 117.770 117.770 121.543 -3.773 RESID 8 (V): HA 5.366 5.366 5.051 0.315 RESID 8 (V): C 176.717 176.717 175.424 1.293 RESID 8 (V): CA 60.582 60.582 60.793 -0.211 RESID 8 (V): CB 34.923 34.923 34.321 0.602 RESID 8 (V): H 8.340 8.340 8.444 -0.104 RESID 9 (V): N 128.140 128.140 126.940 1.200 RESID 9 (V): HA 4.825 4.825 4.460 0.365 RESID 9 (V): C 170.910 170.910 174.205 -3.295 RESID 9 (V): CA 59.121 59.121 61.084 -1.963 RESID 9 (V): CB 34.879 34.879 34.549 0.330 RESID 9 (V): H 9.560 9.560 9.249 0.311 RESID 10 (K): N 126.441 126.441 126.931 -0.490 RESID 10 (K): HA 5.396 5.396 5.176 0.220 RESID 10 (K): C 175.078 175.078 175.488 -0.410 RESID 10 (K): CA 54.395 54.395 55.178 -0.784 RESID 10 (K): CB 34.184 34.184 33.667 0.517 RESID 10 (K): H 8.821 8.821 8.495 0.326 RESID 11 (L): N 119.930 119.930 123.723 -3.793 RESID 11 (L): HA 5.371 5.371 4.852 0.519 RESID 11 (L): C 177.801 177.801 175.633 2.168 RESID 11 (L): CA 51.903 51.903 53.597 -1.694 RESID 11 (L): CB 43.914 43.914 46.159 -2.245 RESID 11 (L): H 9.277 9.277 9.183 0.094 RESID 12 (R): N 125.200 125.200 121.434 3.766 RESID 12 (R): HA 4.904 4.904 4.447 0.457 RESID 12 (R): C 175.773 175.773 175.636 0.137 RESID 12 (R): CA 55.641 55.641 55.790 -0.149 RESID 12 (R): CB 31.013 31.013 31.355 -0.342 RESID 12 (R): H 9.300 9.300 8.752 0.548 RESID 13 (V): N 126.780 126.780 125.964 0.816 RESID 13 (V): HA 4.511 4.511 4.377 0.134 RESID 13 (V): C 174.564 174.564 175.904 -1.340 RESID 13 (V): CA 61.785 61.785 62.931 -1.146 RESID 13 (V): CB 33.706 33.706 32.715 0.991 RESID 13 (V): H 8.110 8.110 8.378 -0.268 RESID 14 (E): N 126.510 126.510 126.647 -0.137 RESID 14 (E): HA 4.665 4.665 4.327 0.338 RESID 14 (E): C 176.426 176.426 177.714 -1.288 RESID 14 (E): CA 55.383 55.383 57.005 -1.622 RESID 14 (E): CB 31.621 31.621 30.177 1.444 RESID 14 (E): H 9.100 9.100 8.504 0.596 RESID 15 (G): N 108.020 108.020 108.327 -0.307 RESID 15 (G): C 175.884 175.884 175.415 0.469 RESID 15 (G): CA 44.900 44.900 45.623 -0.723 RESID 15 (G): H 8.680 8.680 8.636 0.044 RESID 16 (M): N 120.590 120.590 118.544 2.046 RESID 16 (M): HA 4.880 4.880 3.922 0.958 RESID 16 (M): C 177.342 177.342 175.026 2.316 RESID 16 (M): CA 56.672 56.672 55.655 1.017 RESID 16 (M): H 9.033 9.033 8.244 0.789 RESID 17 (T): N 123.321 123.321 112.007 11.314 RESID 17 (T): C 176.231 176.231 175.339 0.892 RESID 17 (T): CA 57.114 57.114 63.032 -5.918 RESID 17 (T): H 8.591 8.591 7.935 0.656 RESID 18 (C): N 120.560 120.560 118.243 2.317 RESID 18 (C): HA 5.060 5.060 4.158 0.902 RESID 18 (C): C 174.467 174.467 175.766 -1.299 RESID 18 (C): CA 57.500 57.500 60.451 -2.951 RESID 18 (C): CB 30.996 30.996 26.914 4.082 RESID 18 (C): H 8.809 8.809 8.474 0.335 RESID 20 (S): N 123.434 123.434 121.873 1.561 RESID 20 (S): HA 4.461 4.461 4.449 0.012 RESID 20 (S): C 177.009 177.009 174.975 2.034 RESID 20 (S): CA 62.214 62.214 57.668 4.546 RESID 20 (S): H 8.297 8.297 8.988 -0.691 RESID 21 (C): N 125.740 125.740 119.995 5.745 RESID 21 (C): HA 4.060 4.060 4.180 -0.120 RESID 21 (C): C 177.495 177.495 176.021 1.474 RESID 21 (C): CA 63.546 63.546 61.401 2.145 RESID 21 (C): CB 28.800 28.800 27.484 1.316 RESID 21 (C): H 7.861 7.861 8.513 -0.652 RESID 22 (V): N 118.130 118.130 121.179 -3.049 RESID 22 (V): HA 3.210 3.210 3.448 -0.238 RESID 22 (V): C 177.843 177.843 177.985 -0.142 RESID 22 (V): CA 66.425 66.425 66.682 -0.257 RESID 22 (V): CB 31.534 31.534 31.324 0.210 RESID 22 (V): H 6.860 6.860 8.063 -1.203 RESID 23 (S): N 112.820 112.820 113.793 -0.973 RESID 23 (S): HA 4.220 4.220 4.149 0.071 RESID 23 (S): C 178.162 178.162 176.320 1.842 RESID 23 (S): CA 61.398 61.398 61.809 -0.411 RESID 23 (S): CB 62.550 62.550 62.904 -0.354 RESID 23 (S): H 8.341 8.341 8.159 0.182 RESID 24 (S): N 119.341 119.341 118.056 1.285 RESID 24 (S): HA 4.859 4.859 4.253 0.606 RESID 24 (S): C 176.856 176.856 176.642 0.214 RESID 24 (S): CA 61.570 61.570 61.149 0.421 RESID 24 (S): CB 62.506 62.506 63.021 -0.515 RESID 24 (S): H 8.286 8.286 7.358 0.928 RESID 25 (I): N 122.340 122.340 121.566 0.774 RESID 25 (I): HA 3.592 3.592 3.632 -0.040 RESID 25 (I): C 177.912 177.912 177.429 0.483 RESID 25 (I): CA 66.038 66.038 65.349 0.689 RESID 25 (I): CB 38.485 38.485 37.755 0.730 RESID 25 (I): H 8.057 8.057 8.246 -0.189 RESID 26 (E): N 117.081 117.081 119.788 -2.707 RESID 26 (E): HA 3.555 3.555 4.054 -0.499 RESID 26 (E): C 178.523 178.523 179.156 -0.633 RESID 26 (E): CA 60.625 60.625 59.680 0.945 RESID 26 (E): CB 29.821 29.821 29.398 0.423 RESID 26 (E): H 8.504 8.504 7.654 0.850 RESID 27 (G): N 102.731 102.731 106.769 -4.038 RESID 27 (G): C 175.925 175.925 176.300 -0.375 RESID 27 (G): CA 46.833 46.833 46.649 0.184 RESID 27 (G): H 8.231 8.231 7.851 0.380 RESID 28 (K): N 119.316 119.316 120.614 -1.298 RESID 28 (K): HA 4.110 4.110 4.131 -0.021 RESID 28 (K): CA 59.029 59.029 58.869 0.160 RESID 28 (K): CB 32.916 32.916 31.989 0.927 RESID 28 (K): H 7.640 7.640 7.386 0.254 RESID 29 (V): N 118.845 118.845 118.630 0.215 RESID 29 (V): HA 3.450 3.450 3.797 -0.347 RESID 29 (V): C 177.259 177.259 178.709 -1.450 RESID 29 (V): CA 65.737 65.737 65.619 0.118 RESID 29 (V): CB 31.317 31.317 31.125 0.192 RESID 29 (V): H 8.577 8.577 7.659 0.918 RESID 30 (R): N 115.480 115.480 118.270 -2.790 RESID 30 (R): HA 3.820 3.820 4.049 -0.229 RESID 30 (R): C 176.717 176.717 177.476 -0.759 RESID 30 (R): CA 58.648 58.648 58.450 0.198 RESID 30 (R): CB 30.101 30.101 29.892 0.209 RESID 30 (R): H 8.083 8.083 7.619 0.464 RESID 31 (K): N 114.395 114.395 115.705 -1.310 RESID 31 (K): HA 4.191 4.191 4.296 -0.105 RESID 31 (K): C 176.870 176.870 176.695 0.175 RESID 31 (K): CA 56.242 56.242 55.352 0.890 RESID 31 (K): CB 32.924 32.924 32.892 0.032 RESID 31 (K): H 6.757 6.757 7.853 -1.096 RESID 32 (L): N 121.290 121.290 121.994 -0.704 RESID 32 (L): HA 4.095 4.095 4.166 -0.071 RESID 32 (L): C 177.398 177.398 177.395 0.003 RESID 32 (L): CA 54.653 54.653 54.903 -0.250 RESID 32 (L): CB 41.308 41.308 42.199 -0.891 RESID 32 (L): H 7.386 7.386 7.613 -0.227 RESID 33 (Q): N 124.330 124.330 122.511 1.819 RESID 33 (Q): HA 4.090 4.090 4.244 -0.154 RESID 33 (Q): C 175.661 175.661 176.617 -0.956 RESID 33 (Q): CA 56.895 56.895 57.199 -0.304 RESID 33 (Q): CB 28.077 28.077 28.792 -0.715 RESID 33 (Q): H 8.650 8.650 8.502 0.148 RESID 34 (G): N 109.990 109.990 108.466 1.524 RESID 34 (G): C 173.911 173.911 174.995 -1.084 RESID 34 (G): CA 45.544 45.544 44.993 0.551 RESID 34 (G): H 8.759 8.759 7.825 0.933 RESID 35 (V): N 119.540 119.540 121.567 -2.027 RESID 35 (V): HA 3.850 3.850 3.983 -0.133 RESID 35 (V): C 175.759 175.759 176.280 -0.521 RESID 35 (V): CA 63.803 63.803 64.068 -0.265 RESID 35 (V): CB 31.426 31.426 32.856 -1.430 RESID 35 (V): H 7.600 7.600 7.882 -0.282 RESID 36 (V): N 130.030 130.030 126.525 3.505 RESID 36 (V): HA 3.912 3.912 4.211 -0.299 RESID 36 (V): C 176.023 176.023 175.864 0.159 RESID 36 (V): CA 64.200 64.200 63.285 0.915 RESID 36 (V): CB 33.680 33.680 32.675 1.005 RESID 36 (V): H 9.141 9.141 9.078 0.063 RESID 37 (R): N 116.750 116.750 114.901 1.849 RESID 37 (R): HA 4.641 4.641 4.591 0.050 RESID 37 (R): C 173.230 173.230 173.395 -0.165 RESID 37 (R): CA 55.581 55.581 55.339 0.242 RESID 37 (R): CB 33.937 33.937 34.496 -0.559 RESID 37 (R): H 7.859 7.859 7.605 0.254 RESID 38 (V): N 119.900 119.900 121.157 -1.257 RESID 38 (V): HA 4.979 4.979 4.688 0.291 RESID 38 (V): C 171.841 171.841 174.905 -3.064 RESID 38 (V): CA 59.637 59.637 60.402 -0.765 RESID 38 (V): CB 33.359 33.359 33.539 -0.180 RESID 38 (V): H 8.785 8.785 8.412 0.373 RESID 39 (K): N 126.750 126.750 128.979 -2.229 RESID 39 (K): HA 4.810 4.810 4.479 0.331 RESID 39 (K): C 175.634 175.634 175.710 -0.076 RESID 39 (K): CA 54.438 54.438 54.968 -0.530 RESID 39 (K): CB 35.357 35.357 33.007 2.350 RESID 39 (K): H 8.360 8.360 8.184 0.176 RESID 40 (V): N 131.410 131.410 121.537 9.873 RESID 40 (V): HA 4.787 4.787 3.811 0.976 RESID 40 (V): C 173.522 173.522 175.013 -1.491 RESID 40 (V): CA 60.968 60.968 63.993 -3.025 RESID 40 (V): CB 32.403 32.403 32.103 0.300 RESID 40 (V): H 10.183 10.183 8.030 2.153 RESID 41 (S): N 120.470 120.470 122.471 -2.001 RESID 41 (S): HA 4.852 4.852 4.676 0.176 RESID 41 (S): C 175.217 175.217 174.363 0.854 RESID 41 (S): CA 55.039 55.039 56.156 -1.117 RESID 41 (S): CB 64.710 64.710 63.963 0.747 RESID 41 (S): H 8.868 8.868 8.090 0.778 RESID 42 (L): N 130.390 130.390 130.435 -0.045 RESID 42 (L): HA 4.810 4.810 4.302 0.508 RESID 42 (L): C 179.982 179.982 178.482 1.500 RESID 42 (L): CA 57.875 57.875 56.992 0.883 RESID 42 (L): CB 42.030 42.030 42.188 -0.158 RESID 42 (L): H 8.998 8.998 9.036 -0.038 RESID 44 (N): N 116.079 116.079 118.553 -2.474 RESID 44 (N): HA 4.844 4.844 4.924 -0.080 RESID 44 (N): C 173.786 173.786 173.913 -0.127 RESID 44 (N): CA 52.290 52.290 52.298 -0.008 RESID 44 (N): CB 38.180 38.180 38.812 -0.632 RESID 44 (N): H 7.812 7.812 7.514 0.298 RESID 45 (Q): N 117.658 117.658 113.122 4.536 RESID 45 (Q): HA 3.601 3.601 3.879 -0.278 RESID 45 (Q): C 175.314 175.314 174.138 1.176 RESID 45 (Q): CA 56.930 56.930 57.032 -0.102 RESID 45 (Q): CB 26.061 26.061 26.363 -0.302 RESID 45 (Q): H 7.679 7.679 7.415 0.264 RESID 46 (E): N 116.510 116.510 116.101 0.409 RESID 46 (E): HA 5.694 5.694 4.751 0.943 RESID 46 (E): C 173.869 173.869 173.922 -0.053 RESID 46 (E): CA 54.395 54.395 53.877 0.518 RESID 46 (E): CB 35.531 35.531 34.057 1.474 RESID 46 (E): H 7.780 7.780 7.835 -0.055 RESID 47 (A): N 124.870 124.870 123.501 1.369 RESID 47 (A): HA 5.107 5.107 4.720 0.387 RESID 47 (A): C 174.758 174.758 174.879 -0.121 RESID 47 (A): CA 49.798 49.798 50.711 -0.913 RESID 47 (A): CB 22.076 22.076 21.205 0.871 RESID 47 (A): H 9.170 9.170 8.842 0.328 RESID 48 (V): N 123.890 123.890 124.567 -0.677 RESID 48 (V): HA 4.572 4.572 4.604 -0.032 RESID 48 (V): C 176.217 176.217 174.906 1.311 RESID 48 (V): CA 62.644 62.644 61.498 1.146 RESID 48 (V): CB 32.533 32.533 33.540 -1.007 RESID 48 (V): H 8.930 8.930 8.753 0.177 RESID 49 (I): N 129.890 129.890 129.690 0.200 RESID 49 (I): HA 4.840 4.840 4.431 0.409 RESID 49 (I): C 174.619 174.619 174.895 -0.276 RESID 49 (I): CA 60.410 60.410 60.387 0.023 RESID 49 (I): CB 40.917 40.917 39.635 1.282 RESID 49 (I): H 9.340 9.340 9.368 -0.028 RESID 50 (T): N 125.910 125.910 124.659 1.251 RESID 50 (T): HA 5.486 5.486 4.815 0.671 RESID 50 (T): C 174.286 174.286 173.879 0.407 RESID 50 (T): CA 61.871 61.871 61.438 0.433 RESID 50 (T): CB 68.762 68.762 69.068 -0.306 RESID 50 (T): H 9.225 9.225 8.481 0.744 RESID 51 (Y): N 127.720 127.720 125.835 1.885 RESID 51 (Y): HA 5.665 5.665 5.048 0.617 RESID 51 (Y): C 171.758 171.758 172.683 -0.925 RESID 51 (Y): CA 55.125 55.125 55.324 -0.199 RESID 51 (Y): CB 41.544 41.544 40.961 0.584 RESID 51 (Y): H 9.846 9.846 9.322 0.524 RESID 52 (Q): N 120.470 120.470 117.849 2.621 RESID 52 (Q): HA 5.023 5.023 4.566 0.457 RESID 52 (Q): C 175.286 175.286 174.131 1.155 RESID 52 (Q): CA 51.989 51.989 51.642 0.346 RESID 52 (Q): H 9.072 9.072 8.519 0.553 RESID 53 (P): CA 63.718 63.718 64.467 -0.749 RESID 53 (P): CB 32.403 32.403 32.143 0.260 RESID 54 (Y): N 114.650 114.650 117.694 -3.044 RESID 54 (Y): HA 4.401 4.401 4.490 -0.089 RESID 54 (Y): C 175.689 175.689 175.264 0.425 RESID 54 (Y): CA 58.734 58.734 58.972 -0.238 RESID 54 (Y): CB 37.572 37.572 38.938 -1.366 RESID 54 (Y): H 8.158 8.158 8.220 -0.062 RESID 55 (L): N 117.788 117.788 117.749 0.039 RESID 55 (L): HA 4.412 4.412 4.448 -0.036 RESID 55 (L): C 175.786 175.786 176.863 -1.077 RESID 55 (L): CA 55.039 55.039 54.931 0.109 RESID 55 (L): CB 45.869 45.869 43.428 2.441 RESID 55 (L): H 7.968 7.968 7.344 0.624 RESID 56 (I): N 121.565 121.565 117.613 3.952 RESID 56 (I): HA 4.421 4.421 4.379 0.042 RESID 56 (I): C 170.396 170.396 174.157 -3.761 RESID 56 (I): CA 61.355 61.355 58.981 2.374 RESID 56 (I): CB 40.787 40.787 41.715 -0.928 RESID 56 (I): H 8.211 8.211 7.804 0.407 RESID 57 (Q): N 119.400 119.400 124.360 -4.960 RESID 57 (Q): HA 4.993 4.993 4.888 0.105 RESID 57 (Q): C 175.911 175.911 174.864 1.047 RESID 57 (Q): CA 52.247 52.247 54.282 -2.035 RESID 57 (Q): CB 29.884 29.884 29.391 0.493 RESID 57 (Q): H 7.953 7.953 8.719 -0.766 RESID 58 (P): CA 66.080 66.080 65.664 0.416 RESID 58 (P): CB 31.800 31.800 31.819 -0.019 RESID 59 (E): N 116.700 116.700 117.858 -1.158 RESID 59 (E): HA 3.577 3.577 3.960 -0.383 RESID 59 (E): C 177.634 177.634 178.219 -0.585 RESID 59 (E): CA 61.355 61.355 59.831 1.524 RESID 59 (E): CB 28.407 28.407 29.113 -0.706 RESID 59 (E): H 9.588 9.588 8.602 0.986 RESID 60 (D): N 116.670 116.670 117.716 -1.046 RESID 60 (D): HA 4.271 4.271 4.422 -0.151 RESID 60 (D): C 178.898 178.898 178.587 0.311 RESID 60 (D): CA 56.887 56.887 56.901 -0.014 RESID 60 (D): CB 40.726 40.726 40.651 0.075 RESID 60 (D): H 6.994 6.994 8.364 -1.370 RESID 61 (L): N 120.023 120.023 117.398 2.625 RESID 61 (L): HA 3.759 3.759 4.196 -0.437 RESID 61 (L): C 177.009 177.009 177.931 -0.922 RESID 61 (L): CA 58.219 58.219 57.615 0.604 RESID 61 (L): CB 41.565 41.565 41.402 0.163 RESID 61 (L): H 7.220 7.220 7.505 -0.285 RESID 62 (R): N 117.758 117.758 119.334 -1.576 RESID 62 (R): HA 4.710 4.710 3.912 0.798 RESID 62 (R): C 177.676 177.676 178.020 -0.344 RESID 62 (R): CA 59.422 59.422 58.806 0.616 RESID 62 (R): CB 28.971 28.971 29.288 -0.317 RESID 62 (R): H 8.034 8.034 7.464 0.570 RESID 63 (D): N 119.490 119.490 118.385 1.105 RESID 63 (D): HA 4.388 4.388 4.430 -0.042 RESID 63 (D): C 178.190 178.190 178.419 -0.229 RESID 63 (D): CA 57.660 57.660 57.465 0.195 RESID 63 (D): CB 39.093 39.093 40.503 -1.410 RESID 63 (D): H 8.187 8.187 7.760 0.427 RESID 64 (H): N 119.289 119.289 119.705 -0.416 RESID 64 (H): HA 4.359 4.359 4.299 0.060 RESID 64 (H): C 178.607 178.607 177.704 0.903 RESID 64 (H): CA 60.324 60.324 58.832 1.492 RESID 64 (H): CB 30.400 30.400 29.517 0.883 RESID 64 (H): H 8.250 8.250 7.529 0.721 RESID 65 (V): N 119.590 119.590 119.061 0.529 RESID 65 (V): HA 3.722 3.722 3.406 0.316 RESID 65 (V): CA 66.940 66.940 66.331 0.610 RESID 65 (V): CB 31.813 31.813 31.411 0.402 RESID 65 (V): H 7.638 7.638 7.740 -0.102 RESID 66 (N): N 121.680 121.680 117.342 4.338 RESID 66 (N): HA 5.150 5.150 4.630 0.520 RESID 66 (N): C 180.454 180.454 177.133 3.321 RESID 66 (N): CA 55.683 55.683 55.607 0.076 RESID 66 (N): CB 37.986 37.986 38.380 -0.394 RESID 66 (N): H 8.461 8.461 8.008 0.453 RESID 67 (D): N 120.750 120.750 120.658 0.092 RESID 67 (D): HA 4.440 4.440 4.510 -0.070 RESID 67 (D): C 177.537 177.537 177.486 0.051 RESID 67 (D): CA 56.628 56.628 56.341 0.287 RESID 67 (D): CB 40.483 40.483 40.974 -0.491 RESID 67 (D): H 8.385 8.385 7.877 0.508 RESID 68 (M): N 116.510 116.510 115.995 0.515 RESID 68 (M): HA 4.287 4.287 4.292 -0.005 RESID 68 (M): C 176.064 176.064 177.001 -0.937 RESID 68 (M): CA 56.672 56.672 56.810 -0.138 RESID 68 (M): CB 33.933 33.933 33.275 0.658 RESID 68 (M): H 7.680 7.680 7.545 0.135 RESID 69 (G): N 105.290 105.290 105.004 0.286 RESID 69 (G): C 173.640 173.640 174.451 -0.811 RESID 69 (G): CA 44.756 44.756 45.163 -0.407 RESID 69 (G): H 8.049 8.049 7.869 0.180 RESID 70 (F): N 118.850 118.850 120.167 -1.317 RESID 70 (F): HA 4.736 4.736 4.831 -0.095 RESID 70 (F): C 172.772 172.772 174.434 -1.662 RESID 70 (F): CA 56.859 56.859 55.942 0.917 RESID 70 (F): CB 40.570 40.570 41.616 -1.046 RESID 70 (F): H 6.689 6.689 7.767 -1.078 RESID 71 (E): N 118.550 118.550 120.365 -1.815 RESID 71 (E): HA 4.710 4.710 4.706 0.004 RESID 71 (E): C 175.370 175.370 175.162 0.208 RESID 71 (E): CA 55.899 55.899 55.341 0.558 RESID 71 (E): CB 30.709 30.709 30.525 0.184 RESID 71 (E): H 8.030 8.030 8.835 -0.805 RESID 72 (A): N 129.745 129.745 127.289 2.456 RESID 72 (A): HA 5.916 5.916 5.330 0.586 RESID 72 (A): C 176.245 176.245 175.931 0.314 RESID 72 (A): CA 49.669 49.669 50.553 -0.884 RESID 72 (A): CB 22.495 22.495 21.601 0.894 RESID 72 (A): H 9.580 9.580 8.570 1.010 RESID 73 (A): N 121.581 121.581 125.501 -3.920 RESID 73 (A): HA 4.521 4.521 4.827 -0.306 RESID 73 (A): C 176.162 176.162 176.214 -0.052 RESID 73 (A): CA 50.743 50.743 50.411 0.332 RESID 73 (A): CB 22.629 22.629 22.094 0.535 RESID 73 (A): H 8.633 8.633 8.423 0.210 RESID 74 (I): N 123.360 123.360 124.362 -1.002 RESID 74 (I): HA 3.994 3.994 3.872 0.122 RESID 74 (I): C 176.217 176.217 177.152 -0.935 RESID 74 (I): CA 63.331 63.331 62.419 0.912 RESID 74 (I): CB 38.311 38.311 37.653 0.658 RESID 74 (I): H 8.962 8.962 8.734 0.228 RESID 75 (K): N 130.310 130.310 128.368 1.942 RESID 75 (K): HA 4.553 4.553 4.002 0.551 RESID 75 (K): C 175.217 175.217 176.370 -1.153 RESID 75 (K): CA 56.457 56.457 58.554 -2.097 RESID 75 (K): CB 33.272 33.272 32.785 0.487 RESID 75 (K): H 8.842 8.842 8.369 0.473 N HA C CA CB H RESID 5 (Q): 3.510 -0.187 -0.440 1.187 0.905 0.214 RESID 6 (E): 1.639 0.729 -0.351 -1.032 2.881 0.380 RESID 7 (A): -0.711 -0.135 -1.691 -0.431 0.665 0.505 RESID 8 (V): -3.773 0.315 1.293 -0.211 0.602 -0.104 RESID 9 (V): 1.200 0.365 -3.295 -1.963 0.330 0.311 RESID 10 (K): -0.490 0.220 -0.410 -0.784 0.517 0.326 RESID 11 (L): -3.793 0.519 2.168 -1.694 -2.245 0.094 RESID 12 (R): 3.766 0.457 0.137 -0.149 -0.342 0.548 RESID 13 (V): 0.816 0.134 -1.340 -1.146 0.991 -0.268 RESID 14 (E): -0.137 0.338 -1.288 -1.622 1.444 0.596 RESID 15 (G): -0.307 ----- 0.469 -0.723 ----- 0.044 RESID 16 (M): 2.046 0.958 2.316 1.017 ----- 0.789 RESID 17 (T): 11.314 ----- 0.892 -5.918 ----- 0.656 RESID 18 (C): 2.317 0.902 -1.299 -2.951 4.082 0.335 RESID 20 (S): 1.561 0.012 2.034 4.546 ----- -0.691 RESID 21 (C): 5.745 -0.120 1.474 2.145 1.316 -0.652 RESID 22 (V): -3.049 -0.238 -0.142 -0.257 0.210 -1.203 RESID 23 (S): -0.973 0.071 1.842 -0.411 -0.354 0.182 RESID 24 (S): 1.285 0.606 0.214 0.421 -0.515 0.928 RESID 25 (I): 0.774 -0.040 0.483 0.689 0.730 -0.189 RESID 26 (E): -2.707 -0.499 -0.633 0.945 0.423 0.850 RESID 27 (G): -4.038 ----- -0.375 0.184 ----- 0.380 RESID 28 (K): -1.298 -0.021 ----- 0.160 0.927 0.254 RESID 29 (V): 0.215 -0.347 -1.450 0.118 0.192 0.918 RESID 30 (R): -2.790 -0.229 -0.759 0.198 0.209 0.464 RESID 31 (K): -1.310 -0.105 0.175 0.890 0.032 -1.096 RESID 32 (L): -0.704 -0.071 0.003 -0.250 -0.891 -0.227 RESID 33 (Q): 1.819 -0.154 -0.956 -0.304 -0.715 0.148 RESID 34 (G): 1.524 ----- -1.084 0.551 ----- 0.933 RESID 35 (V): -2.027 -0.133 -0.521 -0.265 -1.430 -0.282 RESID 36 (V): 3.505 -0.299 0.159 0.915 1.005 0.063 RESID 37 (R): 1.849 0.050 -0.165 0.242 -0.559 0.254 RESID 38 (V): -1.257 0.291 -3.064 -0.765 -0.180 0.373 RESID 39 (K): -2.229 0.331 -0.076 -0.530 2.350 0.176 RESID 40 (V): 9.873 0.976 -1.491 -3.025 0.300 2.153 RESID 41 (S): -2.001 0.176 0.854 -1.117 0.747 0.778 RESID 42 (L): -0.045 0.508 1.500 0.883 -0.158 -0.038 RESID 44 (N): -2.474 -0.080 -0.127 -0.008 -0.632 0.298 RESID 45 (Q): 4.536 -0.278 1.176 -0.102 -0.302 0.264 RESID 46 (E): 0.409 0.943 -0.053 0.518 1.474 -0.055 RESID 47 (A): 1.369 0.387 -0.121 -0.913 0.871 0.328 RESID 48 (V): -0.677 -0.032 1.311 1.146 -1.007 0.177 RESID 49 (I): 0.200 0.409 -0.276 0.023 1.282 -0.028 RESID 50 (T): 1.251 0.671 0.407 0.433 -0.306 0.744 RESID 51 (Y): 1.885 0.617 -0.925 -0.199 0.584 0.524 RESID 52 (Q): 2.621 0.457 1.155 0.346 ----- 0.553 RESID 53 (P): ----- ----- ----- -0.749 0.260 ----- RESID 54 (Y): -3.044 -0.089 0.425 -0.238 -1.366 -0.062 RESID 55 (L): 0.039 -0.036 -1.077 0.109 2.441 0.624 RESID 56 (I): 3.952 0.042 -3.761 2.374 -0.928 0.407 RESID 57 (Q): -4.960 0.105 1.047 -2.035 0.493 -0.766 RESID 58 (P): ----- ----- ----- 0.416 -0.019 ----- RESID 59 (E): -1.158 -0.383 -0.585 1.524 -0.706 0.986 RESID 60 (D): -1.046 -0.151 0.311 -0.014 0.075 -1.370 RESID 61 (L): 2.625 -0.437 -0.922 0.604 0.163 -0.285 RESID 62 (R): -1.576 0.798 -0.344 0.616 -0.317 0.570 RESID 63 (D): 1.105 -0.042 -0.229 0.195 -1.410 0.427 RESID 64 (H): -0.416 0.060 0.903 1.492 0.883 0.721 RESID 65 (V): 0.529 0.316 ----- 0.610 0.402 -0.102 RESID 66 (N): 4.338 0.520 3.321 0.076 -0.394 0.453 RESID 67 (D): 0.092 -0.070 0.051 0.287 -0.491 0.508 RESID 68 (M): 0.515 -0.005 -0.937 -0.138 0.658 0.135 RESID 69 (G): 0.286 ----- -0.811 -0.407 ----- 0.180 RESID 70 (F): -1.317 -0.095 -1.662 0.917 -1.046 -1.078 RESID 71 (E): -1.815 0.004 0.208 0.558 0.184 -0.805 RESID 72 (A): 2.456 0.586 0.314 -0.884 0.894 1.010 RESID 73 (A): -3.920 -0.306 -0.052 0.332 0.535 0.210 RESID 74 (I): -1.002 0.122 -0.935 0.912 0.658 0.228 RESID 75 (K): 1.942 0.551 -1.153 -2.097 0.487 0.473 DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 68 Average Difference: -0.432 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 71 Average Difference: -0.150 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 66 Average Difference: 0.125 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 70 Average Difference: 0.046 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 62 Average Difference: -0.269 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 68 Average Difference: -0.206 +/- 0.584 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 112.108 9.137 RESID 4 (M): HA 4.302 4.302 4.059 0.243 RESID 4 (M): C 175.828 175.828 176.002 -0.174 RESID 4 (M): CA 56.414 56.414 56.047 0.367 RESID 4 (M): CB 32.361 32.361 29.337 3.024 RESID 4 (M): H 8.363 8.363 8.281 0.082 RESID 5 (Q): N 121.670 121.670 115.988 5.682 RESID 5 (Q): HA 4.250 4.250 4.195 0.055 RESID 5 (Q): C 175.245 175.245 175.818 -0.573 RESID 5 (Q): CA 56.500 56.500 57.050 -0.550 RESID 5 (Q): CB 29.319 29.319 29.627 -0.308 RESID 5 (Q): H 8.266 8.266 7.762 0.504 RESID 6 (E): N 120.500 120.500 118.422 2.078 RESID 6 (E): HA 4.777 4.777 4.071 0.706 RESID 6 (E): C 174.619 174.619 175.020 -0.401 RESID 6 (E): CA 55.039 55.039 55.968 -0.929 RESID 6 (E): CB 32.664 32.664 29.970 2.694 RESID 6 (E): H 8.238 8.238 7.796 0.442 RESID 7 (A): N 125.790 125.790 126.701 -0.911 RESID 7 (A): HA 4.562 4.562 4.728 -0.166 RESID 7 (A): C 173.633 173.633 175.406 -1.773 RESID 7 (A): CA 50.270 50.270 50.765 -0.495 RESID 7 (A): CB 22.412 22.412 21.745 0.667 RESID 7 (A): H 8.838 8.838 8.067 0.771 RESID 8 (V): N 117.770 117.770 120.922 -3.152 RESID 8 (V): HA 5.366 5.366 4.917 0.449 RESID 8 (V): C 176.717 176.717 175.362 1.355 RESID 8 (V): CA 60.582 60.582 61.107 -0.525 RESID 8 (V): CB 34.923 34.923 34.670 0.252 RESID 8 (V): H 8.340 8.340 8.406 -0.066 RESID 9 (V): N 128.140 128.140 126.072 2.068 RESID 9 (V): HA 4.825 4.825 4.461 0.364 RESID 9 (V): C 170.910 170.910 174.267 -3.357 RESID 9 (V): CA 59.121 59.121 60.768 -1.647 RESID 9 (V): CB 34.879 34.879 34.989 -0.110 RESID 9 (V): H 9.560 9.560 9.171 0.389 RESID 10 (K): N 126.441 126.441 125.863 0.578 RESID 10 (K): HA 5.396 5.396 4.994 0.402 RESID 10 (K): C 175.078 175.078 175.044 0.034 RESID 10 (K): CA 54.395 54.395 54.590 -0.195 RESID 10 (K): CB 34.184 34.184 33.533 0.651 RESID 10 (K): H 8.821 8.821 8.454 0.367 RESID 11 (L): N 119.930 119.930 123.371 -3.441 RESID 11 (L): HA 5.371 5.371 4.722 0.649 RESID 11 (L): C 177.801 177.801 175.546 2.255 RESID 11 (L): CA 51.903 51.903 54.067 -2.164 RESID 11 (L): CB 43.914 43.914 46.454 -2.540 RESID 11 (L): H 9.277 9.277 9.094 0.183 RESID 12 (R): N 125.200 125.200 120.915 4.285 RESID 12 (R): HA 4.904 4.904 4.631 0.273 RESID 12 (R): C 175.773 175.773 175.350 0.423 RESID 12 (R): CA 55.641 55.641 54.848 0.793 RESID 12 (R): CB 31.013 31.013 31.385 -0.372 RESID 12 (R): H 9.300 9.300 8.280 1.020 RESID 13 (V): N 126.780 126.780 127.579 -0.799 RESID 13 (V): HA 4.511 4.511 4.098 0.413 RESID 13 (V): C 174.564 174.564 175.575 -1.011 RESID 13 (V): CA 61.785 61.785 63.036 -1.251 RESID 13 (V): CB 33.706 33.706 32.330 1.377 RESID 13 (V): H 8.110 8.110 7.989 0.121 RESID 14 (E): N 126.510 126.510 124.792 1.718 RESID 14 (E): HA 4.665 4.665 4.493 0.172 RESID 14 (E): C 176.426 176.426 177.385 -0.959 RESID 14 (E): CA 55.383 55.383 55.935 -0.552 RESID 14 (E): CB 31.621 31.621 30.330 1.291 RESID 14 (E): H 9.100 9.100 8.832 0.268 RESID 15 (G): N 108.020 108.020 106.516 1.504 RESID 15 (G): C 175.884 175.884 175.161 0.723 RESID 15 (G): CA 44.900 44.900 45.409 -0.509 RESID 15 (G): H 8.680 8.680 8.239 0.441 RESID 16 (M): N 120.590 120.590 118.755 1.835 RESID 16 (M): HA 4.880 4.880 4.406 0.474 RESID 16 (M): C 177.342 177.342 176.163 1.179 RESID 16 (M): CA 56.672 56.672 57.452 -0.780 RESID 16 (M): H 9.033 9.033 7.740 1.293 RESID 17 (T): N 123.321 123.321 109.026 14.295 RESID 17 (T): C 176.231 176.231 173.547 2.684 RESID 17 (T): CA 57.114 57.114 62.939 -5.825 RESID 17 (T): H 8.591 8.591 8.032 0.559 RESID 18 (C): N 120.560 120.560 117.655 2.905 RESID 18 (C): HA 5.060 5.060 4.121 0.939 RESID 18 (C): C 174.467 174.467 173.844 0.623 RESID 18 (C): CA 57.500 57.500 59.542 -2.042 RESID 18 (C): CB 30.996 30.996 27.134 3.862 RESID 18 (C): H 8.809 8.809 8.303 0.506 RESID 20 (S): N 123.434 123.434 117.697 5.737 RESID 20 (S): HA 4.461 4.461 4.720 -0.259 RESID 20 (S): C 177.009 177.009 175.803 1.206 RESID 20 (S): CA 62.214 62.214 58.258 3.957 RESID 20 (S): H 8.297 8.297 8.849 -0.552 RESID 21 (C): N 125.740 125.740 120.640 5.100 RESID 21 (C): HA 4.060 4.060 4.285 -0.225 RESID 21 (C): C 177.495 177.495 176.351 1.144 RESID 21 (C): CA 63.546 63.546 62.386 1.160 RESID 21 (C): CB 28.800 28.800 27.407 1.393 RESID 21 (C): H 7.861 7.861 8.589 -0.728 RESID 22 (V): N 118.130 118.130 121.232 -3.102 RESID 22 (V): HA 3.210 3.210 3.433 -0.223 RESID 22 (V): C 177.843 177.843 178.036 -0.193 RESID 22 (V): CA 66.425 66.425 66.872 -0.447 RESID 22 (V): CB 31.534 31.534 31.519 0.015 RESID 22 (V): H 6.860 6.860 8.158 -1.298 RESID 23 (S): N 112.820 112.820 113.370 -0.550 RESID 23 (S): HA 4.220 4.220 4.178 0.042 RESID 23 (S): C 178.162 178.162 176.597 1.565 RESID 23 (S): CA 61.398 61.398 61.709 -0.311 RESID 23 (S): CB 62.550 62.550 62.526 0.024 RESID 23 (S): H 8.341 8.341 7.849 0.492 RESID 24 (S): N 119.341 119.341 117.830 1.511 RESID 24 (S): HA 4.859 4.859 4.300 0.559 RESID 24 (S): C 176.856 176.856 176.911 -0.055 RESID 24 (S): CA 61.570 61.570 61.235 0.335 RESID 24 (S): CB 62.506 62.506 63.023 -0.517 RESID 24 (S): H 8.286 8.286 7.756 0.530 RESID 25 (I): N 122.340 122.340 122.754 -0.414 RESID 25 (I): HA 3.592 3.592 3.739 -0.147 RESID 25 (I): C 177.912 177.912 177.548 0.364 RESID 25 (I): CA 66.038 66.038 64.738 1.300 RESID 25 (I): CB 38.485 38.485 37.452 1.033 RESID 25 (I): H 8.057 8.057 8.301 -0.244 RESID 26 (E): N 117.081 117.081 119.995 -2.914 RESID 26 (E): HA 3.555 3.555 3.932 -0.377 RESID 26 (E): C 178.523 178.523 179.154 -0.631 RESID 26 (E): CA 60.625 60.625 60.081 0.544 RESID 26 (E): CB 29.821 29.821 29.254 0.567 RESID 26 (E): H 8.504 8.504 8.048 0.456 RESID 27 (G): N 102.731 102.731 106.146 -3.415 RESID 27 (G): C 175.925 175.925 176.178 -0.253 RESID 27 (G): CA 46.833 46.833 46.671 0.162 RESID 27 (G): H 8.231 8.231 7.811 0.420 RESID 28 (K): N 119.316 119.316 121.892 -2.576 RESID 28 (K): HA 4.110 4.110 4.103 0.007 RESID 28 (K): CA 59.029 59.029 58.342 0.687 RESID 28 (K): CB 32.916 32.916 31.841 1.075 RESID 28 (K): H 7.640 7.640 7.587 0.053 RESID 29 (V): N 118.845 118.845 119.492 -0.647 RESID 29 (V): HA 3.450 3.450 3.699 -0.249 RESID 29 (V): C 177.259 177.259 178.085 -0.826 RESID 29 (V): CA 65.737 65.737 65.529 0.208 RESID 29 (V): CB 31.317 31.317 31.874 -0.557 RESID 29 (V): H 8.577 8.577 7.676 0.901 RESID 30 (R): N 115.480 115.480 117.524 -2.044 RESID 30 (R): HA 3.820 3.820 4.075 -0.255 RESID 30 (R): C 176.717 176.717 177.006 -0.289 RESID 30 (R): CA 58.648 58.648 58.344 0.304 RESID 30 (R): CB 30.101 30.101 30.119 -0.018 RESID 30 (R): H 8.083 8.083 7.613 0.470 RESID 31 (K): N 114.395 114.395 116.263 -1.868 RESID 31 (K): HA 4.191 4.191 4.273 -0.082 RESID 31 (K): C 176.870 176.870 177.069 -0.199 RESID 31 (K): CA 56.242 56.242 56.638 -0.396 RESID 31 (K): CB 32.924 32.924 32.555 0.369 RESID 31 (K): H 6.757 6.757 7.687 -0.930 RESID 32 (L): N 121.290 121.290 122.619 -1.329 RESID 32 (L): HA 4.095 4.095 4.170 -0.075 RESID 32 (L): C 177.398 177.398 177.215 0.183 RESID 32 (L): CA 54.653 54.653 54.948 -0.295 RESID 32 (L): CB 41.308 41.308 41.812 -0.504 RESID 32 (L): H 7.386 7.386 7.447 -0.061 RESID 33 (Q): N 124.330 124.330 123.824 0.506 RESID 33 (Q): HA 4.090 4.090 4.227 -0.137 RESID 33 (Q): C 175.661 175.661 177.588 -1.927 RESID 33 (Q): CA 56.895 56.895 57.637 -0.742 RESID 33 (Q): CB 28.077 28.077 29.092 -1.015 RESID 33 (Q): H 8.650 8.650 8.501 0.149 RESID 34 (G): N 109.990 109.990 107.864 2.126 RESID 34 (G): C 173.911 173.911 175.200 -1.289 RESID 34 (G): CA 45.544 45.544 45.958 -0.414 RESID 34 (G): H 8.759 8.759 8.087 0.672 RESID 35 (V): N 119.540 119.540 121.219 -1.679 RESID 35 (V): HA 3.850 3.850 3.915 -0.065 RESID 35 (V): C 175.759 175.759 176.090 -0.331 RESID 35 (V): CA 63.803 63.803 63.880 -0.077 RESID 35 (V): CB 31.426 31.426 32.785 -1.359 RESID 35 (V): H 7.600 7.600 7.751 -0.151 RESID 36 (V): N 130.030 130.030 125.397 4.633 RESID 36 (V): HA 3.912 3.912 4.047 -0.135 RESID 36 (V): C 176.023 176.023 176.027 -0.004 RESID 36 (V): CA 64.200 64.200 63.576 0.624 RESID 36 (V): CB 33.680 33.680 32.271 1.409 RESID 36 (V): H 9.141 9.141 8.728 0.413 RESID 37 (R): N 116.750 116.750 115.664 1.086 RESID 37 (R): HA 4.641 4.641 4.535 0.106 RESID 37 (R): C 173.230 173.230 173.396 -0.166 RESID 37 (R): CA 55.581 55.581 55.451 0.130 RESID 37 (R): CB 33.937 33.937 34.407 -0.470 RESID 37 (R): H 7.859 7.859 7.673 0.186 RESID 38 (V): N 119.900 119.900 120.597 -0.697 RESID 38 (V): HA 4.979 4.979 4.699 0.280 RESID 38 (V): C 171.841 171.841 174.175 -2.334 RESID 38 (V): CA 59.637 59.637 60.489 -0.852 RESID 38 (V): CB 33.359 33.359 34.757 -1.398 RESID 38 (V): H 8.785 8.785 8.679 0.106 RESID 39 (K): N 126.750 126.750 129.902 -3.152 RESID 39 (K): HA 4.810 4.810 4.716 0.094 RESID 39 (K): C 175.634 175.634 174.404 1.230 RESID 39 (K): CA 54.438 54.438 54.091 0.347 RESID 39 (K): CB 35.357 35.357 34.402 0.955 RESID 39 (K): H 8.360 8.360 8.798 -0.438 RESID 40 (V): N 131.410 131.410 125.749 5.661 RESID 40 (V): HA 4.787 4.787 4.360 0.427 RESID 40 (V): C 173.522 173.522 175.019 -1.497 RESID 40 (V): CA 60.968 60.968 61.000 -0.032 RESID 40 (V): CB 32.403 32.403 34.310 -1.907 RESID 40 (V): H 10.183 10.183 8.568 1.615 RESID 41 (S): N 120.470 120.470 120.450 0.020 RESID 41 (S): HA 4.852 4.852 4.836 0.016 RESID 41 (S): C 175.217 175.217 174.719 0.498 RESID 41 (S): CA 55.039 55.039 55.812 -0.773 RESID 41 (S): CB 64.710 64.710 63.420 1.290 RESID 41 (S): H 8.868 8.868 8.500 0.368 RESID 42 (L): N 130.390 130.390 127.537 2.853 RESID 42 (L): HA 4.810 4.810 4.423 0.387 RESID 42 (L): C 179.982 179.982 177.511 2.471 RESID 42 (L): CA 57.875 57.875 57.163 0.712 RESID 42 (L): CB 42.030 42.030 41.686 0.344 RESID 42 (L): H 8.998 8.998 8.712 0.286 RESID 44 (N): N 116.079 116.079 118.630 -2.551 RESID 44 (N): HA 4.844 4.844 4.847 -0.003 RESID 44 (N): C 173.786 173.786 174.333 -0.547 RESID 44 (N): CA 52.290 52.290 52.405 -0.115 RESID 44 (N): CB 38.180 38.180 39.035 -0.855 RESID 44 (N): H 7.812 7.812 7.444 0.368 RESID 45 (Q): N 117.658 117.658 114.378 3.280 RESID 45 (Q): HA 3.601 3.601 3.895 -0.294 RESID 45 (Q): C 175.314 175.314 173.816 1.498 RESID 45 (Q): CA 56.930 56.930 57.258 -0.328 RESID 45 (Q): CB 26.061 26.061 26.234 -0.173 RESID 45 (Q): H 7.679 7.679 7.793 -0.114 RESID 46 (E): N 116.510 116.510 115.861 0.649 RESID 46 (E): HA 5.694 5.694 4.842 0.852 RESID 46 (E): C 173.869 173.869 173.833 0.036 RESID 46 (E): CA 54.395 54.395 53.927 0.468 RESID 46 (E): CB 35.531 35.531 34.241 1.290 RESID 46 (E): H 7.780 7.780 7.829 -0.049 RESID 47 (A): N 124.870 124.870 122.425 2.445 RESID 47 (A): HA 5.107 5.107 4.699 0.408 RESID 47 (A): C 174.758 174.758 175.023 -0.265 RESID 47 (A): CA 49.798 49.798 50.851 -1.053 RESID 47 (A): CB 22.076 22.076 21.749 0.327 RESID 47 (A): H 9.170 9.170 9.043 0.127 RESID 48 (V): N 123.890 123.890 125.280 -1.390 RESID 48 (V): HA 4.572 4.572 4.714 -0.142 RESID 48 (V): C 176.217 176.217 174.820 1.397 RESID 48 (V): CA 62.644 62.644 61.636 1.008 RESID 48 (V): CB 32.533 32.533 33.718 -1.185 RESID 48 (V): H 8.930 8.930 8.927 0.003 RESID 49 (I): N 129.890 129.890 128.977 0.913 RESID 49 (I): HA 4.840 4.840 4.446 0.394 RESID 49 (I): C 174.619 174.619 175.119 -0.500 RESID 49 (I): CA 60.410 60.410 60.358 0.052 RESID 49 (I): CB 40.917 40.917 39.541 1.376 RESID 49 (I): H 9.340 9.340 9.330 0.010 RESID 50 (T): N 125.910 125.910 124.709 1.201 RESID 50 (T): HA 5.486 5.486 4.755 0.731 RESID 50 (T): C 174.286 174.286 173.748 0.538 RESID 50 (T): CA 61.871 61.871 62.616 -0.745 RESID 50 (T): CB 68.762 68.762 69.329 -0.567 RESID 50 (T): H 9.225 9.225 8.989 0.236 RESID 51 (Y): N 127.720 127.720 125.990 1.730 RESID 51 (Y): HA 5.665 5.665 4.980 0.685 RESID 51 (Y): C 171.758 171.758 172.758 -1.000 RESID 51 (Y): CA 55.125 55.125 55.616 -0.491 RESID 51 (Y): CB 41.544 41.544 40.413 1.131 RESID 51 (Y): H 9.846 9.846 9.358 0.488 RESID 52 (Q): N 120.470 120.470 117.888 2.582 RESID 52 (Q): HA 5.023 5.023 4.564 0.459 RESID 52 (Q): C 175.286 175.286 173.918 1.368 RESID 52 (Q): CA 51.989 51.989 51.813 0.176 RESID 52 (Q): H 9.072 9.072 8.453 0.619 RESID 53 (P): CA 63.718 63.718 64.470 -0.752 RESID 53 (P): CB 32.403 32.403 32.154 0.249 RESID 54 (Y): N 114.650 114.650 117.393 -2.743 RESID 54 (Y): HA 4.401 4.401 4.474 -0.073 RESID 54 (Y): C 175.689 175.689 175.239 0.450 RESID 54 (Y): CA 58.734 58.734 59.023 -0.289 RESID 54 (Y): CB 37.572 37.572 38.866 -1.294 RESID 54 (Y): H 8.158 8.158 8.210 -0.052 RESID 55 (L): N 117.788 117.788 117.802 -0.014 RESID 55 (L): HA 4.412 4.412 4.423 -0.011 RESID 55 (L): C 175.786 175.786 176.866 -1.080 RESID 55 (L): CA 55.039 55.039 54.877 0.162 RESID 55 (L): CB 45.869 45.869 43.462 2.407 RESID 55 (L): H 7.968 7.968 7.328 0.640 RESID 56 (I): N 121.565 121.565 118.239 3.326 RESID 56 (I): HA 4.421 4.421 4.374 0.047 RESID 56 (I): C 170.396 170.396 174.254 -3.858 RESID 56 (I): CA 61.355 61.355 59.342 2.013 RESID 56 (I): CB 40.787 40.787 41.089 -0.302 RESID 56 (I): H 8.211 8.211 7.737 0.474 RESID 57 (Q): N 119.400 119.400 124.673 -5.273 RESID 57 (Q): HA 4.993 4.993 4.851 0.142 RESID 57 (Q): C 175.911 175.911 174.729 1.182 RESID 57 (Q): CA 52.247 52.247 54.885 -2.638 RESID 57 (Q): CB 29.884 29.884 28.581 1.303 RESID 57 (Q): H 7.953 7.953 8.663 -0.710 RESID 58 (P): CA 66.080 66.080 65.638 0.442 RESID 58 (P): CB 31.800 31.800 31.893 -0.093 RESID 59 (E): N 116.700 116.700 119.168 -2.468 RESID 59 (E): HA 3.577 3.577 3.967 -0.390 RESID 59 (E): C 177.634 177.634 178.200 -0.566 RESID 59 (E): CA 61.355 61.355 59.849 1.506 RESID 59 (E): CB 28.407 28.407 28.974 -0.567 RESID 59 (E): H 9.588 9.588 8.641 0.947 RESID 60 (D): N 116.670 116.670 118.516 -1.846 RESID 60 (D): HA 4.271 4.271 4.406 -0.135 RESID 60 (D): C 178.898 178.898 178.453 0.445 RESID 60 (D): CA 56.887 56.887 57.492 -0.605 RESID 60 (D): CB 40.726 40.726 40.470 0.256 RESID 60 (D): H 6.994 6.994 8.350 -1.356 RESID 61 (L): N 120.023 120.023 118.779 1.244 RESID 61 (L): HA 3.759 3.759 4.241 -0.482 RESID 61 (L): C 177.009 177.009 178.189 -1.180 RESID 61 (L): CA 58.219 58.219 57.492 0.727 RESID 61 (L): CB 41.565 41.565 41.333 0.232 RESID 61 (L): H 7.220 7.220 7.496 -0.276 RESID 62 (R): N 117.758 117.758 120.146 -2.388 RESID 62 (R): HA 4.710 4.710 3.882 0.828 RESID 62 (R): C 177.676 177.676 178.125 -0.449 RESID 62 (R): CA 59.422 59.422 59.441 -0.019 RESID 62 (R): CB 28.971 28.971 29.521 -0.550 RESID 62 (R): H 8.034 8.034 7.835 0.199 RESID 63 (D): N 119.490 119.490 118.080 1.410 RESID 63 (D): HA 4.388 4.388 4.425 -0.037 RESID 63 (D): C 178.190 178.190 178.405 -0.215 RESID 63 (D): CA 57.660 57.660 57.027 0.633 RESID 63 (D): CB 39.093 39.093 40.838 -1.745 RESID 63 (D): H 8.187 8.187 7.745 0.442 RESID 64 (H): N 119.289 119.289 118.993 0.296 RESID 64 (H): HA 4.359 4.359 4.223 0.136 RESID 64 (H): C 178.607 178.607 177.381 1.226 RESID 64 (H): CA 60.324 60.324 59.250 1.074 RESID 64 (H): CB 30.400 30.400 30.076 0.324 RESID 64 (H): H 8.250 8.250 7.397 0.853 RESID 65 (V): N 119.590 119.590 118.291 1.299 RESID 65 (V): HA 3.722 3.722 3.581 0.141 RESID 65 (V): CA 66.940 66.940 66.400 0.540 RESID 65 (V): CB 31.813 31.813 31.290 0.523 RESID 65 (V): H 7.638 7.638 7.936 -0.298 RESID 66 (N): N 121.680 121.680 117.354 4.326 RESID 66 (N): HA 5.150 5.150 4.499 0.651 RESID 66 (N): C 180.454 180.454 176.999 3.455 RESID 66 (N): CA 55.683 55.683 55.859 -0.176 RESID 66 (N): CB 37.986 37.986 38.364 -0.378 RESID 66 (N): H 8.461 8.461 7.818 0.643 RESID 67 (D): N 120.750 120.750 120.422 0.328 RESID 67 (D): HA 4.440 4.440 4.501 -0.061 RESID 67 (D): C 177.537 177.537 177.375 0.162 RESID 67 (D): CA 56.628 56.628 55.980 0.648 RESID 67 (D): CB 40.483 40.483 40.641 -0.158 RESID 67 (D): H 8.385 8.385 7.666 0.719 RESID 68 (M): N 116.510 116.510 116.194 0.316 RESID 68 (M): HA 4.287 4.287 4.546 -0.259 RESID 68 (M): C 176.064 176.064 177.222 -1.158 RESID 68 (M): CA 56.672 56.672 54.991 1.681 RESID 68 (M): CB 33.933 33.933 32.731 1.202 RESID 68 (M): H 7.680 7.680 7.555 0.125 RESID 69 (G): N 105.290 105.290 106.618 -1.328 RESID 69 (G): C 173.640 173.640 173.811 -0.171 RESID 69 (G): CA 44.756 44.756 45.093 -0.337 RESID 69 (G): H 8.049 8.049 7.811 0.238 RESID 70 (F): N 118.850 118.850 117.712 1.138 RESID 70 (F): HA 4.736 4.736 4.744 -0.008 RESID 70 (F): C 172.772 172.772 175.504 -2.732 RESID 70 (F): CA 56.859 56.859 55.826 1.033 RESID 70 (F): CB 40.570 40.570 41.253 -0.683 RESID 70 (F): H 6.689 6.689 7.571 -0.882 RESID 71 (E): N 118.550 118.550 120.976 -2.426 RESID 71 (E): HA 4.710 4.710 4.288 0.422 RESID 71 (E): C 175.370 175.370 175.744 -0.374 RESID 71 (E): CA 55.899 55.899 55.452 0.447 RESID 71 (E): CB 30.709 30.709 29.552 1.157 RESID 71 (E): H 8.030 8.030 8.940 -0.910 RESID 72 (A): N 129.745 129.745 121.445 8.300 RESID 72 (A): HA 5.916 5.916 4.283 1.633 RESID 72 (A): C 176.245 176.245 176.813 -0.568 RESID 72 (A): CA 49.669 49.669 52.802 -3.133 RESID 72 (A): CB 22.495 22.495 19.425 3.070 RESID 72 (A): H 9.580 9.580 7.762 1.818 RESID 73 (A): N 121.581 121.581 126.048 -4.467 RESID 73 (A): HA 4.521 4.521 4.753 -0.232 RESID 73 (A): C 176.162 176.162 175.540 0.622 RESID 73 (A): CA 50.743 50.743 50.546 0.197 RESID 73 (A): CB 22.629 22.629 22.647 -0.018 RESID 73 (A): H 8.633 8.633 8.145 0.488 RESID 74 (I): N 123.360 123.360 121.554 1.806 RESID 74 (I): HA 3.994 3.994 3.901 0.093 RESID 74 (I): C 176.217 176.217 176.779 -0.562 RESID 74 (I): CA 63.331 63.331 62.324 1.007 RESID 74 (I): CB 38.311 38.311 37.503 0.808 RESID 74 (I): H 8.962 8.962 8.613 0.349 RESID 75 (K): N 130.310 130.310 126.472 3.838 RESID 75 (K): HA 4.553 4.553 3.953 0.600 RESID 75 (K): C 175.217 175.217 176.648 -1.431 RESID 75 (K): CA 56.457 56.457 58.404 -1.947 RESID 75 (K): CB 33.272 33.272 32.535 0.737 RESID 75 (K): H 8.842 8.842 8.596 0.246 N HA C CA CB H RESID 5 (Q): 5.682 0.055 -0.573 -0.550 -0.308 0.504 RESID 6 (E): 2.078 0.706 -0.401 -0.929 2.694 0.442 RESID 7 (A): -0.911 -0.166 -1.773 -0.495 0.667 0.771 RESID 8 (V): -3.152 0.449 1.355 -0.525 0.252 -0.066 RESID 9 (V): 2.068 0.364 -3.357 -1.647 -0.110 0.389 RESID 10 (K): 0.578 0.402 0.034 -0.195 0.651 0.367 RESID 11 (L): -3.441 0.649 2.255 -2.164 -2.540 0.183 RESID 12 (R): 4.285 0.273 0.423 0.793 -0.372 1.020 RESID 13 (V): -0.799 0.413 -1.011 -1.251 1.377 0.121 RESID 14 (E): 1.718 0.172 -0.959 -0.552 1.291 0.268 RESID 15 (G): 1.504 ----- 0.723 -0.509 ----- 0.441 RESID 16 (M): 1.835 0.474 1.179 -0.780 ----- 1.293 RESID 17 (T): 14.295 ----- 2.684 -5.825 ----- 0.559 RESID 18 (C): 2.905 0.939 0.623 -2.042 3.862 0.506 RESID 20 (S): 5.737 -0.259 1.206 3.957 ----- -0.552 RESID 21 (C): 5.100 -0.225 1.144 1.160 1.393 -0.728 RESID 22 (V): -3.102 -0.223 -0.193 -0.447 0.015 -1.298 RESID 23 (S): -0.550 0.042 1.565 -0.311 0.024 0.492 RESID 24 (S): 1.511 0.559 -0.055 0.335 -0.517 0.530 RESID 25 (I): -0.414 -0.147 0.364 1.300 1.033 -0.244 RESID 26 (E): -2.914 -0.377 -0.631 0.544 0.567 0.456 RESID 27 (G): -3.415 ----- -0.253 0.162 ----- 0.420 RESID 28 (K): -2.576 0.007 ----- 0.687 1.075 0.053 RESID 29 (V): -0.647 -0.249 -0.826 0.208 -0.557 0.901 RESID 30 (R): -2.044 -0.255 -0.289 0.304 -0.018 0.470 RESID 31 (K): -1.868 -0.082 -0.199 -0.396 0.369 -0.930 RESID 32 (L): -1.329 -0.075 0.183 -0.295 -0.504 -0.061 RESID 33 (Q): 0.506 -0.137 -1.927 -0.742 -1.015 0.149 RESID 34 (G): 2.126 ----- -1.289 -0.414 ----- 0.672 RESID 35 (V): -1.679 -0.065 -0.331 -0.077 -1.359 -0.151 RESID 36 (V): 4.633 -0.135 -0.004 0.624 1.409 0.413 RESID 37 (R): 1.086 0.106 -0.166 0.130 -0.470 0.186 RESID 38 (V): -0.697 0.280 -2.334 -0.852 -1.398 0.106 RESID 39 (K): -3.152 0.094 1.230 0.347 0.955 -0.438 RESID 40 (V): 5.661 0.427 -1.497 -0.032 -1.907 1.615 RESID 41 (S): 0.020 0.016 0.498 -0.773 1.290 0.368 RESID 42 (L): 2.853 0.387 2.471 0.712 0.344 0.286 RESID 44 (N): -2.551 -0.003 -0.547 -0.115 -0.855 0.368 RESID 45 (Q): 3.280 -0.294 1.498 -0.328 -0.173 -0.114 RESID 46 (E): 0.649 0.852 0.036 0.468 1.290 -0.049 RESID 47 (A): 2.445 0.408 -0.265 -1.053 0.327 0.127 RESID 48 (V): -1.390 -0.142 1.397 1.008 -1.185 0.003 RESID 49 (I): 0.913 0.394 -0.500 0.052 1.376 0.010 RESID 50 (T): 1.201 0.731 0.538 -0.745 -0.567 0.236 RESID 51 (Y): 1.730 0.685 -1.000 -0.491 1.131 0.488 RESID 52 (Q): 2.582 0.459 1.368 0.176 ----- 0.619 RESID 53 (P): ----- ----- ----- -0.752 0.249 ----- RESID 54 (Y): -2.743 -0.073 0.450 -0.289 -1.294 -0.052 RESID 55 (L): -0.014 -0.011 -1.080 0.162 2.407 0.640 RESID 56 (I): 3.326 0.047 -3.858 2.013 -0.302 0.474 RESID 57 (Q): -5.273 0.142 1.182 -2.638 1.303 -0.710 RESID 58 (P): ----- ----- ----- 0.442 -0.093 ----- RESID 59 (E): -2.468 -0.390 -0.566 1.506 -0.567 0.947 RESID 60 (D): -1.846 -0.135 0.445 -0.605 0.256 -1.356 RESID 61 (L): 1.244 -0.482 -1.180 0.727 0.232 -0.276 RESID 62 (R): -2.388 0.828 -0.449 -0.019 -0.550 0.199 RESID 63 (D): 1.410 -0.037 -0.215 0.633 -1.745 0.442 RESID 64 (H): 0.296 0.136 1.226 1.074 0.324 0.853 RESID 65 (V): 1.299 0.141 ----- 0.540 0.523 -0.298 RESID 66 (N): 4.326 0.651 3.455 -0.176 -0.378 0.643 RESID 67 (D): 0.328 -0.061 0.162 0.648 -0.158 0.719 RESID 68 (M): 0.316 -0.259 -1.158 1.681 1.202 0.125 RESID 69 (G): -1.328 ----- -0.171 -0.337 ----- 0.238 RESID 70 (F): 1.138 -0.008 -2.732 1.033 -0.683 -0.882 RESID 71 (E): -2.426 0.422 -0.374 0.447 1.157 -0.910 RESID 72 (A): 8.300 1.633 -0.568 -3.133 3.070 1.818 RESID 73 (A): -4.467 -0.232 0.622 0.197 -0.018 0.488 RESID 74 (I): 1.806 0.093 -0.562 1.007 0.808 0.349 RESID 75 (K): 3.838 0.600 -1.431 -1.947 0.737 0.246 DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 68 Average Difference: -0.826 +/- 3.388 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 71 Average Difference: -0.171 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.317 ppm Count: 66 Average Difference: 0.069 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 70 Average Difference: 0.128 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 62 Average Difference: -0.307 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 68 Average Difference: -0.220 +/- 0.585 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 116.051 5.194 RESID 4 (M): HA 4.302 4.302 4.060 0.242 RESID 4 (M): C 175.828 175.828 175.318 0.510 RESID 4 (M): CA 56.414 56.414 56.176 0.238 RESID 4 (M): CB 32.361 32.361 31.510 0.851 RESID 4 (M): H 8.363 8.363 8.452 -0.089 RESID 5 (Q): N 121.670 121.670 117.706 3.964 RESID 5 (Q): HA 4.250 4.250 4.409 -0.159 RESID 5 (Q): C 175.245 175.245 175.299 -0.054 RESID 5 (Q): CA 56.500 56.500 55.924 0.576 RESID 5 (Q): CB 29.319 29.319 29.412 -0.093 RESID 5 (Q): H 8.266 8.266 7.799 0.467 RESID 6 (E): N 120.500 120.500 118.674 1.826 RESID 6 (E): HA 4.777 4.777 3.970 0.807 RESID 6 (E): C 174.619 174.619 175.225 -0.606 RESID 6 (E): CA 55.039 55.039 56.464 -1.425 RESID 6 (E): CB 32.664 32.664 29.677 2.987 RESID 6 (E): H 8.238 8.238 7.688 0.550 RESID 7 (A): N 125.790 125.790 126.683 -0.893 RESID 7 (A): HA 4.562 4.562 4.722 -0.160 RESID 7 (A): C 173.633 173.633 175.347 -1.714 RESID 7 (A): CA 50.270 50.270 50.669 -0.399 RESID 7 (A): CB 22.412 22.412 22.117 0.295 RESID 7 (A): H 8.838 8.838 8.231 0.607 RESID 8 (V): N 117.770 117.770 120.531 -2.761 RESID 8 (V): HA 5.366 5.366 5.076 0.290 RESID 8 (V): C 176.717 176.717 175.088 1.629 RESID 8 (V): CA 60.582 60.582 60.658 -0.076 RESID 8 (V): CB 34.923 34.923 34.490 0.433 RESID 8 (V): H 8.340 8.340 8.398 -0.058 RESID 9 (V): N 128.140 128.140 126.571 1.569 RESID 9 (V): HA 4.825 4.825 4.507 0.318 RESID 9 (V): C 170.910 170.910 173.786 -2.876 RESID 9 (V): CA 59.121 59.121 59.285 -0.164 RESID 9 (V): CB 34.879 34.879 34.989 -0.110 RESID 9 (V): H 9.560 9.560 9.274 0.286 RESID 10 (K): N 126.441 126.441 128.050 -1.609 RESID 10 (K): HA 5.396 5.396 5.126 0.270 RESID 10 (K): C 175.078 175.078 174.894 0.184 RESID 10 (K): CA 54.395 54.395 54.243 0.152 RESID 10 (K): CB 34.184 34.184 33.835 0.349 RESID 10 (K): H 8.821 8.821 8.413 0.408 RESID 11 (L): N 119.930 119.930 123.406 -3.476 RESID 11 (L): HA 5.371 5.371 4.874 0.497 RESID 11 (L): C 177.801 177.801 175.711 2.090 RESID 11 (L): CA 51.903 51.903 54.012 -2.109 RESID 11 (L): CB 43.914 43.914 46.102 -2.188 RESID 11 (L): H 9.277 9.277 9.111 0.166 RESID 12 (R): N 125.200 125.200 122.058 3.142 RESID 12 (R): HA 4.904 4.904 4.509 0.395 RESID 12 (R): C 175.773 175.773 175.826 -0.053 RESID 12 (R): CA 55.641 55.641 55.400 0.241 RESID 12 (R): CB 31.013 31.013 31.195 -0.182 RESID 12 (R): H 9.300 9.300 8.175 1.125 RESID 13 (V): N 126.780 126.780 126.969 -0.189 RESID 13 (V): HA 4.511 4.511 4.093 0.418 RESID 13 (V): C 174.564 174.564 175.367 -0.803 RESID 13 (V): CA 61.785 61.785 63.093 -1.308 RESID 13 (V): CB 33.706 33.706 32.474 1.232 RESID 13 (V): H 8.110 8.110 8.189 -0.079 RESID 14 (E): N 126.510 126.510 126.039 0.471 RESID 14 (E): HA 4.665 4.665 4.337 0.328 RESID 14 (E): C 176.426 176.426 177.365 -0.939 RESID 14 (E): CA 55.383 55.383 56.268 -0.885 RESID 14 (E): CB 31.621 31.621 30.939 0.682 RESID 14 (E): H 9.100 9.100 8.809 0.291 RESID 15 (G): N 108.020 108.020 107.545 0.475 RESID 15 (G): C 175.884 175.884 174.272 1.612 RESID 15 (G): CA 44.900 44.900 45.518 -0.618 RESID 15 (G): H 8.680 8.680 7.890 0.790 RESID 16 (M): N 120.590 120.590 115.609 4.981 RESID 16 (M): HA 4.880 4.880 4.567 0.313 RESID 16 (M): C 177.342 177.342 175.466 1.876 RESID 16 (M): CA 56.672 56.672 56.699 -0.027 RESID 16 (M): H 9.033 9.033 8.370 0.663 RESID 17 (T): N 123.321 123.321 110.962 12.359 RESID 17 (T): C 176.231 176.231 174.181 2.050 RESID 17 (T): CA 57.114 57.114 61.970 -4.856 RESID 17 (T): H 8.591 8.591 8.085 0.506 RESID 18 (C): N 120.560 120.560 120.987 -0.427 RESID 18 (C): HA 5.060 5.060 4.258 0.802 RESID 18 (C): C 174.467 174.467 175.010 -0.543 RESID 18 (C): CA 57.500 57.500 59.614 -2.114 RESID 18 (C): CB 30.996 30.996 25.316 5.680 RESID 18 (C): H 8.809 8.809 8.632 0.177 RESID 20 (S): N 123.434 123.434 114.512 8.922 RESID 20 (S): HA 4.461 4.461 4.251 0.210 RESID 20 (S): C 177.009 177.009 175.898 1.111 RESID 20 (S): CA 62.214 62.214 58.694 3.520 RESID 20 (S): H 8.297 8.297 8.267 0.030 RESID 21 (C): N 125.740 125.740 119.763 5.977 RESID 21 (C): HA 4.060 4.060 4.393 -0.333 RESID 21 (C): C 177.495 177.495 176.307 1.188 RESID 21 (C): CA 63.546 63.546 59.861 3.685 RESID 21 (C): CB 28.800 28.800 26.861 1.939 RESID 21 (C): H 7.861 7.861 8.692 -0.831 RESID 22 (V): N 118.130 118.130 120.238 -2.108 RESID 22 (V): HA 3.210 3.210 3.570 -0.360 RESID 22 (V): C 177.843 177.843 178.219 -0.376 RESID 22 (V): CA 66.425 66.425 66.486 -0.061 RESID 22 (V): CB 31.534 31.534 31.523 0.011 RESID 22 (V): H 6.860 6.860 8.105 -1.245 RESID 23 (S): N 112.820 112.820 113.496 -0.676 RESID 23 (S): HA 4.220 4.220 4.165 0.055 RESID 23 (S): C 178.162 178.162 176.511 1.651 RESID 23 (S): CA 61.398 61.398 61.269 0.129 RESID 23 (S): CB 62.550 62.550 62.781 -0.231 RESID 23 (S): H 8.341 8.341 7.659 0.682 RESID 24 (S): N 119.341 119.341 118.098 1.243 RESID 24 (S): HA 4.859 4.859 4.249 0.610 RESID 24 (S): C 176.856 176.856 176.824 0.032 RESID 24 (S): CA 61.570 61.570 61.568 0.002 RESID 24 (S): CB 62.506 62.506 63.188 -0.682 RESID 24 (S): H 8.286 8.286 7.431 0.855 RESID 25 (I): N 122.340 122.340 121.403 0.937 RESID 25 (I): HA 3.592 3.592 3.831 -0.239 RESID 25 (I): C 177.912 177.912 177.584 0.328 RESID 25 (I): CA 66.038 66.038 64.861 1.177 RESID 25 (I): CB 38.485 38.485 37.673 0.812 RESID 25 (I): H 8.057 8.057 8.524 -0.467 RESID 26 (E): N 117.081 117.081 119.752 -2.671 RESID 26 (E): HA 3.555 3.555 3.982 -0.427 RESID 26 (E): C 178.523 178.523 178.870 -0.347 RESID 26 (E): CA 60.625 60.625 59.928 0.697 RESID 26 (E): CB 29.821 29.821 29.141 0.680 RESID 26 (E): H 8.504 8.504 7.725 0.779 RESID 27 (G): N 102.731 102.731 106.408 -3.677 RESID 27 (G): C 175.925 175.925 176.106 -0.181 RESID 27 (G): CA 46.833 46.833 46.666 0.168 RESID 27 (G): H 8.231 8.231 7.927 0.304 RESID 28 (K): N 119.316 119.316 121.120 -1.804 RESID 28 (K): HA 4.110 4.110 4.098 0.012 RESID 28 (K): CA 59.029 59.029 58.411 0.618 RESID 28 (K): CB 32.916 32.916 31.809 1.107 RESID 28 (K): H 7.640 7.640 7.449 0.191 RESID 29 (V): N 118.845 118.845 117.675 1.170 RESID 29 (V): HA 3.450 3.450 3.605 -0.155 RESID 29 (V): C 177.259 177.259 178.409 -1.150 RESID 29 (V): CA 65.737 65.737 66.522 -0.785 RESID 29 (V): CB 31.317 31.317 31.224 0.093 RESID 29 (V): H 8.577 8.577 7.540 1.037 RESID 30 (R): N 115.480 115.480 117.000 -1.520 RESID 30 (R): HA 3.820 3.820 4.083 -0.263 RESID 30 (R): C 176.717 176.717 177.250 -0.533 RESID 30 (R): CA 58.648 58.648 58.081 0.567 RESID 30 (R): CB 30.101 30.101 29.785 0.316 RESID 30 (R): H 8.083 8.083 7.831 0.252 RESID 31 (K): N 114.395 114.395 116.495 -2.100 RESID 31 (K): HA 4.191 4.191 4.290 -0.099 RESID 31 (K): C 176.870 176.870 177.063 -0.193 RESID 31 (K): CA 56.242 56.242 55.582 0.660 RESID 31 (K): CB 32.924 32.924 32.875 0.049 RESID 31 (K): H 6.757 6.757 7.737 -0.980 RESID 32 (L): N 121.290 121.290 121.770 -0.480 RESID 32 (L): HA 4.095 4.095 4.229 -0.134 RESID 32 (L): C 177.398 177.398 177.904 -0.506 RESID 32 (L): CA 54.653 54.653 55.006 -0.353 RESID 32 (L): CB 41.308 41.308 41.900 -0.592 RESID 32 (L): H 7.386 7.386 7.663 -0.277 RESID 33 (Q): N 124.330 124.330 123.397 0.933 RESID 33 (Q): HA 4.090 4.090 4.223 -0.133 RESID 33 (Q): C 175.661 175.661 176.676 -1.015 RESID 33 (Q): CA 56.895 56.895 57.115 -0.220 RESID 33 (Q): CB 28.077 28.077 28.816 -0.739 RESID 33 (Q): H 8.650 8.650 8.443 0.207 RESID 34 (G): N 109.990 109.990 109.137 0.853 RESID 34 (G): C 173.911 173.911 174.311 -0.400 RESID 34 (G): CA 45.544 45.544 44.348 1.196 RESID 34 (G): H 8.759 8.759 8.257 0.502 RESID 35 (V): N 119.540 119.540 120.023 -0.483 RESID 35 (V): HA 3.850 3.850 3.944 -0.094 RESID 35 (V): C 175.759 175.759 176.291 -0.532 RESID 35 (V): CA 63.803 63.803 63.648 0.155 RESID 35 (V): CB 31.426 31.426 32.438 -1.012 RESID 35 (V): H 7.600 7.600 7.781 -0.181 RESID 36 (V): N 130.030 130.030 127.070 2.960 RESID 36 (V): HA 3.912 3.912 4.058 -0.146 RESID 36 (V): C 176.023 176.023 175.952 0.071 RESID 36 (V): CA 64.200 64.200 63.831 0.369 RESID 36 (V): CB 33.680 33.680 32.499 1.181 RESID 36 (V): H 9.141 9.141 8.796 0.345 RESID 37 (R): N 116.750 116.750 115.464 1.286 RESID 37 (R): HA 4.641 4.641 4.497 0.144 RESID 37 (R): C 173.230 173.230 173.508 -0.278 RESID 37 (R): CA 55.581 55.581 55.244 0.337 RESID 37 (R): CB 33.937 33.937 34.333 -0.396 RESID 37 (R): H 7.859 7.859 7.831 0.028 RESID 38 (V): N 119.900 119.900 121.875 -1.975 RESID 38 (V): HA 4.979 4.979 4.652 0.327 RESID 38 (V): C 171.841 171.841 174.478 -2.637 RESID 38 (V): CA 59.637 59.637 61.292 -1.655 RESID 38 (V): CB 33.359 33.359 34.162 -0.803 RESID 38 (V): H 8.785 8.785 8.468 0.317 RESID 39 (K): N 126.750 126.750 128.364 -1.614 RESID 39 (K): HA 4.810 4.810 4.682 0.128 RESID 39 (K): C 175.634 175.634 174.760 0.874 RESID 39 (K): CA 54.438 54.438 54.308 0.130 RESID 39 (K): CB 35.357 35.357 34.499 0.858 RESID 39 (K): H 8.360 8.360 8.715 -0.355 RESID 40 (V): N 131.410 131.410 126.921 4.489 RESID 40 (V): HA 4.787 4.787 4.261 0.526 RESID 40 (V): C 173.522 173.522 175.119 -1.597 RESID 40 (V): CA 60.968 60.968 61.437 -0.469 RESID 40 (V): CB 32.403 32.403 33.878 -1.475 RESID 40 (V): H 10.183 10.183 8.650 1.533 RESID 41 (S): N 120.470 120.470 121.778 -1.308 RESID 41 (S): HA 4.852 4.852 4.783 0.069 RESID 41 (S): C 175.217 175.217 174.255 0.962 RESID 41 (S): CA 55.039 55.039 56.201 -1.162 RESID 41 (S): CB 64.710 64.710 63.815 0.895 RESID 41 (S): H 8.868 8.868 8.321 0.547 RESID 42 (L): N 130.390 130.390 130.006 0.384 RESID 42 (L): HA 4.810 4.810 4.307 0.503 RESID 42 (L): C 179.982 179.982 177.681 2.301 RESID 42 (L): CA 57.875 57.875 56.846 1.029 RESID 42 (L): CB 42.030 42.030 42.171 -0.141 RESID 42 (L): H 8.998 8.998 8.949 0.049 RESID 44 (N): N 116.079 116.079 117.466 -1.387 RESID 44 (N): HA 4.844 4.844 4.876 -0.032 RESID 44 (N): C 173.786 173.786 174.447 -0.661 RESID 44 (N): CA 52.290 52.290 52.444 -0.153 RESID 44 (N): CB 38.180 38.180 39.128 -0.948 RESID 44 (N): H 7.812 7.812 7.479 0.333 RESID 45 (Q): N 117.658 117.658 114.781 2.877 RESID 45 (Q): HA 3.601 3.601 3.920 -0.319 RESID 45 (Q): C 175.314 175.314 173.891 1.423 RESID 45 (Q): CA 56.930 56.930 57.306 -0.376 RESID 45 (Q): CB 26.061 26.061 26.236 -0.175 RESID 45 (Q): H 7.679 7.679 7.745 -0.066 RESID 46 (E): N 116.510 116.510 116.045 0.465 RESID 46 (E): HA 5.694 5.694 4.890 0.804 RESID 46 (E): C 173.869 173.869 173.845 0.024 RESID 46 (E): CA 54.395 54.395 53.942 0.453 RESID 46 (E): CB 35.531 35.531 34.222 1.309 RESID 46 (E): H 7.780 7.780 7.757 0.023 RESID 47 (A): N 124.870 124.870 122.631 2.239 RESID 47 (A): HA 5.107 5.107 4.734 0.373 RESID 47 (A): C 174.758 174.758 175.063 -0.305 RESID 47 (A): CA 49.798 49.798 50.717 -0.919 RESID 47 (A): CB 22.076 22.076 21.693 0.383 RESID 47 (A): H 9.170 9.170 8.916 0.254 RESID 48 (V): N 123.890 123.890 124.877 -0.987 RESID 48 (V): HA 4.572 4.572 4.563 0.009 RESID 48 (V): C 176.217 176.217 174.729 1.488 RESID 48 (V): CA 62.644 62.644 61.413 1.231 RESID 48 (V): CB 32.533 32.533 33.901 -1.369 RESID 48 (V): H 8.930 8.930 8.966 -0.036 RESID 49 (I): N 129.890 129.890 128.883 1.007 RESID 49 (I): HA 4.840 4.840 4.477 0.363 RESID 49 (I): C 174.619 174.619 174.831 -0.212 RESID 49 (I): CA 60.410 60.410 60.468 -0.058 RESID 49 (I): CB 40.917 40.917 40.477 0.440 RESID 49 (I): H 9.340 9.340 9.304 0.036 RESID 50 (T): N 125.910 125.910 124.807 1.103 RESID 50 (T): HA 5.486 5.486 4.759 0.727 RESID 50 (T): C 174.286 174.286 173.643 0.643 RESID 50 (T): CA 61.871 61.871 62.627 -0.756 RESID 50 (T): CB 68.762 68.762 69.369 -0.607 RESID 50 (T): H 9.225 9.225 9.070 0.155 RESID 51 (Y): N 127.720 127.720 125.563 2.157 RESID 51 (Y): HA 5.665 5.665 5.029 0.636 RESID 51 (Y): C 171.758 171.758 172.851 -1.093 RESID 51 (Y): CA 55.125 55.125 55.414 -0.289 RESID 51 (Y): CB 41.544 41.544 40.572 0.972 RESID 51 (Y): H 9.846 9.846 9.358 0.488 RESID 52 (Q): N 120.470 120.470 118.128 2.342 RESID 52 (Q): HA 5.023 5.023 4.613 0.410 RESID 52 (Q): C 175.286 175.286 174.008 1.278 RESID 52 (Q): CA 51.989 51.989 51.136 0.853 RESID 52 (Q): H 9.072 9.072 8.541 0.531 RESID 53 (P): CA 63.718 63.718 64.389 -0.671 RESID 53 (P): CB 32.403 32.403 32.146 0.257 RESID 54 (Y): N 114.650 114.650 117.645 -2.995 RESID 54 (Y): HA 4.401 4.401 4.465 -0.064 RESID 54 (Y): C 175.689 175.689 175.186 0.503 RESID 54 (Y): CA 58.734 58.734 58.996 -0.262 RESID 54 (Y): CB 37.572 37.572 38.705 -1.133 RESID 54 (Y): H 8.158 8.158 8.106 0.052 RESID 55 (L): N 117.788 117.788 117.793 -0.005 RESID 55 (L): HA 4.412 4.412 4.416 -0.004 RESID 55 (L): C 175.786 175.786 176.874 -1.088 RESID 55 (L): CA 55.039 55.039 55.037 0.002 RESID 55 (L): CB 45.869 45.869 43.368 2.501 RESID 55 (L): H 7.968 7.968 7.298 0.670 RESID 56 (I): N 121.565 121.565 117.135 4.430 RESID 56 (I): HA 4.421 4.421 4.398 0.023 RESID 56 (I): C 170.396 170.396 174.072 -3.676 RESID 56 (I): CA 61.355 61.355 58.944 2.411 RESID 56 (I): CB 40.787 40.787 41.883 -1.096 RESID 56 (I): H 8.211 8.211 7.905 0.306 RESID 57 (Q): N 119.400 119.400 124.409 -5.009 RESID 57 (Q): HA 4.993 4.993 4.880 0.113 RESID 57 (Q): C 175.911 175.911 174.930 0.981 RESID 57 (Q): CA 52.247 52.247 54.362 -2.115 RESID 57 (Q): CB 29.884 29.884 29.332 0.552 RESID 57 (Q): H 7.953 7.953 8.741 -0.788 RESID 58 (P): CA 66.080 66.080 65.706 0.374 RESID 58 (P): CB 31.800 31.800 31.834 -0.034 RESID 59 (E): N 116.700 116.700 118.376 -1.676 RESID 59 (E): HA 3.577 3.577 3.954 -0.377 RESID 59 (E): C 177.634 177.634 178.567 -0.933 RESID 59 (E): CA 61.355 61.355 60.238 1.117 RESID 59 (E): CB 28.407 28.407 28.799 -0.392 RESID 59 (E): H 9.588 9.588 8.668 0.920 RESID 60 (D): N 116.670 116.670 118.600 -1.930 RESID 60 (D): HA 4.271 4.271 4.469 -0.198 RESID 60 (D): C 178.898 178.898 178.681 0.217 RESID 60 (D): CA 56.887 56.887 56.849 0.038 RESID 60 (D): CB 40.726 40.726 40.521 0.205 RESID 60 (D): H 6.994 6.994 8.256 -1.262 RESID 61 (L): N 120.023 120.023 118.172 1.851 RESID 61 (L): HA 3.759 3.759 4.247 -0.488 RESID 61 (L): C 177.009 177.009 178.341 -1.332 RESID 61 (L): CA 58.219 58.219 57.569 0.650 RESID 61 (L): CB 41.565 41.565 41.186 0.379 RESID 61 (L): H 7.220 7.220 7.541 -0.321 RESID 62 (R): N 117.758 117.758 119.787 -2.029 RESID 62 (R): HA 4.710 4.710 3.857 0.853 RESID 62 (R): C 177.676 177.676 177.867 -0.191 RESID 62 (R): CA 59.422 59.422 58.879 0.543 RESID 62 (R): CB 28.971 28.971 29.322 -0.350 RESID 62 (R): H 8.034 8.034 7.999 0.035 RESID 63 (D): N 119.490 119.490 116.628 2.862 RESID 63 (D): HA 4.388 4.388 4.416 -0.028 RESID 63 (D): C 178.190 178.190 178.383 -0.193 RESID 63 (D): CA 57.660 57.660 57.458 0.202 RESID 63 (D): CB 39.093 39.093 40.590 -1.497 RESID 63 (D): H 8.187 8.187 8.109 0.078 RESID 64 (H): N 119.289 119.289 118.323 0.966 RESID 64 (H): HA 4.359 4.359 4.369 -0.010 RESID 64 (H): C 178.607 178.607 177.121 1.486 RESID 64 (H): CA 60.324 60.324 59.142 1.182 RESID 64 (H): CB 30.400 30.400 29.939 0.461 RESID 64 (H): H 8.250 8.250 7.331 0.919 RESID 65 (V): N 119.590 119.590 118.212 1.378 RESID 65 (V): HA 3.722 3.722 3.713 0.009 RESID 65 (V): CA 66.940 66.940 65.952 0.988 RESID 65 (V): CB 31.813 31.813 31.179 0.634 RESID 65 (V): H 7.638 7.638 7.810 -0.172 RESID 66 (N): N 121.680 121.680 118.207 3.473 RESID 66 (N): HA 5.150 5.150 4.507 0.643 RESID 66 (N): C 180.454 180.454 177.131 3.323 RESID 66 (N): CA 55.683 55.683 55.815 -0.132 RESID 66 (N): CB 37.986 37.986 38.456 -0.470 RESID 66 (N): H 8.461 8.461 7.835 0.626 RESID 67 (D): N 120.750 120.750 120.721 0.029 RESID 67 (D): HA 4.440 4.440 4.490 -0.050 RESID 67 (D): C 177.537 177.537 177.606 -0.069 RESID 67 (D): CA 56.628 56.628 56.289 0.339 RESID 67 (D): CB 40.483 40.483 40.138 0.345 RESID 67 (D): H 8.385 8.385 7.753 0.632 RESID 68 (M): N 116.510 116.510 117.498 -0.988 RESID 68 (M): HA 4.287 4.287 4.519 -0.232 RESID 68 (M): C 176.064 176.064 177.437 -1.373 RESID 68 (M): CA 56.672 56.672 55.464 1.208 RESID 68 (M): CB 33.933 33.933 32.929 1.004 RESID 68 (M): H 7.680 7.680 7.620 0.060 RESID 69 (G): N 105.290 105.290 108.228 -2.938 RESID 69 (G): C 173.640 173.640 173.860 -0.220 RESID 69 (G): CA 44.756 44.756 45.438 -0.682 RESID 69 (G): H 8.049 8.049 8.257 -0.208 RESID 70 (F): N 118.850 118.850 118.900 -0.050 RESID 70 (F): HA 4.736 4.736 4.636 0.100 RESID 70 (F): C 172.772 172.772 175.940 -3.168 RESID 70 (F): CA 56.859 56.859 56.855 0.004 RESID 70 (F): CB 40.570 40.570 40.214 0.356 RESID 70 (F): H 6.689 6.689 7.668 -0.979 RESID 71 (E): N 118.550 118.550 119.660 -1.110 RESID 71 (E): HA 4.710 4.710 4.385 0.325 RESID 71 (E): C 175.370 175.370 175.735 -0.365 RESID 71 (E): CA 55.899 55.899 55.429 0.469 RESID 71 (E): CB 30.709 30.709 29.990 0.719 RESID 71 (E): H 8.030 8.030 8.865 -0.835 RESID 72 (A): N 129.745 129.745 122.023 7.722 RESID 72 (A): HA 5.916 5.916 4.309 1.607 RESID 72 (A): C 176.245 176.245 176.411 -0.166 RESID 72 (A): CA 49.669 49.669 52.820 -3.151 RESID 72 (A): CB 22.495 22.495 19.518 2.977 RESID 72 (A): H 9.580 9.580 7.735 1.845 RESID 73 (A): N 121.581 121.581 125.104 -3.523 RESID 73 (A): HA 4.521 4.521 4.591 -0.070 RESID 73 (A): C 176.162 176.162 175.754 0.408 RESID 73 (A): CA 50.743 50.743 50.206 0.536 RESID 73 (A): CB 22.629 22.629 22.133 0.496 RESID 73 (A): H 8.633 8.633 7.982 0.651 RESID 74 (I): N 123.360 123.360 121.822 1.538 RESID 74 (I): HA 3.994 3.994 3.813 0.181 RESID 74 (I): C 176.217 176.217 177.200 -0.983 RESID 74 (I): CA 63.331 63.331 62.622 0.709 RESID 74 (I): CB 38.311 38.311 37.331 0.980 RESID 74 (I): H 8.962 8.962 8.624 0.338 RESID 75 (K): N 130.310 130.310 127.549 2.761 RESID 75 (K): HA 4.553 4.553 3.953 0.600 RESID 75 (K): C 175.217 175.217 176.449 -1.232 RESID 75 (K): CA 56.457 56.457 58.771 -2.314 RESID 75 (K): CB 33.272 33.272 32.600 0.672 RESID 75 (K): H 8.842 8.842 8.358 0.484 N HA C CA CB H RESID 5 (Q): 3.964 -0.159 -0.054 0.576 -0.093 0.467 RESID 6 (E): 1.826 0.807 -0.606 -1.425 2.987 0.550 RESID 7 (A): -0.893 -0.160 -1.714 -0.399 0.295 0.607 RESID 8 (V): -2.761 0.290 1.629 -0.076 0.433 -0.058 RESID 9 (V): 1.569 0.318 -2.876 -0.164 -0.110 0.286 RESID 10 (K): -1.609 0.270 0.184 0.152 0.349 0.408 RESID 11 (L): -3.476 0.497 2.090 -2.109 -2.188 0.166 RESID 12 (R): 3.142 0.395 -0.053 0.241 -0.182 1.125 RESID 13 (V): -0.189 0.418 -0.803 -1.308 1.232 -0.079 RESID 14 (E): 0.471 0.328 -0.939 -0.885 0.682 0.291 RESID 15 (G): 0.475 ----- 1.612 -0.618 ----- 0.790 RESID 16 (M): 4.981 0.313 1.876 -0.027 ----- 0.663 RESID 17 (T): 12.359 ----- 2.050 -4.856 ----- 0.506 RESID 18 (C): -0.427 0.802 -0.543 -2.114 5.680 0.177 RESID 20 (S): 8.922 0.210 1.111 3.520 ----- 0.030 RESID 21 (C): 5.977 -0.333 1.188 3.685 1.939 -0.831 RESID 22 (V): -2.108 -0.360 -0.376 -0.061 0.011 -1.245 RESID 23 (S): -0.676 0.055 1.651 0.129 -0.231 0.682 RESID 24 (S): 1.243 0.610 0.032 0.002 -0.682 0.855 RESID 25 (I): 0.937 -0.239 0.328 1.177 0.812 -0.467 RESID 26 (E): -2.671 -0.427 -0.347 0.697 0.680 0.779 RESID 27 (G): -3.677 ----- -0.181 0.168 ----- 0.304 RESID 28 (K): -1.804 0.012 ----- 0.618 1.107 0.191 RESID 29 (V): 1.170 -0.155 -1.150 -0.785 0.093 1.037 RESID 30 (R): -1.520 -0.263 -0.533 0.567 0.316 0.252 RESID 31 (K): -2.100 -0.099 -0.193 0.660 0.049 -0.980 RESID 32 (L): -0.480 -0.134 -0.506 -0.353 -0.592 -0.277 RESID 33 (Q): 0.933 -0.133 -1.015 -0.220 -0.739 0.207 RESID 34 (G): 0.853 ----- -0.400 1.196 ----- 0.502 RESID 35 (V): -0.483 -0.094 -0.532 0.155 -1.012 -0.181 RESID 36 (V): 2.960 -0.146 0.071 0.369 1.181 0.345 RESID 37 (R): 1.286 0.144 -0.278 0.337 -0.396 0.028 RESID 38 (V): -1.975 0.327 -2.637 -1.655 -0.803 0.317 RESID 39 (K): -1.614 0.128 0.874 0.130 0.858 -0.355 RESID 40 (V): 4.489 0.526 -1.597 -0.469 -1.475 1.533 RESID 41 (S): -1.308 0.069 0.962 -1.162 0.895 0.547 RESID 42 (L): 0.384 0.503 2.301 1.029 -0.141 0.049 RESID 44 (N): -1.387 -0.032 -0.661 -0.153 -0.948 0.333 RESID 45 (Q): 2.877 -0.319 1.423 -0.376 -0.175 -0.066 RESID 46 (E): 0.465 0.804 0.024 0.453 1.309 0.023 RESID 47 (A): 2.239 0.373 -0.305 -0.919 0.383 0.254 RESID 48 (V): -0.987 0.009 1.488 1.231 -1.369 -0.036 RESID 49 (I): 1.007 0.363 -0.212 -0.058 0.440 0.036 RESID 50 (T): 1.103 0.727 0.643 -0.756 -0.607 0.155 RESID 51 (Y): 2.157 0.636 -1.093 -0.289 0.972 0.488 RESID 52 (Q): 2.342 0.410 1.278 0.853 ----- 0.531 RESID 53 (P): ----- ----- ----- -0.671 0.257 ----- RESID 54 (Y): -2.995 -0.064 0.503 -0.262 -1.133 0.052 RESID 55 (L): -0.005 -0.004 -1.088 0.002 2.501 0.670 RESID 56 (I): 4.430 0.023 -3.676 2.411 -1.096 0.306 RESID 57 (Q): -5.009 0.113 0.981 -2.115 0.552 -0.788 RESID 58 (P): ----- ----- ----- 0.374 -0.034 ----- RESID 59 (E): -1.676 -0.377 -0.933 1.117 -0.392 0.920 RESID 60 (D): -1.930 -0.198 0.217 0.038 0.205 -1.262 RESID 61 (L): 1.851 -0.488 -1.332 0.650 0.379 -0.321 RESID 62 (R): -2.029 0.853 -0.191 0.543 -0.350 0.035 RESID 63 (D): 2.862 -0.028 -0.193 0.202 -1.497 0.078 RESID 64 (H): 0.966 -0.010 1.486 1.182 0.461 0.919 RESID 65 (V): 1.378 0.009 ----- 0.988 0.634 -0.172 RESID 66 (N): 3.473 0.643 3.323 -0.132 -0.470 0.626 RESID 67 (D): 0.029 -0.050 -0.069 0.339 0.345 0.632 RESID 68 (M): -0.988 -0.232 -1.373 1.208 1.004 0.060 RESID 69 (G): -2.938 ----- -0.220 -0.682 ----- -0.208 RESID 70 (F): -0.050 0.100 -3.168 0.004 0.356 -0.979 RESID 71 (E): -1.110 0.325 -0.365 0.469 0.719 -0.835 RESID 72 (A): 7.722 1.607 -0.166 -3.151 2.977 1.845 RESID 73 (A): -3.523 -0.070 0.408 0.536 0.496 0.651 RESID 74 (I): 1.538 0.181 -0.983 0.709 0.980 0.338 RESID 75 (K): 2.761 0.600 -1.232 -2.314 0.672 0.484 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 68 Average Difference: -0.705 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 71 Average Difference: -0.168 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.300 ppm Count: 66 Average Difference: 0.066 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 70 Average Difference: 0.023 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 62 Average Difference: -0.313 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 68 Average Difference: -0.204 +/- 0.585 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 117.524 3.721 RESID 4 (M): HA 4.302 4.302 4.830 -0.528 RESID 4 (M): C 175.828 175.828 175.318 0.510 RESID 4 (M): CA 56.414 56.414 54.726 1.688 RESID 4 (M): CB 32.361 32.361 34.303 -1.942 RESID 4 (M): H 8.363 8.363 8.127 0.236 RESID 5 (Q): N 121.670 121.670 118.265 3.405 RESID 5 (Q): HA 4.250 4.250 4.282 -0.032 RESID 5 (Q): C 175.245 175.245 175.552 -0.307 RESID 5 (Q): CA 56.500 56.500 56.516 -0.016 RESID 5 (Q): CB 29.319 29.319 29.442 -0.123 RESID 5 (Q): H 8.266 8.266 8.563 -0.297 RESID 6 (E): N 120.500 120.500 119.401 1.099 RESID 6 (E): HA 4.777 4.777 4.234 0.543 RESID 6 (E): C 174.619 174.619 175.017 -0.398 RESID 6 (E): CA 55.039 55.039 55.302 -0.263 RESID 6 (E): CB 32.664 32.664 30.556 2.108 RESID 6 (E): H 8.238 8.238 7.670 0.568 RESID 7 (A): N 125.790 125.790 126.602 -0.812 RESID 7 (A): HA 4.562 4.562 4.749 -0.187 RESID 7 (A): C 173.633 173.633 175.624 -1.991 RESID 7 (A): CA 50.270 50.270 50.848 -0.578 RESID 7 (A): CB 22.412 22.412 21.055 1.357 RESID 7 (A): H 8.838 8.838 8.293 0.545 RESID 8 (V): N 117.770 117.770 121.240 -3.470 RESID 8 (V): HA 5.366 5.366 5.183 0.183 RESID 8 (V): C 176.717 176.717 175.314 1.403 RESID 8 (V): CA 60.582 60.582 60.762 -0.180 RESID 8 (V): CB 34.923 34.923 34.591 0.332 RESID 8 (V): H 8.340 8.340 8.405 -0.065 RESID 9 (V): N 128.140 128.140 126.429 1.711 RESID 9 (V): HA 4.825 4.825 4.502 0.323 RESID 9 (V): C 170.910 170.910 174.239 -3.329 RESID 9 (V): CA 59.121 59.121 60.074 -0.953 RESID 9 (V): CB 34.879 34.879 34.590 0.289 RESID 9 (V): H 9.560 9.560 9.322 0.238 RESID 10 (K): N 126.441 126.441 126.771 -0.330 RESID 10 (K): HA 5.396 5.396 5.380 0.016 RESID 10 (K): C 175.078 175.078 175.558 -0.480 RESID 10 (K): CA 54.395 54.395 55.060 -0.665 RESID 10 (K): CB 34.184 34.184 33.881 0.303 RESID 10 (K): H 8.821 8.821 8.439 0.382 RESID 11 (L): N 119.930 119.930 122.813 -2.883 RESID 11 (L): HA 5.371 5.371 4.673 0.698 RESID 11 (L): C 177.801 177.801 175.488 2.313 RESID 11 (L): CA 51.903 51.903 53.327 -1.424 RESID 11 (L): CB 43.914 43.914 45.907 -1.992 RESID 11 (L): H 9.277 9.277 9.041 0.236 RESID 12 (R): N 125.200 125.200 120.462 4.738 RESID 12 (R): HA 4.904 4.904 4.653 0.251 RESID 12 (R): C 175.773 175.773 175.320 0.453 RESID 12 (R): CA 55.641 55.641 53.940 1.701 RESID 12 (R): CB 31.013 31.013 31.254 -0.241 RESID 12 (R): H 9.300 9.300 8.749 0.551 RESID 13 (V): N 126.780 126.780 125.100 1.680 RESID 13 (V): HA 4.511 4.511 4.465 0.046 RESID 13 (V): C 174.564 174.564 175.655 -1.091 RESID 13 (V): CA 61.785 61.785 62.537 -0.752 RESID 13 (V): CB 33.706 33.706 32.713 0.993 RESID 13 (V): H 8.110 8.110 8.302 -0.192 RESID 14 (E): N 126.510 126.510 126.146 0.364 RESID 14 (E): HA 4.665 4.665 4.378 0.287 RESID 14 (E): C 176.426 176.426 176.882 -0.456 RESID 14 (E): CA 55.383 55.383 56.182 -0.799 RESID 14 (E): CB 31.621 31.621 30.523 1.098 RESID 14 (E): H 9.100 9.100 8.259 0.841 RESID 15 (G): N 108.020 108.020 107.702 0.318 RESID 15 (G): C 175.884 175.884 175.263 0.621 RESID 15 (G): CA 44.900 44.900 45.037 -0.137 RESID 15 (G): H 8.680 8.680 8.523 0.157 RESID 16 (M): N 120.590 120.590 120.543 0.047 RESID 16 (M): HA 4.880 4.880 4.094 0.786 RESID 16 (M): C 177.342 177.342 176.468 0.874 RESID 16 (M): CA 56.672 56.672 55.215 1.457 RESID 16 (M): H 9.033 9.033 8.247 0.786 RESID 17 (T): N 123.321 123.321 113.187 10.134 RESID 17 (T): C 176.231 176.231 175.078 1.153 RESID 17 (T): CA 57.114 57.114 64.083 -6.969 RESID 17 (T): H 8.591 8.591 7.989 0.602 RESID 18 (C): N 120.560 120.560 119.825 0.735 RESID 18 (C): HA 5.060 5.060 4.076 0.984 RESID 18 (C): C 174.467 174.467 176.175 -1.708 RESID 18 (C): CA 57.500 57.500 60.018 -2.518 RESID 18 (C): CB 30.996 30.996 28.761 2.235 RESID 18 (C): H 8.809 8.809 7.601 1.208 RESID 20 (S): N 123.434 123.434 111.831 11.603 RESID 20 (S): HA 4.461 4.461 4.517 -0.056 RESID 20 (S): C 177.009 177.009 174.428 2.581 RESID 20 (S): CA 62.214 62.214 57.624 4.590 RESID 20 (S): H 8.297 8.297 8.114 0.183 RESID 21 (C): N 125.740 125.740 122.490 3.250 RESID 21 (C): HA 4.060 4.060 4.336 -0.276 RESID 21 (C): C 177.495 177.495 176.712 0.783 RESID 21 (C): CA 63.546 63.546 60.919 2.627 RESID 21 (C): CB 28.800 28.800 26.810 1.990 RESID 21 (C): H 7.861 7.861 8.870 -1.009 RESID 22 (V): N 118.130 118.130 120.898 -2.768 RESID 22 (V): HA 3.210 3.210 3.490 -0.280 RESID 22 (V): C 177.843 177.843 177.804 0.039 RESID 22 (V): CA 66.425 66.425 66.344 0.081 RESID 22 (V): CB 31.534 31.534 30.874 0.660 RESID 22 (V): H 6.860 6.860 8.138 -1.278 RESID 23 (S): N 112.820 112.820 114.763 -1.943 RESID 23 (S): HA 4.220 4.220 4.061 0.159 RESID 23 (S): C 178.162 178.162 176.748 1.414 RESID 23 (S): CA 61.398 61.398 61.773 -0.375 RESID 23 (S): CB 62.550 62.550 62.708 -0.158 RESID 23 (S): H 8.341 8.341 7.735 0.606 RESID 24 (S): N 119.341 119.341 116.889 2.452 RESID 24 (S): HA 4.859 4.859 4.271 0.588 RESID 24 (S): C 176.856 176.856 176.402 0.454 RESID 24 (S): CA 61.570 61.570 61.128 0.442 RESID 24 (S): CB 62.506 62.506 63.265 -0.759 RESID 24 (S): H 8.286 8.286 7.945 0.341 RESID 25 (I): N 122.340 122.340 121.838 0.502 RESID 25 (I): HA 3.592 3.592 3.896 -0.304 RESID 25 (I): C 177.912 177.912 177.881 0.031 RESID 25 (I): CA 66.038 66.038 64.222 1.816 RESID 25 (I): CB 38.485 38.485 37.652 0.833 RESID 25 (I): H 8.057 8.057 7.268 0.789 RESID 26 (E): N 117.081 117.081 119.462 -2.381 RESID 26 (E): HA 3.555 3.555 4.054 -0.499 RESID 26 (E): C 178.523 178.523 179.164 -0.641 RESID 26 (E): CA 60.625 60.625 59.162 1.463 RESID 26 (E): CB 29.821 29.821 29.408 0.413 RESID 26 (E): H 8.504 8.504 7.839 0.665 RESID 27 (G): N 102.731 102.731 107.148 -4.417 RESID 27 (G): C 175.925 175.925 176.207 -0.282 RESID 27 (G): CA 46.833 46.833 46.722 0.111 RESID 27 (G): H 8.231 8.231 7.730 0.501 RESID 28 (K): N 119.316 119.316 120.943 -1.627 RESID 28 (K): HA 4.110 4.110 4.133 -0.023 RESID 28 (K): CA 59.029 59.029 58.674 0.355 RESID 28 (K): CB 32.916 32.916 32.033 0.883 RESID 28 (K): H 7.640 7.640 7.384 0.256 RESID 29 (V): N 118.845 118.845 117.752 1.093 RESID 29 (V): HA 3.450 3.450 3.752 -0.302 RESID 29 (V): C 177.259 177.259 178.127 -0.868 RESID 29 (V): CA 65.737 65.737 66.180 -0.443 RESID 29 (V): CB 31.317 31.317 31.197 0.120 RESID 29 (V): H 8.577 8.577 7.647 0.930 RESID 30 (R): N 115.480 115.480 117.147 -1.667 RESID 30 (R): HA 3.820 3.820 4.093 -0.273 RESID 30 (R): C 176.717 176.717 177.267 -0.550 RESID 30 (R): CA 58.648 58.648 58.441 0.207 RESID 30 (R): CB 30.101 30.101 30.112 -0.011 RESID 30 (R): H 8.083 8.083 7.610 0.473 RESID 31 (K): N 114.395 114.395 116.178 -1.783 RESID 31 (K): HA 4.191 4.191 4.261 -0.070 RESID 31 (K): C 176.870 176.870 177.116 -0.246 RESID 31 (K): CA 56.242 56.242 55.788 0.454 RESID 31 (K): CB 32.924 32.924 33.039 -0.115 RESID 31 (K): H 6.757 6.757 7.758 -1.001 RESID 32 (L): N 121.290 121.290 121.345 -0.055 RESID 32 (L): HA 4.095 4.095 4.164 -0.069 RESID 32 (L): C 177.398 177.398 177.306 0.092 RESID 32 (L): CA 54.653 54.653 54.375 0.278 RESID 32 (L): CB 41.308 41.308 42.180 -0.872 RESID 32 (L): H 7.386 7.386 7.724 -0.338 RESID 33 (Q): N 124.330 124.330 122.744 1.586 RESID 33 (Q): HA 4.090 4.090 4.256 -0.166 RESID 33 (Q): C 175.661 175.661 176.543 -0.882 RESID 33 (Q): CA 56.895 56.895 57.175 -0.280 RESID 33 (Q): CB 28.077 28.077 28.792 -0.715 RESID 33 (Q): H 8.650 8.650 8.497 0.153 RESID 34 (G): N 109.990 109.990 107.615 2.375 RESID 34 (G): C 173.911 173.911 175.110 -1.199 RESID 34 (G): CA 45.544 45.544 44.779 0.765 RESID 34 (G): H 8.759 8.759 7.878 0.881 RESID 35 (V): N 119.540 119.540 121.567 -2.027 RESID 35 (V): HA 3.850 3.850 3.978 -0.128 RESID 35 (V): C 175.759 175.759 176.224 -0.465 RESID 35 (V): CA 63.803 63.803 63.894 -0.091 RESID 35 (V): CB 31.426 31.426 32.548 -1.122 RESID 35 (V): H 7.600 7.600 7.982 -0.382 RESID 36 (V): N 130.030 130.030 126.346 3.684 RESID 36 (V): HA 3.912 3.912 4.093 -0.181 RESID 36 (V): C 176.023 176.023 175.434 0.589 RESID 36 (V): CA 64.200 64.200 64.410 -0.210 RESID 36 (V): CB 33.680 33.680 32.753 0.927 RESID 36 (V): H 9.141 9.141 9.056 0.085 RESID 37 (R): N 116.750 116.750 114.854 1.896 RESID 37 (R): HA 4.641 4.641 4.549 0.092 RESID 37 (R): C 173.230 173.230 173.412 -0.182 RESID 37 (R): CA 55.581 55.581 55.110 0.471 RESID 37 (R): CB 33.937 33.937 34.486 -0.549 RESID 37 (R): H 7.859 7.859 7.557 0.302 RESID 38 (V): N 119.900 119.900 121.119 -1.219 RESID 38 (V): HA 4.979 4.979 4.675 0.304 RESID 38 (V): C 171.841 171.841 174.748 -2.907 RESID 38 (V): CA 59.637 59.637 60.256 -0.619 RESID 38 (V): CB 33.359 33.359 33.571 -0.211 RESID 38 (V): H 8.785 8.785 8.511 0.274 RESID 39 (K): N 126.750 126.750 129.325 -2.575 RESID 39 (K): HA 4.810 4.810 4.496 0.314 RESID 39 (K): C 175.634 175.634 175.715 -0.081 RESID 39 (K): CA 54.438 54.438 55.028 -0.590 RESID 39 (K): CB 35.357 35.357 33.104 2.253 RESID 39 (K): H 8.360 8.360 8.280 0.080 RESID 40 (V): N 131.410 131.410 121.514 9.896 RESID 40 (V): HA 4.787 4.787 3.901 0.886 RESID 40 (V): C 173.522 173.522 175.111 -1.589 RESID 40 (V): CA 60.968 60.968 64.025 -3.057 RESID 40 (V): CB 32.403 32.403 31.973 0.430 RESID 40 (V): H 10.183 10.183 7.982 2.201 RESID 41 (S): N 120.470 120.470 123.010 -2.540 RESID 41 (S): HA 4.852 4.852 4.753 0.099 RESID 41 (S): C 175.217 175.217 174.827 0.390 RESID 41 (S): CA 55.039 55.039 55.839 -0.799 RESID 41 (S): CB 64.710 64.710 63.717 0.993 RESID 41 (S): H 8.868 8.868 8.269 0.599 RESID 42 (L): N 130.390 130.390 127.989 2.401 RESID 42 (L): HA 4.810 4.810 4.407 0.403 RESID 42 (L): C 179.982 179.982 177.141 2.841 RESID 42 (L): CA 57.875 57.875 56.666 1.209 RESID 42 (L): CB 42.030 42.030 40.862 1.168 RESID 42 (L): H 8.998 8.998 8.888 0.110 RESID 44 (N): N 116.079 116.079 118.367 -2.288 RESID 44 (N): HA 4.844 4.844 4.837 0.007 RESID 44 (N): C 173.786 173.786 173.987 -0.201 RESID 44 (N): CA 52.290 52.290 52.868 -0.578 RESID 44 (N): CB 38.180 38.180 38.771 -0.591 RESID 44 (N): H 7.812 7.812 7.472 0.340 RESID 45 (Q): N 117.658 117.658 114.371 3.287 RESID 45 (Q): HA 3.601 3.601 3.922 -0.321 RESID 45 (Q): C 175.314 175.314 173.951 1.363 RESID 45 (Q): CA 56.930 56.930 56.867 0.063 RESID 45 (Q): CB 26.061 26.061 26.723 -0.662 RESID 45 (Q): H 7.679 7.679 7.511 0.168 RESID 46 (E): N 116.510 116.510 116.713 -0.203 RESID 46 (E): HA 5.694 5.694 4.922 0.772 RESID 46 (E): C 173.869 173.869 173.840 0.029 RESID 46 (E): CA 54.395 54.395 53.965 0.430 RESID 46 (E): CB 35.531 35.531 34.199 1.332 RESID 46 (E): H 7.780 7.780 7.888 -0.108 RESID 47 (A): N 124.870 124.870 124.720 0.150 RESID 47 (A): HA 5.107 5.107 4.754 0.353 RESID 47 (A): C 174.758 174.758 175.048 -0.290 RESID 47 (A): CA 49.798 49.798 50.656 -0.858 RESID 47 (A): CB 22.076 22.076 20.872 1.204 RESID 47 (A): H 9.170 9.170 8.823 0.347 RESID 48 (V): N 123.890 123.890 125.314 -1.424 RESID 48 (V): HA 4.572 4.572 4.648 -0.076 RESID 48 (V): C 176.217 176.217 174.955 1.262 RESID 48 (V): CA 62.644 62.644 61.197 1.447 RESID 48 (V): CB 32.533 32.533 33.732 -1.199 RESID 48 (V): H 8.930 8.930 8.745 0.185 RESID 49 (I): N 129.890 129.890 129.854 0.036 RESID 49 (I): HA 4.840 4.840 4.508 0.332 RESID 49 (I): C 174.619 174.619 175.012 -0.393 RESID 49 (I): CA 60.410 60.410 60.324 0.086 RESID 49 (I): CB 40.917 40.917 40.091 0.826 RESID 49 (I): H 9.340 9.340 9.345 -0.005 RESID 50 (T): N 125.910 125.910 124.672 1.238 RESID 50 (T): HA 5.486 5.486 4.867 0.619 RESID 50 (T): C 174.286 174.286 174.085 0.201 RESID 50 (T): CA 61.871 61.871 61.402 0.469 RESID 50 (T): CB 68.762 68.762 68.982 -0.220 RESID 50 (T): H 9.225 9.225 8.540 0.685 RESID 51 (Y): N 127.720 127.720 125.721 1.999 RESID 51 (Y): HA 5.665 5.665 5.090 0.575 RESID 51 (Y): C 171.758 171.758 172.853 -1.095 RESID 51 (Y): CA 55.125 55.125 55.523 -0.398 RESID 51 (Y): CB 41.544 41.544 40.669 0.875 RESID 51 (Y): H 9.846 9.846 9.592 0.254 RESID 52 (Q): N 120.470 120.470 117.628 2.842 RESID 52 (Q): HA 5.023 5.023 4.586 0.437 RESID 52 (Q): C 175.286 175.286 174.029 1.257 RESID 52 (Q): CA 51.989 51.989 51.835 0.154 RESID 52 (Q): H 9.072 9.072 8.422 0.650 RESID 53 (P): CA 63.718 63.718 64.801 -1.083 RESID 53 (P): CB 32.403 32.403 31.974 0.429 RESID 54 (Y): N 114.650 114.650 116.687 -2.037 RESID 54 (Y): HA 4.401 4.401 4.473 -0.072 RESID 54 (Y): C 175.689 175.689 175.261 0.428 RESID 54 (Y): CA 58.734 58.734 59.078 -0.344 RESID 54 (Y): CB 37.572 37.572 39.079 -1.507 RESID 54 (Y): H 8.158 8.158 8.291 -0.133 RESID 55 (L): N 117.788 117.788 117.908 -0.120 RESID 55 (L): HA 4.412 4.412 4.405 0.007 RESID 55 (L): C 175.786 175.786 176.851 -1.065 RESID 55 (L): CA 55.039 55.039 54.929 0.110 RESID 55 (L): CB 45.869 45.869 43.353 2.516 RESID 55 (L): H 7.968 7.968 7.298 0.670 RESID 56 (I): N 121.565 121.565 117.312 4.253 RESID 56 (I): HA 4.421 4.421 4.362 0.059 RESID 56 (I): C 170.396 170.396 174.194 -3.798 RESID 56 (I): CA 61.355 61.355 59.033 2.322 RESID 56 (I): CB 40.787 40.787 41.602 -0.815 RESID 56 (I): H 8.211 8.211 7.800 0.411 RESID 57 (Q): N 119.400 119.400 124.719 -5.319 RESID 57 (Q): HA 4.993 4.993 4.829 0.164 RESID 57 (Q): C 175.911 175.911 174.984 0.927 RESID 57 (Q): CA 52.247 52.247 54.554 -2.307 RESID 57 (Q): CB 29.884 29.884 29.379 0.505 RESID 57 (Q): H 7.953 7.953 8.706 -0.753 RESID 58 (P): CA 66.080 66.080 65.659 0.421 RESID 58 (P): CB 31.800 31.800 31.859 -0.059 RESID 59 (E): N 116.700 116.700 118.309 -1.609 RESID 59 (E): HA 3.577 3.577 3.985 -0.408 RESID 59 (E): C 177.634 177.634 178.116 -0.482 RESID 59 (E): CA 61.355 61.355 59.880 1.474 RESID 59 (E): CB 28.407 28.407 29.043 -0.636 RESID 59 (E): H 9.588 9.588 8.553 1.035 RESID 60 (D): N 116.670 116.670 118.098 -1.428 RESID 60 (D): HA 4.271 4.271 4.436 -0.165 RESID 60 (D): C 178.898 178.898 178.707 0.191 RESID 60 (D): CA 56.887 56.887 56.783 0.104 RESID 60 (D): CB 40.726 40.726 40.533 0.193 RESID 60 (D): H 6.994 6.994 8.315 -1.321 RESID 61 (L): N 120.023 120.023 117.312 2.711 RESID 61 (L): HA 3.759 3.759 4.209 -0.450 RESID 61 (L): C 177.009 177.009 177.959 -0.950 RESID 61 (L): CA 58.219 58.219 57.407 0.812 RESID 61 (L): CB 41.565 41.565 41.383 0.182 RESID 61 (L): H 7.220 7.220 7.438 -0.218 RESID 62 (R): N 117.758 117.758 119.106 -1.348 RESID 62 (R): HA 4.710 4.710 3.901 0.809 RESID 62 (R): C 177.676 177.676 178.003 -0.327 RESID 62 (R): CA 59.422 59.422 59.373 0.049 RESID 62 (R): CB 28.971 28.971 29.684 -0.713 RESID 62 (R): H 8.034 8.034 7.326 0.708 RESID 63 (D): N 119.490 119.490 117.725 1.765 RESID 63 (D): HA 4.388 4.388 4.394 -0.006 RESID 63 (D): C 178.190 178.190 178.145 0.045 RESID 63 (D): CA 57.660 57.660 56.984 0.676 RESID 63 (D): CB 39.093 39.093 40.914 -1.821 RESID 63 (D): H 8.187 8.187 7.737 0.450 RESID 64 (H): N 119.289 119.289 118.811 0.478 RESID 64 (H): HA 4.359 4.359 4.273 0.086 RESID 64 (H): C 178.607 178.607 177.759 0.848 RESID 64 (H): CA 60.324 60.324 58.870 1.454 RESID 64 (H): CB 30.400 30.400 29.443 0.957 RESID 64 (H): H 8.250 8.250 7.570 0.680 RESID 65 (V): N 119.590 119.590 119.296 0.294 RESID 65 (V): HA 3.722 3.722 3.308 0.414 RESID 65 (V): CA 66.940 66.940 66.108 0.832 RESID 65 (V): CB 31.813 31.813 31.485 0.328 RESID 65 (V): H 7.638 7.638 7.574 0.064 RESID 66 (N): N 121.680 121.680 116.712 4.968 RESID 66 (N): HA 5.150 5.150 4.722 0.428 RESID 66 (N): C 180.454 180.454 177.126 3.328 RESID 66 (N): CA 55.683 55.683 55.748 -0.065 RESID 66 (N): CB 37.986 37.986 38.447 -0.461 RESID 66 (N): H 8.461 8.461 7.980 0.481 RESID 67 (D): N 120.750 120.750 121.359 -0.609 RESID 67 (D): HA 4.440 4.440 4.519 -0.079 RESID 67 (D): C 177.537 177.537 177.556 -0.019 RESID 67 (D): CA 56.628 56.628 56.448 0.180 RESID 67 (D): CB 40.483 40.483 40.821 -0.338 RESID 67 (D): H 8.385 8.385 7.797 0.588 RESID 68 (M): N 116.510 116.510 115.716 0.794 RESID 68 (M): HA 4.287 4.287 4.417 -0.130 RESID 68 (M): C 176.064 176.064 177.109 -1.045 RESID 68 (M): CA 56.672 56.672 55.041 1.631 RESID 68 (M): CB 33.933 33.933 32.648 1.285 RESID 68 (M): H 7.680 7.680 7.637 0.043 RESID 69 (G): N 105.290 105.290 105.425 -0.135 RESID 69 (G): C 173.640 173.640 174.671 -1.031 RESID 69 (G): CA 44.756 44.756 45.099 -0.343 RESID 69 (G): H 8.049 8.049 7.777 0.272 RESID 70 (F): N 118.850 118.850 120.806 -1.956 RESID 70 (F): HA 4.736 4.736 4.659 0.077 RESID 70 (F): C 172.772 172.772 174.921 -2.149 RESID 70 (F): CA 56.859 56.859 56.851 0.008 RESID 70 (F): CB 40.570 40.570 40.677 -0.107 RESID 70 (F): H 6.689 6.689 7.940 -1.251 RESID 71 (E): N 118.550 118.550 119.283 -0.733 RESID 71 (E): HA 4.710 4.710 4.595 0.115 RESID 71 (E): C 175.370 175.370 175.105 0.265 RESID 71 (E): CA 55.899 55.899 55.182 0.717 RESID 71 (E): CB 30.709 30.709 31.067 -0.358 RESID 71 (E): H 8.030 8.030 8.779 -0.749 RESID 72 (A): N 129.745 129.745 127.413 2.332 RESID 72 (A): HA 5.916 5.916 5.406 0.510 RESID 72 (A): C 176.245 176.245 175.962 0.283 RESID 72 (A): CA 49.669 49.669 50.596 -0.928 RESID 72 (A): CB 22.495 22.495 21.500 0.995 RESID 72 (A): H 9.580 9.580 8.588 0.992 RESID 73 (A): N 121.581 121.581 125.340 -3.759 RESID 73 (A): HA 4.521 4.521 4.829 -0.308 RESID 73 (A): C 176.162 176.162 176.447 -0.285 RESID 73 (A): CA 50.743 50.743 50.418 0.325 RESID 73 (A): CB 22.629 22.629 22.172 0.457 RESID 73 (A): H 8.633 8.633 8.648 -0.015 RESID 74 (I): N 123.360 123.360 123.186 0.174 RESID 74 (I): HA 3.994 3.994 3.747 0.247 RESID 74 (I): C 176.217 176.217 176.936 -0.719 RESID 74 (I): CA 63.331 63.331 62.649 0.682 RESID 74 (I): CB 38.311 38.311 37.123 1.188 RESID 74 (I): H 8.962 8.962 8.644 0.318 RESID 75 (K): N 130.310 130.310 126.887 3.423 RESID 75 (K): HA 4.553 4.553 3.970 0.583 RESID 75 (K): C 175.217 175.217 176.914 -1.697 RESID 75 (K): CA 56.457 56.457 58.776 -2.319 RESID 75 (K): CB 33.272 33.272 32.968 0.304 RESID 75 (K): H 8.842 8.842 8.626 0.216 N HA C CA CB H RESID 5 (Q): 3.405 -0.032 -0.307 -0.016 -0.123 -0.297 RESID 6 (E): 1.099 0.543 -0.398 -0.263 2.108 0.568 RESID 7 (A): -0.812 -0.187 -1.991 -0.578 1.357 0.545 RESID 8 (V): -3.470 0.183 1.403 -0.180 0.332 -0.065 RESID 9 (V): 1.711 0.323 -3.329 -0.953 0.289 0.238 RESID 10 (K): -0.330 0.016 -0.480 -0.665 0.303 0.382 RESID 11 (L): -2.883 0.698 2.313 -1.424 -1.992 0.236 RESID 12 (R): 4.738 0.251 0.453 1.701 -0.241 0.551 RESID 13 (V): 1.680 0.046 -1.091 -0.752 0.993 -0.192 RESID 14 (E): 0.364 0.287 -0.456 -0.799 1.098 0.841 RESID 15 (G): 0.318 ----- 0.621 -0.137 ----- 0.157 RESID 16 (M): 0.047 0.786 0.874 1.457 ----- 0.786 RESID 17 (T): 10.134 ----- 1.153 -6.969 ----- 0.602 RESID 18 (C): 0.735 0.984 -1.708 -2.518 2.235 1.208 RESID 20 (S): 11.603 -0.056 2.581 4.590 ----- 0.183 RESID 21 (C): 3.250 -0.276 0.783 2.627 1.990 -1.009 RESID 22 (V): -2.768 -0.280 0.039 0.081 0.660 -1.278 RESID 23 (S): -1.943 0.159 1.414 -0.375 -0.158 0.606 RESID 24 (S): 2.452 0.588 0.454 0.442 -0.759 0.341 RESID 25 (I): 0.502 -0.304 0.031 1.816 0.833 0.789 RESID 26 (E): -2.381 -0.499 -0.641 1.463 0.413 0.665 RESID 27 (G): -4.417 ----- -0.282 0.111 ----- 0.501 RESID 28 (K): -1.627 -0.023 ----- 0.355 0.883 0.256 RESID 29 (V): 1.093 -0.302 -0.868 -0.443 0.120 0.930 RESID 30 (R): -1.667 -0.273 -0.550 0.207 -0.011 0.473 RESID 31 (K): -1.783 -0.070 -0.246 0.454 -0.115 -1.001 RESID 32 (L): -0.055 -0.069 0.092 0.278 -0.872 -0.338 RESID 33 (Q): 1.586 -0.166 -0.882 -0.280 -0.715 0.153 RESID 34 (G): 2.375 ----- -1.199 0.765 ----- 0.881 RESID 35 (V): -2.027 -0.128 -0.465 -0.091 -1.122 -0.382 RESID 36 (V): 3.684 -0.181 0.589 -0.210 0.927 0.085 RESID 37 (R): 1.896 0.092 -0.182 0.471 -0.549 0.302 RESID 38 (V): -1.219 0.304 -2.907 -0.619 -0.211 0.274 RESID 39 (K): -2.575 0.314 -0.081 -0.590 2.253 0.080 RESID 40 (V): 9.896 0.886 -1.589 -3.057 0.430 2.201 RESID 41 (S): -2.540 0.099 0.390 -0.799 0.993 0.599 RESID 42 (L): 2.401 0.403 2.841 1.209 1.168 0.110 RESID 44 (N): -2.288 0.007 -0.201 -0.578 -0.591 0.340 RESID 45 (Q): 3.287 -0.321 1.363 0.063 -0.662 0.168 RESID 46 (E): -0.203 0.772 0.029 0.430 1.332 -0.108 RESID 47 (A): 0.150 0.353 -0.290 -0.858 1.204 0.347 RESID 48 (V): -1.424 -0.076 1.262 1.447 -1.199 0.185 RESID 49 (I): 0.036 0.332 -0.393 0.086 0.826 -0.005 RESID 50 (T): 1.238 0.619 0.201 0.469 -0.220 0.685 RESID 51 (Y): 1.999 0.575 -1.095 -0.398 0.875 0.254 RESID 52 (Q): 2.842 0.437 1.257 0.154 ----- 0.650 RESID 53 (P): ----- ----- ----- -1.083 0.429 ----- RESID 54 (Y): -2.037 -0.072 0.428 -0.344 -1.507 -0.133 RESID 55 (L): -0.120 0.007 -1.065 0.110 2.516 0.670 RESID 56 (I): 4.253 0.059 -3.798 2.322 -0.815 0.411 RESID 57 (Q): -5.319 0.164 0.927 -2.307 0.505 -0.753 RESID 58 (P): ----- ----- ----- 0.421 -0.059 ----- RESID 59 (E): -1.609 -0.408 -0.482 1.474 -0.636 1.035 RESID 60 (D): -1.428 -0.165 0.191 0.104 0.193 -1.321 RESID 61 (L): 2.711 -0.450 -0.950 0.812 0.182 -0.218 RESID 62 (R): -1.348 0.809 -0.327 0.049 -0.713 0.708 RESID 63 (D): 1.765 -0.006 0.045 0.676 -1.821 0.450 RESID 64 (H): 0.478 0.086 0.848 1.454 0.957 0.680 RESID 65 (V): 0.294 0.414 ----- 0.832 0.328 0.064 RESID 66 (N): 4.968 0.428 3.328 -0.065 -0.461 0.481 RESID 67 (D): -0.609 -0.079 -0.019 0.180 -0.338 0.588 RESID 68 (M): 0.794 -0.130 -1.045 1.631 1.285 0.043 RESID 69 (G): -0.135 ----- -1.031 -0.343 ----- 0.272 RESID 70 (F): -1.956 0.077 -2.149 0.008 -0.107 -1.251 RESID 71 (E): -0.733 0.115 0.265 0.717 -0.358 -0.749 RESID 72 (A): 2.332 0.510 0.283 -0.928 0.995 0.992 RESID 73 (A): -3.759 -0.308 -0.285 0.325 0.457 -0.015 RESID 74 (I): 0.174 0.247 -0.719 0.682 1.188 0.318 RESID 75 (K): 3.423 0.583 -1.697 -2.319 0.304 0.216 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 68 Average Difference: -0.647 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 71 Average Difference: -0.122 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.290 ppm Count: 66 Average Difference: 0.125 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 70 Average Difference: -0.046 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 62 Average Difference: -0.236 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 68 Average Difference: -0.239 +/- 0.601 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 121.584 -0.339 RESID 4 (M): HA 4.302 4.302 4.601 -0.299 RESID 4 (M): C 175.828 175.828 176.502 -0.674 RESID 4 (M): CA 56.414 56.414 55.551 0.863 RESID 4 (M): CB 32.361 32.361 33.125 -0.764 RESID 4 (M): H 8.363 8.363 8.272 0.091 RESID 5 (Q): N 121.670 121.670 122.620 -0.950 RESID 5 (Q): HA 4.250 4.250 4.341 -0.091 RESID 5 (Q): C 175.245 175.245 175.899 -0.654 RESID 5 (Q): CA 56.500 56.500 55.602 0.898 RESID 5 (Q): CB 29.319 29.319 29.393 -0.074 RESID 5 (Q): H 8.266 8.266 8.678 -0.412 RESID 6 (E): N 120.500 120.500 119.793 0.707 RESID 6 (E): HA 4.777 4.777 3.985 0.792 RESID 6 (E): C 174.619 174.619 175.543 -0.924 RESID 6 (E): CA 55.039 55.039 56.523 -1.484 RESID 6 (E): CB 32.664 32.664 29.654 3.010 RESID 6 (E): H 8.238 8.238 8.031 0.207 RESID 7 (A): N 125.790 125.790 125.938 -0.148 RESID 7 (A): HA 4.562 4.562 4.742 -0.180 RESID 7 (A): C 173.633 173.633 175.270 -1.637 RESID 7 (A): CA 50.270 50.270 50.781 -0.511 RESID 7 (A): CB 22.412 22.412 22.002 0.410 RESID 7 (A): H 8.838 8.838 8.041 0.797 RESID 8 (V): N 117.770 117.770 123.355 -5.585 RESID 8 (V): HA 5.366 5.366 4.958 0.408 RESID 8 (V): C 176.717 176.717 174.838 1.879 RESID 8 (V): CA 60.582 60.582 60.291 0.291 RESID 8 (V): CB 34.923 34.923 35.142 -0.219 RESID 8 (V): H 8.340 8.340 8.504 -0.164 RESID 9 (V): N 128.140 128.140 124.172 3.968 RESID 9 (V): HA 4.825 4.825 4.689 0.136 RESID 9 (V): C 170.910 170.910 173.535 -2.625 RESID 9 (V): CA 59.121 59.121 59.607 -0.486 RESID 9 (V): CB 34.879 34.879 35.230 -0.351 RESID 9 (V): H 9.560 9.560 8.332 1.228 RESID 10 (K): N 126.441 126.441 122.283 4.158 RESID 10 (K): HA 5.396 5.396 4.897 0.499 RESID 10 (K): C 175.078 175.078 175.119 -0.041 RESID 10 (K): CA 54.395 54.395 54.498 -0.103 RESID 10 (K): CB 34.184 34.184 33.703 0.481 RESID 10 (K): H 8.821 8.821 8.303 0.518 RESID 11 (L): N 119.930 119.930 123.582 -3.652 RESID 11 (L): HA 5.371 5.371 5.053 0.318 RESID 11 (L): C 177.801 177.801 175.683 2.118 RESID 11 (L): CA 51.903 51.903 54.041 -2.138 RESID 11 (L): CB 43.914 43.914 45.851 -1.937 RESID 11 (L): H 9.277 9.277 9.173 0.104 RESID 12 (R): N 125.200 125.200 122.361 2.839 RESID 12 (R): HA 4.904 4.904 4.424 0.480 RESID 12 (R): C 175.773 175.773 175.435 0.338 RESID 12 (R): CA 55.641 55.641 55.740 -0.100 RESID 12 (R): CB 31.013 31.013 31.298 -0.285 RESID 12 (R): H 9.300 9.300 8.833 0.467 RESID 13 (V): N 126.780 126.780 126.519 0.261 RESID 13 (V): HA 4.511 4.511 4.458 0.053 RESID 13 (V): C 174.564 174.564 176.075 -1.511 RESID 13 (V): CA 61.785 61.785 62.425 -0.640 RESID 13 (V): CB 33.706 33.706 32.740 0.966 RESID 13 (V): H 8.110 8.110 8.321 -0.211 RESID 14 (E): N 126.510 126.510 126.728 -0.218 RESID 14 (E): HA 4.665 4.665 4.470 0.195 RESID 14 (E): C 176.426 176.426 176.585 -0.159 RESID 14 (E): CA 55.383 55.383 56.172 -0.789 RESID 14 (E): CB 31.621 31.621 30.491 1.131 RESID 14 (E): H 9.100 9.100 8.408 0.692 RESID 15 (G): N 108.020 108.020 108.411 -0.391 RESID 15 (G): C 175.884 175.884 175.372 0.512 RESID 15 (G): CA 44.900 44.900 45.096 -0.196 RESID 15 (G): H 8.680 8.680 8.534 0.146 RESID 16 (M): N 120.590 120.590 119.827 0.763 RESID 16 (M): HA 4.880 4.880 4.069 0.811 RESID 16 (M): C 177.342 177.342 175.916 1.426 RESID 16 (M): CA 56.672 56.672 56.470 0.202 RESID 16 (M): H 9.033 9.033 8.011 1.022 RESID 17 (T): N 123.321 123.321 113.784 9.537 RESID 17 (T): C 176.231 176.231 175.898 0.333 RESID 17 (T): CA 57.114 57.114 63.863 -6.749 RESID 17 (T): H 8.591 8.591 8.203 0.388 RESID 18 (C): N 120.560 120.560 120.041 0.519 RESID 18 (C): HA 5.060 5.060 4.271 0.789 RESID 18 (C): C 174.467 174.467 174.790 -0.323 RESID 18 (C): CA 57.500 57.500 60.594 -3.094 RESID 18 (C): CB 30.996 30.996 28.991 2.005 RESID 18 (C): H 8.809 8.809 7.828 0.981 RESID 20 (S): N 123.434 123.434 118.614 4.820 RESID 20 (S): HA 4.461 4.461 4.530 -0.069 RESID 20 (S): C 177.009 177.009 174.492 2.517 RESID 20 (S): CA 62.214 62.214 57.943 4.271 RESID 20 (S): H 8.297 8.297 8.813 -0.516 RESID 21 (C): N 125.740 125.740 121.804 3.936 RESID 21 (C): HA 4.060 4.060 4.219 -0.159 RESID 21 (C): C 177.495 177.495 175.482 2.013 RESID 21 (C): CA 63.546 63.546 60.700 2.846 RESID 21 (C): CB 28.800 28.800 27.113 1.687 RESID 21 (C): H 7.861 7.861 7.885 -0.024 RESID 22 (V): N 118.130 118.130 119.859 -1.729 RESID 22 (V): HA 3.210 3.210 3.473 -0.263 RESID 22 (V): C 177.843 177.843 178.024 -0.181 RESID 22 (V): CA 66.425 66.425 67.286 -0.861 RESID 22 (V): CB 31.534 31.534 31.248 0.286 RESID 22 (V): H 6.860 6.860 8.097 -1.237 RESID 23 (S): N 112.820 112.820 113.524 -0.704 RESID 23 (S): HA 4.220 4.220 4.195 0.025 RESID 23 (S): C 178.162 178.162 176.421 1.741 RESID 23 (S): CA 61.398 61.398 61.621 -0.223 RESID 23 (S): CB 62.550 62.550 62.859 -0.309 RESID 23 (S): H 8.341 8.341 7.746 0.595 RESID 24 (S): N 119.341 119.341 117.419 1.922 RESID 24 (S): HA 4.859 4.859 4.338 0.521 RESID 24 (S): C 176.856 176.856 176.752 0.104 RESID 24 (S): CA 61.570 61.570 60.960 0.610 RESID 24 (S): CB 62.506 62.506 63.020 -0.514 RESID 24 (S): H 8.286 8.286 7.372 0.914 RESID 25 (I): N 122.340 122.340 122.691 -0.351 RESID 25 (I): HA 3.592 3.592 3.730 -0.138 RESID 25 (I): C 177.912 177.912 177.277 0.635 RESID 25 (I): CA 66.038 66.038 64.887 1.151 RESID 25 (I): CB 38.485 38.485 37.603 0.882 RESID 25 (I): H 8.057 8.057 8.686 -0.629 RESID 26 (E): N 117.081 117.081 120.025 -2.944 RESID 26 (E): HA 3.555 3.555 3.852 -0.297 RESID 26 (E): C 178.523 178.523 178.955 -0.432 RESID 26 (E): CA 60.625 60.625 59.486 1.139 RESID 26 (E): CB 29.821 29.821 29.378 0.443 RESID 26 (E): H 8.504 8.504 7.782 0.722 RESID 27 (G): N 102.731 102.731 105.787 -3.056 RESID 27 (G): C 175.925 175.925 176.635 -0.710 RESID 27 (G): CA 46.833 46.833 46.463 0.370 RESID 27 (G): H 8.231 8.231 7.893 0.338 RESID 28 (K): N 119.316 119.316 122.274 -2.958 RESID 28 (K): HA 4.110 4.110 4.163 -0.053 RESID 28 (K): CA 59.029 59.029 58.351 0.678 RESID 28 (K): CB 32.916 32.916 32.257 0.659 RESID 28 (K): H 7.640 7.640 7.816 -0.175 RESID 29 (V): N 118.845 118.845 119.285 -0.440 RESID 29 (V): HA 3.450 3.450 3.838 -0.388 RESID 29 (V): C 177.259 177.259 177.854 -0.595 RESID 29 (V): CA 65.737 65.737 65.898 -0.161 RESID 29 (V): CB 31.317 31.317 31.998 -0.681 RESID 29 (V): H 8.577 8.577 7.642 0.935 RESID 30 (R): N 115.480 115.480 118.026 -2.546 RESID 30 (R): HA 3.820 3.820 4.099 -0.279 RESID 30 (R): C 176.717 176.717 177.186 -0.469 RESID 30 (R): CA 58.648 58.648 58.408 0.240 RESID 30 (R): CB 30.101 30.101 30.047 0.055 RESID 30 (R): H 8.083 8.083 7.502 0.581 RESID 31 (K): N 114.395 114.395 116.251 -1.856 RESID 31 (K): HA 4.191 4.191 4.196 -0.005 RESID 31 (K): C 176.870 176.870 176.944 -0.074 RESID 31 (K): CA 56.242 56.242 55.838 0.404 RESID 31 (K): CB 32.924 32.924 32.489 0.436 RESID 31 (K): H 6.757 6.757 7.783 -1.026 RESID 32 (L): N 121.290 121.290 121.677 -0.387 RESID 32 (L): HA 4.095 4.095 4.146 -0.051 RESID 32 (L): C 177.398 177.398 177.517 -0.119 RESID 32 (L): CA 54.653 54.653 55.111 -0.458 RESID 32 (L): CB 41.308 41.308 42.224 -0.916 RESID 32 (L): H 7.386 7.386 7.399 -0.013 RESID 33 (Q): N 124.330 124.330 122.870 1.460 RESID 33 (Q): HA 4.090 4.090 4.240 -0.150 RESID 33 (Q): C 175.661 175.661 176.711 -1.050 RESID 33 (Q): CA 56.895 56.895 57.398 -0.503 RESID 33 (Q): CB 28.077 28.077 28.754 -0.677 RESID 33 (Q): H 8.650 8.650 8.517 0.133 RESID 34 (G): N 109.990 109.990 107.992 1.998 RESID 34 (G): C 173.911 173.911 175.194 -1.283 RESID 34 (G): CA 45.544 45.544 44.977 0.567 RESID 34 (G): H 8.759 8.759 7.987 0.772 RESID 35 (V): N 119.540 119.540 121.622 -2.082 RESID 35 (V): HA 3.850 3.850 4.018 -0.168 RESID 35 (V): C 175.759 175.759 176.330 -0.571 RESID 35 (V): CA 63.803 63.803 63.805 -0.002 RESID 35 (V): CB 31.426 31.426 32.649 -1.223 RESID 35 (V): H 7.600 7.600 7.848 -0.248 RESID 36 (V): N 130.030 130.030 125.248 4.782 RESID 36 (V): HA 3.912 3.912 4.108 -0.196 RESID 36 (V): C 176.023 176.023 176.143 -0.120 RESID 36 (V): CA 64.200 64.200 63.508 0.692 RESID 36 (V): CB 33.680 33.680 32.505 1.175 RESID 36 (V): H 9.141 9.141 8.978 0.163 RESID 37 (R): N 116.750 116.750 115.094 1.656 RESID 37 (R): HA 4.641 4.641 4.557 0.084 RESID 37 (R): C 173.230 173.230 173.619 -0.389 RESID 37 (R): CA 55.581 55.581 55.332 0.249 RESID 37 (R): CB 33.937 33.937 34.112 -0.175 RESID 37 (R): H 7.859 7.859 7.638 0.221 RESID 38 (V): N 119.900 119.900 117.232 2.668 RESID 38 (V): HA 4.979 4.979 4.943 0.036 RESID 38 (V): C 171.841 171.841 175.020 -3.179 RESID 38 (V): CA 59.637 59.637 60.662 -1.025 RESID 38 (V): CB 33.359 33.359 33.682 -0.323 RESID 38 (V): H 8.785 8.785 8.461 0.324 RESID 39 (K): N 126.750 126.750 127.309 -0.559 RESID 39 (K): HA 4.810 4.810 4.475 0.335 RESID 39 (K): C 175.634 175.634 176.144 -0.510 RESID 39 (K): CA 54.438 54.438 55.054 -0.616 RESID 39 (K): CB 35.357 35.357 33.056 2.301 RESID 39 (K): H 8.360 8.360 8.359 0.001 RESID 40 (V): N 131.410 131.410 121.269 10.141 RESID 40 (V): HA 4.787 4.787 3.897 0.890 RESID 40 (V): C 173.522 173.522 175.114 -1.592 RESID 40 (V): CA 60.968 60.968 64.108 -3.140 RESID 40 (V): CB 32.403 32.403 31.866 0.536 RESID 40 (V): H 10.183 10.183 7.795 2.388 RESID 41 (S): N 120.470 120.470 122.883 -2.413 RESID 41 (S): HA 4.852 4.852 4.762 0.090 RESID 41 (S): C 175.217 175.217 174.464 0.753 RESID 41 (S): CA 55.039 55.039 55.623 -0.584 RESID 41 (S): CB 64.710 64.710 63.762 0.948 RESID 41 (S): H 8.868 8.868 8.013 0.855 RESID 42 (L): N 130.390 130.390 127.812 2.578 RESID 42 (L): HA 4.810 4.810 4.303 0.507 RESID 42 (L): C 179.982 179.982 178.015 1.967 RESID 42 (L): CA 57.875 57.875 57.480 0.395 RESID 42 (L): CB 42.030 42.030 41.754 0.276 RESID 42 (L): H 8.998 8.998 8.856 0.142 RESID 44 (N): N 116.079 116.079 117.366 -1.287 RESID 44 (N): HA 4.844 4.844 4.792 0.052 RESID 44 (N): C 173.786 173.786 174.180 -0.394 RESID 44 (N): CA 52.290 52.290 52.772 -0.482 RESID 44 (N): CB 38.180 38.180 38.925 -0.745 RESID 44 (N): H 7.812 7.812 7.649 0.163 RESID 45 (Q): N 117.658 117.658 116.006 1.652 RESID 45 (Q): HA 3.601 3.601 3.897 -0.296 RESID 45 (Q): C 175.314 175.314 174.027 1.287 RESID 45 (Q): CA 56.930 56.930 57.088 -0.158 RESID 45 (Q): CB 26.061 26.061 26.420 -0.359 RESID 45 (Q): H 7.679 7.679 7.475 0.204 RESID 46 (E): N 116.510 116.510 116.249 0.261 RESID 46 (E): HA 5.694 5.694 4.761 0.933 RESID 46 (E): C 173.869 173.869 173.901 -0.032 RESID 46 (E): CA 54.395 54.395 53.932 0.463 RESID 46 (E): CB 35.531 35.531 34.093 1.438 RESID 46 (E): H 7.780 7.780 7.910 -0.130 RESID 47 (A): N 124.870 124.870 123.450 1.420 RESID 47 (A): HA 5.107 5.107 4.802 0.305 RESID 47 (A): C 174.758 174.758 175.059 -0.301 RESID 47 (A): CA 49.798 49.798 50.958 -1.160 RESID 47 (A): CB 22.076 22.076 21.478 0.598 RESID 47 (A): H 9.170 9.170 8.851 0.319 RESID 48 (V): N 123.890 123.890 124.654 -0.764 RESID 48 (V): HA 4.572 4.572 4.715 -0.143 RESID 48 (V): C 176.217 176.217 174.936 1.281 RESID 48 (V): CA 62.644 62.644 61.426 1.218 RESID 48 (V): CB 32.533 32.533 33.670 -1.137 RESID 48 (V): H 8.930 8.930 8.752 0.178 RESID 49 (I): N 129.890 129.890 129.160 0.730 RESID 49 (I): HA 4.840 4.840 4.464 0.376 RESID 49 (I): C 174.619 174.619 174.888 -0.269 RESID 49 (I): CA 60.410 60.410 60.703 -0.293 RESID 49 (I): CB 40.917 40.917 39.795 1.122 RESID 49 (I): H 9.340 9.340 8.951 0.389 RESID 50 (T): N 125.910 125.910 124.792 1.118 RESID 50 (T): HA 5.486 5.486 4.692 0.794 RESID 50 (T): C 174.286 174.286 173.610 0.676 RESID 50 (T): CA 61.871 61.871 62.799 -0.928 RESID 50 (T): CB 68.762 68.762 69.276 -0.514 RESID 50 (T): H 9.225 9.225 8.703 0.522 RESID 51 (Y): N 127.720 127.720 125.439 2.281 RESID 51 (Y): HA 5.665 5.665 4.959 0.706 RESID 51 (Y): C 171.758 171.758 172.623 -0.865 RESID 51 (Y): CA 55.125 55.125 55.512 -0.387 RESID 51 (Y): CB 41.544 41.544 41.078 0.466 RESID 51 (Y): H 9.846 9.846 8.742 1.104 RESID 52 (Q): N 120.470 120.470 118.574 1.896 RESID 52 (Q): HA 5.023 5.023 4.571 0.452 RESID 52 (Q): C 175.286 175.286 174.215 1.071 RESID 52 (Q): CA 51.989 51.989 50.783 1.206 RESID 52 (Q): H 9.072 9.072 8.577 0.495 RESID 53 (P): CA 63.718 63.718 64.341 -0.623 RESID 53 (P): CB 32.403 32.403 32.016 0.388 RESID 54 (Y): N 114.650 114.650 117.112 -2.462 RESID 54 (Y): HA 4.401 4.401 4.419 -0.018 RESID 54 (Y): C 175.689 175.689 175.197 0.492 RESID 54 (Y): CA 58.734 58.734 59.886 -1.152 RESID 54 (Y): CB 37.572 37.572 39.094 -1.522 RESID 54 (Y): H 8.158 8.158 8.289 -0.131 RESID 55 (L): N 117.788 117.788 117.624 0.164 RESID 55 (L): HA 4.412 4.412 4.448 -0.036 RESID 55 (L): C 175.786 175.786 176.839 -1.053 RESID 55 (L): CA 55.039 55.039 54.977 0.062 RESID 55 (L): CB 45.869 45.869 43.448 2.421 RESID 55 (L): H 7.968 7.968 7.345 0.623 RESID 56 (I): N 121.565 121.565 118.357 3.208 RESID 56 (I): HA 4.421 4.421 4.393 0.028 RESID 56 (I): C 170.396 170.396 174.431 -4.035 RESID 56 (I): CA 61.355 61.355 59.145 2.210 RESID 56 (I): CB 40.787 40.787 41.589 -0.802 RESID 56 (I): H 8.211 8.211 7.798 0.413 RESID 57 (Q): N 119.400 119.400 124.323 -4.923 RESID 57 (Q): HA 4.993 4.993 4.851 0.142 RESID 57 (Q): C 175.911 175.911 174.869 1.042 RESID 57 (Q): CA 52.247 52.247 54.430 -2.183 RESID 57 (Q): CB 29.884 29.884 29.223 0.661 RESID 57 (Q): H 7.953 7.953 8.657 -0.704 RESID 58 (P): CA 66.080 66.080 65.583 0.497 RESID 58 (P): CB 31.800 31.800 31.886 -0.086 RESID 59 (E): N 116.700 116.700 118.408 -1.708 RESID 59 (E): HA 3.577 3.577 3.958 -0.381 RESID 59 (E): C 177.634 177.634 178.510 -0.876 RESID 59 (E): CA 61.355 61.355 59.680 1.675 RESID 59 (E): CB 28.407 28.407 29.032 -0.625 RESID 59 (E): H 9.588 9.588 8.660 0.928 RESID 60 (D): N 116.670 116.670 118.374 -1.704 RESID 60 (D): HA 4.271 4.271 4.421 -0.150 RESID 60 (D): C 178.898 178.898 178.772 0.126 RESID 60 (D): CA 56.887 56.887 57.260 -0.373 RESID 60 (D): CB 40.726 40.726 40.825 -0.099 RESID 60 (D): H 6.994 6.994 8.324 -1.330 RESID 61 (L): N 120.023 120.023 118.164 1.859 RESID 61 (L): HA 3.759 3.759 4.191 -0.432 RESID 61 (L): C 177.009 177.009 177.899 -0.890 RESID 61 (L): CA 58.219 58.219 57.724 0.495 RESID 61 (L): CB 41.565 41.565 41.477 0.088 RESID 61 (L): H 7.220 7.220 7.515 -0.295 RESID 62 (R): N 117.758 117.758 119.259 -1.501 RESID 62 (R): HA 4.710 4.710 3.905 0.805 RESID 62 (R): C 177.676 177.676 177.906 -0.230 RESID 62 (R): CA 59.422 59.422 59.544 -0.122 RESID 62 (R): CB 28.971 28.971 29.580 -0.609 RESID 62 (R): H 8.034 8.034 7.412 0.622 RESID 63 (D): N 119.490 119.490 118.333 1.157 RESID 63 (D): HA 4.388 4.388 4.382 0.006 RESID 63 (D): C 178.190 178.190 178.278 -0.088 RESID 63 (D): CA 57.660 57.660 57.079 0.581 RESID 63 (D): CB 39.093 39.093 40.442 -1.349 RESID 63 (D): H 8.187 8.187 7.764 0.423 RESID 64 (H): N 119.289 119.289 120.114 -0.825 RESID 64 (H): HA 4.359 4.359 4.269 0.090 RESID 64 (H): C 178.607 178.607 177.315 1.292 RESID 64 (H): CA 60.324 60.324 58.630 1.694 RESID 64 (H): CB 30.400 30.400 29.469 0.931 RESID 64 (H): H 8.250 8.250 7.447 0.803 RESID 65 (V): N 119.590 119.590 117.637 1.953 RESID 65 (V): HA 3.722 3.722 3.458 0.264 RESID 65 (V): CA 66.940 66.940 66.464 0.476 RESID 65 (V): CB 31.813 31.813 30.890 0.923 RESID 65 (V): H 7.638 7.638 7.547 0.091 RESID 66 (N): N 121.680 121.680 117.405 4.275 RESID 66 (N): HA 5.150 5.150 4.667 0.483 RESID 66 (N): C 180.454 180.454 177.433 3.021 RESID 66 (N): CA 55.683 55.683 56.138 -0.455 RESID 66 (N): CB 37.986 37.986 38.061 -0.075 RESID 66 (N): H 8.461 8.461 7.736 0.725 RESID 67 (D): N 120.750 120.750 120.654 0.096 RESID 67 (D): HA 4.440 4.440 4.472 -0.032 RESID 67 (D): C 177.537 177.537 176.982 0.555 RESID 67 (D): CA 56.628 56.628 56.073 0.555 RESID 67 (D): CB 40.483 40.483 40.744 -0.261 RESID 67 (D): H 8.385 8.385 7.597 0.788 RESID 68 (M): N 116.510 116.510 115.663 0.847 RESID 68 (M): HA 4.287 4.287 4.283 0.004 RESID 68 (M): C 176.064 176.064 176.825 -0.761 RESID 68 (M): CA 56.672 56.672 56.725 -0.053 RESID 68 (M): CB 33.933 33.933 33.343 0.590 RESID 68 (M): H 7.680 7.680 7.588 0.092 RESID 69 (G): N 105.290 105.290 105.525 -0.235 RESID 69 (G): C 173.640 173.640 174.251 -0.611 RESID 69 (G): CA 44.756 44.756 45.127 -0.371 RESID 69 (G): H 8.049 8.049 7.861 0.188 RESID 70 (F): N 118.850 118.850 119.798 -0.948 RESID 70 (F): HA 4.736 4.736 4.811 -0.075 RESID 70 (F): C 172.772 172.772 174.502 -1.730 RESID 70 (F): CA 56.859 56.859 55.947 0.912 RESID 70 (F): CB 40.570 40.570 41.526 -0.956 RESID 70 (F): H 6.689 6.689 7.740 -1.051 RESID 71 (E): N 118.550 118.550 119.322 -0.772 RESID 71 (E): HA 4.710 4.710 4.600 0.110 RESID 71 (E): C 175.370 175.370 174.988 0.382 RESID 71 (E): CA 55.899 55.899 55.159 0.740 RESID 71 (E): CB 30.709 30.709 31.327 -0.618 RESID 71 (E): H 8.030 8.030 8.876 -0.846 RESID 72 (A): N 129.745 129.745 127.412 2.333 RESID 72 (A): HA 5.916 5.916 5.385 0.531 RESID 72 (A): C 176.245 176.245 175.985 0.260 RESID 72 (A): CA 49.669 49.669 50.493 -0.824 RESID 72 (A): CB 22.495 22.495 21.567 0.928 RESID 72 (A): H 9.580 9.580 8.602 0.978 RESID 73 (A): N 121.581 121.581 125.217 -3.636 RESID 73 (A): HA 4.521 4.521 4.836 -0.315 RESID 73 (A): C 176.162 176.162 176.253 -0.091 RESID 73 (A): CA 50.743 50.743 50.097 0.646 RESID 73 (A): CB 22.629 22.629 21.831 0.798 RESID 73 (A): H 8.633 8.633 8.433 0.200 RESID 74 (I): N 123.360 123.360 123.501 -0.141 RESID 74 (I): HA 3.994 3.994 3.819 0.175 RESID 74 (I): C 176.217 176.217 176.754 -0.537 RESID 74 (I): CA 63.331 63.331 62.339 0.992 RESID 74 (I): CB 38.311 38.311 37.349 0.962 RESID 74 (I): H 8.962 8.962 8.686 0.276 RESID 75 (K): N 130.310 130.310 129.053 1.257 RESID 75 (K): HA 4.553 4.553 3.993 0.560 RESID 75 (K): C 175.217 175.217 176.642 -1.425 RESID 75 (K): CA 56.457 56.457 58.920 -2.463 RESID 75 (K): CB 33.272 33.272 33.025 0.247 RESID 75 (K): H 8.842 8.842 8.288 0.554 N HA C CA CB H RESID 5 (Q): -0.950 -0.091 -0.654 0.898 -0.074 -0.412 RESID 6 (E): 0.707 0.792 -0.924 -1.484 3.010 0.207 RESID 7 (A): -0.148 -0.180 -1.637 -0.511 0.410 0.797 RESID 8 (V): -5.585 0.408 1.879 0.291 -0.219 -0.164 RESID 9 (V): 3.968 0.136 -2.625 -0.486 -0.351 1.228 RESID 10 (K): 4.158 0.499 -0.041 -0.103 0.481 0.518 RESID 11 (L): -3.652 0.318 2.118 -2.138 -1.937 0.104 RESID 12 (R): 2.839 0.480 0.338 -0.100 -0.285 0.467 RESID 13 (V): 0.261 0.053 -1.511 -0.640 0.966 -0.211 RESID 14 (E): -0.218 0.195 -0.159 -0.789 1.131 0.692 RESID 15 (G): -0.391 ----- 0.512 -0.196 ----- 0.146 RESID 16 (M): 0.763 0.811 1.426 0.202 ----- 1.022 RESID 17 (T): 9.537 ----- 0.333 -6.749 ----- 0.388 RESID 18 (C): 0.519 0.789 -0.323 -3.094 2.005 0.981 RESID 20 (S): 4.820 -0.069 2.517 4.271 ----- -0.516 RESID 21 (C): 3.936 -0.159 2.013 2.846 1.687 -0.024 RESID 22 (V): -1.729 -0.263 -0.181 -0.861 0.286 -1.237 RESID 23 (S): -0.704 0.025 1.741 -0.223 -0.309 0.595 RESID 24 (S): 1.922 0.521 0.104 0.610 -0.514 0.914 RESID 25 (I): -0.351 -0.138 0.635 1.151 0.882 -0.629 RESID 26 (E): -2.944 -0.297 -0.432 1.139 0.443 0.722 RESID 27 (G): -3.056 ----- -0.710 0.370 ----- 0.338 RESID 28 (K): -2.958 -0.053 ----- 0.678 0.659 -0.175 RESID 29 (V): -0.440 -0.388 -0.595 -0.161 -0.681 0.935 RESID 30 (R): -2.546 -0.279 -0.469 0.240 0.055 0.581 RESID 31 (K): -1.856 -0.005 -0.074 0.404 0.436 -1.026 RESID 32 (L): -0.387 -0.051 -0.119 -0.458 -0.916 -0.013 RESID 33 (Q): 1.460 -0.150 -1.050 -0.503 -0.677 0.133 RESID 34 (G): 1.998 ----- -1.283 0.567 ----- 0.772 RESID 35 (V): -2.082 -0.168 -0.571 -0.002 -1.223 -0.248 RESID 36 (V): 4.782 -0.196 -0.120 0.692 1.175 0.163 RESID 37 (R): 1.656 0.084 -0.389 0.249 -0.175 0.221 RESID 38 (V): 2.668 0.036 -3.179 -1.025 -0.323 0.324 RESID 39 (K): -0.559 0.335 -0.510 -0.616 2.301 0.001 RESID 40 (V): 10.141 0.890 -1.592 -3.140 0.536 2.388 RESID 41 (S): -2.413 0.090 0.753 -0.584 0.948 0.855 RESID 42 (L): 2.578 0.507 1.967 0.395 0.276 0.142 RESID 44 (N): -1.287 0.052 -0.394 -0.482 -0.745 0.163 RESID 45 (Q): 1.652 -0.296 1.287 -0.158 -0.359 0.204 RESID 46 (E): 0.261 0.933 -0.032 0.463 1.438 -0.130 RESID 47 (A): 1.420 0.305 -0.301 -1.160 0.598 0.319 RESID 48 (V): -0.764 -0.143 1.281 1.218 -1.137 0.178 RESID 49 (I): 0.730 0.376 -0.269 -0.293 1.122 0.389 RESID 50 (T): 1.118 0.794 0.676 -0.928 -0.514 0.522 RESID 51 (Y): 2.281 0.706 -0.865 -0.387 0.466 1.104 RESID 52 (Q): 1.896 0.452 1.071 1.206 ----- 0.495 RESID 53 (P): ----- ----- ----- -0.623 0.388 ----- RESID 54 (Y): -2.462 -0.018 0.492 -1.152 -1.522 -0.131 RESID 55 (L): 0.164 -0.036 -1.053 0.062 2.421 0.623 RESID 56 (I): 3.208 0.028 -4.035 2.210 -0.802 0.413 RESID 57 (Q): -4.923 0.142 1.042 -2.183 0.661 -0.704 RESID 58 (P): ----- ----- ----- 0.497 -0.086 ----- RESID 59 (E): -1.708 -0.381 -0.876 1.675 -0.625 0.928 RESID 60 (D): -1.704 -0.150 0.126 -0.373 -0.099 -1.330 RESID 61 (L): 1.859 -0.432 -0.890 0.495 0.088 -0.295 RESID 62 (R): -1.501 0.805 -0.230 -0.122 -0.609 0.622 RESID 63 (D): 1.157 0.006 -0.088 0.581 -1.349 0.423 RESID 64 (H): -0.825 0.090 1.292 1.694 0.931 0.803 RESID 65 (V): 1.953 0.264 ----- 0.476 0.923 0.091 RESID 66 (N): 4.275 0.483 3.021 -0.455 -0.075 0.725 RESID 67 (D): 0.096 -0.032 0.555 0.555 -0.261 0.788 RESID 68 (M): 0.847 0.004 -0.761 -0.053 0.590 0.092 RESID 69 (G): -0.235 ----- -0.611 -0.371 ----- 0.188 RESID 70 (F): -0.948 -0.075 -1.730 0.912 -0.956 -1.051 RESID 71 (E): -0.772 0.110 0.382 0.740 -0.618 -0.846 RESID 72 (A): 2.333 0.531 0.260 -0.824 0.928 0.978 RESID 73 (A): -3.636 -0.315 -0.091 0.646 0.798 0.200 RESID 74 (I): -0.141 0.175 -0.537 0.992 0.962 0.276 RESID 75 (K): 1.257 0.560 -1.425 -2.463 0.247 0.554 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 68 Average Difference: -0.456 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 71 Average Difference: -0.139 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 66 Average Difference: 0.094 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 70 Average Difference: 0.080 +/- 1.440 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 62 Average Difference: -0.194 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 68 Average Difference: -0.260 +/- 0.625 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.245 121.245 118.794 2.451 RESID 4 (M): HA 4.302 4.302 4.568 -0.266 RESID 4 (M): C 175.828 175.828 175.838 -0.010 RESID 4 (M): CA 56.414 56.414 54.895 1.518 RESID 4 (M): CB 32.361 32.361 32.567 -0.206 RESID 4 (M): H 8.363 8.363 7.895 0.468 RESID 5 (Q): N 121.670 121.670 118.791 2.879 RESID 5 (Q): HA 4.250 4.250 4.367 -0.117 RESID 5 (Q): C 175.245 175.245 175.791 -0.546 RESID 5 (Q): CA 56.500 56.500 55.066 1.434 RESID 5 (Q): CB 29.319 29.319 28.479 0.840 RESID 5 (Q): H 8.266 8.266 7.961 0.305 RESID 6 (E): N 120.500 120.500 117.818 2.682 RESID 6 (E): HA 4.777 4.777 3.933 0.844 RESID 6 (E): C 174.619 174.619 175.366 -0.747 RESID 6 (E): CA 55.039 55.039 56.577 -1.538 RESID 6 (E): CB 32.664 32.664 29.641 3.023 RESID 6 (E): H 8.238 8.238 7.867 0.371 RESID 7 (A): N 125.790 125.790 126.576 -0.786 RESID 7 (A): HA 4.562 4.562 4.721 -0.159 RESID 7 (A): C 173.633 173.633 175.353 -1.720 RESID 7 (A): CA 50.270 50.270 50.670 -0.400 RESID 7 (A): CB 22.412 22.412 22.192 0.220 RESID 7 (A): H 8.838 8.838 8.193 0.645 RESID 8 (V): N 117.770 117.770 119.851 -2.081 RESID 8 (V): HA 5.366 5.366 5.034 0.332 RESID 8 (V): C 176.717 176.717 175.283 1.434 RESID 8 (V): CA 60.582 60.582 60.390 0.192 RESID 8 (V): CB 34.923 34.923 34.622 0.301 RESID 8 (V): H 8.340 8.340 8.383 -0.043 RESID 9 (V): N 128.140 128.140 124.794 3.346 RESID 9 (V): HA 4.825 4.825 4.389 0.436 RESID 9 (V): C 170.910 170.910 174.938 -4.028 RESID 9 (V): CA 59.121 59.121 59.723 -0.602 RESID 9 (V): CB 34.879 34.879 34.134 0.745 RESID 9 (V): H 9.560 9.560 9.295 0.265 RESID 10 (K): N 126.441 126.441 126.452 -0.011 RESID 10 (K): HA 5.396 5.396 5.009 0.387 RESID 10 (K): C 175.078 175.078 174.993 0.085 RESID 10 (K): CA 54.395 54.395 54.451 -0.056 RESID 10 (K): CB 34.184 34.184 33.556 0.628 RESID 10 (K): H 8.821 8.821 8.485 0.336 RESID 11 (L): N 119.930 119.930 123.884 -3.954 RESID 11 (L): HA 5.371 5.371 4.871 0.500 RESID 11 (L): C 177.801 177.801 175.623 2.178 RESID 11 (L): CA 51.903 51.903 54.051 -2.148 RESID 11 (L): CB 43.914 43.914 46.018 -2.104 RESID 11 (L): H 9.277 9.277 9.135 0.142 RESID 12 (R): N 125.200 125.200 122.351 2.849 RESID 12 (R): HA 4.904 4.904 4.467 0.437 RESID 12 (R): C 175.773 175.773 175.396 0.377 RESID 12 (R): CA 55.641 55.641 55.763 -0.122 RESID 12 (R): CB 31.013 31.013 30.802 0.211 RESID 12 (R): H 9.300 9.300 8.440 0.860 RESID 13 (V): N 126.780 126.780 127.147 -0.367 RESID 13 (V): HA 4.511 4.511 4.174 0.337 RESID 13 (V): C 174.564 174.564 175.653 -1.089 RESID 13 (V): CA 61.785 61.785 61.378 0.407 RESID 13 (V): CB 33.706 33.706 32.968 0.738 RESID 13 (V): H 8.110 8.110 7.974 0.136 RESID 14 (E): N 126.510 126.510 125.437 1.073 RESID 14 (E): HA 4.665 4.665 4.347 0.318 RESID 14 (E): C 176.426 176.426 176.889 -0.463 RESID 14 (E): CA 55.383 55.383 56.333 -0.950 RESID 14 (E): CB 31.621 31.621 30.494 1.127 RESID 14 (E): H 9.100 9.100 8.790 0.310 RESID 15 (G): N 108.020 108.020 107.466 0.554 RESID 15 (G): C 175.884 175.884 174.406 1.478 RESID 15 (G): CA 44.900 44.900 45.188 -0.287 RESID 15 (G): H 8.680 8.680 7.768 0.912 RESID 16 (M): N 120.590 120.590 116.269 4.321 RESID 16 (M): HA 4.880 4.880 4.234 0.646 RESID 16 (M): C 177.342 177.342 174.934 2.408 RESID 16 (M): CA 56.672 56.672 56.631 0.041 RESID 16 (M): H 9.033 9.033 8.254 0.779 RESID 17 (T): N 123.321 123.321 111.505 11.816 RESID 17 (T): C 176.231 176.231 174.817 1.414 RESID 17 (T): CA 57.114 57.114 64.331 -7.217 RESID 17 (T): H 8.591 8.591 8.012 0.579 RESID 18 (C): N 120.560 120.560 118.603 1.957 RESID 18 (C): HA 5.060 5.060 4.570 0.490 RESID 18 (C): C 174.467 174.467 173.578 0.889 RESID 18 (C): CA 57.500 57.500 57.600 -0.100 RESID 18 (C): CB 30.996 30.996 30.399 0.597 RESID 18 (C): H 8.809 8.809 8.052 0.757 RESID 20 (S): N 123.434 123.434 114.258 9.176 RESID 20 (S): HA 4.461 4.461 4.741 -0.280 RESID 20 (S): C 177.009 177.009 175.844 1.165 RESID 20 (S): CA 62.214 62.214 58.407 3.807 RESID 20 (S): H 8.297 8.297 8.255 0.042 RESID 21 (C): N 125.740 125.740 120.740 5.000 RESID 21 (C): HA 4.060 4.060 4.351 -0.291 RESID 21 (C): C 177.495 177.495 176.579 0.916 RESID 21 (C): CA 63.546 63.546 61.240 2.305 RESID 21 (C): CB 28.800 28.800 27.637 1.163 RESID 21 (C): H 7.861 7.861 7.988 -0.127 RESID 22 (V): N 118.130 118.130 121.720 -3.590 RESID 22 (V): HA 3.210 3.210 3.534 -0.324 RESID 22 (V): C 177.843 177.843 177.880 -0.037 RESID 22 (V): CA 66.425 66.425 66.670 -0.245 RESID 22 (V): CB 31.534 31.534 31.351 0.183 RESID 22 (V): H 6.860 6.860 8.303 -1.443 RESID 23 (S): N 112.820 112.820 114.227 -1.407 RESID 23 (S): HA 4.220 4.220 4.082 0.138 RESID 23 (S): C 178.162 178.162 176.460 1.702 RESID 23 (S): CA 61.398 61.398 61.656 -0.258 RESID 23 (S): CB 62.550 62.550 62.843 -0.293 RESID 23 (S): H 8.341 8.341 7.889 0.452 RESID 24 (S): N 119.341 119.341 116.222 3.119 RESID 24 (S): HA 4.859 4.859 4.308 0.551 RESID 24 (S): C 176.856 176.856 176.503 0.353 RESID 24 (S): CA 61.570 61.570 61.581 -0.011 RESID 24 (S): CB 62.506 62.506 63.069 -0.563 RESID 24 (S): H 8.286 8.286 7.764 0.522 RESID 25 (I): N 122.340 122.340 122.190 0.150 RESID 25 (I): HA 3.592 3.592 3.839 -0.247 RESID 25 (I): C 177.912 177.912 177.435 0.477 RESID 25 (I): CA 66.038 66.038 62.638 3.400 RESID 25 (I): CB 38.485 38.485 36.585 1.900 RESID 25 (I): H 8.057 8.057 7.325 0.732 RESID 26 (E): N 117.081 117.081 119.963 -2.882 RESID 26 (E): HA 3.555 3.555 3.964 -0.409 RESID 26 (E): C 178.523 178.523 179.087 -0.564 RESID 26 (E): CA 60.625 60.625 59.214 1.411 RESID 26 (E): CB 29.821 29.821 29.420 0.401 RESID 26 (E): H 8.504 8.504 7.706 0.798 RESID 27 (G): N 102.731 102.731 106.467 -3.736 RESID 27 (G): C 175.925 175.925 176.046 -0.121 RESID 27 (G): CA 46.833 46.833 46.713 0.120 RESID 27 (G): H 8.231 8.231 7.755 0.476 RESID 28 (K): N 119.316 119.316 121.232 -1.916 RESID 28 (K): HA 4.110 4.110 4.059 0.051 RESID 28 (K): CA 59.029 59.029 58.842 0.187 RESID 28 (K): CB 32.916 32.916 31.899 1.016 RESID 28 (K): H 7.640 7.640 7.427 0.213 RESID 29 (V): N 118.845 118.845 117.795 1.050 RESID 29 (V): HA 3.450 3.450 3.590 -0.140 RESID 29 (V): C 177.259 177.259 178.218 -0.959 RESID 29 (V): CA 65.737 65.737 66.704 -0.967 RESID 29 (V): CB 31.317 31.317 31.301 0.016 RESID 29 (V): H 8.577 8.577 7.527 1.050 RESID 30 (R): N 115.480 115.480 116.941 -1.461 RESID 30 (R): HA 3.820 3.820 4.077 -0.257 RESID 30 (R): C 176.717 176.717 177.262 -0.545 RESID 30 (R): CA 58.648 58.648 58.109 0.538 RESID 30 (R): CB 30.101 30.101 29.774 0.327 RESID 30 (R): H 8.083 8.083 7.915 0.168 RESID 31 (K): N 114.395 114.395 116.462 -2.067 RESID 31 (K): HA 4.191 4.191 4.297 -0.106 RESID 31 (K): C 176.870 176.870 177.107 -0.237 RESID 31 (K): CA 56.242 56.242 55.416 0.826 RESID 31 (K): CB 32.924 32.924 32.797 0.127 RESID 31 (K): H 6.757 6.757 7.731 -0.974 RESID 32 (L): N 121.290 121.290 121.805 -0.515 RESID 32 (L): HA 4.095 4.095 4.257 -0.162 RESID 32 (L): C 177.398 177.398 177.716 -0.318 RESID 32 (L): CA 54.653 54.653 54.857 -0.204 RESID 32 (L): CB 41.308 41.308 41.859 -0.551 RESID 32 (L): H 7.386 7.386 7.640 -0.254 RESID 33 (Q): N 124.330 124.330 124.785 -0.455 RESID 33 (Q): HA 4.090 4.090 4.178 -0.088 RESID 33 (Q): C 175.661 175.661 176.764 -1.103 RESID 33 (Q): CA 56.895 56.895 57.711 -0.816 RESID 33 (Q): CB 28.077 28.077 29.137 -1.060 RESID 33 (Q): H 8.650 8.650 8.540 0.110 RESID 34 (G): N 109.990 109.990 108.161 1.829 RESID 34 (G): C 173.911 173.911 174.667 -0.756 RESID 34 (G): CA 45.544 45.544 44.891 0.653 RESID 34 (G): H 8.759 8.759 8.378 0.381 RESID 35 (V): N 119.540 119.540 121.909 -2.369 RESID 35 (V): HA 3.850 3.850 3.960 -0.110 RESID 35 (V): C 175.759 175.759 176.355 -0.596 RESID 35 (V): CA 63.803 63.803 63.902 -0.099 RESID 35 (V): CB 31.426 31.426 32.684 -1.258 RESID 35 (V): H 7.600 7.600 7.842 -0.242 RESID 36 (V): N 130.030 130.030 126.924 3.106 RESID 36 (V): HA 3.912 3.912 4.071 -0.159 RESID 36 (V): C 176.023 176.023 176.001 0.022 RESID 36 (V): CA 64.200 64.200 63.502 0.698 RESID 36 (V): CB 33.680 33.680 32.260 1.421 RESID 36 (V): H 9.141 9.141 8.773 0.368 RESID 37 (R): N 116.750 116.750 115.618 1.132 RESID 37 (R): HA 4.641 4.641 4.537 0.104 RESID 37 (R): C 173.230 173.230 173.390 -0.160 RESID 37 (R): CA 55.581 55.581 55.420 0.161 RESID 37 (R): CB 33.937 33.937 34.466 -0.529 RESID 37 (R): H 7.859 7.859 7.831 0.028 RESID 38 (V): N 119.900 119.900 117.833 2.067 RESID 38 (V): HA 4.979 4.979 4.825 0.154 RESID 38 (V): C 171.841 171.841 174.128 -2.287 RESID 38 (V): CA 59.637 59.637 60.523 -0.886 RESID 38 (V): CB 33.359 33.359 34.577 -1.218 RESID 38 (V): H 8.785 8.785 8.372 0.413 RESID 39 (K): N 126.750 126.750 127.993 -1.243 RESID 39 (K): HA 4.810 4.810 4.661 0.149 RESID 39 (K): C 175.634 175.634 174.744 0.890 RESID 39 (K): CA 54.438 54.438 54.826 -0.388 RESID 39 (K): CB 35.357 35.357 34.791 0.566 RESID 39 (K): H 8.360 8.360 8.500 -0.140 RESID 40 (V): N 131.410 131.410 125.755 5.655 RESID 40 (V): HA 4.787 4.787 4.328 0.459 RESID 40 (V): C 173.522 173.522 175.297 -1.775 RESID 40 (V): CA 60.968 60.968 60.923 0.045 RESID 40 (V): CB 32.403 32.403 33.429 -1.026 RESID 40 (V): H 10.183 10.183 8.612 1.571 RESID 41 (S): N 120.470 120.470 121.266 -0.796 RESID 41 (S): HA 4.852 4.852 4.847 0.005 RESID 41 (S): C 175.217 175.217 174.958 0.259 RESID 41 (S): CA 55.039 55.039 55.976 -0.937 RESID 41 (S): CB 64.710 64.710 63.413 1.297 RESID 41 (S): H 8.868 8.868 8.185 0.683 RESID 42 (L): N 130.390 130.390 127.544 2.846 RESID 42 (L): HA 4.810 4.810 4.331 0.479 RESID 42 (L): C 179.982 179.982 177.615 2.367 RESID 42 (L): CA 57.875 57.875 57.263 0.612 RESID 42 (L): CB 42.030 42.030 41.935 0.095 RESID 42 (L): H 8.998 8.998 8.802 0.196 RESID 44 (N): N 116.079 116.079 118.833 -2.754 RESID 44 (N): HA 4.844 4.844 4.896 -0.052 RESID 44 (N): C 173.786 173.786 174.195 -0.409 RESID 44 (N): CA 52.290 52.290 52.573 -0.283 RESID 44 (N): CB 38.180 38.180 39.414 -1.234 RESID 44 (N): H 7.812 7.812 7.480 0.332 RESID 45 (Q): N 117.658 117.658 114.521 3.137 RESID 45 (Q): HA 3.601 3.601 3.980 -0.379 RESID 45 (Q): C 175.314 175.314 173.922 1.392 RESID 45 (Q): CA 56.930 56.930 57.297 -0.367 RESID 45 (Q): CB 26.061 26.061 26.478 -0.417 RESID 45 (Q): H 7.679 7.679 7.852 -0.173 RESID 46 (E): N 116.510 116.510 116.034 0.476 RESID 46 (E): HA 5.694 5.694 4.945 0.749 RESID 46 (E): C 173.869 173.869 173.893 -0.024 RESID 46 (E): CA 54.395 54.395 53.933 0.462 RESID 46 (E): CB 35.531 35.531 34.234 1.297 RESID 46 (E): H 7.780 7.780 7.828 -0.048 RESID 47 (A): N 124.870 124.870 122.078 2.792 RESID 47 (A): HA 5.107 5.107 4.714 0.393 RESID 47 (A): C 174.758 174.758 175.016 -0.258 RESID 47 (A): CA 49.798 49.798 50.853 -1.055 RESID 47 (A): CB 22.076 22.076 21.764 0.312 RESID 47 (A): H 9.170 9.170 8.992 0.178 RESID 48 (V): N 123.890 123.890 124.838 -0.948 RESID 48 (V): HA 4.572 4.572 4.700 -0.128 RESID 48 (V): C 176.217 176.217 174.867 1.350 RESID 48 (V): CA 62.644 62.644 61.611 1.033 RESID 48 (V): CB 32.533 32.533 33.970 -1.437 RESID 48 (V): H 8.930 8.930 8.904 0.026 RESID 49 (I): N 129.890 129.890 128.547 1.343 RESID 49 (I): HA 4.840 4.840 4.448 0.392 RESID 49 (I): C 174.619 174.619 175.021 -0.402 RESID 49 (I): CA 60.410 60.410 60.333 0.077 RESID 49 (I): CB 40.917 40.917 39.895 1.022 RESID 49 (I): H 9.340 9.340 9.306 0.034 RESID 50 (T): N 125.910 125.910 124.816 1.094 RESID 50 (T): HA 5.486 5.486 4.768 0.718 RESID 50 (T): C 174.286 174.286 173.718 0.568 RESID 50 (T): CA 61.871 61.871 62.529 -0.658 RESID 50 (T): CB 68.762 68.762 69.311 -0.549 RESID 50 (T): H 9.225 9.225 8.967 0.258 RESID 51 (Y): N 127.720 127.720 125.351 2.369 RESID 51 (Y): HA 5.665 5.665 5.004 0.661 RESID 51 (Y): C 171.758 171.758 172.815 -1.057 RESID 51 (Y): CA 55.125 55.125 55.501 -0.376 RESID 51 (Y): CB 41.544 41.544 40.446 1.098 RESID 51 (Y): H 9.846 9.846 9.407 0.439 RESID 52 (Q): N 120.470 120.470 118.666 1.804 RESID 52 (Q): HA 5.023 5.023 4.573 0.450 RESID 52 (Q): C 175.286 175.286 174.087 1.199 RESID 52 (Q): CA 51.989 51.989 51.332 0.657 RESID 52 (Q): H 9.072 9.072 8.638 0.434 RESID 53 (P): CA 63.718 63.718 64.434 -0.717 RESID 53 (P): CB 32.403 32.403 32.027 0.376 RESID 54 (Y): N 114.650 114.650 116.512 -1.862 RESID 54 (Y): HA 4.401 4.401 4.449 -0.048 RESID 54 (Y): C 175.689 175.689 175.042 0.647 RESID 54 (Y): CA 58.734 58.734 58.944 -0.210 RESID 54 (Y): CB 37.572 37.572 38.489 -0.917 RESID 54 (Y): H 8.158 8.158 7.963 0.195 RESID 55 (L): N 117.788 117.788 117.775 0.013 RESID 55 (L): HA 4.412 4.412 4.284 0.128 RESID 55 (L): C 175.786 175.786 176.966 -1.180 RESID 55 (L): CA 55.039 55.039 55.048 -0.009 RESID 55 (L): CB 45.869 45.869 43.458 2.411 RESID 55 (L): H 7.968 7.968 7.252 0.716 RESID 56 (I): N 121.565 121.565 117.373 4.192 RESID 56 (I): HA 4.421 4.421 4.360 0.061 RESID 56 (I): C 170.396 170.396 174.130 -3.734 RESID 56 (I): CA 61.355 61.355 59.072 2.283 RESID 56 (I): CB 40.787 40.787 41.779 -0.992 RESID 56 (I): H 8.211 8.211 7.909 0.302 RESID 57 (Q): N 119.400 119.400 124.362 -4.962 RESID 57 (Q): HA 4.993 4.993 4.850 0.143 RESID 57 (Q): C 175.911 175.911 174.951 0.960 RESID 57 (Q): CA 52.247 52.247 54.484 -2.237 RESID 57 (Q): CB 29.884 29.884 29.406 0.478 RESID 57 (Q): H 7.953 7.953 8.704 -0.751 RESID 58 (P): CA 66.080 66.080 65.583 0.497 RESID 58 (P): CB 31.800 31.800 31.815 -0.015 RESID 59 (E): N 116.700 116.700 118.522 -1.822 RESID 59 (E): HA 3.577 3.577 3.961 -0.384 RESID 59 (E): C 177.634 177.634 178.425 -0.791 RESID 59 (E): CA 61.355 61.355 60.104 1.251 RESID 59 (E): CB 28.407 28.407 28.718 -0.311 RESID 59 (E): H 9.588 9.588 8.623 0.965 RESID 60 (D): N 116.670 116.670 118.470 -1.800 RESID 60 (D): HA 4.271 4.271 4.602 -0.331 RESID 60 (D): C 178.898 178.898 178.771 0.127 RESID 60 (D): CA 56.887 56.887 57.204 -0.317 RESID 60 (D): CB 40.726 40.726 40.793 -0.067 RESID 60 (D): H 6.994 6.994 8.333 -1.339 RESID 61 (L): N 120.023 120.023 118.353 1.670 RESID 61 (L): HA 3.759 3.759 4.222 -0.463 RESID 61 (L): C 177.009 177.009 178.165 -1.156 RESID 61 (L): CA 58.219 58.219 57.532 0.687 RESID 61 (L): CB 41.565 41.565 41.147 0.418 RESID 61 (L): H 7.220 7.220 7.536 -0.316 RESID 62 (R): N 117.758 117.758 119.767 -2.009 RESID 62 (R): HA 4.710 4.710 3.862 0.848 RESID 62 (R): C 177.676 177.676 177.880 -0.204 RESID 62 (R): CA 59.422 59.422 60.103 -0.681 RESID 62 (R): CB 28.971 28.971 29.702 -0.731 RESID 62 (R): H 8.034 8.034 7.970 0.064 RESID 63 (D): N 119.490 119.490 118.119 1.371 RESID 63 (D): HA 4.388 4.388 4.391 -0.003 RESID 63 (D): C 178.190 178.190 178.419 -0.229 RESID 63 (D): CA 57.660 57.660 57.334 0.326 RESID 63 (D): CB 39.093 39.093 40.219 -1.127 RESID 63 (D): H 8.187 8.187 7.853 0.334 RESID 64 (H): N 119.289 119.289 120.111 -0.822 RESID 64 (H): HA 4.359 4.359 4.370 -0.011 RESID 64 (H): C 178.607 178.607 177.503 1.104 RESID 64 (H): CA 60.324 60.324 59.077 1.247 RESID 64 (H): CB 30.400 30.400 29.886 0.514 RESID 64 (H): H 8.250 8.250 7.354 0.896 RESID 65 (V): N 119.590 119.590 118.671 0.919 RESID 65 (V): HA 3.722 3.722 3.681 0.041 RESID 65 (V): CA 66.940 66.940 66.072 0.868 RESID 65 (V): CB 31.813 31.813 31.304 0.509 RESID 65 (V): H 7.638 7.638 7.885 -0.247 RESID 66 (N): N 121.680 121.680 117.977 3.703 RESID 66 (N): HA 5.150 5.150 4.473 0.677 RESID 66 (N): C 180.454 180.454 177.013 3.441 RESID 66 (N): CA 55.683 55.683 56.221 -0.538 RESID 66 (N): CB 37.986 37.986 38.253 -0.267 RESID 66 (N): H 8.461 8.461 7.673 0.788 RESID 67 (D): N 120.750 120.750 121.183 -0.433 RESID 67 (D): HA 4.440 4.440 4.440 -0.000 RESID 67 (D): C 177.537 177.537 177.567 -0.030 RESID 67 (D): CA 56.628 56.628 56.408 0.220 RESID 67 (D): CB 40.483 40.483 40.628 -0.145 RESID 67 (D): H 8.385 8.385 7.780 0.605 RESID 68 (M): N 116.510 116.510 116.348 0.162 RESID 68 (M): HA 4.287 4.287 4.397 -0.110 RESID 68 (M): C 176.064 176.064 177.585 -1.521 RESID 68 (M): CA 56.672 56.672 56.612 0.060 RESID 68 (M): CB 33.933 33.933 33.351 0.582 RESID 68 (M): H 7.680 7.680 7.478 0.202 RESID 69 (G): N 105.290 105.290 107.867 -2.577 RESID 69 (G): C 173.640 173.640 173.884 -0.244 RESID 69 (G): CA 44.756 44.756 45.228 -0.472 RESID 69 (G): H 8.049 8.049 8.227 -0.178 RESID 70 (F): N 118.850 118.850 117.700 1.150 RESID 70 (F): HA 4.736 4.736 4.822 -0.086 RESID 70 (F): C 172.772 172.772 175.473 -2.701 RESID 70 (F): CA 56.859 56.859 56.047 0.812 RESID 70 (F): CB 40.570 40.570 40.920 -0.351 RESID 70 (F): H 6.689 6.689 7.548 -0.859 RESID 71 (E): N 118.550 118.550 121.026 -2.476 RESID 71 (E): HA 4.710 4.710 4.397 0.313 RESID 71 (E): C 175.370 175.370 175.965 -0.595 RESID 71 (E): CA 55.899 55.899 55.931 -0.032 RESID 71 (E): CB 30.709 30.709 29.934 0.775 RESID 71 (E): H 8.030 8.030 8.831 -0.801 RESID 72 (A): N 129.745 129.745 122.123 7.622 RESID 72 (A): HA 5.916 5.916 4.280 1.636 RESID 72 (A): C 176.245 176.245 176.765 -0.520 RESID 72 (A): CA 49.669 49.669 53.062 -3.393 RESID 72 (A): CB 22.495 22.495 19.242 3.253 RESID 72 (A): H 9.580 9.580 7.825 1.755 RESID 73 (A): N 121.581 121.581 126.267 -4.686 RESID 73 (A): HA 4.521 4.521 4.724 -0.203 RESID 73 (A): C 176.162 176.162 176.001 0.161 RESID 73 (A): CA 50.743 50.743 50.386 0.357 RESID 73 (A): CB 22.629 22.629 22.246 0.383 RESID 73 (A): H 8.633 8.633 7.997 0.636 RESID 74 (I): N 123.360 123.360 121.786 1.574 RESID 74 (I): HA 3.994 3.994 3.787 0.207 RESID 74 (I): C 176.217 176.217 176.746 -0.529 RESID 74 (I): CA 63.331 63.331 62.924 0.407 RESID 74 (I): CB 38.311 38.311 37.133 1.179 RESID 74 (I): H 8.962 8.962 8.600 0.362 RESID 75 (K): N 130.310 130.310 129.253 1.057 RESID 75 (K): HA 4.553 4.553 4.079 0.474 RESID 75 (K): C 175.217 175.217 176.371 -1.154 RESID 75 (K): CA 56.457 56.457 58.451 -1.994 RESID 75 (K): CB 33.272 33.272 33.319 -0.047 RESID 75 (K): H 8.842 8.842 8.260 0.582 N HA C CA CB H RESID 5 (Q): 2.879 -0.117 -0.546 1.434 0.840 0.305 RESID 6 (E): 2.682 0.844 -0.747 -1.538 3.023 0.371 RESID 7 (A): -0.786 -0.159 -1.720 -0.400 0.220 0.645 RESID 8 (V): -2.081 0.332 1.434 0.192 0.301 -0.043 RESID 9 (V): 3.346 0.436 -4.028 -0.602 0.745 0.265 RESID 10 (K): -0.011 0.387 0.085 -0.056 0.628 0.336 RESID 11 (L): -3.954 0.500 2.178 -2.148 -2.104 0.142 RESID 12 (R): 2.849 0.437 0.377 -0.122 0.211 0.860 RESID 13 (V): -0.367 0.337 -1.089 0.407 0.738 0.136 RESID 14 (E): 1.073 0.318 -0.463 -0.950 1.127 0.310 RESID 15 (G): 0.554 ----- 1.478 -0.287 ----- 0.912 RESID 16 (M): 4.321 0.646 2.408 0.041 ----- 0.779 RESID 17 (T): 11.816 ----- 1.414 -7.217 ----- 0.579 RESID 18 (C): 1.957 0.490 0.889 -0.100 0.597 0.757 RESID 20 (S): 9.176 -0.280 1.165 3.807 ----- 0.042 RESID 21 (C): 5.000 -0.291 0.916 2.305 1.163 -0.127 RESID 22 (V): -3.590 -0.324 -0.037 -0.245 0.183 -1.443 RESID 23 (S): -1.407 0.138 1.702 -0.258 -0.293 0.452 RESID 24 (S): 3.119 0.551 0.353 -0.011 -0.563 0.522 RESID 25 (I): 0.150 -0.247 0.477 3.400 1.900 0.732 RESID 26 (E): -2.882 -0.409 -0.564 1.411 0.401 0.798 RESID 27 (G): -3.736 ----- -0.121 0.120 ----- 0.476 RESID 28 (K): -1.916 0.051 ----- 0.187 1.016 0.213 RESID 29 (V): 1.050 -0.140 -0.959 -0.967 0.016 1.050 RESID 30 (R): -1.461 -0.257 -0.545 0.538 0.327 0.168 RESID 31 (K): -2.067 -0.106 -0.237 0.826 0.127 -0.974 RESID 32 (L): -0.515 -0.162 -0.318 -0.204 -0.551 -0.254 RESID 33 (Q): -0.455 -0.088 -1.103 -0.816 -1.060 0.110 RESID 34 (G): 1.829 ----- -0.756 0.653 ----- 0.381 RESID 35 (V): -2.369 -0.110 -0.596 -0.099 -1.258 -0.242 RESID 36 (V): 3.106 -0.159 0.022 0.698 1.421 0.368 RESID 37 (R): 1.132 0.104 -0.160 0.161 -0.529 0.028 RESID 38 (V): 2.067 0.154 -2.287 -0.886 -1.218 0.413 RESID 39 (K): -1.243 0.149 0.890 -0.388 0.566 -0.140 RESID 40 (V): 5.655 0.459 -1.775 0.045 -1.026 1.571 RESID 41 (S): -0.796 0.005 0.259 -0.937 1.297 0.683 RESID 42 (L): 2.846 0.479 2.367 0.612 0.095 0.196 RESID 44 (N): -2.754 -0.052 -0.409 -0.283 -1.234 0.332 RESID 45 (Q): 3.137 -0.379 1.392 -0.367 -0.417 -0.173 RESID 46 (E): 0.476 0.749 -0.024 0.462 1.297 -0.048 RESID 47 (A): 2.792 0.393 -0.258 -1.055 0.312 0.178 RESID 48 (V): -0.948 -0.128 1.350 1.033 -1.437 0.026 RESID 49 (I): 1.343 0.392 -0.402 0.077 1.022 0.034 RESID 50 (T): 1.094 0.718 0.568 -0.658 -0.549 0.258 RESID 51 (Y): 2.369 0.661 -1.057 -0.376 1.098 0.439 RESID 52 (Q): 1.804 0.450 1.199 0.657 ----- 0.434 RESID 53 (P): ----- ----- ----- -0.717 0.376 ----- RESID 54 (Y): -1.862 -0.048 0.647 -0.210 -0.917 0.195 RESID 55 (L): 0.013 0.128 -1.180 -0.009 2.411 0.716 RESID 56 (I): 4.192 0.061 -3.734 2.283 -0.992 0.302 RESID 57 (Q): -4.962 0.143 0.960 -2.237 0.478 -0.751 RESID 58 (P): ----- ----- ----- 0.497 -0.015 ----- RESID 59 (E): -1.822 -0.384 -0.791 1.251 -0.311 0.965 RESID 60 (D): -1.800 -0.331 0.127 -0.317 -0.067 -1.339 RESID 61 (L): 1.670 -0.463 -1.156 0.687 0.418 -0.316 RESID 62 (R): -2.009 0.848 -0.204 -0.681 -0.731 0.064 RESID 63 (D): 1.371 -0.003 -0.229 0.326 -1.127 0.334 RESID 64 (H): -0.822 -0.011 1.104 1.247 0.514 0.896 RESID 65 (V): 0.919 0.041 ----- 0.868 0.509 -0.247 RESID 66 (N): 3.703 0.677 3.441 -0.538 -0.267 0.788 RESID 67 (D): -0.433 -0.000 -0.030 0.220 -0.145 0.605 RESID 68 (M): 0.162 -0.110 -1.521 0.060 0.582 0.202 RESID 69 (G): -2.577 ----- -0.244 -0.472 ----- -0.178 RESID 70 (F): 1.150 -0.086 -2.701 0.812 -0.351 -0.859 RESID 71 (E): -2.476 0.313 -0.595 -0.032 0.775 -0.801 RESID 72 (A): 7.622 1.636 -0.520 -3.393 3.253 1.755 RESID 73 (A): -4.686 -0.203 0.161 0.357 0.383 0.636 RESID 74 (I): 1.574 0.207 -0.529 0.407 1.179 0.362 RESID 75 (K): 1.057 0.474 -1.154 -1.994 -0.047 0.582 DATA CS_STAT_INFO N RMS: 3.143 ppm Count: 68 Average Difference: -0.716 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 71 Average Difference: -0.151 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.315 ppm Count: 66 Average Difference: 0.082 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 70 Average Difference: 0.028 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 62 Average Difference: -0.228 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 68 Average Difference: -0.253 +/- 0.568 ppm