For BMRB entry 25464: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.713 -0.253 RESID 2 (P): CA 63.400 63.400 62.701 0.699 RESID 2 (P): CB 32.100 32.100 32.938 -0.838 RESID 3 (G): CA 45.100 45.100 44.807 0.293 RESID 10 (D): N 121.500 121.500 122.056 -0.556 RESID 10 (D): HA 4.600 4.600 4.517 0.083 RESID 10 (D): C 175.300 175.300 175.504 -0.204 RESID 10 (D): CA 54.500 54.500 53.669 0.831 RESID 10 (D): CB 40.900 40.900 41.516 -0.616 RESID 10 (D): H 8.420 8.420 7.686 0.734 RESID 11 (N): N 118.400 118.400 119.601 -1.201 RESID 11 (N): HA 4.950 4.950 4.907 0.043 RESID 11 (N): CA 50.800 50.800 51.604 -0.804 RESID 11 (N): CB 39.100 39.100 38.984 0.116 RESID 11 (N): H 8.270 8.270 8.535 -0.265 RESID 12 (P): HA 4.380 4.380 4.696 -0.316 RESID 12 (P): C 177.100 177.100 176.260 0.840 RESID 12 (P): CA 63.700 63.700 63.104 0.596 RESID 12 (P): CB 31.900 31.900 32.395 -0.495 RESID 13 (F): N 117.500 117.500 117.783 -0.283 RESID 13 (F): HA 4.500 4.500 4.483 0.017 RESID 13 (F): C 175.700 175.700 174.775 0.925 RESID 13 (F): CA 58.300 58.300 57.954 0.346 RESID 13 (F): CB 38.700 38.700 38.838 -0.138 RESID 13 (F): H 8.120 8.120 7.719 0.401 RESID 14 (D): N 120.000 120.000 116.425 3.575 RESID 14 (D): HA 4.620 4.620 4.645 -0.025 RESID 14 (D): C 175.800 175.800 175.403 0.397 RESID 14 (D): CA 54.400 54.400 53.220 1.180 RESID 14 (D): CB 41.400 41.400 40.486 0.914 RESID 14 (D): H 8.010 8.010 8.010 0.000 RESID 15 (D): N 119.900 119.900 122.534 -2.634 RESID 15 (D): HA 4.610 4.610 4.753 -0.143 RESID 15 (D): C 176.700 176.700 177.388 -0.688 RESID 15 (D): CA 54.500 54.500 55.100 -0.600 RESID 15 (D): CB 41.200 41.200 41.307 -0.107 RESID 15 (D): H 7.900 7.900 7.887 0.013 RESID 16 (E): N 122.700 122.700 124.566 -1.866 RESID 16 (E): HA 4.230 4.230 3.927 0.303 RESID 16 (E): C 176.600 176.600 177.081 -0.481 RESID 16 (E): CA 57.400 57.400 58.764 -1.364 RESID 16 (E): CB 30.100 30.100 29.294 0.806 RESID 16 (E): H 8.610 8.610 8.898 -0.288 RESID 17 (D): N 119.500 119.500 119.036 0.464 RESID 17 (D): HA 4.850 4.850 4.466 0.384 RESID 17 (D): C 176.300 176.300 176.847 -0.547 RESID 17 (D): CA 54.300 54.300 55.152 -0.852 RESID 17 (D): CB 41.600 41.600 40.440 1.160 RESID 17 (D): H 8.490 8.490 8.427 0.063 RESID 18 (G): N 107.700 107.700 106.647 1.053 RESID 18 (G): C 172.700 172.700 172.581 0.119 RESID 18 (G): CA 44.900 44.900 44.031 0.869 RESID 18 (G): H 8.070 8.070 7.749 0.321 RESID 19 (M): N 117.400 117.400 119.499 -2.099 RESID 19 (M): HA 4.890 4.890 4.533 0.357 RESID 19 (M): C 176.000 176.000 174.939 1.061 RESID 19 (M): CA 53.700 53.700 55.325 -1.625 RESID 19 (M): CB 35.100 35.100 33.725 1.375 RESID 19 (M): H 7.820 7.820 8.287 -0.467 RESID 20 (F): N 120.100 120.100 119.717 0.383 RESID 20 (F): HA 5.010 5.010 4.731 0.279 RESID 20 (F): C 174.200 174.200 174.830 -0.630 RESID 20 (F): CA 57.400 57.400 54.542 2.858 RESID 20 (F): CB 45.800 45.800 41.867 3.933 RESID 20 (F): H 9.370 9.370 8.583 0.787 RESID 21 (F): N 115.200 115.200 115.561 -0.361 RESID 21 (F): HA 5.630 5.630 5.304 0.326 RESID 21 (F): C 177.500 177.500 174.678 2.822 RESID 21 (F): CA 55.500 55.500 55.505 -0.005 RESID 21 (F): CB 44.100 44.100 40.639 3.461 RESID 21 (F): H 9.600 9.600 8.481 1.119 RESID 22 (V): N 116.600 116.600 121.031 -4.431 RESID 22 (V): C 175.000 175.000 175.464 -0.464 RESID 22 (V): CA 62.700 62.700 61.982 0.718 RESID 22 (V): CB 32.800 32.800 32.127 0.673 RESID 22 (V): H 8.750 8.750 8.628 0.122 RESID 23 (L): N 126.500 126.500 126.938 -0.438 RESID 23 (L): HA 5.640 5.640 5.581 0.059 RESID 23 (L): C 176.200 176.200 176.085 0.115 RESID 23 (L): CA 51.800 51.800 52.936 -1.136 RESID 23 (L): CB 46.700 46.700 45.316 1.384 RESID 23 (L): H 9.530 9.530 8.911 0.619 RESID 24 (I): N 117.700 117.700 118.421 -0.721 RESID 24 (I): HA 5.690 5.690 5.393 0.297 RESID 24 (I): C 174.300 174.300 173.413 0.887 RESID 24 (I): CA 58.900 58.900 59.054 -0.154 RESID 24 (I): CB 43.600 43.600 42.702 0.898 RESID 24 (I): H 9.300 9.300 8.843 0.457 RESID 25 (N): N 122.500 122.500 123.384 -0.884 RESID 25 (N): HA 4.700 4.700 4.878 -0.178 RESID 25 (N): C 177.700 177.700 175.962 1.738 RESID 25 (N): CA 49.700 49.700 50.845 -1.145 RESID 25 (N): CB 37.600 37.600 40.352 -2.752 RESID 25 (N): H 7.300 7.300 8.455 -1.155 RESID 26 (D): N 118.100 118.100 122.791 -4.691 RESID 26 (D): HA 4.360 4.360 4.266 0.094 RESID 26 (D): C 176.700 176.700 176.125 0.575 RESID 26 (D): CA 56.500 56.500 57.593 -1.093 RESID 26 (D): CB 39.900 39.900 40.795 -0.895 RESID 26 (D): H 8.340 8.340 8.756 -0.416 RESID 27 (E): N 117.600 117.600 117.749 -0.149 RESID 27 (E): HA 4.540 4.540 4.214 0.326 RESID 27 (E): C 175.100 175.100 176.050 -0.950 RESID 27 (E): CA 55.700 55.700 56.180 -0.480 RESID 27 (E): CB 29.500 29.500 28.285 1.215 RESID 27 (E): H 7.190 7.190 7.838 -0.648 RESID 28 (E): N 112.800 112.800 113.817 -1.017 RESID 28 (E): HA 3.590 3.590 3.951 -0.361 RESID 28 (E): C 175.200 175.200 175.384 -0.184 RESID 28 (E): CA 57.800 57.800 57.693 0.107 RESID 28 (E): CB 26.500 26.500 26.985 -0.485 RESID 28 (E): H 8.050 8.050 7.826 0.224 RESID 29 (Q): N 117.200 117.200 117.699 -0.499 RESID 29 (Q): HA 4.280 4.280 4.216 0.064 RESID 29 (Q): C 174.600 174.600 175.516 -0.916 RESID 29 (Q): CA 54.900 54.900 54.607 0.293 RESID 29 (Q): CB 29.300 29.300 28.467 0.833 RESID 29 (Q): H 7.840 7.840 7.684 0.156 RESID 30 (H): HA 6.060 6.060 5.802 0.258 RESID 30 (H): C 175.900 175.900 174.840 1.060 RESID 30 (H): CA 54.700 54.700 53.611 1.089 RESID 30 (H): CB 32.900 32.900 31.959 0.941 RESID 31 (S): N 113.100 113.100 115.700 -2.600 RESID 31 (S): HA 4.740 4.740 4.667 0.073 RESID 31 (S): C 173.200 173.200 171.859 1.341 RESID 31 (S): CA 57.400 57.400 57.880 -0.479 RESID 31 (S): CB 66.600 66.600 64.315 2.285 RESID 31 (S): H 8.850 8.850 8.646 0.204 RESID 32 (L): HA 5.360 5.360 5.072 0.288 RESID 32 (L): C 178.200 178.200 174.871 3.329 RESID 32 (L): CA 56.000 56.000 54.311 1.689 RESID 32 (L): CB 43.700 43.700 43.919 -0.219 RESID 33 (W): N 123.400 123.400 129.773 -6.373 RESID 33 (W): HA 5.300 5.300 4.911 0.389 RESID 33 (W): CA 54.100 54.100 54.175 -0.075 RESID 33 (W): CB 35.500 35.500 33.899 1.601 RESID 33 (W): H 9.170 9.170 9.310 -0.140 RESID 34 (P): HA 3.810 3.810 4.515 -0.705 RESID 34 (P): C 177.400 177.400 177.373 0.027 RESID 34 (P): CA 61.800 61.800 62.039 -0.239 RESID 34 (P): CB 32.000 32.000 33.580 -1.579 RESID 35 (T): N 107.700 107.700 114.606 -6.906 RESID 35 (T): HA 3.730 3.730 4.374 -0.644 RESID 35 (T): C 176.100 176.100 174.925 1.175 RESID 35 (T): CA 63.600 63.600 64.674 -1.074 RESID 35 (T): CB 68.200 68.200 68.288 -0.088 RESID 35 (T): H 7.260 7.260 8.039 -0.779 RESID 36 (F): N 114.500 114.500 119.277 -4.777 RESID 36 (F): HA 4.510 4.510 4.640 -0.130 RESID 36 (F): C 174.500 174.500 175.025 -0.525 RESID 36 (F): CA 56.900 56.900 57.421 -0.521 RESID 36 (F): CB 37.600 37.600 38.516 -0.916 RESID 36 (F): H 6.770 6.770 7.455 -0.685 RESID 37 (A): N 125.300 125.300 121.911 3.389 RESID 37 (A): HA 4.710 4.710 4.688 0.022 RESID 37 (A): C 177.300 177.300 174.997 2.303 RESID 37 (A): CA 50.200 50.200 50.885 -0.685 RESID 37 (A): CB 20.400 20.400 21.488 -1.087 RESID 37 (A): H 6.950 6.950 7.491 -0.541 RESID 38 (D): N 124.500 124.500 121.281 3.219 RESID 38 (D): HA 4.480 4.480 4.865 -0.385 RESID 38 (D): C 176.700 176.700 176.046 0.654 RESID 38 (D): CA 55.000 55.000 53.873 1.127 RESID 38 (D): CB 40.400 40.400 42.607 -2.207 RESID 38 (D): H 8.870 8.870 8.577 0.293 RESID 39 (V): N 126.000 126.000 122.712 3.288 RESID 39 (V): HA 3.360 3.360 3.759 -0.399 RESID 39 (V): CA 61.100 61.100 60.250 0.850 RESID 39 (V): CB 32.200 32.200 31.166 1.034 RESID 39 (V): H 8.650 8.650 8.429 0.221 RESID 40 (P): HA 4.250 4.250 4.355 -0.105 RESID 40 (P): C 175.800 175.800 176.235 -0.435 RESID 40 (P): CA 62.200 62.200 62.636 -0.437 RESID 40 (P): CB 31.700 31.700 31.672 0.028 RESID 41 (A): N 122.700 122.700 125.969 -3.269 RESID 41 (A): HA 4.180 4.180 4.052 0.128 RESID 41 (A): C 179.000 179.000 178.780 0.220 RESID 41 (A): CA 53.300 53.300 53.476 -0.176 RESID 41 (A): CB 18.300 18.300 19.055 -0.755 RESID 41 (A): H 8.280 8.280 8.430 -0.150 RESID 42 (G): N 109.800 109.800 111.557 -1.757 RESID 42 (G): C 173.800 173.800 173.506 0.294 RESID 42 (G): CA 44.700 44.700 44.896 -0.196 RESID 42 (G): H 8.770 8.770 8.345 0.425 RESID 43 (W): N 120.300 120.300 121.597 -1.297 RESID 43 (W): HA 4.950 4.950 5.358 -0.408 RESID 43 (W): C 174.900 174.900 175.992 -1.092 RESID 43 (W): CA 55.700 55.700 56.049 -0.349 RESID 43 (W): CB 32.000 32.000 30.762 1.238 RESID 43 (W): H 7.740 7.740 7.923 -0.183 RESID 44 (R): N 117.700 117.700 122.182 -4.482 RESID 44 (R): HA 4.720 4.720 4.743 -0.023 RESID 44 (R): C 174.900 174.900 175.161 -0.261 RESID 44 (R): CA 53.900 53.900 54.607 -0.707 RESID 44 (R): CB 33.200 33.200 32.485 0.715 RESID 44 (R): H 8.990 8.990 9.060 -0.070 RESID 45 (V): N 122.800 122.800 124.834 -2.034 RESID 45 (V): HA 3.980 3.980 4.146 -0.166 RESID 45 (V): C 177.600 177.600 176.763 0.837 RESID 45 (V): CA 63.700 63.700 63.483 0.217 RESID 45 (V): CB 32.100 32.100 31.442 0.658 RESID 45 (V): H 8.720 8.720 8.614 0.106 RESID 46 (V): N 120.400 120.400 125.351 -4.951 RESID 46 (V): HA 4.680 4.680 4.114 0.566 RESID 46 (V): C 174.200 174.200 175.035 -0.835 RESID 46 (V): CA 60.500 60.500 63.303 -2.803 RESID 46 (V): CB 34.000 34.000 32.795 1.205 RESID 46 (V): H 9.060 9.060 8.716 0.344 RESID 47 (F): N 121.100 121.100 122.072 -0.972 RESID 47 (F): HA 4.450 4.450 4.610 -0.160 RESID 47 (F): CA 58.700 58.700 56.730 1.970 RESID 47 (F): CB 41.700 41.700 41.660 0.040 RESID 47 (F): H 7.680 7.680 8.172 -0.492 RESID 48 (G): N 112.600 112.600 112.499 0.101 RESID 48 (G): C 174.700 174.700 173.839 0.861 RESID 48 (G): CA 42.000 42.000 44.361 -2.361 RESID 48 (G): H 7.380 7.380 8.261 -0.881 RESID 49 (E): N 120.600 120.600 118.788 1.812 RESID 49 (E): HA 4.230 4.230 4.289 -0.059 RESID 49 (E): C 174.900 174.900 175.816 -0.916 RESID 49 (E): CA 56.300 56.300 57.411 -1.111 RESID 49 (E): CB 31.200 31.200 28.915 2.285 RESID 49 (E): H 8.510 8.510 8.558 -0.048 RESID 50 (A): N 126.600 126.600 128.932 -2.332 RESID 50 (A): HA 4.640 4.640 4.656 -0.016 RESID 50 (A): C 175.100 175.100 175.694 -0.594 RESID 50 (A): CA 51.400 51.400 50.334 1.065 RESID 50 (A): CB 23.200 23.200 22.798 0.402 RESID 50 (A): H 9.440 9.440 8.971 0.469 RESID 51 (S): N 115.100 115.100 115.710 -0.610 RESID 51 (S): HA 4.740 4.740 4.102 0.638 RESID 51 (S): C 175.000 175.000 176.053 -1.053 RESID 51 (S): CA 58.100 58.100 59.809 -1.709 RESID 51 (S): CB 64.700 64.700 63.431 1.269 RESID 51 (S): H 8.950 8.950 8.518 0.432 RESID 52 (R): N 123.500 123.500 126.968 -3.468 RESID 52 (R): HA 3.410 3.410 3.845 -0.435 RESID 52 (R): C 178.200 178.200 177.643 0.557 RESID 52 (R): CA 61.000 61.000 59.542 1.458 RESID 52 (R): CB 29.900 29.900 29.976 -0.076 RESID 52 (R): H 9.540 9.540 8.427 1.113 RESID 53 (A): N 118.000 118.000 119.552 -1.552 RESID 53 (A): HA 4.030 4.030 4.029 0.001 RESID 53 (A): C 181.000 181.000 179.309 1.691 RESID 53 (A): CA 55.300 55.300 54.855 0.445 RESID 53 (A): CB 18.100 18.100 18.262 -0.162 RESID 53 (A): H 8.770 8.770 8.588 0.182 RESID 54 (S): N 115.300 115.300 115.111 0.189 RESID 54 (S): HA 4.350 4.350 4.097 0.253 RESID 54 (S): C 177.500 177.500 176.652 0.848 RESID 54 (S): CA 61.900 61.900 61.108 0.792 RESID 54 (S): CB 63.100 63.100 62.888 0.212 RESID 54 (S): H 8.140 8.140 7.896 0.244 RESID 55 (C): N 121.900 121.900 121.468 0.432 RESID 55 (C): HA 4.160 4.160 3.655 0.505 RESID 55 (C): C 176.300 176.300 176.855 -0.555 RESID 55 (C): CA 64.300 64.300 64.045 0.255 RESID 55 (C): CB 27.000 27.000 26.609 0.391 RESID 55 (C): H 8.430 8.430 7.595 0.835 RESID 56 (V): N 121.100 121.100 119.948 1.152 RESID 56 (V): HA 3.490 3.490 3.623 -0.133 RESID 56 (V): C 177.800 177.800 178.270 -0.470 RESID 56 (V): CA 67.000 67.000 66.779 0.221 RESID 56 (V): CB 31.600 31.600 31.022 0.578 RESID 56 (V): H 8.750 8.750 8.368 0.382 RESID 57 (E): N 119.200 119.200 120.674 -1.474 RESID 57 (E): HA 4.070 4.070 3.965 0.105 RESID 57 (E): C 177.900 177.900 178.913 -1.013 RESID 57 (E): CA 59.300 59.300 59.760 -0.460 RESID 57 (E): CB 29.500 29.500 29.607 -0.107 RESID 57 (E): H 7.780 7.780 8.277 -0.497 RESID 58 (Y): N 119.400 119.400 120.244 -0.844 RESID 58 (Y): HA 3.890 3.890 4.200 -0.310 RESID 58 (Y): CA 62.200 62.200 61.696 0.504 RESID 58 (Y): CB 37.200 37.200 38.776 -1.576 RESID 58 (Y): H 7.700 7.700 8.036 -0.336 RESID 59 (V): N 121.500 121.500 118.935 2.565 RESID 59 (V): HA 3.360 3.360 3.388 -0.028 RESID 59 (V): C 176.300 176.300 177.644 -1.344 RESID 59 (V): CA 67.400 67.400 66.636 0.764 RESID 59 (V): CB 31.400 31.400 31.031 0.369 RESID 59 (V): H 8.380 8.380 8.268 0.112 RESID 60 (D): N 120.000 120.000 116.991 3.009 RESID 60 (D): HA 4.410 4.410 4.766 -0.356 RESID 60 (D): C 178.300 178.300 177.931 0.369 RESID 60 (D): CA 57.100 57.100 56.866 0.234 RESID 60 (D): CB 40.600 40.600 41.240 -0.640 RESID 60 (D): H 8.580 8.580 8.391 0.189 RESID 61 (Q): N 114.500 114.500 116.012 -1.512 RESID 61 (Q): HA 4.010 4.010 4.431 -0.421 RESID 61 (Q): C 176.700 176.700 177.140 -0.440 RESID 61 (Q): CA 56.700 56.700 56.559 0.141 RESID 61 (Q): CB 28.800 28.800 29.497 -0.697 RESID 61 (Q): H 7.810 7.810 7.598 0.212 RESID 62 (H): N 115.100 115.100 119.757 -4.657 RESID 62 (H): HA 4.380 4.380 4.434 -0.054 RESID 62 (H): CA 57.300 57.300 56.201 1.099 RESID 62 (H): CB 29.000 29.000 29.455 -0.455 RESID 62 (H): H 7.730 7.730 7.713 0.017 RESID 63 (W): N 121.500 121.500 117.789 3.711 RESID 63 (W): CA 58.800 58.800 59.232 -0.432 RESID 63 (W): CB 29.700 29.700 29.704 -0.004 RESID 63 (W): H 8.180 8.180 7.743 0.437 RESID 64 (T): N 114.900 114.900 108.249 6.651 RESID 64 (T): HA 4.180 4.180 3.941 0.239 RESID 64 (T): CA 62.100 62.100 63.228 -1.128 RESID 64 (T): CB 69.500 69.500 67.790 1.710 RESID 64 (T): H 7.940 7.940 8.107 -0.167 RESID 65 (D): N 122.900 122.900 118.498 4.402 RESID 65 (D): CA 54.400 54.400 54.593 -0.193 RESID 65 (D): CB 41.100 41.100 41.457 -0.357 RESID 65 (D): H 8.340 8.340 8.103 0.237 RESID 66 (I): N 122.200 122.200 123.028 -0.828 RESID 66 (I): HA 4.160 4.160 4.067 0.093 RESID 66 (I): CA 61.100 61.100 61.556 -0.456 RESID 66 (I): CB 38.500 38.500 38.529 -0.029 RESID 66 (I): H 8.250 8.250 8.335 -0.085 RESID 67 (R): N 124.000 124.000 125.252 -1.252 RESID 67 (R): CA 53.900 53.900 57.599 -3.699 RESID 67 (R): CB 30.000 30.000 29.017 0.983 RESID 67 (R): H 8.490 8.490 8.443 0.047 RESID 68 (P): HA 4.440 4.440 4.443 -0.003 RESID 68 (P): CA 63.100 63.100 62.901 0.199 RESID 68 (P): CB 32.100 32.100 31.924 0.176 RESID 69 (K): HA 4.330 4.330 4.422 -0.092 RESID 69 (K): C 175.900 175.900 176.402 -0.502 RESID 69 (K): CA 56.300 56.300 56.286 0.014 RESID 69 (K): CB 33.000 33.000 32.496 0.504 RESID 69 (K): H 8.270 8.270 8.450 -0.180 RESID 70 (S): N 122.300 122.300 117.916 4.384 RESID 70 (S): HA 4.580 4.580 4.698 -0.118 RESID 70 (S): CA 59.900 59.900 57.518 2.382 RESID 70 (S): CB 65.100 65.100 63.999 1.101 RESID 70 (S): H 8.140 8.140 8.564 -0.424 RESID 75 (L): HA 4.320 4.320 4.502 -0.182 RESID 75 (L): CA 55.400 55.400 55.268 0.132 RESID 75 (L): CB 42.100 42.100 43.661 -1.561 RESID 76 (A): N 124.000 124.000 125.958 -1.958 RESID 76 (A): HA 4.330 4.330 4.435 -0.105 RESID 76 (A): CA 52.700 52.700 53.263 -0.563 RESID 76 (A): CB 19.000 19.000 19.100 -0.100 RESID 76 (A): H 8.200 8.200 8.563 -0.363 RESID 77 (S): N 114.100 114.100 111.653 2.447 RESID 77 (S): HA 4.450 4.450 5.086 -0.636 RESID 77 (S): CA 58.200 58.200 57.861 0.339 RESID 77 (S): CB 63.900 63.900 65.677 -1.777 RESID 77 (S): H 8.210 8.210 8.094 0.116 RESID 78 (G): N 110.500 110.500 108.245 2.255 RESID 78 (G): CA 45.400 45.400 44.786 0.614 RESID 78 (G): H 8.390 8.390 8.500 -0.110 RESID 79 (Q): N 119.600 119.600 119.876 -0.276 RESID 79 (Q): CA 55.600 55.600 55.008 0.592 RESID 79 (Q): CB 29.600 29.600 30.531 -0.931 RESID 79 (Q): H 8.250 8.250 9.624 -1.374 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.293 ----- ----- RESID 10 (D): -0.556 0.083 -0.204 0.831 -0.616 0.734 RESID 11 (N): -1.201 0.043 ----- -0.804 0.116 -0.265 RESID 12 (P): ----- -0.316 0.840 0.596 -0.495 ----- RESID 13 (F): -0.283 0.017 0.925 0.346 -0.138 0.401 RESID 14 (D): 3.575 -0.025 0.397 1.180 0.914 0.000 RESID 15 (D): -2.634 -0.143 -0.688 -0.600 -0.107 0.013 RESID 16 (E): -1.866 0.303 -0.481 -1.364 0.806 -0.288 RESID 17 (D): 0.464 0.384 -0.547 -0.852 1.160 0.063 RESID 18 (G): 1.053 ----- 0.119 0.869 ----- 0.321 RESID 19 (M): -2.099 0.357 1.061 -1.625 1.375 -0.467 RESID 20 (F): 0.383 0.279 -0.630 2.858 3.933 0.787 RESID 21 (F): -0.361 0.326 2.822 -0.005 3.461 1.119 RESID 22 (V): -4.431 ----- -0.464 0.718 0.673 0.122 RESID 23 (L): -0.438 0.059 0.115 -1.136 1.384 0.619 RESID 24 (I): -0.721 0.297 0.887 -0.154 0.898 0.457 RESID 25 (N): -0.884 -0.178 1.738 -1.145 -2.752 -1.155 RESID 26 (D): -4.691 0.094 0.575 -1.093 -0.895 -0.416 RESID 27 (E): -0.149 0.326 -0.950 -0.480 1.215 -0.648 RESID 28 (E): -1.017 -0.361 -0.184 0.107 -0.485 0.224 RESID 29 (Q): -0.499 0.064 -0.916 0.293 0.833 0.156 RESID 30 (H): ----- 0.258 1.060 1.089 0.941 ----- RESID 31 (S): -2.600 0.073 1.341 -0.479 2.285 0.204 RESID 32 (L): ----- 0.288 3.329 1.689 -0.219 ----- RESID 33 (W): -6.373 0.389 ----- -0.075 1.601 -0.140 RESID 34 (P): ----- -0.705 0.027 -0.239 -1.579 ----- RESID 35 (T): -6.906 -0.644 1.175 -1.074 -0.088 -0.779 RESID 36 (F): -4.777 -0.130 -0.525 -0.521 -0.916 -0.685 RESID 37 (A): 3.389 0.022 2.303 -0.685 -1.087 -0.541 RESID 38 (D): 3.219 -0.385 0.654 1.127 -2.207 0.293 RESID 39 (V): 3.288 -0.399 ----- 0.850 1.034 0.221 RESID 40 (P): ----- -0.105 -0.435 -0.437 0.028 ----- RESID 41 (A): -3.269 0.128 0.220 -0.176 -0.755 -0.150 RESID 42 (G): -1.757 ----- 0.294 -0.196 ----- 0.425 RESID 43 (W): -1.297 -0.408 -1.092 -0.349 1.238 -0.183 RESID 44 (R): -4.482 -0.023 -0.261 -0.707 0.715 -0.070 RESID 45 (V): -2.034 -0.166 0.837 0.217 0.658 0.106 RESID 46 (V): -4.951 0.566 -0.835 -2.803 1.205 0.344 RESID 47 (F): -0.972 -0.160 ----- 1.970 0.040 -0.492 RESID 48 (G): 0.101 ----- 0.861 -2.361 ----- -0.881 RESID 49 (E): 1.812 -0.059 -0.916 -1.111 2.285 -0.048 RESID 50 (A): -2.332 -0.016 -0.594 1.065 0.402 0.469 RESID 51 (S): -0.610 0.638 -1.053 -1.709 1.269 0.432 RESID 52 (R): -3.468 -0.435 0.557 1.458 -0.076 1.113 RESID 53 (A): -1.552 0.001 1.691 0.445 -0.162 0.182 RESID 54 (S): 0.189 0.253 0.848 0.792 0.212 0.244 RESID 55 (C): 0.432 0.505 -0.555 0.255 0.391 0.835 RESID 56 (V): 1.152 -0.133 -0.470 0.221 0.578 0.382 RESID 57 (E): -1.474 0.105 -1.013 -0.460 -0.107 -0.497 RESID 58 (Y): -0.844 -0.310 ----- 0.504 -1.576 -0.336 RESID 59 (V): 2.565 -0.028 -1.344 0.764 0.369 0.112 RESID 60 (D): 3.009 -0.356 0.369 0.234 -0.640 0.189 RESID 61 (Q): -1.512 -0.421 -0.440 0.141 -0.697 0.212 RESID 62 (H): -4.657 -0.054 ----- 1.099 -0.455 0.017 RESID 63 (W): 3.711 ----- ----- -0.432 -0.004 0.437 RESID 64 (T): 6.651 0.239 ----- -1.128 1.710 -0.167 RESID 65 (D): 4.402 ----- ----- -0.193 -0.357 0.237 RESID 66 (I): -0.828 0.093 ----- -0.456 -0.029 -0.085 RESID 67 (R): -1.252 ----- ----- -3.699 0.983 0.047 RESID 68 (P): ----- -0.003 ----- 0.199 0.176 ----- RESID 69 (K): ----- -0.092 -0.502 0.014 0.504 -0.180 RESID 70 (S): 4.384 -0.118 ----- 2.382 1.101 -0.424 RESID 75 (L): ----- -0.182 ----- 0.132 -1.561 ----- RESID 76 (A): -1.958 -0.105 ----- -0.563 -0.100 -0.363 RESID 77 (S): 2.447 -0.636 ----- 0.339 -1.777 0.116 RESID 78 (G): 2.255 ----- ----- 0.614 ----- -0.110 RESID 79 (Q): -0.276 ----- ----- 0.592 -0.931 -1.374 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 58 Average Difference: 0.578 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 66 Average Difference: 0.062 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 48 Average Difference: -0.207 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 68 Average Difference: 0.031 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 63 Average Difference: -0.236 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 59 Average Difference: -0.015 +/- 0.494 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.592 -0.132 RESID 2 (P): CA 63.400 63.400 63.041 0.359 RESID 2 (P): CB 32.100 32.100 32.356 -0.256 RESID 3 (G): CA 45.100 45.100 44.587 0.513 RESID 10 (D): N 121.500 121.500 121.879 -0.379 RESID 10 (D): HA 4.600 4.600 4.716 -0.116 RESID 10 (D): C 175.300 175.300 174.747 0.553 RESID 10 (D): CA 54.500 54.500 53.597 0.902 RESID 10 (D): CB 40.900 40.900 41.434 -0.534 RESID 10 (D): H 8.420 8.420 8.291 0.129 RESID 11 (N): N 118.400 118.400 118.682 -0.282 RESID 11 (N): HA 4.950 4.950 4.744 0.206 RESID 11 (N): CA 50.800 50.800 50.712 0.089 RESID 11 (N): CB 39.100 39.100 38.379 0.721 RESID 11 (N): H 8.270 8.270 8.379 -0.109 RESID 12 (P): HA 4.380 4.380 4.321 0.059 RESID 12 (P): C 177.100 177.100 176.341 0.759 RESID 12 (P): CA 63.700 63.700 63.988 -0.288 RESID 12 (P): CB 31.900 31.900 31.814 0.086 RESID 13 (F): N 117.500 117.500 114.072 3.428 RESID 13 (F): HA 4.500 4.500 4.741 -0.241 RESID 13 (F): C 175.700 175.700 174.688 1.012 RESID 13 (F): CA 58.300 58.300 55.428 2.872 RESID 13 (F): CB 38.700 38.700 38.682 0.018 RESID 13 (F): H 8.120 8.120 6.822 1.298 RESID 14 (D): N 120.000 120.000 121.461 -1.461 RESID 14 (D): HA 4.620 4.620 4.618 0.002 RESID 14 (D): C 175.800 175.800 175.312 0.488 RESID 14 (D): CA 54.400 54.400 53.359 1.041 RESID 14 (D): CB 41.400 41.400 41.432 -0.032 RESID 14 (D): H 8.010 8.010 7.508 0.502 RESID 15 (D): N 119.900 119.900 119.221 0.679 RESID 15 (D): HA 4.610 4.610 4.649 -0.039 RESID 15 (D): C 176.700 176.700 177.577 -0.877 RESID 15 (D): CA 54.500 54.500 53.849 0.651 RESID 15 (D): CB 41.200 41.200 42.369 -1.169 RESID 15 (D): H 7.900 7.900 8.134 -0.234 RESID 16 (E): N 122.700 122.700 123.369 -0.669 RESID 16 (E): HA 4.230 4.230 4.009 0.221 RESID 16 (E): C 176.600 176.600 177.710 -1.110 RESID 16 (E): CA 57.400 57.400 59.483 -2.083 RESID 16 (E): CB 30.100 30.100 29.426 0.674 RESID 16 (E): H 8.610 8.610 8.834 -0.224 RESID 17 (D): N 119.500 119.500 119.100 0.400 RESID 17 (D): HA 4.850 4.850 4.453 0.397 RESID 17 (D): C 176.300 176.300 176.443 -0.143 RESID 17 (D): CA 54.300 54.300 55.042 -0.742 RESID 17 (D): CB 41.600 41.600 41.295 0.305 RESID 17 (D): H 8.490 8.490 7.996 0.494 RESID 18 (G): N 107.700 107.700 107.647 0.053 RESID 18 (G): C 172.700 172.700 173.487 -0.787 RESID 18 (G): CA 44.900 44.900 44.650 0.251 RESID 18 (G): H 8.070 8.070 7.601 0.469 RESID 19 (M): N 117.400 117.400 123.713 -6.313 RESID 19 (M): HA 4.890 4.890 4.153 0.737 RESID 19 (M): C 176.000 176.000 175.225 0.775 RESID 19 (M): CA 53.700 53.700 56.344 -2.644 RESID 19 (M): CB 35.100 35.100 32.571 2.530 RESID 19 (M): H 7.820 7.820 8.149 -0.329 RESID 20 (F): N 120.100 120.100 120.367 -0.267 RESID 20 (F): HA 5.010 5.010 4.512 0.498 RESID 20 (F): C 174.200 174.200 174.648 -0.448 RESID 20 (F): CA 57.400 57.400 55.111 2.289 RESID 20 (F): CB 45.800 45.800 42.088 3.712 RESID 20 (F): H 9.370 9.370 8.631 0.739 RESID 21 (F): N 115.200 115.200 114.600 0.600 RESID 21 (F): HA 5.630 5.630 5.350 0.280 RESID 21 (F): C 177.500 177.500 174.556 2.944 RESID 21 (F): CA 55.500 55.500 55.563 -0.063 RESID 21 (F): CB 44.100 44.100 41.296 2.804 RESID 21 (F): H 9.600 9.600 8.555 1.045 RESID 22 (V): N 116.600 116.600 119.891 -3.291 RESID 22 (V): C 175.000 175.000 175.539 -0.539 RESID 22 (V): CA 62.700 62.700 61.447 1.253 RESID 22 (V): CB 32.800 32.800 32.452 0.348 RESID 22 (V): H 8.750 8.750 8.659 0.091 RESID 23 (L): N 126.500 126.500 127.326 -0.826 RESID 23 (L): HA 5.640 5.640 5.628 0.012 RESID 23 (L): C 176.200 176.200 176.208 -0.008 RESID 23 (L): CA 51.800 51.800 53.072 -1.272 RESID 23 (L): CB 46.700 46.700 44.995 1.705 RESID 23 (L): H 9.530 9.530 8.926 0.604 RESID 24 (I): N 117.700 117.700 117.836 -0.136 RESID 24 (I): HA 5.690 5.690 5.212 0.478 RESID 24 (I): C 174.300 174.300 173.574 0.726 RESID 24 (I): CA 58.900 58.900 59.054 -0.154 RESID 24 (I): CB 43.600 43.600 42.433 1.167 RESID 24 (I): H 9.300 9.300 8.799 0.501 RESID 25 (N): N 122.500 122.500 122.681 -0.181 RESID 25 (N): HA 4.700 4.700 4.874 -0.174 RESID 25 (N): C 177.700 177.700 175.462 2.238 RESID 25 (N): CA 49.700 49.700 51.136 -1.437 RESID 25 (N): CB 37.600 37.600 40.851 -3.251 RESID 25 (N): H 7.300 7.300 8.076 -0.776 RESID 26 (D): N 118.100 118.100 123.060 -4.960 RESID 26 (D): HA 4.360 4.360 4.373 -0.013 RESID 26 (D): C 176.700 176.700 175.873 0.827 RESID 26 (D): CA 56.500 56.500 56.872 -0.372 RESID 26 (D): CB 39.900 39.900 40.676 -0.776 RESID 26 (D): H 8.340 8.340 8.891 -0.551 RESID 27 (E): N 117.600 117.600 116.139 1.461 RESID 27 (E): HA 4.540 4.540 4.358 0.182 RESID 27 (E): C 175.100 175.100 175.717 -0.617 RESID 27 (E): CA 55.700 55.700 55.842 -0.142 RESID 27 (E): CB 29.500 29.500 28.206 1.294 RESID 27 (E): H 7.190 7.190 7.911 -0.721 RESID 28 (E): N 112.800 112.800 116.227 -3.427 RESID 28 (E): HA 3.590 3.590 3.952 -0.362 RESID 28 (E): C 175.200 175.200 176.298 -1.098 RESID 28 (E): CA 57.800 57.800 57.685 0.115 RESID 28 (E): CB 26.500 26.500 27.608 -1.107 RESID 28 (E): H 8.050 8.050 8.451 -0.401 RESID 29 (Q): N 117.200 117.200 117.060 0.140 RESID 29 (Q): HA 4.280 4.280 4.304 -0.024 RESID 29 (Q): C 174.600 174.600 175.199 -0.599 RESID 29 (Q): CA 54.900 54.900 56.456 -1.556 RESID 29 (Q): CB 29.300 29.300 29.904 -0.604 RESID 29 (Q): H 7.840 7.840 7.534 0.306 RESID 30 (H): HA 6.060 6.060 5.813 0.247 RESID 30 (H): C 175.900 175.900 174.483 1.417 RESID 30 (H): CA 54.700 54.700 53.896 0.804 RESID 30 (H): CB 32.900 32.900 33.620 -0.720 RESID 31 (S): N 113.100 113.100 114.475 -1.375 RESID 31 (S): HA 4.740 4.740 4.679 0.061 RESID 31 (S): C 173.200 173.200 172.048 1.152 RESID 31 (S): CA 57.400 57.400 58.727 -1.327 RESID 31 (S): CB 66.600 66.600 64.146 2.454 RESID 31 (S): H 8.850 8.850 9.026 -0.176 RESID 32 (L): HA 5.360 5.360 4.954 0.406 RESID 32 (L): C 178.200 178.200 175.545 2.655 RESID 32 (L): CA 56.000 56.000 54.561 1.439 RESID 32 (L): CB 43.700 43.700 43.286 0.414 RESID 33 (W): N 123.400 123.400 129.364 -5.964 RESID 33 (W): HA 5.300 5.300 5.056 0.244 RESID 33 (W): CA 54.100 54.100 54.334 -0.234 RESID 33 (W): CB 35.500 35.500 33.789 1.711 RESID 33 (W): H 9.170 9.170 9.352 -0.182 RESID 34 (P): HA 3.810 3.810 4.415 -0.605 RESID 34 (P): C 177.400 177.400 177.295 0.105 RESID 34 (P): CA 61.800 61.800 62.058 -0.258 RESID 34 (P): CB 32.000 32.000 33.474 -1.474 RESID 35 (T): N 107.700 107.700 114.706 -7.006 RESID 35 (T): HA 3.730 3.730 4.261 -0.531 RESID 35 (T): C 176.100 176.100 174.911 1.189 RESID 35 (T): CA 63.600 63.600 64.857 -1.257 RESID 35 (T): CB 68.200 68.200 68.237 -0.037 RESID 35 (T): H 7.260 7.260 7.952 -0.692 RESID 36 (F): N 114.500 114.500 117.949 -3.449 RESID 36 (F): HA 4.510 4.510 4.556 -0.046 RESID 36 (F): C 174.500 174.500 174.646 -0.146 RESID 36 (F): CA 56.900 56.900 56.783 0.117 RESID 36 (F): CB 37.600 37.600 38.189 -0.589 RESID 36 (F): H 6.770 6.770 7.296 -0.526 RESID 37 (A): N 125.300 125.300 121.558 3.742 RESID 37 (A): HA 4.710 4.710 4.523 0.187 RESID 37 (A): C 177.300 177.300 175.121 2.179 RESID 37 (A): CA 50.200 50.200 51.097 -0.897 RESID 37 (A): CB 20.400 20.400 21.529 -1.129 RESID 37 (A): H 6.950 6.950 7.320 -0.370 RESID 38 (D): N 124.500 124.500 120.631 3.869 RESID 38 (D): HA 4.480 4.480 4.865 -0.385 RESID 38 (D): C 176.700 176.700 176.057 0.643 RESID 38 (D): CA 55.000 55.000 54.026 0.973 RESID 38 (D): CB 40.400 40.400 42.658 -2.258 RESID 38 (D): H 8.870 8.870 8.541 0.329 RESID 39 (V): N 126.000 126.000 123.068 2.932 RESID 39 (V): HA 3.360 3.360 3.625 -0.265 RESID 39 (V): CA 61.100 61.100 59.926 1.174 RESID 39 (V): CB 32.200 32.200 31.230 0.970 RESID 39 (V): H 8.650 8.650 8.397 0.253 RESID 40 (P): HA 4.250 4.250 4.384 -0.134 RESID 40 (P): C 175.800 175.800 176.299 -0.499 RESID 40 (P): CA 62.200 62.200 62.706 -0.506 RESID 40 (P): CB 31.700 31.700 31.841 -0.141 RESID 41 (A): N 122.700 122.700 125.515 -2.815 RESID 41 (A): HA 4.180 4.180 4.048 0.132 RESID 41 (A): C 179.000 179.000 178.792 0.208 RESID 41 (A): CA 53.300 53.300 53.437 -0.137 RESID 41 (A): CB 18.300 18.300 19.018 -0.718 RESID 41 (A): H 8.280 8.280 8.408 -0.128 RESID 42 (G): N 109.800 109.800 111.871 -2.071 RESID 42 (G): C 173.800 173.800 173.439 0.361 RESID 42 (G): CA 44.700 44.700 44.883 -0.183 RESID 42 (G): H 8.770 8.770 8.366 0.404 RESID 43 (W): N 120.300 120.300 120.892 -0.592 RESID 43 (W): HA 4.950 4.950 5.338 -0.388 RESID 43 (W): C 174.900 174.900 175.887 -0.987 RESID 43 (W): CA 55.700 55.700 56.218 -0.518 RESID 43 (W): CB 32.000 32.000 31.370 0.630 RESID 43 (W): H 7.740 7.740 7.894 -0.154 RESID 44 (R): N 117.700 117.700 120.899 -3.199 RESID 44 (R): HA 4.720 4.720 4.780 -0.060 RESID 44 (R): C 174.900 174.900 174.746 0.154 RESID 44 (R): CA 53.900 53.900 54.519 -0.619 RESID 44 (R): CB 33.200 33.200 33.572 -0.372 RESID 44 (R): H 8.990 8.990 9.044 -0.055 RESID 45 (V): N 122.800 122.800 123.810 -1.010 RESID 45 (V): HA 3.980 3.980 4.195 -0.215 RESID 45 (V): C 177.600 177.600 176.713 0.887 RESID 45 (V): CA 63.700 63.700 63.595 0.105 RESID 45 (V): CB 32.100 32.100 31.578 0.522 RESID 45 (V): H 8.720 8.720 8.554 0.166 RESID 46 (V): N 120.400 120.400 125.444 -5.044 RESID 46 (V): HA 4.680 4.680 4.308 0.372 RESID 46 (V): C 174.200 174.200 175.218 -1.018 RESID 46 (V): CA 60.500 60.500 63.687 -3.187 RESID 46 (V): CB 34.000 34.000 33.001 0.999 RESID 46 (V): H 9.060 9.060 8.683 0.377 RESID 47 (F): N 121.100 121.100 122.351 -1.251 RESID 47 (F): HA 4.450 4.450 4.624 -0.174 RESID 47 (F): CA 58.700 58.700 56.486 2.215 RESID 47 (F): CB 41.700 41.700 41.328 0.372 RESID 47 (F): H 7.680 7.680 8.177 -0.497 RESID 48 (G): N 112.600 112.600 113.358 -0.758 RESID 48 (G): C 174.700 174.700 173.942 0.758 RESID 48 (G): CA 42.000 42.000 44.548 -2.548 RESID 48 (G): H 7.380 7.380 8.236 -0.856 RESID 49 (E): N 120.600 120.600 119.861 0.739 RESID 49 (E): HA 4.230 4.230 4.461 -0.231 RESID 49 (E): C 174.900 174.900 176.290 -1.390 RESID 49 (E): CA 56.300 56.300 58.407 -2.107 RESID 49 (E): CB 31.200 31.200 29.096 2.104 RESID 49 (E): H 8.510 8.510 8.585 -0.075 RESID 50 (A): N 126.600 126.600 127.266 -0.666 RESID 50 (A): HA 4.640 4.640 4.754 -0.114 RESID 50 (A): C 175.100 175.100 175.293 -0.193 RESID 50 (A): CA 51.400 51.400 50.729 0.671 RESID 50 (A): CB 23.200 23.200 22.991 0.209 RESID 50 (A): H 9.440 9.440 8.863 0.577 RESID 51 (S): N 115.100 115.100 114.559 0.541 RESID 51 (S): HA 4.740 4.740 4.167 0.573 RESID 51 (S): C 175.000 175.000 175.961 -0.961 RESID 51 (S): CA 58.100 58.100 58.009 0.091 RESID 51 (S): CB 64.700 64.700 63.904 0.795 RESID 51 (S): H 8.950 8.950 8.757 0.193 RESID 52 (R): N 123.500 123.500 126.556 -3.056 RESID 52 (R): HA 3.410 3.410 3.964 -0.554 RESID 52 (R): C 178.200 178.200 177.616 0.584 RESID 52 (R): CA 61.000 61.000 59.228 1.772 RESID 52 (R): CB 29.900 29.900 29.877 0.023 RESID 52 (R): H 9.540 9.540 8.157 1.383 RESID 53 (A): N 118.000 118.000 119.890 -1.890 RESID 53 (A): HA 4.030 4.030 4.000 0.030 RESID 53 (A): C 181.000 181.000 179.607 1.393 RESID 53 (A): CA 55.300 55.300 55.189 0.111 RESID 53 (A): CB 18.100 18.100 17.934 0.166 RESID 53 (A): H 8.770 8.770 8.270 0.500 RESID 54 (S): N 115.300 115.300 115.201 0.099 RESID 54 (S): HA 4.350 4.350 4.190 0.160 RESID 54 (S): C 177.500 177.500 176.286 1.214 RESID 54 (S): CA 61.900 61.900 61.972 -0.072 RESID 54 (S): CB 63.100 63.100 62.775 0.325 RESID 54 (S): H 8.140 8.140 7.568 0.572 RESID 55 (C): N 121.900 121.900 120.903 0.997 RESID 55 (C): HA 4.160 4.160 3.582 0.578 RESID 55 (C): C 176.300 176.300 176.826 -0.526 RESID 55 (C): CA 64.300 64.300 64.219 0.081 RESID 55 (C): CB 27.000 27.000 26.920 0.080 RESID 55 (C): H 8.430 8.430 7.755 0.675 RESID 56 (V): N 121.100 121.100 119.957 1.143 RESID 56 (V): HA 3.490 3.490 3.576 -0.086 RESID 56 (V): C 177.800 177.800 177.935 -0.135 RESID 56 (V): CA 67.000 67.000 67.012 -0.012 RESID 56 (V): CB 31.600 31.600 31.293 0.307 RESID 56 (V): H 8.750 8.750 8.707 0.043 RESID 57 (E): N 119.200 119.200 120.248 -1.048 RESID 57 (E): HA 4.070 4.070 3.912 0.158 RESID 57 (E): C 177.900 177.900 178.436 -0.536 RESID 57 (E): CA 59.300 59.300 59.656 -0.356 RESID 57 (E): CB 29.500 29.500 29.653 -0.153 RESID 57 (E): H 7.780 7.780 7.900 -0.120 RESID 58 (Y): N 119.400 119.400 120.543 -1.143 RESID 58 (Y): HA 3.890 3.890 4.213 -0.323 RESID 58 (Y): CA 62.200 62.200 61.843 0.357 RESID 58 (Y): CB 37.200 37.200 38.670 -1.470 RESID 58 (Y): H 7.700 7.700 8.063 -0.363 RESID 59 (V): N 121.500 121.500 118.751 2.749 RESID 59 (V): HA 3.360 3.360 3.676 -0.316 RESID 59 (V): C 176.300 176.300 177.240 -0.940 RESID 59 (V): CA 67.400 67.400 66.761 0.639 RESID 59 (V): CB 31.400 31.400 31.329 0.071 RESID 59 (V): H 8.380 8.380 8.218 0.162 RESID 60 (D): N 120.000 120.000 117.083 2.917 RESID 60 (D): HA 4.410 4.410 4.426 -0.016 RESID 60 (D): C 178.300 178.300 179.558 -1.258 RESID 60 (D): CA 57.100 57.100 56.816 0.284 RESID 60 (D): CB 40.600 40.600 41.251 -0.651 RESID 60 (D): H 8.580 8.580 7.852 0.728 RESID 61 (Q): N 114.500 114.500 117.801 -3.301 RESID 61 (Q): HA 4.010 4.010 4.070 -0.060 RESID 61 (Q): C 176.700 176.700 178.328 -1.628 RESID 61 (Q): CA 56.700 56.700 57.821 -1.121 RESID 61 (Q): CB 28.800 28.800 28.542 0.258 RESID 61 (Q): H 7.810 7.810 7.972 -0.162 RESID 62 (H): N 115.100 115.100 118.919 -3.819 RESID 62 (H): HA 4.380 4.380 4.479 -0.099 RESID 62 (H): CA 57.300 57.300 55.159 2.141 RESID 62 (H): CB 29.000 29.000 29.202 -0.202 RESID 62 (H): H 7.730 7.730 7.877 -0.147 RESID 63 (W): N 121.500 121.500 120.168 1.332 RESID 63 (W): CA 58.800 58.800 59.484 -0.684 RESID 63 (W): CB 29.700 29.700 29.320 0.380 RESID 63 (W): H 8.180 8.180 7.348 0.832 RESID 64 (T): N 114.900 114.900 108.837 6.063 RESID 64 (T): HA 4.180 4.180 4.084 0.096 RESID 64 (T): CA 62.100 62.100 61.302 0.798 RESID 64 (T): CB 69.500 69.500 68.753 0.747 RESID 64 (T): H 7.940 7.940 7.366 0.574 RESID 65 (D): N 122.900 122.900 120.117 2.783 RESID 65 (D): CA 54.400 54.400 53.336 1.064 RESID 65 (D): CB 41.100 41.100 41.625 -0.525 RESID 65 (D): H 8.340 8.340 7.243 1.097 RESID 66 (I): N 122.200 122.200 122.153 0.047 RESID 66 (I): HA 4.160 4.160 4.009 0.151 RESID 66 (I): CA 61.100 61.100 61.470 -0.370 RESID 66 (I): CB 38.500 38.500 39.158 -0.658 RESID 66 (I): H 8.250 8.250 8.643 -0.393 RESID 67 (R): N 124.000 124.000 117.822 6.178 RESID 67 (R): CA 53.900 53.900 55.812 -1.912 RESID 67 (R): CB 30.000 30.000 28.439 1.561 RESID 67 (R): H 8.490 8.490 7.890 0.600 RESID 68 (P): HA 4.440 4.440 4.345 0.095 RESID 68 (P): CA 63.100 63.100 63.828 -0.728 RESID 68 (P): CB 32.100 32.100 31.824 0.276 RESID 69 (K): HA 4.330 4.330 4.483 -0.153 RESID 69 (K): C 175.900 175.900 174.341 1.559 RESID 69 (K): CA 56.300 56.300 55.906 0.394 RESID 69 (K): CB 33.000 33.000 35.186 -2.186 RESID 69 (K): H 8.270 8.270 7.641 0.629 RESID 70 (S): N 122.300 122.300 118.223 4.077 RESID 70 (S): HA 4.580 4.580 4.813 -0.233 RESID 70 (S): CA 59.900 59.900 57.253 2.647 RESID 70 (S): CB 65.100 65.100 65.496 -0.396 RESID 70 (S): H 8.140 8.140 8.376 -0.236 RESID 75 (L): HA 4.320 4.320 4.822 -0.502 RESID 75 (L): CA 55.400 55.400 54.847 0.553 RESID 75 (L): CB 42.100 42.100 43.866 -1.766 RESID 76 (A): N 124.000 124.000 126.816 -2.816 RESID 76 (A): HA 4.330 4.330 4.810 -0.480 RESID 76 (A): CA 52.700 52.700 51.546 1.154 RESID 76 (A): CB 19.000 19.000 19.608 -0.608 RESID 76 (A): H 8.200 8.200 8.545 -0.345 RESID 77 (S): N 114.100 114.100 119.362 -5.262 RESID 77 (S): HA 4.450 4.450 4.610 -0.160 RESID 77 (S): CA 58.200 58.200 57.860 0.340 RESID 77 (S): CB 63.900 63.900 62.464 1.437 RESID 77 (S): H 8.210 8.210 8.894 -0.684 RESID 78 (G): N 110.500 110.500 111.836 -1.336 RESID 78 (G): CA 45.400 45.400 45.179 0.221 RESID 78 (G): H 8.390 8.390 7.706 0.684 RESID 79 (Q): N 119.600 119.600 121.457 -1.857 RESID 79 (Q): CA 55.600 55.600 55.631 -0.031 RESID 79 (Q): CB 29.600 29.600 27.667 1.933 RESID 79 (Q): H 8.250 8.250 8.511 -0.261 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.513 ----- ----- RESID 10 (D): -0.379 -0.116 0.553 0.902 -0.534 0.129 RESID 11 (N): -0.282 0.206 ----- 0.089 0.721 -0.109 RESID 12 (P): ----- 0.059 0.759 -0.288 0.086 ----- RESID 13 (F): 3.428 -0.241 1.012 2.872 0.018 1.298 RESID 14 (D): -1.461 0.002 0.488 1.041 -0.032 0.502 RESID 15 (D): 0.679 -0.039 -0.877 0.651 -1.169 -0.234 RESID 16 (E): -0.669 0.221 -1.110 -2.083 0.674 -0.224 RESID 17 (D): 0.400 0.397 -0.143 -0.742 0.305 0.494 RESID 18 (G): 0.053 ----- -0.787 0.251 ----- 0.469 RESID 19 (M): -6.313 0.737 0.775 -2.644 2.530 -0.329 RESID 20 (F): -0.267 0.498 -0.448 2.289 3.712 0.739 RESID 21 (F): 0.600 0.280 2.944 -0.063 2.804 1.045 RESID 22 (V): -3.291 ----- -0.539 1.253 0.348 0.091 RESID 23 (L): -0.826 0.012 -0.008 -1.272 1.705 0.604 RESID 24 (I): -0.136 0.478 0.726 -0.154 1.167 0.501 RESID 25 (N): -0.181 -0.174 2.238 -1.437 -3.251 -0.776 RESID 26 (D): -4.960 -0.013 0.827 -0.372 -0.776 -0.551 RESID 27 (E): 1.461 0.182 -0.617 -0.142 1.294 -0.721 RESID 28 (E): -3.427 -0.362 -1.098 0.115 -1.107 -0.401 RESID 29 (Q): 0.140 -0.024 -0.599 -1.556 -0.604 0.306 RESID 30 (H): ----- 0.247 1.417 0.804 -0.720 ----- RESID 31 (S): -1.375 0.061 1.152 -1.327 2.454 -0.176 RESID 32 (L): ----- 0.406 2.655 1.439 0.414 ----- RESID 33 (W): -5.964 0.244 ----- -0.234 1.711 -0.182 RESID 34 (P): ----- -0.605 0.105 -0.258 -1.474 ----- RESID 35 (T): -7.006 -0.531 1.189 -1.257 -0.037 -0.692 RESID 36 (F): -3.449 -0.046 -0.146 0.117 -0.589 -0.526 RESID 37 (A): 3.742 0.187 2.179 -0.897 -1.129 -0.370 RESID 38 (D): 3.869 -0.385 0.643 0.973 -2.258 0.329 RESID 39 (V): 2.932 -0.265 ----- 1.174 0.970 0.253 RESID 40 (P): ----- -0.134 -0.499 -0.506 -0.141 ----- RESID 41 (A): -2.815 0.132 0.208 -0.137 -0.718 -0.128 RESID 42 (G): -2.071 ----- 0.361 -0.183 ----- 0.404 RESID 43 (W): -0.592 -0.388 -0.987 -0.518 0.630 -0.154 RESID 44 (R): -3.199 -0.060 0.154 -0.619 -0.372 -0.055 RESID 45 (V): -1.010 -0.215 0.887 0.105 0.522 0.166 RESID 46 (V): -5.044 0.372 -1.018 -3.187 0.999 0.377 RESID 47 (F): -1.251 -0.174 ----- 2.215 0.372 -0.497 RESID 48 (G): -0.758 ----- 0.758 -2.548 ----- -0.856 RESID 49 (E): 0.739 -0.231 -1.390 -2.107 2.104 -0.075 RESID 50 (A): -0.666 -0.114 -0.193 0.671 0.209 0.577 RESID 51 (S): 0.541 0.573 -0.961 0.091 0.795 0.193 RESID 52 (R): -3.056 -0.554 0.584 1.772 0.023 1.383 RESID 53 (A): -1.890 0.030 1.393 0.111 0.166 0.500 RESID 54 (S): 0.099 0.160 1.214 -0.072 0.325 0.572 RESID 55 (C): 0.997 0.578 -0.526 0.081 0.080 0.675 RESID 56 (V): 1.143 -0.086 -0.135 -0.012 0.307 0.043 RESID 57 (E): -1.048 0.158 -0.536 -0.356 -0.153 -0.120 RESID 58 (Y): -1.143 -0.323 ----- 0.357 -1.470 -0.363 RESID 59 (V): 2.749 -0.316 -0.940 0.639 0.071 0.162 RESID 60 (D): 2.917 -0.016 -1.258 0.284 -0.651 0.728 RESID 61 (Q): -3.301 -0.060 -1.628 -1.121 0.258 -0.162 RESID 62 (H): -3.819 -0.099 ----- 2.141 -0.202 -0.147 RESID 63 (W): 1.332 ----- ----- -0.684 0.380 0.832 RESID 64 (T): 6.063 0.096 ----- 0.798 0.747 0.574 RESID 65 (D): 2.783 ----- ----- 1.064 -0.525 1.097 RESID 66 (I): 0.047 0.151 ----- -0.370 -0.658 -0.393 RESID 67 (R): 6.178 ----- ----- -1.912 1.561 0.600 RESID 68 (P): ----- 0.095 ----- -0.728 0.276 ----- RESID 69 (K): ----- -0.153 1.559 0.394 -2.186 0.629 RESID 70 (S): 4.077 -0.233 ----- 2.647 -0.396 -0.236 RESID 75 (L): ----- -0.502 ----- 0.553 -1.766 ----- RESID 76 (A): -2.816 -0.480 ----- 1.154 -0.608 -0.345 RESID 77 (S): -5.262 -0.160 ----- 0.340 1.437 -0.684 RESID 78 (G): -1.336 ----- ----- 0.221 ----- 0.684 RESID 79 (Q): -1.857 ----- ----- -0.031 1.933 -0.261 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 58 Average Difference: 0.620 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 66 Average Difference: 0.031 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 48 Average Difference: -0.215 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 68 Average Difference: -0.010 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 63 Average Difference: -0.164 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 59 Average Difference: -0.122 +/- 0.535 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.652 -0.192 RESID 2 (P): CA 63.400 63.400 61.882 1.518 RESID 2 (P): CB 32.100 32.100 31.246 0.854 RESID 3 (G): CA 45.100 45.100 46.243 -1.143 RESID 10 (D): N 121.500 121.500 120.947 0.553 RESID 10 (D): HA 4.600 4.600 4.485 0.115 RESID 10 (D): C 175.300 175.300 174.630 0.670 RESID 10 (D): CA 54.500 54.500 54.304 0.196 RESID 10 (D): CB 40.900 40.900 41.475 -0.575 RESID 10 (D): H 8.420 8.420 8.379 0.041 RESID 11 (N): N 118.400 118.400 116.412 1.988 RESID 11 (N): HA 4.950 4.950 4.663 0.287 RESID 11 (N): CA 50.800 50.800 50.677 0.123 RESID 11 (N): CB 39.100 39.100 39.498 -0.398 RESID 11 (N): H 8.270 8.270 8.073 0.197 RESID 12 (P): HA 4.380 4.380 4.678 -0.298 RESID 12 (P): C 177.100 177.100 175.417 1.683 RESID 12 (P): CA 63.700 63.700 62.827 0.873 RESID 12 (P): CB 31.900 31.900 31.312 0.588 RESID 13 (F): N 117.500 117.500 112.396 5.104 RESID 13 (F): HA 4.500 4.500 3.931 0.569 RESID 13 (F): C 175.700 175.700 174.622 1.078 RESID 13 (F): CA 58.300 58.300 55.562 2.738 RESID 13 (F): CB 38.700 38.700 38.361 0.339 RESID 13 (F): H 8.120 8.120 6.900 1.220 RESID 14 (D): N 120.000 120.000 121.333 -1.333 RESID 14 (D): HA 4.620 4.620 4.555 0.065 RESID 14 (D): C 175.800 175.800 176.329 -0.529 RESID 14 (D): CA 54.400 54.400 55.902 -1.502 RESID 14 (D): CB 41.400 41.400 41.602 -0.202 RESID 14 (D): H 8.010 8.010 7.327 0.683 RESID 15 (D): N 119.900 119.900 119.600 0.300 RESID 15 (D): HA 4.610 4.610 4.525 0.085 RESID 15 (D): C 176.700 176.700 176.958 -0.258 RESID 15 (D): CA 54.500 54.500 56.187 -1.687 RESID 15 (D): CB 41.200 41.200 41.373 -0.173 RESID 15 (D): H 7.900 7.900 8.437 -0.537 RESID 16 (E): N 122.700 122.700 122.661 0.039 RESID 16 (E): HA 4.230 4.230 4.058 0.172 RESID 16 (E): C 176.600 176.600 176.700 -0.100 RESID 16 (E): CA 57.400 57.400 58.261 -0.861 RESID 16 (E): CB 30.100 30.100 29.972 0.128 RESID 16 (E): H 8.610 8.610 8.674 -0.064 RESID 17 (D): N 119.500 119.500 117.576 1.924 RESID 17 (D): HA 4.850 4.850 4.549 0.301 RESID 17 (D): C 176.300 176.300 176.969 -0.669 RESID 17 (D): CA 54.300 54.300 53.819 0.481 RESID 17 (D): CB 41.600 41.600 39.987 1.613 RESID 17 (D): H 8.490 8.490 8.327 0.163 RESID 18 (G): N 107.700 107.700 107.708 -0.008 RESID 18 (G): C 172.700 172.700 173.209 -0.509 RESID 18 (G): CA 44.900 44.900 44.557 0.343 RESID 18 (G): H 8.070 8.070 7.689 0.381 RESID 19 (M): N 117.400 117.400 122.017 -4.617 RESID 19 (M): HA 4.890 4.890 4.534 0.356 RESID 19 (M): C 176.000 176.000 175.004 0.996 RESID 19 (M): CA 53.700 53.700 55.520 -1.820 RESID 19 (M): CB 35.100 35.100 33.286 1.814 RESID 19 (M): H 7.820 7.820 8.170 -0.350 RESID 20 (F): N 120.100 120.100 119.479 0.621 RESID 20 (F): HA 5.010 5.010 4.689 0.321 RESID 20 (F): C 174.200 174.200 174.676 -0.476 RESID 20 (F): CA 57.400 57.400 54.609 2.791 RESID 20 (F): CB 45.800 45.800 42.115 3.685 RESID 20 (F): H 9.370 9.370 8.564 0.806 RESID 21 (F): N 115.200 115.200 116.041 -0.841 RESID 21 (F): HA 5.630 5.630 5.365 0.265 RESID 21 (F): C 177.500 177.500 174.951 2.549 RESID 21 (F): CA 55.500 55.500 55.390 0.110 RESID 21 (F): CB 44.100 44.100 40.521 3.579 RESID 21 (F): H 9.600 9.600 8.407 1.193 RESID 22 (V): N 116.600 116.600 121.261 -4.661 RESID 22 (V): C 175.000 175.000 175.617 -0.617 RESID 22 (V): CA 62.700 62.700 61.907 0.793 RESID 22 (V): CB 32.800 32.800 32.544 0.256 RESID 22 (V): H 8.750 8.750 8.610 0.140 RESID 23 (L): N 126.500 126.500 127.425 -0.925 RESID 23 (L): HA 5.640 5.640 5.750 -0.110 RESID 23 (L): C 176.200 176.200 175.991 0.209 RESID 23 (L): CA 51.800 51.800 52.868 -1.068 RESID 23 (L): CB 46.700 46.700 45.796 0.904 RESID 23 (L): H 9.530 9.530 8.777 0.753 RESID 24 (I): N 117.700 117.700 118.430 -0.730 RESID 24 (I): HA 5.690 5.690 5.577 0.113 RESID 24 (I): C 174.300 174.300 173.415 0.885 RESID 24 (I): CA 58.900 58.900 59.050 -0.150 RESID 24 (I): CB 43.600 43.600 42.871 0.729 RESID 24 (I): H 9.300 9.300 8.944 0.356 RESID 25 (N): N 122.500 122.500 123.771 -1.271 RESID 25 (N): HA 4.700 4.700 4.852 -0.152 RESID 25 (N): C 177.700 177.700 175.270 2.430 RESID 25 (N): CA 49.700 49.700 50.809 -1.109 RESID 25 (N): CB 37.600 37.600 40.472 -2.872 RESID 25 (N): H 7.300 7.300 8.161 -0.861 RESID 26 (D): N 118.100 118.100 121.994 -3.894 RESID 26 (D): HA 4.360 4.360 4.223 0.137 RESID 26 (D): C 176.700 176.700 177.429 -0.729 RESID 26 (D): CA 56.500 56.500 57.205 -0.705 RESID 26 (D): CB 39.900 39.900 40.843 -0.943 RESID 26 (D): H 8.340 8.340 8.826 -0.486 RESID 27 (E): N 117.600 117.600 118.344 -0.744 RESID 27 (E): HA 4.540 4.540 4.119 0.421 RESID 27 (E): C 175.100 175.100 175.265 -0.165 RESID 27 (E): CA 55.700 55.700 56.214 -0.514 RESID 27 (E): CB 29.500 29.500 27.870 1.630 RESID 27 (E): H 7.190 7.190 8.275 -1.085 RESID 28 (E): N 112.800 112.800 113.727 -0.927 RESID 28 (E): HA 3.590 3.590 3.695 -0.105 RESID 28 (E): C 175.200 175.200 174.945 0.255 RESID 28 (E): CA 57.800 57.800 57.505 0.295 RESID 28 (E): CB 26.500 26.500 26.637 -0.137 RESID 28 (E): H 8.050 8.050 8.041 0.009 RESID 29 (Q): N 117.200 117.200 117.713 -0.513 RESID 29 (Q): HA 4.280 4.280 4.005 0.275 RESID 29 (Q): C 174.600 174.600 175.286 -0.686 RESID 29 (Q): CA 54.900 54.900 55.905 -1.005 RESID 29 (Q): CB 29.300 29.300 28.890 0.410 RESID 29 (Q): H 7.840 7.840 7.546 0.294 RESID 30 (H): HA 6.060 6.060 5.620 0.440 RESID 30 (H): C 175.900 175.900 174.726 1.174 RESID 30 (H): CA 54.700 54.700 55.136 -0.436 RESID 30 (H): CB 32.900 32.900 32.130 0.770 RESID 31 (S): N 113.100 113.100 116.182 -3.082 RESID 31 (S): HA 4.740 4.740 4.883 -0.143 RESID 31 (S): C 173.200 173.200 172.302 0.898 RESID 31 (S): CA 57.400 57.400 57.102 0.298 RESID 31 (S): CB 66.600 66.600 65.150 1.450 RESID 31 (S): H 8.850 8.850 8.674 0.176 RESID 32 (L): HA 5.360 5.360 5.132 0.228 RESID 32 (L): C 178.200 178.200 174.544 3.656 RESID 32 (L): CA 56.000 56.000 54.452 1.548 RESID 32 (L): CB 43.700 43.700 45.329 -1.629 RESID 33 (W): N 123.400 123.400 127.912 -4.512 RESID 33 (W): HA 5.300 5.300 4.867 0.433 RESID 33 (W): CA 54.100 54.100 54.251 -0.151 RESID 33 (W): CB 35.500 35.500 34.100 1.400 RESID 33 (W): H 9.170 9.170 9.282 -0.112 RESID 34 (P): HA 3.810 3.810 4.376 -0.566 RESID 34 (P): C 177.400 177.400 177.224 0.176 RESID 34 (P): CA 61.800 61.800 62.351 -0.551 RESID 34 (P): CB 32.000 32.000 32.944 -0.944 RESID 35 (T): N 107.700 107.700 114.049 -6.349 RESID 35 (T): HA 3.730 3.730 4.439 -0.709 RESID 35 (T): C 176.100 176.100 175.498 0.602 RESID 35 (T): CA 63.600 63.600 64.967 -1.367 RESID 35 (T): CB 68.200 68.200 68.375 -0.175 RESID 35 (T): H 7.260 7.260 8.230 -0.970 RESID 36 (F): N 114.500 114.500 119.031 -4.531 RESID 36 (F): HA 4.510 4.510 4.622 -0.112 RESID 36 (F): C 174.500 174.500 175.850 -1.350 RESID 36 (F): CA 56.900 56.900 57.999 -1.099 RESID 36 (F): CB 37.600 37.600 38.657 -1.058 RESID 36 (F): H 6.770 6.770 7.655 -0.885 RESID 37 (A): N 125.300 125.300 121.578 3.722 RESID 37 (A): HA 4.710 4.710 4.661 0.049 RESID 37 (A): C 177.300 177.300 175.262 2.038 RESID 37 (A): CA 50.200 50.200 51.404 -1.204 RESID 37 (A): CB 20.400 20.400 21.098 -0.698 RESID 37 (A): H 6.950 6.950 7.444 -0.494 RESID 38 (D): N 124.500 124.500 118.099 6.401 RESID 38 (D): HA 4.480 4.480 4.957 -0.477 RESID 38 (D): C 176.700 176.700 175.797 0.903 RESID 38 (D): CA 55.000 55.000 53.263 1.737 RESID 38 (D): CB 40.400 40.400 43.306 -2.905 RESID 38 (D): H 8.870 8.870 8.593 0.277 RESID 39 (V): N 126.000 126.000 123.717 2.283 RESID 39 (V): HA 3.360 3.360 3.594 -0.234 RESID 39 (V): CA 61.100 61.100 60.686 0.414 RESID 39 (V): CB 32.200 32.200 31.748 0.452 RESID 39 (V): H 8.650 8.650 8.395 0.255 RESID 40 (P): HA 4.250 4.250 4.294 -0.044 RESID 40 (P): C 175.800 175.800 176.617 -0.817 RESID 40 (P): CA 62.200 62.200 62.333 -0.133 RESID 40 (P): CB 31.700 31.700 31.885 -0.185 RESID 41 (A): N 122.700 122.700 125.692 -2.992 RESID 41 (A): HA 4.180 4.180 4.056 0.124 RESID 41 (A): C 179.000 179.000 178.765 0.235 RESID 41 (A): CA 53.300 53.300 53.592 -0.292 RESID 41 (A): CB 18.300 18.300 19.002 -0.702 RESID 41 (A): H 8.280 8.280 8.451 -0.171 RESID 42 (G): N 109.800 109.800 111.659 -1.859 RESID 42 (G): C 173.800 173.800 174.044 -0.244 RESID 42 (G): CA 44.700 44.700 44.873 -0.173 RESID 42 (G): H 8.770 8.770 8.325 0.445 RESID 43 (W): N 120.300 120.300 122.402 -2.102 RESID 43 (W): HA 4.950 4.950 5.181 -0.231 RESID 43 (W): C 174.900 174.900 176.391 -1.491 RESID 43 (W): CA 55.700 55.700 56.878 -1.178 RESID 43 (W): CB 32.000 32.000 30.181 1.819 RESID 43 (W): H 7.740 7.740 7.975 -0.235 RESID 44 (R): N 117.700 117.700 122.086 -4.386 RESID 44 (R): HA 4.720 4.720 4.785 -0.065 RESID 44 (R): C 174.900 174.900 175.106 -0.206 RESID 44 (R): CA 53.900 53.900 54.572 -0.672 RESID 44 (R): CB 33.200 33.200 32.968 0.232 RESID 44 (R): H 8.990 8.990 8.963 0.027 RESID 45 (V): N 122.800 122.800 124.384 -1.584 RESID 45 (V): HA 3.980 3.980 4.276 -0.295 RESID 45 (V): C 177.600 177.600 176.729 0.871 RESID 45 (V): CA 63.700 63.700 63.105 0.595 RESID 45 (V): CB 32.100 32.100 30.782 1.318 RESID 45 (V): H 8.720 8.720 8.595 0.125 RESID 46 (V): N 120.400 120.400 125.792 -5.392 RESID 46 (V): HA 4.680 4.680 4.312 0.368 RESID 46 (V): C 174.200 174.200 175.214 -1.014 RESID 46 (V): CA 60.500 60.500 63.586 -3.086 RESID 46 (V): CB 34.000 34.000 33.063 0.937 RESID 46 (V): H 9.060 9.060 8.695 0.365 RESID 47 (F): N 121.100 121.100 121.604 -0.504 RESID 47 (F): HA 4.450 4.450 4.671 -0.221 RESID 47 (F): CA 58.700 58.700 56.529 2.171 RESID 47 (F): CB 41.700 41.700 41.951 -0.251 RESID 47 (F): H 7.680 7.680 8.198 -0.518 RESID 48 (G): N 112.600 112.600 112.119 0.481 RESID 48 (G): C 174.700 174.700 173.911 0.789 RESID 48 (G): CA 42.000 42.000 44.389 -2.389 RESID 48 (G): H 7.380 7.380 8.402 -1.022 RESID 49 (E): N 120.600 120.600 118.763 1.837 RESID 49 (E): HA 4.230 4.230 4.378 -0.148 RESID 49 (E): C 174.900 174.900 175.366 -0.466 RESID 49 (E): CA 56.300 56.300 57.491 -1.191 RESID 49 (E): CB 31.200 31.200 28.562 2.638 RESID 49 (E): H 8.510 8.510 8.649 -0.139 RESID 50 (A): N 126.600 126.600 129.284 -2.684 RESID 50 (A): HA 4.640 4.640 4.657 -0.017 RESID 50 (A): C 175.100 175.100 175.888 -0.788 RESID 50 (A): CA 51.400 51.400 50.028 1.372 RESID 50 (A): CB 23.200 23.200 22.550 0.650 RESID 50 (A): H 9.440 9.440 8.906 0.534 RESID 51 (S): N 115.100 115.100 116.164 -1.064 RESID 51 (S): HA 4.740 4.740 4.069 0.671 RESID 51 (S): C 175.000 175.000 175.808 -0.808 RESID 51 (S): CA 58.100 58.100 59.510 -1.410 RESID 51 (S): CB 64.700 64.700 63.311 1.389 RESID 51 (S): H 8.950 8.950 8.541 0.409 RESID 52 (R): N 123.500 123.500 127.585 -4.085 RESID 52 (R): HA 3.410 3.410 3.820 -0.410 RESID 52 (R): C 178.200 178.200 177.570 0.630 RESID 52 (R): CA 61.000 61.000 59.314 1.686 RESID 52 (R): CB 29.900 29.900 29.738 0.162 RESID 52 (R): H 9.540 9.540 8.358 1.182 RESID 53 (A): N 118.000 118.000 120.755 -2.755 RESID 53 (A): HA 4.030 4.030 4.069 -0.039 RESID 53 (A): C 181.000 181.000 179.848 1.152 RESID 53 (A): CA 55.300 55.300 55.134 0.166 RESID 53 (A): CB 18.100 18.100 17.553 0.547 RESID 53 (A): H 8.770 8.770 8.432 0.338 RESID 54 (S): N 115.300 115.300 115.034 0.266 RESID 54 (S): HA 4.350 4.350 4.195 0.155 RESID 54 (S): C 177.500 177.500 176.753 0.747 RESID 54 (S): CA 61.900 61.900 61.080 0.820 RESID 54 (S): CB 63.100 63.100 62.262 0.838 RESID 54 (S): H 8.140 8.140 7.712 0.428 RESID 55 (C): N 121.900 121.900 120.206 1.694 RESID 55 (C): HA 4.160 4.160 3.812 0.348 RESID 55 (C): C 176.300 176.300 176.833 -0.533 RESID 55 (C): CA 64.300 64.300 64.487 -0.187 RESID 55 (C): CB 27.000 27.000 27.272 -0.272 RESID 55 (C): H 8.430 8.430 7.849 0.581 RESID 56 (V): N 121.100 121.100 120.585 0.515 RESID 56 (V): HA 3.490 3.490 3.545 -0.055 RESID 56 (V): C 177.800 177.800 178.179 -0.379 RESID 56 (V): CA 67.000 67.000 67.117 -0.117 RESID 56 (V): CB 31.600 31.600 31.623 -0.023 RESID 56 (V): H 8.750 8.750 8.385 0.365 RESID 57 (E): N 119.200 119.200 120.376 -1.176 RESID 57 (E): HA 4.070 4.070 4.002 0.068 RESID 57 (E): C 177.900 177.900 178.639 -0.739 RESID 57 (E): CA 59.300 59.300 59.664 -0.364 RESID 57 (E): CB 29.500 29.500 29.126 0.374 RESID 57 (E): H 7.780 7.780 8.370 -0.590 RESID 58 (Y): N 119.400 119.400 121.149 -1.749 RESID 58 (Y): HA 3.890 3.890 4.221 -0.331 RESID 58 (Y): CA 62.200 62.200 61.715 0.485 RESID 58 (Y): CB 37.200 37.200 38.651 -1.451 RESID 58 (Y): H 7.700 7.700 8.080 -0.380 RESID 59 (V): N 121.500 121.500 119.094 2.406 RESID 59 (V): HA 3.360 3.360 3.489 -0.129 RESID 59 (V): C 176.300 176.300 177.913 -1.613 RESID 59 (V): CA 67.400 67.400 66.931 0.469 RESID 59 (V): CB 31.400 31.400 31.733 -0.334 RESID 59 (V): H 8.380 8.380 8.201 0.179 RESID 60 (D): N 120.000 120.000 118.281 1.719 RESID 60 (D): HA 4.410 4.410 4.243 0.167 RESID 60 (D): C 178.300 178.300 178.787 -0.487 RESID 60 (D): CA 57.100 57.100 57.458 -0.358 RESID 60 (D): CB 40.600 40.600 40.908 -0.309 RESID 60 (D): H 8.580 8.580 8.272 0.308 RESID 61 (Q): N 114.500 114.500 117.247 -2.747 RESID 61 (Q): HA 4.010 4.010 4.084 -0.074 RESID 61 (Q): C 176.700 176.700 178.493 -1.793 RESID 61 (Q): CA 56.700 56.700 58.639 -1.939 RESID 61 (Q): CB 28.800 28.800 29.147 -0.347 RESID 61 (Q): H 7.810 7.810 7.624 0.186 RESID 62 (H): N 115.100 115.100 118.395 -3.295 RESID 62 (H): HA 4.380 4.380 4.520 -0.140 RESID 62 (H): CA 57.300 57.300 56.121 1.179 RESID 62 (H): CB 29.000 29.000 29.549 -0.548 RESID 62 (H): H 7.730 7.730 7.646 0.084 RESID 63 (W): N 121.500 121.500 121.764 -0.264 RESID 63 (W): CA 58.800 58.800 59.936 -1.136 RESID 63 (W): CB 29.700 29.700 29.697 0.003 RESID 63 (W): H 8.180 8.180 7.934 0.246 RESID 64 (T): N 114.900 114.900 114.118 0.782 RESID 64 (T): HA 4.180 4.180 3.993 0.187 RESID 64 (T): CA 62.100 62.100 65.557 -3.457 RESID 64 (T): CB 69.500 69.500 68.637 0.863 RESID 64 (T): H 7.940 7.940 7.745 0.195 RESID 65 (D): N 122.900 122.900 122.574 0.326 RESID 65 (D): CA 54.400 54.400 54.746 -0.346 RESID 65 (D): CB 41.100 41.100 39.942 1.158 RESID 65 (D): H 8.340 8.340 7.526 0.814 RESID 66 (I): N 122.200 122.200 121.829 0.371 RESID 66 (I): HA 4.160 4.160 4.243 -0.083 RESID 66 (I): CA 61.100 61.100 60.445 0.655 RESID 66 (I): CB 38.500 38.500 40.849 -2.349 RESID 66 (I): H 8.250 8.250 7.655 0.595 RESID 67 (R): N 124.000 124.000 125.745 -1.745 RESID 67 (R): CA 53.900 53.900 55.640 -1.740 RESID 67 (R): CB 30.000 30.000 31.916 -1.916 RESID 67 (R): H 8.490 8.490 8.551 -0.061 RESID 68 (P): HA 4.440 4.440 4.640 -0.200 RESID 68 (P): CA 63.100 63.100 62.902 0.198 RESID 68 (P): CB 32.100 32.100 31.563 0.537 RESID 69 (K): HA 4.330 4.330 3.839 0.491 RESID 69 (K): C 175.900 175.900 176.242 -0.342 RESID 69 (K): CA 56.300 56.300 58.276 -1.976 RESID 69 (K): CB 33.000 33.000 30.390 2.610 RESID 69 (K): H 8.270 8.270 8.516 -0.246 RESID 70 (S): N 122.300 122.300 115.144 7.156 RESID 70 (S): HA 4.580 4.580 4.426 0.154 RESID 70 (S): CA 59.900 59.900 56.982 2.918 RESID 70 (S): CB 65.100 65.100 63.959 1.141 RESID 70 (S): H 8.140 8.140 8.022 0.118 RESID 75 (L): HA 4.320 4.320 4.256 0.064 RESID 75 (L): CA 55.400 55.400 55.782 -0.382 RESID 75 (L): CB 42.100 42.100 42.194 -0.094 RESID 76 (A): N 124.000 124.000 127.877 -3.877 RESID 76 (A): HA 4.330 4.330 4.683 -0.353 RESID 76 (A): CA 52.700 52.700 51.722 0.978 RESID 76 (A): CB 19.000 19.000 20.211 -1.211 RESID 76 (A): H 8.200 8.200 8.352 -0.152 RESID 77 (S): N 114.100 114.100 118.312 -4.212 RESID 77 (S): HA 4.450 4.450 4.298 0.152 RESID 77 (S): CA 58.200 58.200 58.816 -0.616 RESID 77 (S): CB 63.900 63.900 63.510 0.390 RESID 77 (S): H 8.210 8.210 8.813 -0.603 RESID 78 (G): N 110.500 110.500 108.465 2.035 RESID 78 (G): CA 45.400 45.400 44.433 0.967 RESID 78 (G): H 8.390 8.390 7.681 0.709 RESID 79 (Q): N 119.600 119.600 119.048 0.552 RESID 79 (Q): CA 55.600 55.600 56.008 -0.408 RESID 79 (Q): CB 29.600 29.600 29.452 0.148 RESID 79 (Q): H 8.250 8.250 8.339 -0.089 N HA C CA CB H RESID 3 (G): ----- ----- ----- -1.143 ----- ----- RESID 10 (D): 0.553 0.115 0.670 0.196 -0.575 0.041 RESID 11 (N): 1.988 0.287 ----- 0.123 -0.398 0.197 RESID 12 (P): ----- -0.298 1.683 0.873 0.588 ----- RESID 13 (F): 5.104 0.569 1.078 2.738 0.339 1.220 RESID 14 (D): -1.333 0.065 -0.529 -1.502 -0.202 0.683 RESID 15 (D): 0.300 0.085 -0.258 -1.687 -0.173 -0.537 RESID 16 (E): 0.039 0.172 -0.100 -0.861 0.128 -0.064 RESID 17 (D): 1.924 0.301 -0.669 0.481 1.613 0.163 RESID 18 (G): -0.008 ----- -0.509 0.343 ----- 0.381 RESID 19 (M): -4.617 0.356 0.996 -1.820 1.814 -0.350 RESID 20 (F): 0.621 0.321 -0.476 2.791 3.685 0.806 RESID 21 (F): -0.841 0.265 2.549 0.110 3.579 1.193 RESID 22 (V): -4.661 ----- -0.617 0.793 0.256 0.140 RESID 23 (L): -0.925 -0.110 0.209 -1.068 0.904 0.753 RESID 24 (I): -0.730 0.113 0.885 -0.150 0.729 0.356 RESID 25 (N): -1.271 -0.152 2.430 -1.109 -2.872 -0.861 RESID 26 (D): -3.894 0.137 -0.729 -0.705 -0.943 -0.486 RESID 27 (E): -0.744 0.421 -0.165 -0.514 1.630 -1.085 RESID 28 (E): -0.927 -0.105 0.255 0.295 -0.137 0.009 RESID 29 (Q): -0.513 0.275 -0.686 -1.005 0.410 0.294 RESID 30 (H): ----- 0.440 1.174 -0.436 0.770 ----- RESID 31 (S): -3.082 -0.143 0.898 0.298 1.450 0.176 RESID 32 (L): ----- 0.228 3.656 1.548 -1.629 ----- RESID 33 (W): -4.512 0.433 ----- -0.151 1.400 -0.112 RESID 34 (P): ----- -0.566 0.176 -0.551 -0.944 ----- RESID 35 (T): -6.349 -0.709 0.602 -1.367 -0.175 -0.970 RESID 36 (F): -4.531 -0.112 -1.350 -1.099 -1.058 -0.885 RESID 37 (A): 3.722 0.049 2.038 -1.204 -0.698 -0.494 RESID 38 (D): 6.401 -0.477 0.903 1.737 -2.905 0.277 RESID 39 (V): 2.283 -0.234 ----- 0.414 0.452 0.255 RESID 40 (P): ----- -0.044 -0.817 -0.133 -0.185 ----- RESID 41 (A): -2.992 0.124 0.235 -0.292 -0.702 -0.171 RESID 42 (G): -1.859 ----- -0.244 -0.173 ----- 0.445 RESID 43 (W): -2.102 -0.231 -1.491 -1.178 1.819 -0.235 RESID 44 (R): -4.386 -0.065 -0.206 -0.672 0.232 0.027 RESID 45 (V): -1.584 -0.295 0.871 0.595 1.318 0.125 RESID 46 (V): -5.392 0.368 -1.014 -3.086 0.937 0.365 RESID 47 (F): -0.504 -0.221 ----- 2.171 -0.251 -0.518 RESID 48 (G): 0.481 ----- 0.789 -2.389 ----- -1.022 RESID 49 (E): 1.837 -0.148 -0.466 -1.191 2.638 -0.139 RESID 50 (A): -2.684 -0.017 -0.788 1.372 0.650 0.534 RESID 51 (S): -1.064 0.671 -0.808 -1.410 1.389 0.409 RESID 52 (R): -4.085 -0.410 0.630 1.686 0.162 1.182 RESID 53 (A): -2.755 -0.039 1.152 0.166 0.547 0.338 RESID 54 (S): 0.266 0.155 0.747 0.820 0.838 0.428 RESID 55 (C): 1.694 0.348 -0.533 -0.187 -0.272 0.581 RESID 56 (V): 0.515 -0.055 -0.379 -0.117 -0.023 0.365 RESID 57 (E): -1.176 0.068 -0.739 -0.364 0.374 -0.590 RESID 58 (Y): -1.749 -0.331 ----- 0.485 -1.451 -0.380 RESID 59 (V): 2.406 -0.129 -1.613 0.469 -0.334 0.179 RESID 60 (D): 1.719 0.167 -0.487 -0.358 -0.309 0.308 RESID 61 (Q): -2.747 -0.074 -1.793 -1.939 -0.347 0.186 RESID 62 (H): -3.295 -0.140 ----- 1.179 -0.548 0.084 RESID 63 (W): -0.264 ----- ----- -1.136 0.003 0.246 RESID 64 (T): 0.782 0.187 ----- -3.457 0.863 0.195 RESID 65 (D): 0.326 ----- ----- -0.346 1.158 0.814 RESID 66 (I): 0.371 -0.083 ----- 0.655 -2.349 0.595 RESID 67 (R): -1.745 ----- ----- -1.740 -1.916 -0.061 RESID 68 (P): ----- -0.200 ----- 0.198 0.537 ----- RESID 69 (K): ----- 0.491 -0.342 -1.976 2.610 -0.246 RESID 70 (S): 7.156 0.154 ----- 2.918 1.141 0.118 RESID 75 (L): ----- 0.064 ----- -0.382 -0.094 ----- RESID 76 (A): -3.877 -0.353 ----- 0.978 -1.211 -0.152 RESID 77 (S): -4.212 0.152 ----- -0.616 0.390 -0.603 RESID 78 (G): 2.035 ----- ----- 0.967 ----- 0.709 RESID 79 (Q): 0.552 ----- ----- -0.408 0.148 -0.089 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 58 Average Difference: 0.764 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 66 Average Difference: -0.007 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 48 Average Difference: -0.142 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 68 Average Difference: 0.162 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 63 Average Difference: -0.248 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 59 Average Difference: -0.087 +/- 0.533 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.542 -0.082 RESID 2 (P): CA 63.400 63.400 62.562 0.839 RESID 2 (P): CB 32.100 32.100 31.878 0.222 RESID 3 (G): CA 45.100 45.100 45.224 -0.124 RESID 10 (D): N 121.500 121.500 124.142 -2.642 RESID 10 (D): HA 4.600 4.600 4.553 0.047 RESID 10 (D): C 175.300 175.300 175.166 0.134 RESID 10 (D): CA 54.500 54.500 54.854 -0.354 RESID 10 (D): CB 40.900 40.900 41.382 -0.481 RESID 10 (D): H 8.420 8.420 8.374 0.046 RESID 11 (N): N 118.400 118.400 120.687 -2.287 RESID 11 (N): HA 4.950 4.950 4.572 0.378 RESID 11 (N): CA 50.800 50.800 51.003 -0.203 RESID 11 (N): CB 39.100 39.100 38.717 0.383 RESID 11 (N): H 8.270 8.270 8.324 -0.054 RESID 12 (P): HA 4.380 4.380 4.170 0.210 RESID 12 (P): C 177.100 177.100 176.409 0.691 RESID 12 (P): CA 63.700 63.700 63.999 -0.299 RESID 12 (P): CB 31.900 31.900 31.867 0.033 RESID 13 (F): N 117.500 117.500 113.971 3.529 RESID 13 (F): HA 4.500 4.500 4.519 -0.019 RESID 13 (F): C 175.700 175.700 174.863 0.837 RESID 13 (F): CA 58.300 58.300 54.624 3.676 RESID 13 (F): CB 38.700 38.700 37.369 1.331 RESID 13 (F): H 8.120 8.120 6.874 1.246 RESID 14 (D): N 120.000 120.000 119.876 0.124 RESID 14 (D): HA 4.620 4.620 4.306 0.314 RESID 14 (D): C 175.800 175.800 176.347 -0.547 RESID 14 (D): CA 54.400 54.400 54.725 -0.325 RESID 14 (D): CB 41.400 41.400 40.274 1.126 RESID 14 (D): H 8.010 8.010 7.770 0.240 RESID 15 (D): N 119.900 119.900 119.131 0.769 RESID 15 (D): HA 4.610 4.610 4.689 -0.079 RESID 15 (D): C 176.700 176.700 175.748 0.952 RESID 15 (D): CA 54.500 54.500 53.550 0.950 RESID 15 (D): CB 41.200 41.200 43.389 -2.189 RESID 15 (D): H 7.900 7.900 7.627 0.273 RESID 16 (E): N 122.700 122.700 115.745 6.955 RESID 16 (E): HA 4.230 4.230 4.555 -0.325 RESID 16 (E): C 176.600 176.600 176.235 0.365 RESID 16 (E): CA 57.400 57.400 56.505 0.895 RESID 16 (E): CB 30.100 30.100 30.988 -0.888 RESID 16 (E): H 8.610 8.610 8.524 0.086 RESID 17 (D): N 119.500 119.500 121.903 -2.403 RESID 17 (D): HA 4.850 4.850 4.508 0.342 RESID 17 (D): C 176.300 176.300 176.300 0.000 RESID 17 (D): CA 54.300 54.300 55.829 -1.529 RESID 17 (D): CB 41.600 41.600 41.474 0.126 RESID 17 (D): H 8.490 8.490 8.629 -0.139 RESID 18 (G): N 107.700 107.700 105.051 2.649 RESID 18 (G): C 172.700 172.700 172.223 0.477 RESID 18 (G): CA 44.900 44.900 43.533 1.367 RESID 18 (G): H 8.070 8.070 7.519 0.551 RESID 19 (M): N 117.400 117.400 118.416 -1.016 RESID 19 (M): HA 4.890 4.890 4.122 0.768 RESID 19 (M): C 176.000 176.000 174.742 1.258 RESID 19 (M): CA 53.700 53.700 55.715 -2.015 RESID 19 (M): CB 35.100 35.100 33.825 1.275 RESID 19 (M): H 7.820 7.820 8.193 -0.373 RESID 20 (F): N 120.100 120.100 117.948 2.152 RESID 20 (F): HA 5.010 5.010 4.773 0.237 RESID 20 (F): C 174.200 174.200 174.999 -0.799 RESID 20 (F): CA 57.400 57.400 55.106 2.294 RESID 20 (F): CB 45.800 45.800 41.821 3.979 RESID 20 (F): H 9.370 9.370 8.435 0.935 RESID 21 (F): N 115.200 115.200 116.685 -1.485 RESID 21 (F): HA 5.630 5.630 5.244 0.386 RESID 21 (F): C 177.500 177.500 174.885 2.615 RESID 21 (F): CA 55.500 55.500 55.339 0.161 RESID 21 (F): CB 44.100 44.100 40.500 3.600 RESID 21 (F): H 9.600 9.600 8.362 1.238 RESID 22 (V): N 116.600 116.600 121.401 -4.801 RESID 22 (V): C 175.000 175.000 175.443 -0.443 RESID 22 (V): CA 62.700 62.700 61.773 0.927 RESID 22 (V): CB 32.800 32.800 32.328 0.472 RESID 22 (V): H 8.750 8.750 8.664 0.086 RESID 23 (L): N 126.500 126.500 127.900 -1.400 RESID 23 (L): HA 5.640 5.640 5.459 0.181 RESID 23 (L): C 176.200 176.200 175.492 0.708 RESID 23 (L): CA 51.800 51.800 53.043 -1.243 RESID 23 (L): CB 46.700 46.700 45.484 1.216 RESID 23 (L): H 9.530 9.530 8.695 0.835 RESID 24 (I): N 117.700 117.700 119.411 -1.711 RESID 24 (I): HA 5.690 5.690 5.321 0.369 RESID 24 (I): C 174.300 174.300 174.013 0.287 RESID 24 (I): CA 58.900 58.900 58.838 0.062 RESID 24 (I): CB 43.600 43.600 42.305 1.295 RESID 24 (I): H 9.300 9.300 9.120 0.180 RESID 25 (N): N 122.500 122.500 127.378 -4.878 RESID 25 (N): HA 4.700 4.700 4.513 0.187 RESID 25 (N): C 177.700 177.700 176.354 1.346 RESID 25 (N): CA 49.700 49.700 52.487 -2.787 RESID 25 (N): CB 37.600 37.600 38.712 -1.112 RESID 25 (N): H 7.300 7.300 8.764 -1.464 RESID 26 (D): N 118.100 118.100 123.757 -5.657 RESID 26 (D): HA 4.360 4.360 4.285 0.075 RESID 26 (D): C 176.700 176.700 176.271 0.429 RESID 26 (D): CA 56.500 56.500 56.959 -0.459 RESID 26 (D): CB 39.900 39.900 41.041 -1.141 RESID 26 (D): H 8.340 8.340 8.123 0.217 RESID 27 (E): N 117.600 117.600 117.985 -0.385 RESID 27 (E): HA 4.540 4.540 4.142 0.398 RESID 27 (E): C 175.100 175.100 175.854 -0.754 RESID 27 (E): CA 55.700 55.700 55.837 -0.137 RESID 27 (E): CB 29.500 29.500 28.541 0.959 RESID 27 (E): H 7.190 7.190 7.737 -0.547 RESID 28 (E): N 112.800 112.800 113.333 -0.533 RESID 28 (E): HA 3.590 3.590 3.918 -0.328 RESID 28 (E): C 175.200 175.200 175.499 -0.299 RESID 28 (E): CA 57.800 57.800 57.561 0.239 RESID 28 (E): CB 26.500 26.500 27.180 -0.680 RESID 28 (E): H 8.050 8.050 8.109 -0.059 RESID 29 (Q): N 117.200 117.200 117.600 -0.400 RESID 29 (Q): HA 4.280 4.280 4.353 -0.073 RESID 29 (Q): C 174.600 174.600 175.583 -0.983 RESID 29 (Q): CA 54.900 54.900 55.043 -0.143 RESID 29 (Q): CB 29.300 29.300 29.981 -0.681 RESID 29 (Q): H 7.840 7.840 7.428 0.412 RESID 30 (H): HA 6.060 6.060 5.366 0.694 RESID 30 (H): C 175.900 175.900 174.736 1.164 RESID 30 (H): CA 54.700 54.700 54.766 -0.066 RESID 30 (H): CB 32.900 32.900 30.987 1.913 RESID 31 (S): N 113.100 113.100 116.571 -3.471 RESID 31 (S): HA 4.740 4.740 4.745 -0.005 RESID 31 (S): C 173.200 173.200 172.389 0.811 RESID 31 (S): CA 57.400 57.400 56.831 0.569 RESID 31 (S): CB 66.600 66.600 66.227 0.373 RESID 31 (S): H 8.850 8.850 8.851 -0.001 RESID 32 (L): HA 5.360 5.360 4.869 0.491 RESID 32 (L): C 178.200 178.200 174.071 4.129 RESID 32 (L): CA 56.000 56.000 54.517 1.482 RESID 32 (L): CB 43.700 43.700 45.373 -1.673 RESID 33 (W): N 123.400 123.400 128.148 -4.748 RESID 33 (W): HA 5.300 5.300 4.610 0.690 RESID 33 (W): CA 54.100 54.100 53.585 0.515 RESID 33 (W): CB 35.500 35.500 33.333 2.167 RESID 33 (W): H 9.170 9.170 8.873 0.297 RESID 34 (P): HA 3.810 3.810 4.754 -0.944 RESID 34 (P): C 177.400 177.400 177.422 -0.022 RESID 34 (P): CA 61.800 61.800 62.406 -0.606 RESID 34 (P): CB 32.000 32.000 33.119 -1.119 RESID 35 (T): N 107.700 107.700 116.068 -8.368 RESID 35 (T): HA 3.730 3.730 4.215 -0.485 RESID 35 (T): C 176.100 176.100 175.688 0.412 RESID 35 (T): CA 63.600 63.600 64.961 -1.361 RESID 35 (T): CB 68.200 68.200 68.395 -0.196 RESID 35 (T): H 7.260 7.260 7.893 -0.633 RESID 36 (F): N 114.500 114.500 118.775 -4.275 RESID 36 (F): HA 4.510 4.510 4.433 0.077 RESID 36 (F): C 174.500 174.500 175.674 -1.174 RESID 36 (F): CA 56.900 56.900 58.826 -1.926 RESID 36 (F): CB 37.600 37.600 38.496 -0.896 RESID 36 (F): H 6.770 6.770 7.516 -0.746 RESID 37 (A): N 125.300 125.300 121.939 3.361 RESID 37 (A): HA 4.710 4.710 4.498 0.212 RESID 37 (A): C 177.300 177.300 176.321 0.979 RESID 37 (A): CA 50.200 50.200 51.179 -0.979 RESID 37 (A): CB 20.400 20.400 20.337 0.062 RESID 37 (A): H 6.950 6.950 7.371 -0.421 RESID 38 (D): N 124.500 124.500 121.428 3.072 RESID 38 (D): HA 4.480 4.480 4.869 -0.389 RESID 38 (D): C 176.700 176.700 176.211 0.489 RESID 38 (D): CA 55.000 55.000 53.832 1.168 RESID 38 (D): CB 40.400 40.400 42.507 -2.107 RESID 38 (D): H 8.870 8.870 8.647 0.223 RESID 39 (V): N 126.000 126.000 123.046 2.954 RESID 39 (V): HA 3.360 3.360 3.882 -0.522 RESID 39 (V): CA 61.100 61.100 60.682 0.417 RESID 39 (V): CB 32.200 32.200 31.459 0.741 RESID 39 (V): H 8.650 8.650 8.456 0.194 RESID 40 (P): HA 4.250 4.250 4.491 -0.241 RESID 40 (P): C 175.800 175.800 176.137 -0.337 RESID 40 (P): CA 62.200 62.200 62.580 -0.380 RESID 40 (P): CB 31.700 31.700 32.008 -0.307 RESID 41 (A): N 122.700 122.700 125.997 -3.297 RESID 41 (A): HA 4.180 4.180 4.063 0.117 RESID 41 (A): C 179.000 179.000 178.701 0.299 RESID 41 (A): CA 53.300 53.300 53.564 -0.264 RESID 41 (A): CB 18.300 18.300 19.004 -0.704 RESID 41 (A): H 8.280 8.280 8.506 -0.226 RESID 42 (G): N 109.800 109.800 111.575 -1.775 RESID 42 (G): C 173.800 173.800 173.531 0.269 RESID 42 (G): CA 44.700 44.700 44.871 -0.171 RESID 42 (G): H 8.770 8.770 8.305 0.465 RESID 43 (W): N 120.300 120.300 122.129 -1.829 RESID 43 (W): HA 4.950 4.950 5.031 -0.081 RESID 43 (W): C 174.900 174.900 175.909 -1.009 RESID 43 (W): CA 55.700 55.700 56.388 -0.688 RESID 43 (W): CB 32.000 32.000 29.985 2.015 RESID 43 (W): H 7.740 7.740 7.923 -0.183 RESID 44 (R): N 117.700 117.700 123.155 -5.455 RESID 44 (R): HA 4.720 4.720 4.725 -0.005 RESID 44 (R): C 174.900 174.900 175.192 -0.292 RESID 44 (R): CA 53.900 53.900 54.870 -0.970 RESID 44 (R): CB 33.200 33.200 32.207 0.993 RESID 44 (R): H 8.990 8.990 8.919 0.071 RESID 45 (V): N 122.800 122.800 125.159 -2.359 RESID 45 (V): HA 3.980 3.980 3.993 -0.013 RESID 45 (V): C 177.600 177.600 176.616 0.984 RESID 45 (V): CA 63.700 63.700 63.760 -0.060 RESID 45 (V): CB 32.100 32.100 31.775 0.325 RESID 45 (V): H 8.720 8.720 8.616 0.104 RESID 46 (V): N 120.400 120.400 124.984 -4.584 RESID 46 (V): HA 4.680 4.680 4.234 0.446 RESID 46 (V): C 174.200 174.200 174.994 -0.794 RESID 46 (V): CA 60.500 60.500 62.872 -2.372 RESID 46 (V): CB 34.000 34.000 33.363 0.637 RESID 46 (V): H 9.060 9.060 8.828 0.232 RESID 47 (F): N 121.100 121.100 122.480 -1.380 RESID 47 (F): HA 4.450 4.450 4.699 -0.249 RESID 47 (F): CA 58.700 58.700 56.112 2.588 RESID 47 (F): CB 41.700 41.700 41.442 0.258 RESID 47 (F): H 7.680 7.680 8.273 -0.593 RESID 48 (G): N 112.600 112.600 112.588 0.012 RESID 48 (G): C 174.700 174.700 173.742 0.958 RESID 48 (G): CA 42.000 42.000 44.372 -2.372 RESID 48 (G): H 7.380 7.380 8.588 -1.208 RESID 49 (E): N 120.600 120.600 118.539 2.061 RESID 49 (E): HA 4.230 4.230 4.175 0.055 RESID 49 (E): C 174.900 174.900 175.247 -0.347 RESID 49 (E): CA 56.300 56.300 57.514 -1.214 RESID 49 (E): CB 31.200 31.200 28.543 2.657 RESID 49 (E): H 8.510 8.510 8.602 -0.092 RESID 50 (A): N 126.600 126.600 127.708 -1.108 RESID 50 (A): HA 4.640 4.640 4.622 0.018 RESID 50 (A): C 175.100 175.100 175.532 -0.432 RESID 50 (A): CA 51.400 51.400 50.131 1.269 RESID 50 (A): CB 23.200 23.200 22.587 0.613 RESID 50 (A): H 9.440 9.440 8.671 0.769 RESID 51 (S): N 115.100 115.100 114.342 0.758 RESID 51 (S): HA 4.740 4.740 4.185 0.555 RESID 51 (S): C 175.000 175.000 176.097 -1.097 RESID 51 (S): CA 58.100 58.100 57.780 0.320 RESID 51 (S): CB 64.700 64.700 64.252 0.448 RESID 51 (S): H 8.950 8.950 8.568 0.382 RESID 52 (R): N 123.500 123.500 127.293 -3.793 RESID 52 (R): HA 3.410 3.410 4.018 -0.608 RESID 52 (R): C 178.200 178.200 177.644 0.556 RESID 52 (R): CA 61.000 61.000 59.913 1.087 RESID 52 (R): CB 29.900 29.900 29.909 -0.009 RESID 52 (R): H 9.540 9.540 8.955 0.585 RESID 53 (A): N 118.000 118.000 120.737 -2.737 RESID 53 (A): HA 4.030 4.030 4.172 -0.142 RESID 53 (A): C 181.000 181.000 179.669 1.331 RESID 53 (A): CA 55.300 55.300 55.490 -0.190 RESID 53 (A): CB 18.100 18.100 17.638 0.462 RESID 53 (A): H 8.770 8.770 8.311 0.459 RESID 54 (S): N 115.300 115.300 115.480 -0.180 RESID 54 (S): HA 4.350 4.350 4.212 0.138 RESID 54 (S): C 177.500 177.500 176.985 0.515 RESID 54 (S): CA 61.900 61.900 62.162 -0.262 RESID 54 (S): CB 63.100 63.100 62.612 0.488 RESID 54 (S): H 8.140 8.140 8.266 -0.126 RESID 55 (C): N 121.900 121.900 120.323 1.577 RESID 55 (C): HA 4.160 4.160 3.933 0.227 RESID 55 (C): C 176.300 176.300 176.816 -0.516 RESID 55 (C): CA 64.300 64.300 64.254 0.046 RESID 55 (C): CB 27.000 27.000 27.142 -0.142 RESID 55 (C): H 8.430 8.430 7.901 0.529 RESID 56 (V): N 121.100 121.100 120.282 0.818 RESID 56 (V): HA 3.490 3.490 3.682 -0.192 RESID 56 (V): C 177.800 177.800 178.327 -0.527 RESID 56 (V): CA 67.000 67.000 67.013 -0.013 RESID 56 (V): CB 31.600 31.600 31.033 0.567 RESID 56 (V): H 8.750 8.750 8.810 -0.060 RESID 57 (E): N 119.200 119.200 120.766 -1.566 RESID 57 (E): HA 4.070 4.070 4.007 0.063 RESID 57 (E): C 177.900 177.900 178.820 -0.920 RESID 57 (E): CA 59.300 59.300 59.950 -0.650 RESID 57 (E): CB 29.500 29.500 29.671 -0.171 RESID 57 (E): H 7.780 7.780 8.408 -0.628 RESID 58 (Y): N 119.400 119.400 120.576 -1.176 RESID 58 (Y): HA 3.890 3.890 4.272 -0.382 RESID 58 (Y): CA 62.200 62.200 62.056 0.144 RESID 58 (Y): CB 37.200 37.200 38.917 -1.717 RESID 58 (Y): H 7.700 7.700 8.287 -0.587 RESID 59 (V): N 121.500 121.500 118.497 3.003 RESID 59 (V): HA 3.360 3.360 3.751 -0.391 RESID 59 (V): C 176.300 176.300 178.257 -1.957 RESID 59 (V): CA 67.400 67.400 66.601 0.799 RESID 59 (V): CB 31.400 31.400 31.085 0.315 RESID 59 (V): H 8.380 8.380 8.487 -0.107 RESID 60 (D): N 120.000 120.000 119.147 0.853 RESID 60 (D): HA 4.410 4.410 4.564 -0.154 RESID 60 (D): C 178.300 178.300 179.233 -0.933 RESID 60 (D): CA 57.100 57.100 57.088 0.012 RESID 60 (D): CB 40.600 40.600 41.097 -0.497 RESID 60 (D): H 8.580 8.580 8.380 0.200 RESID 61 (Q): N 114.500 114.500 118.031 -3.531 RESID 61 (Q): HA 4.010 4.010 4.063 -0.053 RESID 61 (Q): C 176.700 176.700 177.430 -0.730 RESID 61 (Q): CA 56.700 56.700 58.222 -1.522 RESID 61 (Q): CB 28.800 28.800 28.574 0.226 RESID 61 (Q): H 7.810 7.810 7.926 -0.116 RESID 62 (H): N 115.100 115.100 115.844 -0.744 RESID 62 (H): HA 4.380 4.380 4.657 -0.277 RESID 62 (H): CA 57.300 57.300 55.595 1.705 RESID 62 (H): CB 29.000 29.000 29.265 -0.265 RESID 62 (H): H 7.730 7.730 7.521 0.209 RESID 63 (W): N 121.500 121.500 123.208 -1.708 RESID 63 (W): CA 58.800 58.800 61.617 -2.817 RESID 63 (W): CB 29.700 29.700 29.389 0.311 RESID 63 (W): H 8.180 8.180 7.363 0.817 RESID 64 (T): N 114.900 114.900 113.490 1.410 RESID 64 (T): HA 4.180 4.180 4.558 -0.378 RESID 64 (T): CA 62.100 62.100 63.117 -1.016 RESID 64 (T): CB 69.500 69.500 68.321 1.179 RESID 64 (T): H 7.940 7.940 8.170 -0.230 RESID 65 (D): N 122.900 122.900 124.939 -2.039 RESID 65 (D): CA 54.400 54.400 54.263 0.137 RESID 65 (D): CB 41.100 41.100 42.619 -1.519 RESID 65 (D): H 8.340 8.340 8.441 -0.101 RESID 66 (I): N 122.200 122.200 121.947 0.253 RESID 66 (I): HA 4.160 4.160 4.206 -0.046 RESID 66 (I): CA 61.100 61.100 61.548 -0.449 RESID 66 (I): CB 38.500 38.500 38.007 0.493 RESID 66 (I): H 8.250 8.250 7.997 0.253 RESID 67 (R): N 124.000 124.000 126.402 -2.402 RESID 67 (R): CA 53.900 53.900 54.567 -0.667 RESID 67 (R): CB 30.000 30.000 30.106 -0.106 RESID 67 (R): H 8.490 8.490 8.662 -0.172 RESID 68 (P): HA 4.440 4.440 4.237 0.203 RESID 68 (P): CA 63.100 63.100 64.194 -1.093 RESID 68 (P): CB 32.100 32.100 32.375 -0.275 RESID 69 (K): HA 4.330 4.330 3.929 0.401 RESID 69 (K): C 175.900 175.900 176.425 -0.525 RESID 69 (K): CA 56.300 56.300 57.921 -1.621 RESID 69 (K): CB 33.000 33.000 30.427 2.573 RESID 69 (K): H 8.270 8.270 8.680 -0.410 RESID 70 (S): N 122.300 122.300 114.172 8.128 RESID 70 (S): HA 4.580 4.580 4.380 0.200 RESID 70 (S): CA 59.900 59.900 58.567 1.333 RESID 70 (S): CB 65.100 65.100 63.425 1.675 RESID 70 (S): H 8.140 8.140 8.177 -0.037 RESID 75 (L): HA 4.320 4.320 4.349 -0.029 RESID 75 (L): CA 55.400 55.400 54.965 0.435 RESID 75 (L): CB 42.100 42.100 43.204 -1.104 RESID 76 (A): N 124.000 124.000 129.081 -5.081 RESID 76 (A): HA 4.330 4.330 4.688 -0.358 RESID 76 (A): CA 52.700 52.700 52.395 0.305 RESID 76 (A): CB 19.000 19.000 18.984 0.016 RESID 76 (A): H 8.200 8.200 8.406 -0.206 RESID 77 (S): N 114.100 114.100 118.005 -3.905 RESID 77 (S): HA 4.450 4.450 4.818 -0.368 RESID 77 (S): CA 58.200 58.200 58.102 0.098 RESID 77 (S): CB 63.900 63.900 64.529 -0.629 RESID 77 (S): H 8.210 8.210 8.418 -0.208 RESID 78 (G): N 110.500 110.500 109.247 1.253 RESID 78 (G): CA 45.400 45.400 45.416 -0.016 RESID 78 (G): H 8.390 8.390 8.551 -0.161 RESID 79 (Q): N 119.600 119.600 119.519 0.081 RESID 79 (Q): CA 55.600 55.600 55.747 -0.147 RESID 79 (Q): CB 29.600 29.600 26.876 2.724 RESID 79 (Q): H 8.250 8.250 8.464 -0.214 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.124 ----- ----- RESID 10 (D): -2.642 0.047 0.134 -0.354 -0.481 0.046 RESID 11 (N): -2.287 0.378 ----- -0.203 0.383 -0.054 RESID 12 (P): ----- 0.210 0.691 -0.299 0.033 ----- RESID 13 (F): 3.529 -0.019 0.837 3.676 1.331 1.246 RESID 14 (D): 0.124 0.314 -0.547 -0.325 1.126 0.240 RESID 15 (D): 0.769 -0.079 0.952 0.950 -2.189 0.273 RESID 16 (E): 6.955 -0.325 0.365 0.895 -0.888 0.086 RESID 17 (D): -2.403 0.342 0.000 -1.529 0.126 -0.139 RESID 18 (G): 2.649 ----- 0.477 1.367 ----- 0.551 RESID 19 (M): -1.016 0.768 1.258 -2.015 1.275 -0.373 RESID 20 (F): 2.152 0.237 -0.799 2.294 3.979 0.935 RESID 21 (F): -1.485 0.386 2.615 0.161 3.600 1.238 RESID 22 (V): -4.801 ----- -0.443 0.927 0.472 0.086 RESID 23 (L): -1.400 0.181 0.708 -1.243 1.216 0.835 RESID 24 (I): -1.711 0.369 0.287 0.062 1.295 0.180 RESID 25 (N): -4.878 0.187 1.346 -2.787 -1.112 -1.464 RESID 26 (D): -5.657 0.075 0.429 -0.459 -1.141 0.217 RESID 27 (E): -0.385 0.398 -0.754 -0.137 0.959 -0.547 RESID 28 (E): -0.533 -0.328 -0.299 0.239 -0.680 -0.059 RESID 29 (Q): -0.400 -0.073 -0.983 -0.143 -0.681 0.412 RESID 30 (H): ----- 0.694 1.164 -0.066 1.913 ----- RESID 31 (S): -3.471 -0.005 0.811 0.569 0.373 -0.001 RESID 32 (L): ----- 0.491 4.129 1.482 -1.673 ----- RESID 33 (W): -4.748 0.690 ----- 0.515 2.167 0.297 RESID 34 (P): ----- -0.944 -0.022 -0.606 -1.119 ----- RESID 35 (T): -8.368 -0.485 0.412 -1.361 -0.196 -0.633 RESID 36 (F): -4.275 0.077 -1.174 -1.926 -0.896 -0.746 RESID 37 (A): 3.361 0.212 0.979 -0.979 0.062 -0.421 RESID 38 (D): 3.072 -0.389 0.489 1.168 -2.107 0.223 RESID 39 (V): 2.954 -0.522 ----- 0.417 0.741 0.194 RESID 40 (P): ----- -0.241 -0.337 -0.380 -0.307 ----- RESID 41 (A): -3.297 0.117 0.299 -0.264 -0.704 -0.226 RESID 42 (G): -1.775 ----- 0.269 -0.171 ----- 0.465 RESID 43 (W): -1.829 -0.081 -1.009 -0.688 2.015 -0.183 RESID 44 (R): -5.455 -0.005 -0.292 -0.970 0.993 0.071 RESID 45 (V): -2.359 -0.013 0.984 -0.060 0.325 0.104 RESID 46 (V): -4.584 0.446 -0.794 -2.372 0.637 0.232 RESID 47 (F): -1.380 -0.249 ----- 2.588 0.258 -0.593 RESID 48 (G): 0.012 ----- 0.958 -2.372 ----- -1.208 RESID 49 (E): 2.061 0.055 -0.347 -1.214 2.657 -0.092 RESID 50 (A): -1.108 0.018 -0.432 1.269 0.613 0.769 RESID 51 (S): 0.758 0.555 -1.097 0.320 0.448 0.382 RESID 52 (R): -3.793 -0.608 0.556 1.087 -0.009 0.585 RESID 53 (A): -2.737 -0.142 1.331 -0.190 0.462 0.459 RESID 54 (S): -0.180 0.138 0.515 -0.262 0.488 -0.126 RESID 55 (C): 1.577 0.227 -0.516 0.046 -0.142 0.529 RESID 56 (V): 0.818 -0.192 -0.527 -0.013 0.567 -0.060 RESID 57 (E): -1.566 0.063 -0.920 -0.650 -0.171 -0.628 RESID 58 (Y): -1.176 -0.382 ----- 0.144 -1.717 -0.587 RESID 59 (V): 3.003 -0.391 -1.957 0.799 0.315 -0.107 RESID 60 (D): 0.853 -0.154 -0.933 0.012 -0.497 0.200 RESID 61 (Q): -3.531 -0.053 -0.730 -1.522 0.226 -0.116 RESID 62 (H): -0.744 -0.277 ----- 1.705 -0.265 0.209 RESID 63 (W): -1.708 ----- ----- -2.817 0.311 0.817 RESID 64 (T): 1.410 -0.378 ----- -1.016 1.179 -0.230 RESID 65 (D): -2.039 ----- ----- 0.137 -1.519 -0.101 RESID 66 (I): 0.253 -0.046 ----- -0.449 0.493 0.253 RESID 67 (R): -2.402 ----- ----- -0.667 -0.106 -0.172 RESID 68 (P): ----- 0.203 ----- -1.093 -0.275 ----- RESID 69 (K): ----- 0.401 -0.525 -1.621 2.573 -0.410 RESID 70 (S): 8.128 0.200 ----- 1.333 1.675 -0.037 RESID 75 (L): ----- -0.029 ----- 0.435 -1.104 ----- RESID 76 (A): -5.081 -0.358 ----- 0.305 0.016 -0.206 RESID 77 (S): -3.905 -0.368 ----- 0.098 -0.629 -0.208 RESID 78 (G): 1.253 ----- ----- -0.016 ----- -0.161 RESID 79 (Q): 0.081 ----- ----- -0.147 2.724 -0.214 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 58 Average Difference: 0.954 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 66 Average Difference: 0.015 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 48 Average Difference: -0.157 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 68 Average Difference: 0.113 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 63 Average Difference: -0.312 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 59 Average Difference: -0.034 +/- 0.508 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.620 -0.160 RESID 2 (P): CA 63.400 63.400 62.714 0.686 RESID 2 (P): CB 32.100 32.100 32.211 -0.111 RESID 3 (G): CA 45.100 45.100 45.823 -0.723 RESID 10 (D): N 121.500 121.500 121.226 0.274 RESID 10 (D): HA 4.600 4.600 4.473 0.127 RESID 10 (D): C 175.300 175.300 176.301 -1.001 RESID 10 (D): CA 54.500 54.500 54.830 -0.330 RESID 10 (D): CB 40.900 40.900 41.351 -0.451 RESID 10 (D): H 8.420 8.420 8.367 0.053 RESID 11 (N): N 118.400 118.400 121.935 -3.535 RESID 11 (N): HA 4.950 4.950 4.507 0.443 RESID 11 (N): CA 50.800 50.800 52.380 -1.580 RESID 11 (N): CB 39.100 39.100 39.138 -0.038 RESID 11 (N): H 8.270 8.270 8.436 -0.166 RESID 12 (P): HA 4.380 4.380 4.344 0.036 RESID 12 (P): C 177.100 177.100 175.692 1.408 RESID 12 (P): CA 63.700 63.700 63.835 -0.135 RESID 12 (P): CB 31.900 31.900 30.985 0.915 RESID 13 (F): N 117.500 117.500 116.836 0.664 RESID 13 (F): HA 4.500 4.500 4.739 -0.239 RESID 13 (F): C 175.700 175.700 175.479 0.221 RESID 13 (F): CA 58.300 58.300 55.780 2.520 RESID 13 (F): CB 38.700 38.700 38.927 -0.227 RESID 13 (F): H 8.120 8.120 7.406 0.714 RESID 14 (D): N 120.000 120.000 120.695 -0.695 RESID 14 (D): HA 4.620 4.620 4.380 0.240 RESID 14 (D): C 175.800 175.800 175.501 0.299 RESID 14 (D): CA 54.400 54.400 54.622 -0.222 RESID 14 (D): CB 41.400 41.400 40.336 1.065 RESID 14 (D): H 8.010 8.010 7.764 0.246 RESID 15 (D): N 119.900 119.900 121.001 -1.101 RESID 15 (D): HA 4.610 4.610 4.526 0.084 RESID 15 (D): C 176.700 176.700 177.798 -1.098 RESID 15 (D): CA 54.500 54.500 55.872 -1.372 RESID 15 (D): CB 41.200 41.200 40.594 0.606 RESID 15 (D): H 7.900 7.900 7.999 -0.099 RESID 16 (E): N 122.700 122.700 124.430 -1.730 RESID 16 (E): HA 4.230 4.230 4.022 0.208 RESID 16 (E): C 176.600 176.600 177.500 -0.900 RESID 16 (E): CA 57.400 57.400 59.051 -1.651 RESID 16 (E): CB 30.100 30.100 29.450 0.650 RESID 16 (E): H 8.610 8.610 8.776 -0.166 RESID 17 (D): N 119.500 119.500 118.261 1.239 RESID 17 (D): HA 4.850 4.850 4.561 0.289 RESID 17 (D): C 176.300 176.300 176.937 -0.637 RESID 17 (D): CA 54.300 54.300 54.770 -0.470 RESID 17 (D): CB 41.600 41.600 40.740 0.860 RESID 17 (D): H 8.490 8.490 8.295 0.195 RESID 18 (G): N 107.700 107.700 107.502 0.198 RESID 18 (G): C 172.700 172.700 172.938 -0.238 RESID 18 (G): CA 44.900 44.900 44.144 0.756 RESID 18 (G): H 8.070 8.070 7.682 0.388 RESID 19 (M): N 117.400 117.400 119.756 -2.356 RESID 19 (M): HA 4.890 4.890 4.609 0.281 RESID 19 (M): C 176.000 176.000 174.663 1.337 RESID 19 (M): CA 53.700 53.700 52.953 0.747 RESID 19 (M): CB 35.100 35.100 32.620 2.480 RESID 19 (M): H 7.820 7.820 8.144 -0.324 RESID 20 (F): N 120.100 120.100 120.078 0.022 RESID 20 (F): HA 5.010 5.010 4.547 0.463 RESID 20 (F): C 174.200 174.200 174.672 -0.472 RESID 20 (F): CA 57.400 57.400 55.347 2.053 RESID 20 (F): CB 45.800 45.800 42.070 3.730 RESID 20 (F): H 9.370 9.370 8.643 0.727 RESID 21 (F): N 115.200 115.200 117.022 -1.822 RESID 21 (F): HA 5.630 5.630 5.123 0.507 RESID 21 (F): C 177.500 177.500 174.897 2.603 RESID 21 (F): CA 55.500 55.500 55.189 0.311 RESID 21 (F): CB 44.100 44.100 40.216 3.884 RESID 21 (F): H 9.600 9.600 8.188 1.412 RESID 22 (V): N 116.600 116.600 121.848 -5.248 RESID 22 (V): C 175.000 175.000 175.632 -0.632 RESID 22 (V): CA 62.700 62.700 61.813 0.887 RESID 22 (V): CB 32.800 32.800 31.691 1.109 RESID 22 (V): H 8.750 8.750 8.531 0.219 RESID 23 (L): N 126.500 126.500 127.955 -1.455 RESID 23 (L): HA 5.640 5.640 5.614 0.026 RESID 23 (L): C 176.200 176.200 176.110 0.090 RESID 23 (L): CA 51.800 51.800 53.048 -1.248 RESID 23 (L): CB 46.700 46.700 45.283 1.417 RESID 23 (L): H 9.530 9.530 8.986 0.544 RESID 24 (I): N 117.700 117.700 118.856 -1.156 RESID 24 (I): HA 5.690 5.690 5.324 0.366 RESID 24 (I): C 174.300 174.300 173.680 0.620 RESID 24 (I): CA 58.900 58.900 59.435 -0.535 RESID 24 (I): CB 43.600 43.600 42.311 1.289 RESID 24 (I): H 9.300 9.300 9.001 0.299 RESID 25 (N): N 122.500 122.500 125.839 -3.339 RESID 25 (N): HA 4.700 4.700 5.046 -0.346 RESID 25 (N): C 177.700 177.700 176.111 1.589 RESID 25 (N): CA 49.700 49.700 51.890 -2.190 RESID 25 (N): CB 37.600 37.600 40.416 -2.816 RESID 25 (N): H 7.300 7.300 8.629 -1.329 RESID 26 (D): N 118.100 118.100 124.368 -6.268 RESID 26 (D): HA 4.360 4.360 4.369 -0.009 RESID 26 (D): C 176.700 176.700 176.886 -0.186 RESID 26 (D): CA 56.500 56.500 56.436 0.064 RESID 26 (D): CB 39.900 39.900 40.631 -0.731 RESID 26 (D): H 8.340 8.340 8.501 -0.161 RESID 27 (E): N 117.600 117.600 117.285 0.315 RESID 27 (E): HA 4.540 4.540 4.166 0.374 RESID 27 (E): C 175.100 175.100 176.125 -1.025 RESID 27 (E): CA 55.700 55.700 56.200 -0.500 RESID 27 (E): CB 29.500 29.500 28.887 0.613 RESID 27 (E): H 7.190 7.190 7.612 -0.422 RESID 28 (E): N 112.800 112.800 115.079 -2.279 RESID 28 (E): HA 3.590 3.590 3.897 -0.307 RESID 28 (E): C 175.200 175.200 174.809 0.391 RESID 28 (E): CA 57.800 57.800 57.189 0.611 RESID 28 (E): CB 26.500 26.500 27.256 -0.756 RESID 28 (E): H 8.050 8.050 8.222 -0.172 RESID 29 (Q): N 117.200 117.200 117.868 -0.668 RESID 29 (Q): HA 4.280 4.280 4.583 -0.303 RESID 29 (Q): C 174.600 174.600 175.069 -0.469 RESID 29 (Q): CA 54.900 54.900 54.036 0.864 RESID 29 (Q): CB 29.300 29.300 30.314 -1.014 RESID 29 (Q): H 7.840 7.840 7.607 0.233 RESID 30 (H): HA 6.060 6.060 5.739 0.321 RESID 30 (H): C 175.900 175.900 174.920 0.980 RESID 30 (H): CA 54.700 54.700 54.160 0.540 RESID 30 (H): CB 32.900 32.900 31.269 1.631 RESID 31 (S): N 113.100 113.100 115.798 -2.698 RESID 31 (S): HA 4.740 4.740 4.726 0.014 RESID 31 (S): C 173.200 173.200 172.092 1.108 RESID 31 (S): CA 57.400 57.400 57.164 0.236 RESID 31 (S): CB 66.600 66.600 64.384 2.216 RESID 31 (S): H 8.850 8.850 9.206 -0.356 RESID 32 (L): HA 5.360 5.360 4.981 0.379 RESID 32 (L): C 178.200 178.200 174.734 3.466 RESID 32 (L): CA 56.000 56.000 54.591 1.409 RESID 32 (L): CB 43.700 43.700 44.270 -0.570 RESID 33 (W): N 123.400 123.400 129.904 -6.504 RESID 33 (W): HA 5.300 5.300 4.936 0.364 RESID 33 (W): CA 54.100 54.100 54.225 -0.125 RESID 33 (W): CB 35.500 35.500 33.750 1.750 RESID 33 (W): H 9.170 9.170 9.312 -0.142 RESID 34 (P): HA 3.810 3.810 4.458 -0.648 RESID 34 (P): C 177.400 177.400 177.220 0.180 RESID 34 (P): CA 61.800 61.800 62.211 -0.411 RESID 34 (P): CB 32.000 32.000 32.804 -0.805 RESID 35 (T): N 107.700 107.700 113.526 -5.826 RESID 35 (T): HA 3.730 3.730 4.301 -0.571 RESID 35 (T): C 176.100 176.100 175.639 0.461 RESID 35 (T): CA 63.600 63.600 64.877 -1.277 RESID 35 (T): CB 68.200 68.200 68.345 -0.145 RESID 35 (T): H 7.260 7.260 7.932 -0.672 RESID 36 (F): N 114.500 114.500 118.410 -3.910 RESID 36 (F): HA 4.510 4.510 4.511 -0.001 RESID 36 (F): C 174.500 174.500 175.532 -1.032 RESID 36 (F): CA 56.900 56.900 57.712 -0.811 RESID 36 (F): CB 37.600 37.600 38.244 -0.644 RESID 36 (F): H 6.770 6.770 7.273 -0.503 RESID 37 (A): N 125.300 125.300 121.040 4.260 RESID 37 (A): HA 4.710 4.710 4.616 0.094 RESID 37 (A): C 177.300 177.300 174.964 2.336 RESID 37 (A): CA 50.200 50.200 51.269 -1.069 RESID 37 (A): CB 20.400 20.400 21.490 -1.090 RESID 37 (A): H 6.950 6.950 7.440 -0.490 RESID 38 (D): N 124.500 124.500 118.103 6.397 RESID 38 (D): HA 4.480 4.480 4.930 -0.450 RESID 38 (D): C 176.700 176.700 175.731 0.969 RESID 38 (D): CA 55.000 55.000 53.078 1.922 RESID 38 (D): CB 40.400 40.400 43.282 -2.882 RESID 38 (D): H 8.870 8.870 8.596 0.274 RESID 39 (V): N 126.000 126.000 123.978 2.022 RESID 39 (V): HA 3.360 3.360 3.581 -0.221 RESID 39 (V): CA 61.100 61.100 60.772 0.328 RESID 39 (V): CB 32.200 32.200 31.772 0.428 RESID 39 (V): H 8.650 8.650 8.373 0.277 RESID 40 (P): HA 4.250 4.250 4.391 -0.141 RESID 40 (P): C 175.800 175.800 176.524 -0.724 RESID 40 (P): CA 62.200 62.200 62.201 -0.001 RESID 40 (P): CB 31.700 31.700 32.222 -0.522 RESID 41 (A): N 122.700 122.700 125.833 -3.133 RESID 41 (A): HA 4.180 4.180 4.050 0.130 RESID 41 (A): C 179.000 179.000 178.708 0.292 RESID 41 (A): CA 53.300 53.300 53.597 -0.297 RESID 41 (A): CB 18.300 18.300 18.950 -0.650 RESID 41 (A): H 8.280 8.280 8.490 -0.210 RESID 42 (G): N 109.800 109.800 111.338 -1.538 RESID 42 (G): C 173.800 173.800 173.629 0.171 RESID 42 (G): CA 44.700 44.700 44.868 -0.168 RESID 42 (G): H 8.770 8.770 8.294 0.476 RESID 43 (W): N 120.300 120.300 122.432 -2.132 RESID 43 (W): HA 4.950 4.950 5.205 -0.255 RESID 43 (W): C 174.900 174.900 175.909 -1.009 RESID 43 (W): CA 55.700 55.700 56.251 -0.550 RESID 43 (W): CB 32.000 32.000 30.164 1.836 RESID 43 (W): H 7.740 7.740 7.938 -0.198 RESID 44 (R): N 117.700 117.700 123.252 -5.552 RESID 44 (R): HA 4.720 4.720 4.727 -0.007 RESID 44 (R): C 174.900 174.900 175.299 -0.399 RESID 44 (R): CA 53.900 53.900 54.706 -0.806 RESID 44 (R): CB 33.200 33.200 32.302 0.898 RESID 44 (R): H 8.990 8.990 9.108 -0.118 RESID 45 (V): N 122.800 122.800 125.800 -3.000 RESID 45 (V): HA 3.980 3.980 4.177 -0.197 RESID 45 (V): C 177.600 177.600 176.817 0.783 RESID 45 (V): CA 63.700 63.700 63.288 0.412 RESID 45 (V): CB 32.100 32.100 30.548 1.552 RESID 45 (V): H 8.720 8.720 8.708 0.012 RESID 46 (V): N 120.400 120.400 125.086 -4.686 RESID 46 (V): HA 4.680 4.680 4.171 0.509 RESID 46 (V): C 174.200 174.200 174.928 -0.728 RESID 46 (V): CA 60.500 60.500 63.529 -3.029 RESID 46 (V): CB 34.000 34.000 32.878 1.122 RESID 46 (V): H 9.060 9.060 8.864 0.196 RESID 47 (F): N 121.100 121.100 120.828 0.272 RESID 47 (F): HA 4.450 4.450 4.622 -0.172 RESID 47 (F): CA 58.700 58.700 55.172 3.528 RESID 47 (F): CB 41.700 41.700 40.816 0.884 RESID 47 (F): H 7.680 7.680 8.238 -0.558 RESID 48 (G): N 112.600 112.600 112.520 0.080 RESID 48 (G): C 174.700 174.700 173.551 1.149 RESID 48 (G): CA 42.000 42.000 44.479 -2.479 RESID 48 (G): H 7.380 7.380 8.528 -1.148 RESID 49 (E): N 120.600 120.600 118.605 1.995 RESID 49 (E): HA 4.230 4.230 4.148 0.082 RESID 49 (E): C 174.900 174.900 175.100 -0.200 RESID 49 (E): CA 56.300 56.300 57.020 -0.720 RESID 49 (E): CB 31.200 31.200 27.518 3.682 RESID 49 (E): H 8.510 8.510 8.435 0.075 RESID 50 (A): N 126.600 126.600 128.576 -1.976 RESID 50 (A): HA 4.640 4.640 4.569 0.071 RESID 50 (A): C 175.100 175.100 175.903 -0.803 RESID 50 (A): CA 51.400 51.400 49.850 1.550 RESID 50 (A): CB 23.200 23.200 22.400 0.800 RESID 50 (A): H 9.440 9.440 8.496 0.944 RESID 51 (S): N 115.100 115.100 115.006 0.094 RESID 51 (S): HA 4.740 4.740 4.421 0.319 RESID 51 (S): C 175.000 175.000 176.045 -1.045 RESID 51 (S): CA 58.100 58.100 58.228 -0.128 RESID 51 (S): CB 64.700 64.700 64.153 0.547 RESID 51 (S): H 8.950 8.950 8.631 0.319 RESID 52 (R): N 123.500 123.500 125.032 -1.532 RESID 52 (R): HA 3.410 3.410 4.012 -0.602 RESID 52 (R): C 178.200 178.200 177.771 0.429 RESID 52 (R): CA 61.000 61.000 59.587 1.413 RESID 52 (R): CB 29.900 29.900 29.774 0.126 RESID 52 (R): H 9.540 9.540 8.190 1.350 RESID 53 (A): N 118.000 118.000 119.506 -1.506 RESID 53 (A): HA 4.030 4.030 4.151 -0.121 RESID 53 (A): C 181.000 181.000 179.865 1.135 RESID 53 (A): CA 55.300 55.300 55.229 0.071 RESID 53 (A): CB 18.100 18.100 17.852 0.247 RESID 53 (A): H 8.770 8.770 8.663 0.107 RESID 54 (S): N 115.300 115.300 115.001 0.299 RESID 54 (S): HA 4.350 4.350 4.305 0.045 RESID 54 (S): C 177.500 177.500 176.997 0.503 RESID 54 (S): CA 61.900 61.900 62.454 -0.554 RESID 54 (S): CB 63.100 63.100 63.067 0.033 RESID 54 (S): H 8.140 8.140 7.919 0.221 RESID 55 (C): N 121.900 121.900 120.868 1.032 RESID 55 (C): HA 4.160 4.160 4.309 -0.148 RESID 55 (C): C 176.300 176.300 176.859 -0.559 RESID 55 (C): CA 64.300 64.300 64.574 -0.274 RESID 55 (C): CB 27.000 27.000 26.887 0.113 RESID 55 (C): H 8.430 8.430 8.359 0.071 RESID 56 (V): N 121.100 121.100 120.614 0.486 RESID 56 (V): HA 3.490 3.490 3.624 -0.134 RESID 56 (V): C 177.800 177.800 177.936 -0.136 RESID 56 (V): CA 67.000 67.000 67.546 -0.546 RESID 56 (V): CB 31.600 31.600 31.468 0.132 RESID 56 (V): H 8.750 8.750 8.553 0.197 RESID 57 (E): N 119.200 119.200 120.196 -0.996 RESID 57 (E): HA 4.070 4.070 3.946 0.124 RESID 57 (E): C 177.900 177.900 178.601 -0.701 RESID 57 (E): CA 59.300 59.300 59.846 -0.546 RESID 57 (E): CB 29.500 29.500 29.820 -0.320 RESID 57 (E): H 7.780 7.780 8.372 -0.592 RESID 58 (Y): N 119.400 119.400 120.762 -1.362 RESID 58 (Y): HA 3.890 3.890 4.222 -0.332 RESID 58 (Y): CA 62.200 62.200 62.169 0.031 RESID 58 (Y): CB 37.200 37.200 38.751 -1.551 RESID 58 (Y): H 7.700 7.700 8.309 -0.609 RESID 59 (V): N 121.500 121.500 119.543 1.957 RESID 59 (V): HA 3.360 3.360 3.643 -0.283 RESID 59 (V): C 176.300 176.300 177.371 -1.071 RESID 59 (V): CA 67.400 67.400 66.877 0.523 RESID 59 (V): CB 31.400 31.400 31.785 -0.385 RESID 59 (V): H 8.380 8.380 8.478 -0.098 RESID 60 (D): N 120.000 120.000 117.770 2.230 RESID 60 (D): HA 4.410 4.410 4.327 0.083 RESID 60 (D): C 178.300 178.300 179.598 -1.298 RESID 60 (D): CA 57.100 57.100 57.139 -0.039 RESID 60 (D): CB 40.600 40.600 40.988 -0.388 RESID 60 (D): H 8.580 8.580 8.027 0.553 RESID 61 (Q): N 114.500 114.500 118.222 -3.722 RESID 61 (Q): HA 4.010 4.010 4.019 -0.009 RESID 61 (Q): C 176.700 176.700 178.087 -1.387 RESID 61 (Q): CA 56.700 56.700 58.285 -1.585 RESID 61 (Q): CB 28.800 28.800 28.734 0.066 RESID 61 (Q): H 7.810 7.810 8.249 -0.439 RESID 62 (H): N 115.100 115.100 114.900 0.200 RESID 62 (H): HA 4.380 4.380 4.603 -0.223 RESID 62 (H): CA 57.300 57.300 56.067 1.233 RESID 62 (H): CB 29.000 29.000 29.137 -0.137 RESID 62 (H): H 7.730 7.730 7.658 0.072 RESID 63 (W): N 121.500 121.500 120.943 0.557 RESID 63 (W): CA 58.800 58.800 57.903 0.897 RESID 63 (W): CB 29.700 29.700 29.374 0.326 RESID 63 (W): H 8.180 8.180 7.315 0.865 RESID 64 (T): N 114.900 114.900 113.250 1.650 RESID 64 (T): HA 4.180 4.180 4.132 0.048 RESID 64 (T): CA 62.100 62.100 64.035 -1.935 RESID 64 (T): CB 69.500 69.500 68.947 0.553 RESID 64 (T): H 7.940 7.940 7.803 0.137 RESID 65 (D): N 122.900 122.900 122.202 0.698 RESID 65 (D): CA 54.400 54.400 53.673 0.727 RESID 65 (D): CB 41.100 41.100 43.508 -2.408 RESID 65 (D): H 8.340 8.340 8.409 -0.069 RESID 66 (I): N 122.200 122.200 119.851 2.349 RESID 66 (I): HA 4.160 4.160 4.352 -0.192 RESID 66 (I): CA 61.100 61.100 59.964 1.136 RESID 66 (I): CB 38.500 38.500 41.589 -3.089 RESID 66 (I): H 8.250 8.250 8.335 -0.085 RESID 67 (R): N 124.000 124.000 124.414 -0.414 RESID 67 (R): CA 53.900 53.900 56.469 -2.569 RESID 67 (R): CB 30.000 30.000 28.607 1.393 RESID 67 (R): H 8.490 8.490 8.134 0.356 RESID 68 (P): HA 4.440 4.440 4.460 -0.020 RESID 68 (P): CA 63.100 63.100 62.352 0.748 RESID 68 (P): CB 32.100 32.100 32.077 0.023 RESID 69 (K): HA 4.330 4.330 4.177 0.153 RESID 69 (K): C 175.900 175.900 176.632 -0.732 RESID 69 (K): CA 56.300 56.300 56.054 0.245 RESID 69 (K): CB 33.000 33.000 31.500 1.500 RESID 69 (K): H 8.270 8.270 8.354 -0.084 RESID 70 (S): N 122.300 122.300 120.691 1.609 RESID 70 (S): HA 4.580 4.580 4.374 0.206 RESID 70 (S): CA 59.900 59.900 58.605 1.295 RESID 70 (S): CB 65.100 65.100 63.587 1.513 RESID 70 (S): H 8.140 8.140 8.265 -0.125 RESID 75 (L): HA 4.320 4.320 4.677 -0.357 RESID 75 (L): CA 55.400 55.400 54.716 0.684 RESID 75 (L): CB 42.100 42.100 44.353 -2.253 RESID 76 (A): N 124.000 124.000 126.580 -2.580 RESID 76 (A): HA 4.330 4.330 4.673 -0.343 RESID 76 (A): CA 52.700 52.700 51.376 1.324 RESID 76 (A): CB 19.000 19.000 20.291 -1.291 RESID 76 (A): H 8.200 8.200 8.068 0.132 RESID 77 (S): N 114.100 114.100 113.885 0.215 RESID 77 (S): HA 4.450 4.450 4.418 0.032 RESID 77 (S): CA 58.200 58.200 58.262 -0.062 RESID 77 (S): CB 63.900 63.900 63.857 0.043 RESID 77 (S): H 8.210 8.210 8.340 -0.130 RESID 78 (G): N 110.500 110.500 109.981 0.519 RESID 78 (G): CA 45.400 45.400 46.115 -0.715 RESID 78 (G): H 8.390 8.390 8.147 0.243 RESID 79 (Q): N 119.600 119.600 121.998 -2.398 RESID 79 (Q): CA 55.600 55.600 54.505 1.095 RESID 79 (Q): CB 29.600 29.600 30.203 -0.603 RESID 79 (Q): H 8.250 8.250 7.988 0.262 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.723 ----- ----- RESID 10 (D): 0.274 0.127 -1.001 -0.330 -0.451 0.053 RESID 11 (N): -3.535 0.443 ----- -1.580 -0.038 -0.166 RESID 12 (P): ----- 0.036 1.408 -0.135 0.915 ----- RESID 13 (F): 0.664 -0.239 0.221 2.520 -0.227 0.714 RESID 14 (D): -0.695 0.240 0.299 -0.222 1.065 0.246 RESID 15 (D): -1.101 0.084 -1.098 -1.372 0.606 -0.099 RESID 16 (E): -1.730 0.208 -0.900 -1.651 0.650 -0.166 RESID 17 (D): 1.239 0.289 -0.637 -0.470 0.860 0.195 RESID 18 (G): 0.198 ----- -0.238 0.756 ----- 0.388 RESID 19 (M): -2.356 0.281 1.337 0.747 2.480 -0.324 RESID 20 (F): 0.022 0.463 -0.472 2.053 3.730 0.727 RESID 21 (F): -1.822 0.507 2.603 0.311 3.884 1.412 RESID 22 (V): -5.248 ----- -0.632 0.887 1.109 0.219 RESID 23 (L): -1.455 0.026 0.090 -1.248 1.417 0.544 RESID 24 (I): -1.156 0.366 0.620 -0.535 1.289 0.299 RESID 25 (N): -3.339 -0.346 1.589 -2.190 -2.816 -1.329 RESID 26 (D): -6.268 -0.009 -0.186 0.064 -0.731 -0.161 RESID 27 (E): 0.315 0.374 -1.025 -0.500 0.613 -0.422 RESID 28 (E): -2.279 -0.307 0.391 0.611 -0.756 -0.172 RESID 29 (Q): -0.668 -0.303 -0.469 0.864 -1.014 0.233 RESID 30 (H): ----- 0.321 0.980 0.540 1.631 ----- RESID 31 (S): -2.698 0.014 1.108 0.236 2.216 -0.356 RESID 32 (L): ----- 0.379 3.466 1.409 -0.570 ----- RESID 33 (W): -6.504 0.364 ----- -0.125 1.750 -0.142 RESID 34 (P): ----- -0.648 0.180 -0.411 -0.805 ----- RESID 35 (T): -5.826 -0.571 0.461 -1.277 -0.145 -0.672 RESID 36 (F): -3.910 -0.001 -1.032 -0.811 -0.644 -0.503 RESID 37 (A): 4.260 0.094 2.336 -1.069 -1.090 -0.490 RESID 38 (D): 6.397 -0.450 0.969 1.922 -2.882 0.274 RESID 39 (V): 2.022 -0.221 ----- 0.328 0.428 0.277 RESID 40 (P): ----- -0.141 -0.724 -0.001 -0.522 ----- RESID 41 (A): -3.133 0.130 0.292 -0.297 -0.650 -0.210 RESID 42 (G): -1.538 ----- 0.171 -0.168 ----- 0.476 RESID 43 (W): -2.132 -0.255 -1.009 -0.550 1.836 -0.198 RESID 44 (R): -5.552 -0.007 -0.399 -0.806 0.898 -0.118 RESID 45 (V): -3.000 -0.197 0.783 0.412 1.552 0.012 RESID 46 (V): -4.686 0.509 -0.728 -3.029 1.122 0.196 RESID 47 (F): 0.272 -0.172 ----- 3.528 0.884 -0.558 RESID 48 (G): 0.080 ----- 1.149 -2.479 ----- -1.148 RESID 49 (E): 1.995 0.082 -0.200 -0.720 3.682 0.075 RESID 50 (A): -1.976 0.071 -0.803 1.550 0.800 0.944 RESID 51 (S): 0.094 0.319 -1.045 -0.128 0.547 0.319 RESID 52 (R): -1.532 -0.602 0.429 1.413 0.126 1.350 RESID 53 (A): -1.506 -0.121 1.135 0.071 0.247 0.107 RESID 54 (S): 0.299 0.045 0.503 -0.554 0.033 0.221 RESID 55 (C): 1.032 -0.148 -0.559 -0.274 0.113 0.071 RESID 56 (V): 0.486 -0.134 -0.136 -0.546 0.132 0.197 RESID 57 (E): -0.996 0.124 -0.701 -0.546 -0.320 -0.592 RESID 58 (Y): -1.362 -0.332 ----- 0.031 -1.551 -0.609 RESID 59 (V): 1.957 -0.283 -1.071 0.523 -0.385 -0.098 RESID 60 (D): 2.230 0.083 -1.298 -0.039 -0.388 0.553 RESID 61 (Q): -3.722 -0.009 -1.387 -1.585 0.066 -0.439 RESID 62 (H): 0.200 -0.223 ----- 1.233 -0.137 0.072 RESID 63 (W): 0.557 ----- ----- 0.897 0.326 0.865 RESID 64 (T): 1.650 0.048 ----- -1.935 0.553 0.137 RESID 65 (D): 0.698 ----- ----- 0.727 -2.408 -0.069 RESID 66 (I): 2.349 -0.192 ----- 1.136 -3.089 -0.085 RESID 67 (R): -0.414 ----- ----- -2.569 1.393 0.356 RESID 68 (P): ----- -0.020 ----- 0.748 0.023 ----- RESID 69 (K): ----- 0.153 -0.732 0.245 1.500 -0.084 RESID 70 (S): 1.609 0.206 ----- 1.295 1.513 -0.125 RESID 75 (L): ----- -0.357 ----- 0.684 -2.253 ----- RESID 76 (A): -2.580 -0.343 ----- 1.324 -1.291 0.132 RESID 77 (S): 0.215 0.032 ----- -0.062 0.043 -0.130 RESID 78 (G): 0.519 ----- ----- -0.715 ----- 0.243 RESID 79 (Q): -2.398 ----- ----- 1.095 -0.603 0.262 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 58 Average Difference: 0.957 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 66 Average Difference: 0.014 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 48 Average Difference: -0.084 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 68 Average Difference: 0.012 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 63 Average Difference: -0.256 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 59 Average Difference: -0.046 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.386 0.074 RESID 2 (P): CA 63.400 63.400 62.881 0.519 RESID 2 (P): CB 32.100 32.100 31.343 0.757 RESID 3 (G): CA 45.100 45.100 45.234 -0.134 RESID 10 (D): N 121.500 121.500 123.989 -2.489 RESID 10 (D): HA 4.600 4.600 4.652 -0.052 RESID 10 (D): C 175.300 175.300 174.998 0.302 RESID 10 (D): CA 54.500 54.500 53.673 0.827 RESID 10 (D): CB 40.900 40.900 42.105 -1.205 RESID 10 (D): H 8.420 8.420 8.629 -0.209 RESID 11 (N): N 118.400 118.400 118.322 0.078 RESID 11 (N): HA 4.950 4.950 4.878 0.072 RESID 11 (N): CA 50.800 50.800 51.881 -1.081 RESID 11 (N): CB 39.100 39.100 38.058 1.042 RESID 11 (N): H 8.270 8.270 8.530 -0.260 RESID 12 (P): HA 4.380 4.380 4.319 0.061 RESID 12 (P): C 177.100 177.100 175.781 1.319 RESID 12 (P): CA 63.700 63.700 64.021 -0.321 RESID 12 (P): CB 31.900 31.900 31.749 0.151 RESID 13 (F): N 117.500 117.500 110.834 6.666 RESID 13 (F): HA 4.500 4.500 4.466 0.034 RESID 13 (F): C 175.700 175.700 174.358 1.342 RESID 13 (F): CA 58.300 58.300 55.130 3.170 RESID 13 (F): CB 38.700 38.700 38.276 0.424 RESID 13 (F): H 8.120 8.120 7.215 0.905 RESID 14 (D): N 120.000 120.000 121.082 -1.082 RESID 14 (D): HA 4.620 4.620 4.369 0.251 RESID 14 (D): C 175.800 175.800 176.568 -0.768 RESID 14 (D): CA 54.400 54.400 55.333 -0.933 RESID 14 (D): CB 41.400 41.400 41.653 -0.253 RESID 14 (D): H 8.010 8.010 7.179 0.831 RESID 15 (D): N 119.900 119.900 122.141 -2.241 RESID 15 (D): HA 4.610 4.610 4.521 0.089 RESID 15 (D): C 176.700 176.700 177.273 -0.573 RESID 15 (D): CA 54.500 54.500 55.375 -0.875 RESID 15 (D): CB 41.200 41.200 40.346 0.854 RESID 15 (D): H 7.900 7.900 7.672 0.228 RESID 16 (E): N 122.700 122.700 124.036 -1.336 RESID 16 (E): HA 4.230 4.230 4.204 0.026 RESID 16 (E): C 176.600 176.600 177.220 -0.620 RESID 16 (E): CA 57.400 57.400 58.347 -0.947 RESID 16 (E): CB 30.100 30.100 29.704 0.396 RESID 16 (E): H 8.610 8.610 8.574 0.036 RESID 17 (D): N 119.500 119.500 117.070 2.430 RESID 17 (D): HA 4.850 4.850 4.485 0.365 RESID 17 (D): C 176.300 176.300 177.440 -1.140 RESID 17 (D): CA 54.300 54.300 55.518 -1.218 RESID 17 (D): CB 41.600 41.600 40.662 0.938 RESID 17 (D): H 8.490 8.490 8.287 0.203 RESID 18 (G): N 107.700 107.700 107.725 -0.025 RESID 18 (G): C 172.700 172.700 172.509 0.191 RESID 18 (G): CA 44.900 44.900 44.279 0.621 RESID 18 (G): H 8.070 8.070 7.624 0.446 RESID 19 (M): N 117.400 117.400 118.312 -0.912 RESID 19 (M): HA 4.890 4.890 4.695 0.195 RESID 19 (M): C 176.000 176.000 174.584 1.416 RESID 19 (M): CA 53.700 53.700 54.700 -1.000 RESID 19 (M): CB 35.100 35.100 34.729 0.371 RESID 19 (M): H 7.820 7.820 8.220 -0.400 RESID 20 (F): N 120.100 120.100 118.903 1.197 RESID 20 (F): HA 5.010 5.010 4.610 0.400 RESID 20 (F): C 174.200 174.200 174.777 -0.577 RESID 20 (F): CA 57.400 57.400 55.219 2.181 RESID 20 (F): CB 45.800 45.800 42.102 3.698 RESID 20 (F): H 9.370 9.370 8.602 0.768 RESID 21 (F): N 115.200 115.200 116.110 -0.910 RESID 21 (F): HA 5.630 5.630 5.336 0.294 RESID 21 (F): C 177.500 177.500 174.883 2.617 RESID 21 (F): CA 55.500 55.500 55.432 0.068 RESID 21 (F): CB 44.100 44.100 40.521 3.579 RESID 21 (F): H 9.600 9.600 8.457 1.143 RESID 22 (V): N 116.600 116.600 121.026 -4.426 RESID 22 (V): C 175.000 175.000 175.369 -0.369 RESID 22 (V): CA 62.700 62.700 62.215 0.485 RESID 22 (V): CB 32.800 32.800 32.191 0.609 RESID 22 (V): H 8.750 8.750 8.662 0.088 RESID 23 (L): N 126.500 126.500 127.849 -1.349 RESID 23 (L): HA 5.640 5.640 5.555 0.085 RESID 23 (L): C 176.200 176.200 175.833 0.367 RESID 23 (L): CA 51.800 51.800 53.540 -1.740 RESID 23 (L): CB 46.700 46.700 46.098 0.602 RESID 23 (L): H 9.530 9.530 8.921 0.609 RESID 24 (I): N 117.700 117.700 119.151 -1.451 RESID 24 (I): HA 5.690 5.690 5.440 0.250 RESID 24 (I): C 174.300 174.300 173.410 0.890 RESID 24 (I): CA 58.900 58.900 58.790 0.110 RESID 24 (I): CB 43.600 43.600 42.638 0.962 RESID 24 (I): H 9.300 9.300 9.045 0.255 RESID 25 (N): N 122.500 122.500 124.945 -2.445 RESID 25 (N): HA 4.700 4.700 4.917 -0.217 RESID 25 (N): C 177.700 177.700 176.035 1.665 RESID 25 (N): CA 49.700 49.700 51.036 -1.336 RESID 25 (N): CB 37.600 37.600 39.994 -2.394 RESID 25 (N): H 7.300 7.300 8.388 -1.088 RESID 26 (D): N 118.100 118.100 123.510 -5.410 RESID 26 (D): HA 4.360 4.360 4.283 0.077 RESID 26 (D): C 176.700 176.700 177.306 -0.606 RESID 26 (D): CA 56.500 56.500 56.828 -0.328 RESID 26 (D): CB 39.900 39.900 41.011 -1.111 RESID 26 (D): H 8.340 8.340 8.763 -0.423 RESID 27 (E): N 117.600 117.600 119.346 -1.746 RESID 27 (E): HA 4.540 4.540 4.259 0.281 RESID 27 (E): C 175.100 175.100 175.630 -0.530 RESID 27 (E): CA 55.700 55.700 55.489 0.212 RESID 27 (E): CB 29.500 29.500 27.837 1.663 RESID 27 (E): H 7.190 7.190 7.866 -0.676 RESID 28 (E): N 112.800 112.800 114.188 -1.388 RESID 28 (E): HA 3.590 3.590 3.901 -0.311 RESID 28 (E): C 175.200 175.200 175.482 -0.282 RESID 28 (E): CA 57.800 57.800 57.422 0.378 RESID 28 (E): CB 26.500 26.500 27.268 -0.768 RESID 28 (E): H 8.050 8.050 7.972 0.078 RESID 29 (Q): N 117.200 117.200 118.086 -0.886 RESID 29 (Q): HA 4.280 4.280 4.104 0.176 RESID 29 (Q): C 174.600 174.600 175.141 -0.541 RESID 29 (Q): CA 54.900 54.900 55.532 -0.632 RESID 29 (Q): CB 29.300 29.300 29.062 0.238 RESID 29 (Q): H 7.840 7.840 7.538 0.302 RESID 30 (H): HA 6.060 6.060 5.926 0.134 RESID 30 (H): C 175.900 175.900 174.852 1.048 RESID 30 (H): CA 54.700 54.700 53.719 0.981 RESID 30 (H): CB 32.900 32.900 31.308 1.592 RESID 31 (S): N 113.100 113.100 117.184 -4.084 RESID 31 (S): HA 4.740 4.740 4.829 -0.088 RESID 31 (S): C 173.200 173.200 172.006 1.194 RESID 31 (S): CA 57.400 57.400 57.957 -0.557 RESID 31 (S): CB 66.600 66.600 64.494 2.106 RESID 31 (S): H 8.850 8.850 8.910 -0.060 RESID 32 (L): HA 5.360 5.360 5.112 0.248 RESID 32 (L): C 178.200 178.200 174.979 3.221 RESID 32 (L): CA 56.000 56.000 54.686 1.314 RESID 32 (L): CB 43.700 43.700 45.096 -1.397 RESID 33 (W): N 123.400 123.400 129.243 -5.843 RESID 33 (W): HA 5.300 5.300 4.950 0.350 RESID 33 (W): CA 54.100 54.100 54.384 -0.284 RESID 33 (W): CB 35.500 35.500 33.399 2.101 RESID 33 (W): H 9.170 9.170 9.231 -0.061 RESID 34 (P): HA 3.810 3.810 4.609 -0.799 RESID 34 (P): C 177.400 177.400 177.602 -0.202 RESID 34 (P): CA 61.800 61.800 62.285 -0.485 RESID 34 (P): CB 32.000 32.000 33.472 -1.472 RESID 35 (T): N 107.700 107.700 115.517 -7.817 RESID 35 (T): HA 3.730 3.730 4.301 -0.571 RESID 35 (T): C 176.100 176.100 175.158 0.942 RESID 35 (T): CA 63.600 63.600 65.171 -1.571 RESID 35 (T): CB 68.200 68.200 68.209 -0.009 RESID 35 (T): H 7.260 7.260 8.103 -0.843 RESID 36 (F): N 114.500 114.500 118.161 -3.661 RESID 36 (F): HA 4.510 4.510 4.638 -0.128 RESID 36 (F): C 174.500 174.500 174.944 -0.444 RESID 36 (F): CA 56.900 56.900 57.252 -0.352 RESID 36 (F): CB 37.600 37.600 38.596 -0.997 RESID 36 (F): H 6.770 6.770 7.538 -0.768 RESID 37 (A): N 125.300 125.300 121.656 3.644 RESID 37 (A): HA 4.710 4.710 4.627 0.083 RESID 37 (A): C 177.300 177.300 175.772 1.528 RESID 37 (A): CA 50.200 50.200 51.127 -0.927 RESID 37 (A): CB 20.400 20.400 21.300 -0.900 RESID 37 (A): H 6.950 6.950 7.441 -0.491 RESID 38 (D): N 124.500 124.500 121.449 3.051 RESID 38 (D): HA 4.480 4.480 4.824 -0.344 RESID 38 (D): C 176.700 176.700 176.102 0.598 RESID 38 (D): CA 55.000 55.000 53.983 1.017 RESID 38 (D): CB 40.400 40.400 42.278 -1.878 RESID 38 (D): H 8.870 8.870 8.666 0.204 RESID 39 (V): N 126.000 126.000 123.692 2.308 RESID 39 (V): HA 3.360 3.360 3.629 -0.269 RESID 39 (V): CA 61.100 61.100 60.416 0.684 RESID 39 (V): CB 32.200 32.200 31.225 0.975 RESID 39 (V): H 8.650 8.650 8.447 0.203 RESID 40 (P): HA 4.250 4.250 4.386 -0.136 RESID 40 (P): C 175.800 175.800 176.054 -0.254 RESID 40 (P): CA 62.200 62.200 62.492 -0.292 RESID 40 (P): CB 31.700 31.700 31.796 -0.096 RESID 41 (A): N 122.700 122.700 126.418 -3.718 RESID 41 (A): HA 4.180 4.180 4.052 0.128 RESID 41 (A): C 179.000 179.000 178.748 0.252 RESID 41 (A): CA 53.300 53.300 53.516 -0.215 RESID 41 (A): CB 18.300 18.300 18.909 -0.609 RESID 41 (A): H 8.280 8.280 8.476 -0.196 RESID 42 (G): N 109.800 109.800 111.759 -1.959 RESID 42 (G): C 173.800 173.800 173.536 0.264 RESID 42 (G): CA 44.700 44.700 44.911 -0.211 RESID 42 (G): H 8.770 8.770 8.338 0.432 RESID 43 (W): N 120.300 120.300 121.637 -1.337 RESID 43 (W): HA 4.950 4.950 5.312 -0.362 RESID 43 (W): C 174.900 174.900 175.790 -0.890 RESID 43 (W): CA 55.700 55.700 56.106 -0.406 RESID 43 (W): CB 32.000 32.000 30.746 1.254 RESID 43 (W): H 7.740 7.740 7.941 -0.201 RESID 44 (R): N 117.700 117.700 122.898 -5.198 RESID 44 (R): HA 4.720 4.720 4.759 -0.039 RESID 44 (R): C 174.900 174.900 175.072 -0.172 RESID 44 (R): CA 53.900 53.900 54.691 -0.791 RESID 44 (R): CB 33.200 33.200 32.840 0.360 RESID 44 (R): H 8.990 8.990 8.962 0.028 RESID 45 (V): N 122.800 122.800 124.836 -2.036 RESID 45 (V): HA 3.980 3.980 4.235 -0.255 RESID 45 (V): C 177.600 177.600 176.677 0.923 RESID 45 (V): CA 63.700 63.700 63.198 0.502 RESID 45 (V): CB 32.100 32.100 30.805 1.295 RESID 45 (V): H 8.720 8.720 8.601 0.119 RESID 46 (V): N 120.400 120.400 125.925 -5.525 RESID 46 (V): HA 4.680 4.680 4.119 0.561 RESID 46 (V): C 174.200 174.200 175.058 -0.858 RESID 46 (V): CA 60.500 60.500 62.960 -2.460 RESID 46 (V): CB 34.000 34.000 32.872 1.128 RESID 46 (V): H 9.060 9.060 8.721 0.339 RESID 47 (F): N 121.100 121.100 121.909 -0.809 RESID 47 (F): HA 4.450 4.450 4.639 -0.189 RESID 47 (F): CA 58.700 58.700 56.468 2.232 RESID 47 (F): CB 41.700 41.700 41.783 -0.083 RESID 47 (F): H 7.680 7.680 8.185 -0.505 RESID 48 (G): N 112.600 112.600 113.016 -0.416 RESID 48 (G): C 174.700 174.700 173.931 0.769 RESID 48 (G): CA 42.000 42.000 44.659 -2.659 RESID 48 (G): H 7.380 7.380 8.302 -0.922 RESID 49 (E): N 120.600 120.600 119.658 0.942 RESID 49 (E): HA 4.230 4.230 4.343 -0.113 RESID 49 (E): C 174.900 174.900 175.578 -0.678 RESID 49 (E): CA 56.300 56.300 58.186 -1.886 RESID 49 (E): CB 31.200 31.200 28.281 2.919 RESID 49 (E): H 8.510 8.510 8.650 -0.140 RESID 50 (A): N 126.600 126.600 127.625 -1.025 RESID 50 (A): HA 4.640 4.640 4.800 -0.160 RESID 50 (A): C 175.100 175.100 175.428 -0.328 RESID 50 (A): CA 51.400 51.400 50.093 1.307 RESID 50 (A): CB 23.200 23.200 22.832 0.367 RESID 50 (A): H 9.440 9.440 8.717 0.723 RESID 51 (S): N 115.100 115.100 114.446 0.654 RESID 51 (S): HA 4.740 4.740 4.194 0.546 RESID 51 (S): C 175.000 175.000 176.121 -1.121 RESID 51 (S): CA 58.100 58.100 57.847 0.253 RESID 51 (S): CB 64.700 64.700 64.072 0.628 RESID 51 (S): H 8.950 8.950 8.644 0.306 RESID 52 (R): N 123.500 123.500 127.493 -3.993 RESID 52 (R): HA 3.410 3.410 3.970 -0.560 RESID 52 (R): C 178.200 178.200 177.585 0.615 RESID 52 (R): CA 61.000 61.000 59.531 1.469 RESID 52 (R): CB 29.900 29.900 29.895 0.005 RESID 52 (R): H 9.540 9.540 8.912 0.628 RESID 53 (A): N 118.000 118.000 120.373 -2.373 RESID 53 (A): HA 4.030 4.030 4.021 0.009 RESID 53 (A): C 181.000 181.000 179.478 1.522 RESID 53 (A): CA 55.300 55.300 55.398 -0.098 RESID 53 (A): CB 18.100 18.100 17.724 0.376 RESID 53 (A): H 8.770 8.770 8.333 0.437 RESID 54 (S): N 115.300 115.300 115.353 -0.053 RESID 54 (S): HA 4.350 4.350 4.176 0.174 RESID 54 (S): C 177.500 177.500 176.565 0.935 RESID 54 (S): CA 61.900 61.900 61.677 0.223 RESID 54 (S): CB 63.100 63.100 62.191 0.909 RESID 54 (S): H 8.140 8.140 7.701 0.439 RESID 55 (C): N 121.900 121.900 120.826 1.074 RESID 55 (C): HA 4.160 4.160 3.726 0.434 RESID 55 (C): C 176.300 176.300 176.764 -0.464 RESID 55 (C): CA 64.300 64.300 64.322 -0.022 RESID 55 (C): CB 27.000 27.000 26.907 0.093 RESID 55 (C): H 8.430 8.430 8.044 0.386 RESID 56 (V): N 121.100 121.100 120.104 0.996 RESID 56 (V): HA 3.490 3.490 3.577 -0.087 RESID 56 (V): C 177.800 177.800 177.965 -0.165 RESID 56 (V): CA 67.000 67.000 67.038 -0.038 RESID 56 (V): CB 31.600 31.600 31.556 0.044 RESID 56 (V): H 8.750 8.750 8.599 0.151 RESID 57 (E): N 119.200 119.200 120.731 -1.531 RESID 57 (E): HA 4.070 4.070 3.983 0.087 RESID 57 (E): C 177.900 177.900 178.578 -0.678 RESID 57 (E): CA 59.300 59.300 59.781 -0.481 RESID 57 (E): CB 29.500 29.500 29.592 -0.092 RESID 57 (E): H 7.780 7.780 8.174 -0.394 RESID 58 (Y): N 119.400 119.400 120.742 -1.342 RESID 58 (Y): HA 3.890 3.890 4.235 -0.345 RESID 58 (Y): CA 62.200 62.200 62.043 0.157 RESID 58 (Y): CB 37.200 37.200 38.728 -1.528 RESID 58 (Y): H 7.700 7.700 8.243 -0.543 RESID 59 (V): N 121.500 121.500 118.821 2.679 RESID 59 (V): HA 3.360 3.360 3.525 -0.165 RESID 59 (V): C 176.300 176.300 177.726 -1.426 RESID 59 (V): CA 67.400 67.400 66.645 0.755 RESID 59 (V): CB 31.400 31.400 30.924 0.476 RESID 59 (V): H 8.380 8.380 8.085 0.295 RESID 60 (D): N 120.000 120.000 118.650 1.350 RESID 60 (D): HA 4.410 4.410 4.447 -0.037 RESID 60 (D): C 178.300 178.300 179.631 -1.331 RESID 60 (D): CA 57.100 57.100 57.625 -0.525 RESID 60 (D): CB 40.600 40.600 40.976 -0.376 RESID 60 (D): H 8.580 8.580 8.158 0.422 RESID 61 (Q): N 114.500 114.500 118.458 -3.958 RESID 61 (Q): HA 4.010 4.010 4.128 -0.118 RESID 61 (Q): C 176.700 176.700 178.165 -1.465 RESID 61 (Q): CA 56.700 56.700 57.978 -1.278 RESID 61 (Q): CB 28.800 28.800 28.842 -0.042 RESID 61 (Q): H 7.810 7.810 8.135 -0.325 RESID 62 (H): N 115.100 115.100 116.688 -1.588 RESID 62 (H): HA 4.380 4.380 4.815 -0.435 RESID 62 (H): CA 57.300 57.300 55.200 2.100 RESID 62 (H): CB 29.000 29.000 29.012 -0.012 RESID 62 (H): H 7.730 7.730 8.028 -0.298 RESID 63 (W): N 121.500 121.500 122.964 -1.464 RESID 63 (W): CA 58.800 58.800 62.201 -3.401 RESID 63 (W): CB 29.700 29.700 29.480 0.220 RESID 63 (W): H 8.180 8.180 7.395 0.785 RESID 64 (T): N 114.900 114.900 109.711 5.189 RESID 64 (T): HA 4.180 4.180 4.166 0.014 RESID 64 (T): CA 62.100 62.100 63.974 -1.874 RESID 64 (T): CB 69.500 69.500 68.678 0.822 RESID 64 (T): H 7.940 7.940 8.164 -0.224 RESID 65 (D): N 122.900 122.900 124.191 -1.291 RESID 65 (D): CA 54.400 54.400 55.815 -1.415 RESID 65 (D): CB 41.100 41.100 39.427 1.673 RESID 65 (D): H 8.340 8.340 7.842 0.498 RESID 66 (I): N 122.200 122.200 120.583 1.617 RESID 66 (I): HA 4.160 4.160 4.410 -0.250 RESID 66 (I): CA 61.100 61.100 59.974 1.126 RESID 66 (I): CB 38.500 38.500 40.926 -2.426 RESID 66 (I): H 8.250 8.250 7.994 0.256 RESID 67 (R): N 124.000 124.000 128.586 -4.586 RESID 67 (R): CA 53.900 53.900 58.858 -4.958 RESID 67 (R): CB 30.000 30.000 28.757 1.243 RESID 67 (R): H 8.490 8.490 8.217 0.273 RESID 68 (P): HA 4.440 4.440 4.485 -0.045 RESID 68 (P): CA 63.100 63.100 62.742 0.358 RESID 68 (P): CB 32.100 32.100 32.295 -0.195 RESID 69 (K): HA 4.330 4.330 4.635 -0.305 RESID 69 (K): C 175.900 175.900 175.831 0.069 RESID 69 (K): CA 56.300 56.300 55.439 0.861 RESID 69 (K): CB 33.000 33.000 34.574 -1.574 RESID 69 (K): H 8.270 8.270 8.271 -0.001 RESID 70 (S): N 122.300 122.300 117.001 5.299 RESID 70 (S): HA 4.580 4.580 4.548 0.032 RESID 70 (S): CA 59.900 59.900 57.581 2.319 RESID 70 (S): CB 65.100 65.100 64.549 0.551 RESID 70 (S): H 8.140 8.140 8.457 -0.317 RESID 75 (L): HA 4.320 4.320 4.201 0.119 RESID 75 (L): CA 55.400 55.400 56.044 -0.644 RESID 75 (L): CB 42.100 42.100 42.194 -0.094 RESID 76 (A): N 124.000 124.000 121.489 2.511 RESID 76 (A): HA 4.330 4.330 4.428 -0.098 RESID 76 (A): CA 52.700 52.700 51.117 1.583 RESID 76 (A): CB 19.000 19.000 19.941 -0.941 RESID 76 (A): H 8.200 8.200 7.465 0.735 RESID 77 (S): N 114.100 114.100 119.343 -5.243 RESID 77 (S): HA 4.450 4.450 4.421 0.029 RESID 77 (S): CA 58.200 58.200 58.597 -0.397 RESID 77 (S): CB 63.900 63.900 62.927 0.973 RESID 77 (S): H 8.210 8.210 8.704 -0.494 RESID 78 (G): N 110.500 110.500 115.309 -4.809 RESID 78 (G): CA 45.400 45.400 44.804 0.596 RESID 78 (G): H 8.390 8.390 8.310 0.080 RESID 79 (Q): N 119.600 119.600 120.990 -1.390 RESID 79 (Q): CA 55.600 55.600 55.945 -0.345 RESID 79 (Q): CB 29.600 29.600 29.411 0.189 RESID 79 (Q): H 8.250 8.250 8.323 -0.073 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.134 ----- ----- RESID 10 (D): -2.489 -0.052 0.302 0.827 -1.205 -0.209 RESID 11 (N): 0.078 0.072 ----- -1.081 1.042 -0.260 RESID 12 (P): ----- 0.061 1.319 -0.321 0.151 ----- RESID 13 (F): 6.666 0.034 1.342 3.170 0.424 0.905 RESID 14 (D): -1.082 0.251 -0.768 -0.933 -0.253 0.831 RESID 15 (D): -2.241 0.089 -0.573 -0.875 0.854 0.228 RESID 16 (E): -1.336 0.026 -0.620 -0.947 0.396 0.036 RESID 17 (D): 2.430 0.365 -1.140 -1.218 0.938 0.203 RESID 18 (G): -0.025 ----- 0.191 0.621 ----- 0.446 RESID 19 (M): -0.912 0.195 1.416 -1.000 0.371 -0.400 RESID 20 (F): 1.197 0.400 -0.577 2.181 3.698 0.768 RESID 21 (F): -0.910 0.294 2.617 0.068 3.579 1.143 RESID 22 (V): -4.426 ----- -0.369 0.485 0.609 0.088 RESID 23 (L): -1.349 0.085 0.367 -1.740 0.602 0.609 RESID 24 (I): -1.451 0.250 0.890 0.110 0.962 0.255 RESID 25 (N): -2.445 -0.217 1.665 -1.336 -2.394 -1.088 RESID 26 (D): -5.410 0.077 -0.606 -0.328 -1.111 -0.423 RESID 27 (E): -1.746 0.281 -0.530 0.212 1.663 -0.676 RESID 28 (E): -1.388 -0.311 -0.282 0.378 -0.768 0.078 RESID 29 (Q): -0.886 0.176 -0.541 -0.632 0.238 0.302 RESID 30 (H): ----- 0.134 1.048 0.981 1.592 ----- RESID 31 (S): -4.084 -0.088 1.194 -0.557 2.106 -0.060 RESID 32 (L): ----- 0.248 3.221 1.314 -1.397 ----- RESID 33 (W): -5.843 0.350 ----- -0.284 2.101 -0.061 RESID 34 (P): ----- -0.799 -0.202 -0.485 -1.472 ----- RESID 35 (T): -7.817 -0.571 0.942 -1.571 -0.009 -0.843 RESID 36 (F): -3.661 -0.128 -0.444 -0.352 -0.997 -0.768 RESID 37 (A): 3.644 0.083 1.528 -0.927 -0.900 -0.491 RESID 38 (D): 3.051 -0.344 0.598 1.017 -1.878 0.204 RESID 39 (V): 2.308 -0.269 ----- 0.684 0.975 0.203 RESID 40 (P): ----- -0.136 -0.254 -0.292 -0.096 ----- RESID 41 (A): -3.718 0.128 0.252 -0.215 -0.609 -0.196 RESID 42 (G): -1.959 ----- 0.264 -0.211 ----- 0.432 RESID 43 (W): -1.337 -0.362 -0.890 -0.406 1.254 -0.201 RESID 44 (R): -5.198 -0.039 -0.172 -0.791 0.360 0.028 RESID 45 (V): -2.036 -0.255 0.923 0.502 1.295 0.119 RESID 46 (V): -5.525 0.561 -0.858 -2.460 1.128 0.339 RESID 47 (F): -0.809 -0.189 ----- 2.232 -0.083 -0.505 RESID 48 (G): -0.416 ----- 0.769 -2.659 ----- -0.922 RESID 49 (E): 0.942 -0.113 -0.678 -1.886 2.919 -0.140 RESID 50 (A): -1.025 -0.160 -0.328 1.307 0.367 0.723 RESID 51 (S): 0.654 0.546 -1.121 0.253 0.628 0.306 RESID 52 (R): -3.993 -0.560 0.615 1.469 0.005 0.628 RESID 53 (A): -2.373 0.009 1.522 -0.098 0.376 0.437 RESID 54 (S): -0.053 0.174 0.935 0.223 0.909 0.439 RESID 55 (C): 1.074 0.434 -0.464 -0.022 0.093 0.386 RESID 56 (V): 0.996 -0.087 -0.165 -0.038 0.044 0.151 RESID 57 (E): -1.531 0.087 -0.678 -0.481 -0.092 -0.394 RESID 58 (Y): -1.342 -0.345 ----- 0.157 -1.528 -0.543 RESID 59 (V): 2.679 -0.165 -1.426 0.755 0.476 0.295 RESID 60 (D): 1.350 -0.037 -1.331 -0.525 -0.376 0.422 RESID 61 (Q): -3.958 -0.118 -1.465 -1.278 -0.042 -0.325 RESID 62 (H): -1.588 -0.435 ----- 2.100 -0.012 -0.298 RESID 63 (W): -1.464 ----- ----- -3.401 0.220 0.785 RESID 64 (T): 5.189 0.014 ----- -1.874 0.822 -0.224 RESID 65 (D): -1.291 ----- ----- -1.415 1.673 0.498 RESID 66 (I): 1.617 -0.250 ----- 1.126 -2.426 0.256 RESID 67 (R): -4.586 ----- ----- -4.958 1.243 0.273 RESID 68 (P): ----- -0.045 ----- 0.358 -0.195 ----- RESID 69 (K): ----- -0.305 0.069 0.861 -1.574 -0.001 RESID 70 (S): 5.299 0.032 ----- 2.319 0.551 -0.317 RESID 75 (L): ----- 0.119 ----- -0.644 -0.094 ----- RESID 76 (A): 2.511 -0.098 ----- 1.583 -0.941 0.735 RESID 77 (S): -5.243 0.029 ----- -0.397 0.973 -0.494 RESID 78 (G): -4.809 ----- ----- 0.596 ----- 0.080 RESID 79 (Q): -1.390 ----- ----- -0.345 0.189 -0.073 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 58 Average Difference: 1.094 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 66 Average Difference: 0.038 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 48 Average Difference: -0.156 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 68 Average Difference: 0.158 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 63 Average Difference: -0.288 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 59 Average Difference: -0.063 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.523 -0.063 RESID 2 (P): CA 63.400 63.400 62.706 0.694 RESID 2 (P): CB 32.100 32.100 32.560 -0.460 RESID 3 (G): CA 45.100 45.100 44.770 0.330 RESID 10 (D): N 121.500 121.500 123.290 -1.790 RESID 10 (D): HA 4.600 4.600 4.641 -0.041 RESID 10 (D): C 175.300 175.300 173.978 1.322 RESID 10 (D): CA 54.500 54.500 54.165 0.335 RESID 10 (D): CB 40.900 40.900 43.341 -2.441 RESID 10 (D): H 8.420 8.420 7.847 0.573 RESID 11 (N): N 118.400 118.400 123.375 -4.975 RESID 11 (N): HA 4.950 4.950 5.025 -0.075 RESID 11 (N): CA 50.800 50.800 50.527 0.273 RESID 11 (N): CB 39.100 39.100 38.863 0.237 RESID 11 (N): H 8.270 8.270 8.541 -0.271 RESID 12 (P): HA 4.380 4.380 4.190 0.190 RESID 12 (P): C 177.100 177.100 176.029 1.071 RESID 12 (P): CA 63.700 63.700 64.016 -0.316 RESID 12 (P): CB 31.900 31.900 31.677 0.223 RESID 13 (F): N 117.500 117.500 115.320 2.180 RESID 13 (F): HA 4.500 4.500 4.809 -0.309 RESID 13 (F): C 175.700 175.700 174.511 1.189 RESID 13 (F): CA 58.300 58.300 56.736 1.563 RESID 13 (F): CB 38.700 38.700 39.731 -1.031 RESID 13 (F): H 8.120 8.120 7.800 0.320 RESID 14 (D): N 120.000 120.000 118.917 1.083 RESID 14 (D): HA 4.620 4.620 4.692 -0.072 RESID 14 (D): C 175.800 175.800 176.068 -0.268 RESID 14 (D): CA 54.400 54.400 54.237 0.163 RESID 14 (D): CB 41.400 41.400 40.734 0.666 RESID 14 (D): H 8.010 8.010 8.146 -0.136 RESID 15 (D): N 119.900 119.900 118.188 1.712 RESID 15 (D): HA 4.610 4.610 4.560 0.050 RESID 15 (D): C 176.700 176.700 176.407 0.293 RESID 15 (D): CA 54.500 54.500 53.974 0.526 RESID 15 (D): CB 41.200 41.200 42.253 -1.053 RESID 15 (D): H 7.900 7.900 7.990 -0.090 RESID 16 (E): N 122.700 122.700 116.727 5.973 RESID 16 (E): HA 4.230 4.230 4.425 -0.195 RESID 16 (E): C 176.600 176.600 176.711 -0.111 RESID 16 (E): CA 57.400 57.400 57.019 0.381 RESID 16 (E): CB 30.100 30.100 30.454 -0.354 RESID 16 (E): H 8.610 8.610 8.613 -0.003 RESID 17 (D): N 119.500 119.500 121.601 -2.101 RESID 17 (D): HA 4.850 4.850 4.499 0.351 RESID 17 (D): C 176.300 176.300 176.893 -0.593 RESID 17 (D): CA 54.300 54.300 55.525 -1.225 RESID 17 (D): CB 41.600 41.600 41.388 0.212 RESID 17 (D): H 8.490 8.490 8.517 -0.027 RESID 18 (G): N 107.700 107.700 107.623 0.077 RESID 18 (G): C 172.700 172.700 173.072 -0.372 RESID 18 (G): CA 44.900 44.900 44.240 0.659 RESID 18 (G): H 8.070 8.070 7.567 0.503 RESID 19 (M): N 117.400 117.400 122.319 -4.919 RESID 19 (M): HA 4.890 4.890 4.151 0.739 RESID 19 (M): C 176.000 176.000 175.081 0.919 RESID 19 (M): CA 53.700 53.700 55.898 -2.198 RESID 19 (M): CB 35.100 35.100 32.966 2.134 RESID 19 (M): H 7.820 7.820 8.149 -0.329 RESID 20 (F): N 120.100 120.100 120.235 -0.135 RESID 20 (F): HA 5.010 5.010 4.936 0.074 RESID 20 (F): C 174.200 174.200 175.405 -1.205 RESID 20 (F): CA 57.400 57.400 54.828 2.572 RESID 20 (F): CB 45.800 45.800 41.449 4.351 RESID 20 (F): H 9.370 9.370 8.530 0.840 RESID 21 (F): N 115.200 115.200 116.964 -1.764 RESID 21 (F): HA 5.630 5.630 5.364 0.266 RESID 21 (F): C 177.500 177.500 175.026 2.474 RESID 21 (F): CA 55.500 55.500 55.398 0.102 RESID 21 (F): CB 44.100 44.100 40.302 3.798 RESID 21 (F): H 9.600 9.600 8.486 1.114 RESID 22 (V): N 116.600 116.600 121.282 -4.682 RESID 22 (V): C 175.000 175.000 175.515 -0.515 RESID 22 (V): CA 62.700 62.700 61.949 0.751 RESID 22 (V): CB 32.800 32.800 32.031 0.769 RESID 22 (V): H 8.750 8.750 8.587 0.163 RESID 23 (L): N 126.500 126.500 127.240 -0.740 RESID 23 (L): HA 5.640 5.640 5.650 -0.010 RESID 23 (L): C 176.200 176.200 176.484 -0.284 RESID 23 (L): CA 51.800 51.800 53.188 -1.389 RESID 23 (L): CB 46.700 46.700 44.834 1.865 RESID 23 (L): H 9.530 9.530 8.760 0.770 RESID 24 (I): N 117.700 117.700 117.981 -0.281 RESID 24 (I): HA 5.690 5.690 5.509 0.181 RESID 24 (I): C 174.300 174.300 173.652 0.648 RESID 24 (I): CA 58.900 58.900 59.149 -0.249 RESID 24 (I): CB 43.600 43.600 42.685 0.915 RESID 24 (I): H 9.300 9.300 9.010 0.290 RESID 25 (N): N 122.500 122.500 121.118 1.382 RESID 25 (N): HA 4.700 4.700 4.948 -0.248 RESID 25 (N): C 177.700 177.700 175.459 2.241 RESID 25 (N): CA 49.700 49.700 51.480 -1.780 RESID 25 (N): CB 37.600 37.600 41.206 -3.606 RESID 25 (N): H 7.300 7.300 8.658 -1.358 RESID 26 (D): N 118.100 118.100 121.858 -3.758 RESID 26 (D): HA 4.360 4.360 4.346 0.014 RESID 26 (D): C 176.700 176.700 176.521 0.179 RESID 26 (D): CA 56.500 56.500 57.097 -0.597 RESID 26 (D): CB 39.900 39.900 40.333 -0.433 RESID 26 (D): H 8.340 8.340 8.771 -0.431 RESID 27 (E): N 117.600 117.600 117.586 0.014 RESID 27 (E): HA 4.540 4.540 4.354 0.186 RESID 27 (E): C 175.100 175.100 176.344 -1.244 RESID 27 (E): CA 55.700 55.700 54.986 0.714 RESID 27 (E): CB 29.500 29.500 28.762 0.738 RESID 27 (E): H 7.190 7.190 7.656 -0.466 RESID 28 (E): N 112.800 112.800 114.502 -1.702 RESID 28 (E): HA 3.590 3.590 3.921 -0.331 RESID 28 (E): C 175.200 175.200 175.047 0.153 RESID 28 (E): CA 57.800 57.800 57.752 0.048 RESID 28 (E): CB 26.500 26.500 27.118 -0.618 RESID 28 (E): H 8.050 8.050 8.086 -0.036 RESID 29 (Q): N 117.200 117.200 118.994 -1.794 RESID 29 (Q): HA 4.280 4.280 4.044 0.236 RESID 29 (Q): C 174.600 174.600 174.842 -0.242 RESID 29 (Q): CA 54.900 54.900 55.638 -0.738 RESID 29 (Q): CB 29.300 29.300 29.519 -0.219 RESID 29 (Q): H 7.840 7.840 7.517 0.323 RESID 30 (H): HA 6.060 6.060 5.966 0.094 RESID 30 (H): C 175.900 175.900 174.534 1.366 RESID 30 (H): CA 54.700 54.700 53.447 1.254 RESID 30 (H): CB 32.900 32.900 32.279 0.621 RESID 31 (S): N 113.100 113.100 115.792 -2.692 RESID 31 (S): HA 4.740 4.740 4.767 -0.027 RESID 31 (S): C 173.200 173.200 171.995 1.205 RESID 31 (S): CA 57.400 57.400 57.859 -0.459 RESID 31 (S): CB 66.600 66.600 63.988 2.612 RESID 31 (S): H 8.850 8.850 8.678 0.172 RESID 32 (L): HA 5.360 5.360 5.219 0.141 RESID 32 (L): C 178.200 178.200 174.667 3.533 RESID 32 (L): CA 56.000 56.000 54.449 1.551 RESID 32 (L): CB 43.700 43.700 45.272 -1.572 RESID 33 (W): N 123.400 123.400 127.695 -4.295 RESID 33 (W): HA 5.300 5.300 4.973 0.327 RESID 33 (W): CA 54.100 54.100 54.290 -0.190 RESID 33 (W): CB 35.500 35.500 34.180 1.320 RESID 33 (W): H 9.170 9.170 9.139 0.031 RESID 34 (P): HA 3.810 3.810 4.839 -1.029 RESID 34 (P): C 177.400 177.400 177.684 -0.284 RESID 34 (P): CA 61.800 61.800 62.242 -0.442 RESID 34 (P): CB 32.000 32.000 33.604 -1.604 RESID 35 (T): N 107.700 107.700 114.775 -7.075 RESID 35 (T): HA 3.730 3.730 4.397 -0.667 RESID 35 (T): C 176.100 176.100 175.376 0.724 RESID 35 (T): CA 63.600 63.600 65.175 -1.575 RESID 35 (T): CB 68.200 68.200 68.580 -0.380 RESID 35 (T): H 7.260 7.260 7.904 -0.644 RESID 36 (F): N 114.500 114.500 118.252 -3.752 RESID 36 (F): HA 4.510 4.510 4.430 0.080 RESID 36 (F): C 174.500 174.500 175.076 -0.576 RESID 36 (F): CA 56.900 56.900 58.738 -1.838 RESID 36 (F): CB 37.600 37.600 38.469 -0.869 RESID 36 (F): H 6.770 6.770 7.436 -0.666 RESID 37 (A): N 125.300 125.300 121.283 4.017 RESID 37 (A): HA 4.710 4.710 4.640 0.070 RESID 37 (A): C 177.300 177.300 175.456 1.844 RESID 37 (A): CA 50.200 50.200 50.834 -0.634 RESID 37 (A): CB 20.400 20.400 21.480 -1.080 RESID 37 (A): H 6.950 6.950 7.341 -0.391 RESID 38 (D): N 124.500 124.500 120.547 3.953 RESID 38 (D): HA 4.480 4.480 4.955 -0.475 RESID 38 (D): C 176.700 176.700 175.947 0.753 RESID 38 (D): CA 55.000 55.000 53.844 1.156 RESID 38 (D): CB 40.400 40.400 42.676 -2.276 RESID 38 (D): H 8.870 8.870 8.626 0.244 RESID 39 (V): N 126.000 126.000 122.446 3.554 RESID 39 (V): HA 3.360 3.360 3.629 -0.269 RESID 39 (V): CA 61.100 61.100 60.850 0.250 RESID 39 (V): CB 32.200 32.200 30.907 1.293 RESID 39 (V): H 8.650 8.650 8.343 0.307 RESID 40 (P): HA 4.250 4.250 4.354 -0.104 RESID 40 (P): C 175.800 175.800 176.200 -0.400 RESID 40 (P): CA 62.200 62.200 62.211 -0.011 RESID 40 (P): CB 31.700 31.700 32.008 -0.308 RESID 41 (A): N 122.700 122.700 125.646 -2.946 RESID 41 (A): HA 4.180 4.180 4.158 0.022 RESID 41 (A): C 179.000 179.000 178.378 0.622 RESID 41 (A): CA 53.300 53.300 53.993 -0.693 RESID 41 (A): CB 18.300 18.300 19.124 -0.824 RESID 41 (A): H 8.280 8.280 8.238 0.042 RESID 42 (G): N 109.800 109.800 111.023 -1.223 RESID 42 (G): C 173.800 173.800 174.126 -0.326 RESID 42 (G): CA 44.700 44.700 44.503 0.197 RESID 42 (G): H 8.770 8.770 8.354 0.416 RESID 43 (W): N 120.300 120.300 121.367 -1.067 RESID 43 (W): HA 4.950 4.950 5.107 -0.157 RESID 43 (W): C 174.900 174.900 175.443 -0.543 RESID 43 (W): CA 55.700 55.700 56.702 -1.002 RESID 43 (W): CB 32.000 32.000 31.264 0.736 RESID 43 (W): H 7.740 7.740 7.836 -0.096 RESID 44 (R): N 117.700 117.700 118.106 -0.406 RESID 44 (R): HA 4.720 4.720 4.765 -0.045 RESID 44 (R): C 174.900 174.900 174.664 0.236 RESID 44 (R): CA 53.900 53.900 54.356 -0.456 RESID 44 (R): CB 33.200 33.200 33.644 -0.444 RESID 44 (R): H 8.990 8.990 8.957 0.033 RESID 45 (V): N 122.800 122.800 123.933 -1.133 RESID 45 (V): HA 3.980 3.980 4.012 -0.032 RESID 45 (V): C 177.600 177.600 176.290 1.310 RESID 45 (V): CA 63.700 63.700 63.767 -0.067 RESID 45 (V): CB 32.100 32.100 32.377 -0.277 RESID 45 (V): H 8.720 8.720 8.619 0.101 RESID 46 (V): N 120.400 120.400 124.543 -4.143 RESID 46 (V): HA 4.680 4.680 4.384 0.296 RESID 46 (V): C 174.200 174.200 175.139 -0.939 RESID 46 (V): CA 60.500 60.500 62.876 -2.376 RESID 46 (V): CB 34.000 34.000 33.667 0.333 RESID 46 (V): H 9.060 9.060 8.947 0.113 RESID 47 (F): N 121.100 121.100 122.507 -1.407 RESID 47 (F): HA 4.450 4.450 4.677 -0.227 RESID 47 (F): CA 58.700 58.700 56.499 2.201 RESID 47 (F): CB 41.700 41.700 41.520 0.180 RESID 47 (F): H 7.680 7.680 8.211 -0.531 RESID 48 (G): N 112.600 112.600 112.731 -0.131 RESID 48 (G): C 174.700 174.700 173.815 0.885 RESID 48 (G): CA 42.000 42.000 44.523 -2.523 RESID 48 (G): H 7.380 7.380 8.318 -0.938 RESID 49 (E): N 120.600 120.600 118.740 1.860 RESID 49 (E): HA 4.230 4.230 4.305 -0.075 RESID 49 (E): C 174.900 174.900 175.402 -0.502 RESID 49 (E): CA 56.300 56.300 57.256 -0.956 RESID 49 (E): CB 31.200 31.200 27.676 3.524 RESID 49 (E): H 8.510 8.510 8.571 -0.061 RESID 50 (A): N 126.600 126.600 128.302 -1.702 RESID 50 (A): HA 4.640 4.640 4.722 -0.082 RESID 50 (A): C 175.100 175.100 175.394 -0.294 RESID 50 (A): CA 51.400 51.400 50.447 0.953 RESID 50 (A): CB 23.200 23.200 22.468 0.732 RESID 50 (A): H 9.440 9.440 8.731 0.709 RESID 51 (S): N 115.100 115.100 114.162 0.938 RESID 51 (S): HA 4.740 4.740 4.240 0.500 RESID 51 (S): C 175.000 175.000 175.693 -0.693 RESID 51 (S): CA 58.100 58.100 58.425 -0.326 RESID 51 (S): CB 64.700 64.700 63.621 1.079 RESID 51 (S): H 8.950 8.950 8.522 0.428 RESID 52 (R): N 123.500 123.500 125.275 -1.775 RESID 52 (R): HA 3.410 3.410 3.953 -0.543 RESID 52 (R): C 178.200 178.200 177.968 0.232 RESID 52 (R): CA 61.000 61.000 59.882 1.119 RESID 52 (R): CB 29.900 29.900 29.841 0.059 RESID 52 (R): H 9.540 9.540 8.745 0.795 RESID 53 (A): N 118.000 118.000 119.071 -1.071 RESID 53 (A): HA 4.030 4.030 4.067 -0.037 RESID 53 (A): C 181.000 181.000 179.638 1.362 RESID 53 (A): CA 55.300 55.300 55.160 0.140 RESID 53 (A): CB 18.100 18.100 17.724 0.376 RESID 53 (A): H 8.770 8.770 8.624 0.146 RESID 54 (S): N 115.300 115.300 114.562 0.738 RESID 54 (S): HA 4.350 4.350 4.120 0.230 RESID 54 (S): C 177.500 177.500 176.453 1.047 RESID 54 (S): CA 61.900 61.900 61.511 0.389 RESID 54 (S): CB 63.100 63.100 62.434 0.666 RESID 54 (S): H 8.140 8.140 7.958 0.182 RESID 55 (C): N 121.900 121.900 120.768 1.132 RESID 55 (C): HA 4.160 4.160 3.643 0.517 RESID 55 (C): C 176.300 176.300 176.831 -0.531 RESID 55 (C): CA 64.300 64.300 63.958 0.342 RESID 55 (C): CB 27.000 27.000 26.906 0.094 RESID 55 (C): H 8.430 8.430 7.629 0.801 RESID 56 (V): N 121.100 121.100 119.854 1.246 RESID 56 (V): HA 3.490 3.490 3.611 -0.121 RESID 56 (V): C 177.800 177.800 178.205 -0.405 RESID 56 (V): CA 67.000 67.000 66.834 0.166 RESID 56 (V): CB 31.600 31.600 30.910 0.690 RESID 56 (V): H 8.750 8.750 8.684 0.066 RESID 57 (E): N 119.200 119.200 120.946 -1.746 RESID 57 (E): HA 4.070 4.070 3.969 0.101 RESID 57 (E): C 177.900 177.900 178.649 -0.749 RESID 57 (E): CA 59.300 59.300 59.733 -0.433 RESID 57 (E): CB 29.500 29.500 29.583 -0.083 RESID 57 (E): H 7.780 7.780 8.140 -0.360 RESID 58 (Y): N 119.400 119.400 120.574 -1.174 RESID 58 (Y): HA 3.890 3.890 4.195 -0.305 RESID 58 (Y): CA 62.200 62.200 62.152 0.048 RESID 58 (Y): CB 37.200 37.200 38.638 -1.438 RESID 58 (Y): H 7.700 7.700 8.067 -0.367 RESID 59 (V): N 121.500 121.500 118.752 2.748 RESID 59 (V): HA 3.360 3.360 3.454 -0.094 RESID 59 (V): C 176.300 176.300 177.152 -0.852 RESID 59 (V): CA 67.400 67.400 66.820 0.579 RESID 59 (V): CB 31.400 31.400 31.688 -0.288 RESID 59 (V): H 8.380 8.380 7.996 0.384 RESID 60 (D): N 120.000 120.000 116.991 3.009 RESID 60 (D): HA 4.410 4.410 4.348 0.062 RESID 60 (D): C 178.300 178.300 179.616 -1.316 RESID 60 (D): CA 57.100 57.100 57.062 0.038 RESID 60 (D): CB 40.600 40.600 41.038 -0.438 RESID 60 (D): H 8.580 8.580 7.954 0.626 RESID 61 (Q): N 114.500 114.500 118.635 -4.135 RESID 61 (Q): HA 4.010 4.010 4.068 -0.058 RESID 61 (Q): C 176.700 176.700 178.202 -1.502 RESID 61 (Q): CA 56.700 56.700 58.342 -1.642 RESID 61 (Q): CB 28.800 28.800 28.903 -0.103 RESID 61 (Q): H 7.810 7.810 7.836 -0.026 RESID 62 (H): N 115.100 115.100 116.660 -1.560 RESID 62 (H): HA 4.380 4.380 4.539 -0.159 RESID 62 (H): CA 57.300 57.300 55.096 2.204 RESID 62 (H): CB 29.000 29.000 29.718 -0.718 RESID 62 (H): H 7.730 7.730 7.592 0.138 RESID 63 (W): N 121.500 121.500 122.565 -1.065 RESID 63 (W): CA 58.800 58.800 61.048 -2.248 RESID 63 (W): CB 29.700 29.700 29.686 0.014 RESID 63 (W): H 8.180 8.180 7.447 0.733 RESID 64 (T): N 114.900 114.900 113.009 1.891 RESID 64 (T): HA 4.180 4.180 4.064 0.116 RESID 64 (T): CA 62.100 62.100 62.665 -0.565 RESID 64 (T): CB 69.500 69.500 67.719 1.781 RESID 64 (T): H 7.940 7.940 8.304 -0.364 RESID 65 (D): N 122.900 122.900 125.284 -2.384 RESID 65 (D): CA 54.400 54.400 53.517 0.883 RESID 65 (D): CB 41.100 41.100 42.009 -0.909 RESID 65 (D): H 8.340 8.340 8.130 0.210 RESID 66 (I): N 122.200 122.200 120.591 1.609 RESID 66 (I): HA 4.160 4.160 3.789 0.371 RESID 66 (I): CA 61.100 61.100 60.768 0.332 RESID 66 (I): CB 38.500 38.500 36.033 2.467 RESID 66 (I): H 8.250 8.250 7.892 0.358 RESID 67 (R): N 124.000 124.000 129.513 -5.513 RESID 67 (R): CA 53.900 53.900 58.824 -4.923 RESID 67 (R): CB 30.000 30.000 29.010 0.990 RESID 67 (R): H 8.490 8.490 8.112 0.378 RESID 68 (P): HA 4.440 4.440 4.525 -0.085 RESID 68 (P): CA 63.100 63.100 62.231 0.869 RESID 68 (P): CB 32.100 32.100 30.776 1.324 RESID 69 (K): HA 4.330 4.330 4.264 0.066 RESID 69 (K): C 175.900 175.900 176.624 -0.724 RESID 69 (K): CA 56.300 56.300 56.312 -0.012 RESID 69 (K): CB 33.000 33.000 31.004 1.996 RESID 69 (K): H 8.270 8.270 8.130 0.140 RESID 70 (S): N 122.300 122.300 117.987 4.313 RESID 70 (S): HA 4.580 4.580 4.179 0.401 RESID 70 (S): CA 59.900 59.900 60.960 -1.060 RESID 70 (S): CB 65.100 65.100 63.371 1.729 RESID 70 (S): H 8.140 8.140 8.426 -0.286 RESID 75 (L): HA 4.320 4.320 4.571 -0.251 RESID 75 (L): CA 55.400 55.400 56.375 -0.975 RESID 75 (L): CB 42.100 42.100 44.591 -2.491 RESID 76 (A): N 124.000 124.000 123.989 0.011 RESID 76 (A): HA 4.330 4.330 4.299 0.031 RESID 76 (A): CA 52.700 52.700 53.355 -0.655 RESID 76 (A): CB 19.000 19.000 18.171 0.830 RESID 76 (A): H 8.200 8.200 8.316 -0.116 RESID 77 (S): N 114.100 114.100 121.471 -7.371 RESID 77 (S): HA 4.450 4.450 4.428 0.022 RESID 77 (S): CA 58.200 58.200 59.048 -0.848 RESID 77 (S): CB 63.900 63.900 63.593 0.307 RESID 77 (S): H 8.210 8.210 8.455 -0.245 RESID 78 (G): N 110.500 110.500 110.101 0.399 RESID 78 (G): CA 45.400 45.400 46.255 -0.855 RESID 78 (G): H 8.390 8.390 8.231 0.159 RESID 79 (Q): N 119.600 119.600 120.653 -1.053 RESID 79 (Q): CA 55.600 55.600 55.792 -0.192 RESID 79 (Q): CB 29.600 29.600 30.716 -1.116 RESID 79 (Q): H 8.250 8.250 8.419 -0.169 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.330 ----- ----- RESID 10 (D): -1.790 -0.041 1.322 0.335 -2.441 0.573 RESID 11 (N): -4.975 -0.075 ----- 0.273 0.237 -0.271 RESID 12 (P): ----- 0.190 1.071 -0.316 0.223 ----- RESID 13 (F): 2.180 -0.309 1.189 1.563 -1.031 0.320 RESID 14 (D): 1.083 -0.072 -0.268 0.163 0.666 -0.136 RESID 15 (D): 1.712 0.050 0.293 0.526 -1.053 -0.090 RESID 16 (E): 5.973 -0.195 -0.111 0.381 -0.354 -0.003 RESID 17 (D): -2.101 0.351 -0.593 -1.225 0.212 -0.027 RESID 18 (G): 0.077 ----- -0.372 0.659 ----- 0.503 RESID 19 (M): -4.919 0.739 0.919 -2.198 2.134 -0.329 RESID 20 (F): -0.135 0.074 -1.205 2.572 4.351 0.840 RESID 21 (F): -1.764 0.266 2.474 0.102 3.798 1.114 RESID 22 (V): -4.682 ----- -0.515 0.751 0.769 0.163 RESID 23 (L): -0.740 -0.010 -0.284 -1.389 1.865 0.770 RESID 24 (I): -0.281 0.181 0.648 -0.249 0.915 0.290 RESID 25 (N): 1.382 -0.248 2.241 -1.780 -3.606 -1.358 RESID 26 (D): -3.758 0.014 0.179 -0.597 -0.433 -0.431 RESID 27 (E): 0.014 0.186 -1.244 0.714 0.738 -0.466 RESID 28 (E): -1.702 -0.331 0.153 0.048 -0.618 -0.036 RESID 29 (Q): -1.794 0.236 -0.242 -0.738 -0.219 0.323 RESID 30 (H): ----- 0.094 1.366 1.254 0.621 ----- RESID 31 (S): -2.692 -0.027 1.205 -0.459 2.612 0.172 RESID 32 (L): ----- 0.141 3.533 1.551 -1.572 ----- RESID 33 (W): -4.295 0.327 ----- -0.190 1.320 0.031 RESID 34 (P): ----- -1.029 -0.284 -0.442 -1.604 ----- RESID 35 (T): -7.075 -0.667 0.724 -1.575 -0.380 -0.644 RESID 36 (F): -3.752 0.080 -0.576 -1.838 -0.869 -0.666 RESID 37 (A): 4.017 0.070 1.844 -0.634 -1.080 -0.391 RESID 38 (D): 3.953 -0.475 0.753 1.156 -2.276 0.244 RESID 39 (V): 3.554 -0.269 ----- 0.250 1.293 0.307 RESID 40 (P): ----- -0.104 -0.400 -0.011 -0.308 ----- RESID 41 (A): -2.946 0.022 0.622 -0.693 -0.824 0.042 RESID 42 (G): -1.223 ----- -0.326 0.197 ----- 0.416 RESID 43 (W): -1.067 -0.157 -0.543 -1.002 0.736 -0.096 RESID 44 (R): -0.406 -0.045 0.236 -0.456 -0.444 0.033 RESID 45 (V): -1.133 -0.032 1.310 -0.067 -0.277 0.101 RESID 46 (V): -4.143 0.296 -0.939 -2.376 0.333 0.113 RESID 47 (F): -1.407 -0.227 ----- 2.201 0.180 -0.531 RESID 48 (G): -0.131 ----- 0.885 -2.523 ----- -0.938 RESID 49 (E): 1.860 -0.075 -0.502 -0.956 3.524 -0.061 RESID 50 (A): -1.702 -0.082 -0.294 0.953 0.732 0.709 RESID 51 (S): 0.938 0.500 -0.693 -0.326 1.079 0.428 RESID 52 (R): -1.775 -0.543 0.232 1.119 0.059 0.795 RESID 53 (A): -1.071 -0.037 1.362 0.140 0.376 0.146 RESID 54 (S): 0.738 0.230 1.047 0.389 0.666 0.182 RESID 55 (C): 1.132 0.517 -0.531 0.342 0.094 0.801 RESID 56 (V): 1.246 -0.121 -0.405 0.166 0.690 0.066 RESID 57 (E): -1.746 0.101 -0.749 -0.433 -0.083 -0.360 RESID 58 (Y): -1.174 -0.305 ----- 0.048 -1.438 -0.367 RESID 59 (V): 2.748 -0.094 -0.852 0.579 -0.288 0.384 RESID 60 (D): 3.009 0.062 -1.316 0.038 -0.438 0.626 RESID 61 (Q): -4.135 -0.058 -1.502 -1.642 -0.103 -0.026 RESID 62 (H): -1.560 -0.159 ----- 2.204 -0.718 0.138 RESID 63 (W): -1.065 ----- ----- -2.248 0.014 0.733 RESID 64 (T): 1.891 0.116 ----- -0.565 1.781 -0.364 RESID 65 (D): -2.384 ----- ----- 0.883 -0.909 0.210 RESID 66 (I): 1.609 0.371 ----- 0.332 2.467 0.358 RESID 67 (R): -5.513 ----- ----- -4.923 0.990 0.378 RESID 68 (P): ----- -0.085 ----- 0.869 1.324 ----- RESID 69 (K): ----- 0.066 -0.724 -0.012 1.996 0.140 RESID 70 (S): 4.313 0.401 ----- -1.060 1.729 -0.286 RESID 75 (L): ----- -0.251 ----- -0.975 -2.491 ----- RESID 76 (A): 0.011 0.031 ----- -0.655 0.830 -0.116 RESID 77 (S): -7.371 0.022 ----- -0.848 0.307 -0.245 RESID 78 (G): 0.399 ----- ----- -0.855 ----- 0.159 RESID 79 (Q): -1.053 ----- ----- -0.192 -1.116 -0.169 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 58 Average Difference: 0.787 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 66 Average Difference: 0.019 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 48 Average Difference: -0.211 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 68 Average Difference: 0.186 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 63 Average Difference: -0.226 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 59 Average Difference: -0.071 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.485 -0.025 RESID 2 (P): CA 63.400 63.400 63.325 0.076 RESID 2 (P): CB 32.100 32.100 31.969 0.131 RESID 3 (G): CA 45.100 45.100 45.623 -0.524 RESID 10 (D): N 121.500 121.500 122.234 -0.734 RESID 10 (D): HA 4.600 4.600 4.556 0.043 RESID 10 (D): C 175.300 175.300 175.334 -0.034 RESID 10 (D): CA 54.500 54.500 55.035 -0.535 RESID 10 (D): CB 40.900 40.900 39.539 1.361 RESID 10 (D): H 8.420 8.420 8.509 -0.089 RESID 11 (N): N 118.400 118.400 122.360 -3.960 RESID 11 (N): HA 4.950 4.950 4.930 0.020 RESID 11 (N): CA 50.800 50.800 51.193 -0.393 RESID 11 (N): CB 39.100 39.100 40.044 -0.944 RESID 11 (N): H 8.270 8.270 7.821 0.449 RESID 12 (P): HA 4.380 4.380 4.211 0.169 RESID 12 (P): C 177.100 177.100 175.367 1.733 RESID 12 (P): CA 63.700 63.700 63.348 0.352 RESID 12 (P): CB 31.900 31.900 31.433 0.467 RESID 13 (F): N 117.500 117.500 117.017 0.483 RESID 13 (F): HA 4.500 4.500 4.664 -0.164 RESID 13 (F): C 175.700 175.700 175.621 0.079 RESID 13 (F): CA 58.300 58.300 57.101 1.199 RESID 13 (F): CB 38.700 38.700 39.446 -0.746 RESID 13 (F): H 8.120 8.120 7.617 0.503 RESID 14 (D): N 120.000 120.000 119.733 0.267 RESID 14 (D): HA 4.620 4.620 4.550 0.070 RESID 14 (D): C 175.800 175.800 176.100 -0.300 RESID 14 (D): CA 54.400 54.400 53.780 0.620 RESID 14 (D): CB 41.400 41.400 40.913 0.487 RESID 14 (D): H 8.010 8.010 7.779 0.231 RESID 15 (D): N 119.900 119.900 121.022 -1.122 RESID 15 (D): HA 4.610 4.610 4.619 -0.009 RESID 15 (D): C 176.700 176.700 176.811 -0.111 RESID 15 (D): CA 54.500 54.500 54.344 0.156 RESID 15 (D): CB 41.200 41.200 42.798 -1.598 RESID 15 (D): H 7.900 7.900 8.200 -0.300 RESID 16 (E): N 122.700 122.700 119.560 3.140 RESID 16 (E): HA 4.230 4.230 4.142 0.088 RESID 16 (E): C 176.600 176.600 177.669 -1.069 RESID 16 (E): CA 57.400 57.400 58.221 -0.821 RESID 16 (E): CB 30.100 30.100 30.134 -0.035 RESID 16 (E): H 8.610 8.610 8.653 -0.043 RESID 17 (D): N 119.500 119.500 119.763 -0.263 RESID 17 (D): HA 4.850 4.850 4.443 0.407 RESID 17 (D): C 176.300 176.300 176.438 -0.138 RESID 17 (D): CA 54.300 54.300 55.203 -0.903 RESID 17 (D): CB 41.600 41.600 41.322 0.278 RESID 17 (D): H 8.490 8.490 8.353 0.137 RESID 18 (G): N 107.700 107.700 107.226 0.474 RESID 18 (G): C 172.700 172.700 173.857 -1.157 RESID 18 (G): CA 44.900 44.900 44.701 0.199 RESID 18 (G): H 8.070 8.070 7.846 0.224 RESID 19 (M): N 117.400 117.400 123.012 -5.612 RESID 19 (M): HA 4.890 4.890 4.283 0.607 RESID 19 (M): C 176.000 176.000 174.996 1.004 RESID 19 (M): CA 53.700 53.700 53.681 0.020 RESID 19 (M): CB 35.100 35.100 31.584 3.517 RESID 19 (M): H 7.820 7.820 8.229 -0.409 RESID 20 (F): N 120.100 120.100 121.289 -1.189 RESID 20 (F): HA 5.010 5.010 4.759 0.251 RESID 20 (F): C 174.200 174.200 175.145 -0.945 RESID 20 (F): CA 57.400 57.400 54.818 2.582 RESID 20 (F): CB 45.800 45.800 41.986 3.814 RESID 20 (F): H 9.370 9.370 8.575 0.795 RESID 21 (F): N 115.200 115.200 116.820 -1.620 RESID 21 (F): HA 5.630 5.630 5.593 0.037 RESID 21 (F): C 177.500 177.500 174.513 2.987 RESID 21 (F): CA 55.500 55.500 55.679 -0.179 RESID 21 (F): CB 44.100 44.100 41.142 2.958 RESID 21 (F): H 9.600 9.600 8.609 0.991 RESID 22 (V): N 116.600 116.600 120.766 -4.166 RESID 22 (V): C 175.000 175.000 175.649 -0.649 RESID 22 (V): CA 62.700 62.700 61.385 1.315 RESID 22 (V): CB 32.800 32.800 33.007 -0.207 RESID 22 (V): H 8.750 8.750 8.718 0.032 RESID 23 (L): N 126.500 126.500 126.963 -0.463 RESID 23 (L): HA 5.640 5.640 5.689 -0.049 RESID 23 (L): C 176.200 176.200 176.046 0.154 RESID 23 (L): CA 51.800 51.800 52.887 -1.087 RESID 23 (L): CB 46.700 46.700 45.363 1.337 RESID 23 (L): H 9.530 9.530 9.053 0.477 RESID 24 (I): N 117.700 117.700 117.896 -0.196 RESID 24 (I): HA 5.690 5.690 5.249 0.441 RESID 24 (I): C 174.300 174.300 173.317 0.983 RESID 24 (I): CA 58.900 58.900 58.818 0.082 RESID 24 (I): CB 43.600 43.600 42.502 1.098 RESID 24 (I): H 9.300 9.300 8.767 0.533 RESID 25 (N): N 122.500 122.500 123.146 -0.646 RESID 25 (N): HA 4.700 4.700 4.824 -0.124 RESID 25 (N): C 177.700 177.700 175.820 1.880 RESID 25 (N): CA 49.700 49.700 50.398 -0.698 RESID 25 (N): CB 37.600 37.600 40.288 -2.688 RESID 25 (N): H 7.300 7.300 8.277 -0.977 RESID 26 (D): N 118.100 118.100 121.760 -3.660 RESID 26 (D): HA 4.360 4.360 4.231 0.129 RESID 26 (D): C 176.700 176.700 177.204 -0.504 RESID 26 (D): CA 56.500 56.500 57.787 -1.287 RESID 26 (D): CB 39.900 39.900 40.658 -0.758 RESID 26 (D): H 8.340 8.340 8.742 -0.402 RESID 27 (E): N 117.600 117.600 118.686 -1.086 RESID 27 (E): HA 4.540 4.540 4.233 0.307 RESID 27 (E): C 175.100 175.100 175.539 -0.439 RESID 27 (E): CA 55.700 55.700 56.039 -0.339 RESID 27 (E): CB 29.500 29.500 28.018 1.482 RESID 27 (E): H 7.190 7.190 8.324 -1.134 RESID 28 (E): N 112.800 112.800 114.740 -1.940 RESID 28 (E): HA 3.590 3.590 3.789 -0.199 RESID 28 (E): C 175.200 175.200 175.596 -0.396 RESID 28 (E): CA 57.800 57.800 57.700 0.100 RESID 28 (E): CB 26.500 26.500 27.131 -0.631 RESID 28 (E): H 8.050 8.050 8.081 -0.031 RESID 29 (Q): N 117.200 117.200 117.846 -0.646 RESID 29 (Q): HA 4.280 4.280 4.345 -0.065 RESID 29 (Q): C 174.600 174.600 175.241 -0.641 RESID 29 (Q): CA 54.900 54.900 55.978 -1.078 RESID 29 (Q): CB 29.300 29.300 29.331 -0.031 RESID 29 (Q): H 7.840 7.840 7.605 0.235 RESID 30 (H): HA 6.060 6.060 5.825 0.235 RESID 30 (H): C 175.900 175.900 174.922 0.978 RESID 30 (H): CA 54.700 54.700 55.621 -0.921 RESID 30 (H): CB 32.900 32.900 32.693 0.207 RESID 31 (S): N 113.100 113.100 116.727 -3.627 RESID 31 (S): HA 4.740 4.740 4.730 0.010 RESID 31 (S): C 173.200 173.200 172.116 1.084 RESID 31 (S): CA 57.400 57.400 57.634 -0.234 RESID 31 (S): CB 66.600 66.600 64.213 2.387 RESID 31 (S): H 8.850 8.850 8.746 0.104 RESID 32 (L): HA 5.360 5.360 5.125 0.235 RESID 32 (L): C 178.200 178.200 174.774 3.426 RESID 32 (L): CA 56.000 56.000 54.422 1.578 RESID 32 (L): CB 43.700 43.700 44.664 -0.964 RESID 33 (W): N 123.400 123.400 128.740 -5.340 RESID 33 (W): HA 5.300 5.300 4.963 0.337 RESID 33 (W): CA 54.100 54.100 54.315 -0.215 RESID 33 (W): CB 35.500 35.500 34.193 1.307 RESID 33 (W): H 9.170 9.170 9.315 -0.145 RESID 34 (P): HA 3.810 3.810 4.650 -0.840 RESID 34 (P): C 177.400 177.400 177.175 0.225 RESID 34 (P): CA 61.800 61.800 62.268 -0.468 RESID 34 (P): CB 32.000 32.000 33.199 -1.199 RESID 35 (T): N 107.700 107.700 114.861 -7.161 RESID 35 (T): HA 3.730 3.730 4.389 -0.659 RESID 35 (T): C 176.100 176.100 175.153 0.947 RESID 35 (T): CA 63.600 63.600 64.394 -0.794 RESID 35 (T): CB 68.200 68.200 68.486 -0.286 RESID 35 (T): H 7.260 7.260 7.913 -0.653 RESID 36 (F): N 114.500 114.500 118.550 -4.050 RESID 36 (F): HA 4.510 4.510 4.586 -0.076 RESID 36 (F): C 174.500 174.500 175.107 -0.607 RESID 36 (F): CA 56.900 56.900 57.978 -1.078 RESID 36 (F): CB 37.600 37.600 38.645 -1.045 RESID 36 (F): H 6.770 6.770 7.277 -0.507 RESID 37 (A): N 125.300 125.300 121.823 3.477 RESID 37 (A): HA 4.710 4.710 4.562 0.148 RESID 37 (A): C 177.300 177.300 175.948 1.352 RESID 37 (A): CA 50.200 50.200 51.041 -0.841 RESID 37 (A): CB 20.400 20.400 21.228 -0.828 RESID 37 (A): H 6.950 6.950 7.390 -0.440 RESID 38 (D): N 124.500 124.500 121.078 3.422 RESID 38 (D): HA 4.480 4.480 4.743 -0.263 RESID 38 (D): C 176.700 176.700 176.332 0.368 RESID 38 (D): CA 55.000 55.000 54.457 0.543 RESID 38 (D): CB 40.400 40.400 42.023 -1.623 RESID 38 (D): H 8.870 8.870 8.587 0.283 RESID 39 (V): N 126.000 126.000 123.297 2.703 RESID 39 (V): HA 3.360 3.360 3.621 -0.261 RESID 39 (V): CA 61.100 61.100 60.615 0.485 RESID 39 (V): CB 32.200 32.200 31.881 0.319 RESID 39 (V): H 8.650 8.650 8.349 0.301 RESID 40 (P): HA 4.250 4.250 4.295 -0.045 RESID 40 (P): C 175.800 175.800 176.272 -0.472 RESID 40 (P): CA 62.200 62.200 62.742 -0.542 RESID 40 (P): CB 31.700 31.700 31.431 0.269 RESID 41 (A): N 122.700 122.700 126.269 -3.569 RESID 41 (A): HA 4.180 4.180 4.055 0.125 RESID 41 (A): C 179.000 179.000 178.717 0.283 RESID 41 (A): CA 53.300 53.300 53.508 -0.208 RESID 41 (A): CB 18.300 18.300 19.021 -0.721 RESID 41 (A): H 8.280 8.280 8.431 -0.151 RESID 42 (G): N 109.800 109.800 111.664 -1.864 RESID 42 (G): C 173.800 173.800 173.890 -0.090 RESID 42 (G): CA 44.700 44.700 44.862 -0.162 RESID 42 (G): H 8.770 8.770 8.291 0.479 RESID 43 (W): N 120.300 120.300 123.042 -2.742 RESID 43 (W): HA 4.950 4.950 5.254 -0.304 RESID 43 (W): C 174.900 174.900 176.266 -1.366 RESID 43 (W): CA 55.700 55.700 56.400 -0.700 RESID 43 (W): CB 32.000 32.000 29.704 2.296 RESID 43 (W): H 7.740 7.740 7.949 -0.209 RESID 44 (R): N 117.700 117.700 123.515 -5.815 RESID 44 (R): HA 4.720 4.720 4.647 0.073 RESID 44 (R): C 174.900 174.900 175.335 -0.435 RESID 44 (R): CA 53.900 53.900 54.911 -1.011 RESID 44 (R): CB 33.200 33.200 31.840 1.360 RESID 44 (R): H 8.990 8.990 8.744 0.246 RESID 45 (V): N 122.800 122.800 124.202 -1.402 RESID 45 (V): HA 3.980 3.980 4.144 -0.164 RESID 45 (V): C 177.600 177.600 176.768 0.832 RESID 45 (V): CA 63.700 63.700 63.543 0.157 RESID 45 (V): CB 32.100 32.100 31.409 0.691 RESID 45 (V): H 8.720 8.720 8.522 0.198 RESID 46 (V): N 120.400 120.400 124.155 -3.755 RESID 46 (V): HA 4.680 4.680 4.277 0.403 RESID 46 (V): C 174.200 174.200 175.566 -1.366 RESID 46 (V): CA 60.500 60.500 63.398 -2.898 RESID 46 (V): CB 34.000 34.000 32.919 1.081 RESID 46 (V): H 9.060 9.060 8.764 0.296 RESID 47 (F): N 121.100 121.100 122.511 -1.411 RESID 47 (F): HA 4.450 4.450 4.703 -0.253 RESID 47 (F): CA 58.700 58.700 56.559 2.141 RESID 47 (F): CB 41.700 41.700 40.928 0.772 RESID 47 (F): H 7.680 7.680 8.323 -0.643 RESID 48 (G): N 112.600 112.600 112.946 -0.346 RESID 48 (G): C 174.700 174.700 173.858 0.842 RESID 48 (G): CA 42.000 42.000 44.601 -2.601 RESID 48 (G): H 7.380 7.380 8.360 -0.980 RESID 49 (E): N 120.600 120.600 118.646 1.954 RESID 49 (E): HA 4.230 4.230 4.334 -0.104 RESID 49 (E): C 174.900 174.900 175.889 -0.989 RESID 49 (E): CA 56.300 56.300 57.463 -1.163 RESID 49 (E): CB 31.200 31.200 28.606 2.594 RESID 49 (E): H 8.510 8.510 8.474 0.036 RESID 50 (A): N 126.600 126.600 127.526 -0.926 RESID 50 (A): HA 4.640 4.640 4.748 -0.108 RESID 50 (A): C 175.100 175.100 176.007 -0.907 RESID 50 (A): CA 51.400 51.400 50.943 0.457 RESID 50 (A): CB 23.200 23.200 22.826 0.374 RESID 50 (A): H 9.440 9.440 8.780 0.660 RESID 51 (S): N 115.100 115.100 115.587 -0.487 RESID 51 (S): HA 4.740 4.740 4.223 0.517 RESID 51 (S): C 175.000 175.000 175.974 -0.974 RESID 51 (S): CA 58.100 58.100 58.987 -0.887 RESID 51 (S): CB 64.700 64.700 63.728 0.972 RESID 51 (S): H 8.950 8.950 8.747 0.203 RESID 52 (R): N 123.500 123.500 126.234 -2.734 RESID 52 (R): HA 3.410 3.410 3.833 -0.423 RESID 52 (R): C 178.200 178.200 177.742 0.458 RESID 52 (R): CA 61.000 61.000 59.690 1.310 RESID 52 (R): CB 29.900 29.900 29.729 0.171 RESID 52 (R): H 9.540 9.540 8.816 0.724 RESID 53 (A): N 118.000 118.000 119.706 -1.706 RESID 53 (A): HA 4.030 4.030 4.107 -0.077 RESID 53 (A): C 181.000 181.000 180.071 0.929 RESID 53 (A): CA 55.300 55.300 55.031 0.269 RESID 53 (A): CB 18.100 18.100 17.660 0.440 RESID 53 (A): H 8.770 8.770 8.594 0.176 RESID 54 (S): N 115.300 115.300 115.232 0.068 RESID 54 (S): HA 4.350 4.350 4.148 0.202 RESID 54 (S): C 177.500 177.500 176.614 0.886 RESID 54 (S): CA 61.900 61.900 62.083 -0.183 RESID 54 (S): CB 63.100 63.100 62.867 0.233 RESID 54 (S): H 8.140 8.140 7.651 0.489 RESID 55 (C): N 121.900 121.900 120.428 1.472 RESID 55 (C): HA 4.160 4.160 3.622 0.538 RESID 55 (C): C 176.300 176.300 176.887 -0.587 RESID 55 (C): CA 64.300 64.300 64.177 0.123 RESID 55 (C): CB 27.000 27.000 26.764 0.236 RESID 55 (C): H 8.430 8.430 7.833 0.597 RESID 56 (V): N 121.100 121.100 120.461 0.639 RESID 56 (V): HA 3.490 3.490 3.538 -0.048 RESID 56 (V): C 177.800 177.800 177.834 -0.034 RESID 56 (V): CA 67.000 67.000 67.152 -0.152 RESID 56 (V): CB 31.600 31.600 31.529 0.071 RESID 56 (V): H 8.750 8.750 8.718 0.032 RESID 57 (E): N 119.200 119.200 120.492 -1.292 RESID 57 (E): HA 4.070 4.070 3.977 0.093 RESID 57 (E): C 177.900 177.900 178.936 -1.036 RESID 57 (E): CA 59.300 59.300 59.656 -0.356 RESID 57 (E): CB 29.500 29.500 29.642 -0.142 RESID 57 (E): H 7.780 7.780 8.019 -0.239 RESID 58 (Y): N 119.400 119.400 120.066 -0.666 RESID 58 (Y): HA 3.890 3.890 4.258 -0.368 RESID 58 (Y): CA 62.200 62.200 61.512 0.688 RESID 58 (Y): CB 37.200 37.200 38.900 -1.700 RESID 58 (Y): H 7.700 7.700 8.062 -0.362 RESID 59 (V): N 121.500 121.500 119.861 1.639 RESID 59 (V): HA 3.360 3.360 3.624 -0.264 RESID 59 (V): C 176.300 176.300 177.951 -1.651 RESID 59 (V): CA 67.400 67.400 66.448 0.952 RESID 59 (V): CB 31.400 31.400 30.750 0.650 RESID 59 (V): H 8.380 8.380 8.543 -0.163 RESID 60 (D): N 120.000 120.000 119.856 0.144 RESID 60 (D): HA 4.410 4.410 4.461 -0.051 RESID 60 (D): C 178.300 178.300 178.305 -0.005 RESID 60 (D): CA 57.100 57.100 57.382 -0.282 RESID 60 (D): CB 40.600 40.600 40.800 -0.200 RESID 60 (D): H 8.580 8.580 8.470 0.110 RESID 61 (Q): N 114.500 114.500 117.661 -3.161 RESID 61 (Q): HA 4.010 4.010 4.028 -0.018 RESID 61 (Q): C 176.700 176.700 177.543 -0.843 RESID 61 (Q): CA 56.700 56.700 57.266 -0.566 RESID 61 (Q): CB 28.800 28.800 28.062 0.738 RESID 61 (Q): H 7.810 7.810 7.624 0.186 RESID 62 (H): N 115.100 115.100 116.694 -1.594 RESID 62 (H): HA 4.380 4.380 4.289 0.091 RESID 62 (H): CA 57.300 57.300 57.144 0.156 RESID 62 (H): CB 29.000 29.000 28.773 0.227 RESID 62 (H): H 7.730 7.730 8.051 -0.321 RESID 63 (W): N 121.500 121.500 122.191 -0.691 RESID 63 (W): CA 58.800 58.800 56.920 1.880 RESID 63 (W): CB 29.700 29.700 29.282 0.419 RESID 63 (W): H 8.180 8.180 7.270 0.910 RESID 64 (T): N 114.900 114.900 112.757 2.143 RESID 64 (T): HA 4.180 4.180 4.174 0.006 RESID 64 (T): CA 62.100 62.100 61.069 1.030 RESID 64 (T): CB 69.500 69.500 69.604 -0.104 RESID 64 (T): H 7.940 7.940 7.374 0.566 RESID 65 (D): N 122.900 122.900 121.156 1.744 RESID 65 (D): CA 54.400 54.400 55.011 -0.611 RESID 65 (D): CB 41.100 41.100 39.818 1.282 RESID 65 (D): H 8.340 8.340 8.428 -0.088 RESID 66 (I): N 122.200 122.200 124.755 -2.555 RESID 66 (I): HA 4.160 4.160 3.929 0.231 RESID 66 (I): CA 61.100 61.100 61.880 -0.780 RESID 66 (I): CB 38.500 38.500 37.380 1.120 RESID 66 (I): H 8.250 8.250 8.012 0.238 RESID 67 (R): N 124.000 124.000 127.237 -3.237 RESID 67 (R): CA 53.900 53.900 59.041 -5.141 RESID 67 (R): CB 30.000 30.000 28.273 1.727 RESID 67 (R): H 8.490 8.490 8.784 -0.294 RESID 68 (P): HA 4.440 4.440 4.363 0.077 RESID 68 (P): CA 63.100 63.100 63.637 -0.537 RESID 68 (P): CB 32.100 32.100 31.951 0.149 RESID 69 (K): HA 4.330 4.330 4.597 -0.267 RESID 69 (K): C 175.900 175.900 175.751 0.149 RESID 69 (K): CA 56.300 56.300 55.020 1.280 RESID 69 (K): CB 33.000 33.000 33.645 -0.645 RESID 69 (K): H 8.270 8.270 8.239 0.031 RESID 70 (S): N 122.300 122.300 117.579 4.721 RESID 70 (S): HA 4.580 4.580 4.438 0.142 RESID 70 (S): CA 59.900 59.900 58.194 1.706 RESID 70 (S): CB 65.100 65.100 63.943 1.157 RESID 70 (S): H 8.140 8.140 8.592 -0.452 RESID 75 (L): HA 4.320 4.320 4.410 -0.090 RESID 75 (L): CA 55.400 55.400 55.517 -0.117 RESID 75 (L): CB 42.100 42.100 42.610 -0.510 RESID 76 (A): N 124.000 124.000 128.415 -4.415 RESID 76 (A): HA 4.330 4.330 4.428 -0.098 RESID 76 (A): CA 52.700 52.700 52.310 0.390 RESID 76 (A): CB 19.000 19.000 19.711 -0.711 RESID 76 (A): H 8.200 8.200 8.761 -0.561 RESID 77 (S): N 114.100 114.100 116.701 -2.601 RESID 77 (S): HA 4.450 4.450 4.682 -0.232 RESID 77 (S): CA 58.200 58.200 58.024 0.176 RESID 77 (S): CB 63.900 63.900 63.212 0.688 RESID 77 (S): H 8.210 8.210 8.357 -0.147 RESID 78 (G): N 110.500 110.500 111.885 -1.385 RESID 78 (G): CA 45.400 45.400 44.881 0.519 RESID 78 (G): H 8.390 8.390 8.508 -0.118 RESID 79 (Q): N 119.600 119.600 122.512 -2.912 RESID 79 (Q): CA 55.600 55.600 55.583 0.017 RESID 79 (Q): CB 29.600 29.600 26.644 2.956 RESID 79 (Q): H 8.250 8.250 8.231 0.019 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.524 ----- ----- RESID 10 (D): -0.734 0.043 -0.034 -0.535 1.361 -0.089 RESID 11 (N): -3.960 0.020 ----- -0.393 -0.944 0.449 RESID 12 (P): ----- 0.169 1.733 0.352 0.467 ----- RESID 13 (F): 0.483 -0.164 0.079 1.199 -0.746 0.503 RESID 14 (D): 0.267 0.070 -0.300 0.620 0.487 0.231 RESID 15 (D): -1.122 -0.009 -0.111 0.156 -1.598 -0.300 RESID 16 (E): 3.140 0.088 -1.069 -0.821 -0.035 -0.043 RESID 17 (D): -0.263 0.407 -0.138 -0.903 0.278 0.137 RESID 18 (G): 0.474 ----- -1.157 0.199 ----- 0.224 RESID 19 (M): -5.612 0.607 1.004 0.020 3.517 -0.409 RESID 20 (F): -1.189 0.251 -0.945 2.582 3.814 0.795 RESID 21 (F): -1.620 0.037 2.987 -0.179 2.958 0.991 RESID 22 (V): -4.166 ----- -0.649 1.315 -0.207 0.032 RESID 23 (L): -0.463 -0.049 0.154 -1.087 1.337 0.477 RESID 24 (I): -0.196 0.441 0.983 0.082 1.098 0.533 RESID 25 (N): -0.646 -0.124 1.880 -0.698 -2.688 -0.977 RESID 26 (D): -3.660 0.129 -0.504 -1.287 -0.758 -0.402 RESID 27 (E): -1.086 0.307 -0.439 -0.339 1.482 -1.134 RESID 28 (E): -1.940 -0.199 -0.396 0.100 -0.631 -0.031 RESID 29 (Q): -0.646 -0.065 -0.641 -1.078 -0.031 0.235 RESID 30 (H): ----- 0.235 0.978 -0.921 0.207 ----- RESID 31 (S): -3.627 0.010 1.084 -0.234 2.387 0.104 RESID 32 (L): ----- 0.235 3.426 1.578 -0.964 ----- RESID 33 (W): -5.340 0.337 ----- -0.215 1.307 -0.145 RESID 34 (P): ----- -0.840 0.225 -0.468 -1.199 ----- RESID 35 (T): -7.161 -0.659 0.947 -0.794 -0.286 -0.653 RESID 36 (F): -4.050 -0.076 -0.607 -1.078 -1.045 -0.507 RESID 37 (A): 3.477 0.148 1.352 -0.841 -0.828 -0.440 RESID 38 (D): 3.422 -0.263 0.368 0.543 -1.623 0.283 RESID 39 (V): 2.703 -0.261 ----- 0.485 0.319 0.301 RESID 40 (P): ----- -0.045 -0.472 -0.542 0.269 ----- RESID 41 (A): -3.569 0.125 0.283 -0.208 -0.721 -0.151 RESID 42 (G): -1.864 ----- -0.090 -0.162 ----- 0.479 RESID 43 (W): -2.742 -0.304 -1.366 -0.700 2.296 -0.209 RESID 44 (R): -5.815 0.073 -0.435 -1.011 1.360 0.246 RESID 45 (V): -1.402 -0.164 0.832 0.157 0.691 0.198 RESID 46 (V): -3.755 0.403 -1.366 -2.898 1.081 0.296 RESID 47 (F): -1.411 -0.253 ----- 2.141 0.772 -0.643 RESID 48 (G): -0.346 ----- 0.842 -2.601 ----- -0.980 RESID 49 (E): 1.954 -0.104 -0.989 -1.163 2.594 0.036 RESID 50 (A): -0.926 -0.108 -0.907 0.457 0.374 0.660 RESID 51 (S): -0.487 0.517 -0.974 -0.887 0.972 0.203 RESID 52 (R): -2.734 -0.423 0.458 1.310 0.171 0.724 RESID 53 (A): -1.706 -0.077 0.929 0.269 0.440 0.176 RESID 54 (S): 0.068 0.202 0.886 -0.183 0.233 0.489 RESID 55 (C): 1.472 0.538 -0.587 0.123 0.236 0.597 RESID 56 (V): 0.639 -0.048 -0.034 -0.152 0.071 0.032 RESID 57 (E): -1.292 0.093 -1.036 -0.356 -0.142 -0.239 RESID 58 (Y): -0.666 -0.368 ----- 0.688 -1.700 -0.362 RESID 59 (V): 1.639 -0.264 -1.651 0.952 0.650 -0.163 RESID 60 (D): 0.144 -0.051 -0.005 -0.282 -0.200 0.110 RESID 61 (Q): -3.161 -0.018 -0.843 -0.566 0.738 0.186 RESID 62 (H): -1.594 0.091 ----- 0.156 0.227 -0.321 RESID 63 (W): -0.691 ----- ----- 1.880 0.419 0.910 RESID 64 (T): 2.143 0.006 ----- 1.030 -0.104 0.566 RESID 65 (D): 1.744 ----- ----- -0.611 1.282 -0.088 RESID 66 (I): -2.555 0.231 ----- -0.780 1.120 0.238 RESID 67 (R): -3.237 ----- ----- -5.141 1.727 -0.294 RESID 68 (P): ----- 0.077 ----- -0.537 0.149 ----- RESID 69 (K): ----- -0.267 0.149 1.280 -0.645 0.031 RESID 70 (S): 4.721 0.142 ----- 1.706 1.157 -0.452 RESID 75 (L): ----- -0.090 ----- -0.117 -0.510 ----- RESID 76 (A): -4.415 -0.098 ----- 0.390 -0.711 -0.561 RESID 77 (S): -2.601 -0.232 ----- 0.176 0.688 -0.147 RESID 78 (G): -1.385 ----- ----- 0.519 ----- -0.118 RESID 79 (Q): -2.912 ----- ----- 0.017 2.956 0.019 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 58 Average Difference: 1.211 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 66 Average Difference: 0.018 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 48 Average Difference: -0.080 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 68 Average Difference: 0.128 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 63 Average Difference: -0.405 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 59 Average Difference: -0.028 +/- 0.458 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.611 -0.151 RESID 2 (P): CA 63.400 63.400 62.757 0.643 RESID 2 (P): CB 32.100 32.100 32.928 -0.828 RESID 3 (G): CA 45.100 45.100 45.613 -0.513 RESID 10 (D): N 121.500 121.500 120.930 0.570 RESID 10 (D): HA 4.600 4.600 4.727 -0.127 RESID 10 (D): C 175.300 175.300 174.603 0.697 RESID 10 (D): CA 54.500 54.500 53.788 0.712 RESID 10 (D): CB 40.900 40.900 41.124 -0.224 RESID 10 (D): H 8.420 8.420 8.253 0.167 RESID 11 (N): N 118.400 118.400 121.025 -2.625 RESID 11 (N): HA 4.950 4.950 5.034 -0.084 RESID 11 (N): CA 50.800 50.800 49.865 0.935 RESID 11 (N): CB 39.100 39.100 40.221 -1.121 RESID 11 (N): H 8.270 8.270 7.710 0.560 RESID 12 (P): HA 4.380 4.380 4.462 -0.082 RESID 12 (P): C 177.100 177.100 175.713 1.387 RESID 12 (P): CA 63.700 63.700 64.248 -0.548 RESID 12 (P): CB 31.900 31.900 31.796 0.104 RESID 13 (F): N 117.500 117.500 112.217 5.283 RESID 13 (F): HA 4.500 4.500 5.022 -0.522 RESID 13 (F): C 175.700 175.700 174.328 1.372 RESID 13 (F): CA 58.300 58.300 56.309 1.992 RESID 13 (F): CB 38.700 38.700 38.913 -0.213 RESID 13 (F): H 8.120 8.120 7.046 1.074 RESID 14 (D): N 120.000 120.000 120.198 -0.198 RESID 14 (D): HA 4.620 4.620 4.532 0.088 RESID 14 (D): C 175.800 175.800 176.003 -0.203 RESID 14 (D): CA 54.400 54.400 54.564 -0.164 RESID 14 (D): CB 41.400 41.400 41.389 0.011 RESID 14 (D): H 8.010 8.010 7.924 0.086 RESID 15 (D): N 119.900 119.900 119.993 -0.093 RESID 15 (D): HA 4.610 4.610 4.693 -0.083 RESID 15 (D): C 176.700 176.700 177.645 -0.945 RESID 15 (D): CA 54.500 54.500 54.666 -0.166 RESID 15 (D): CB 41.200 41.200 42.231 -1.031 RESID 15 (D): H 7.900 7.900 8.293 -0.393 RESID 16 (E): N 122.700 122.700 123.537 -0.837 RESID 16 (E): HA 4.230 4.230 4.066 0.164 RESID 16 (E): C 176.600 176.600 177.164 -0.564 RESID 16 (E): CA 57.400 57.400 59.348 -1.948 RESID 16 (E): CB 30.100 30.100 29.252 0.848 RESID 16 (E): H 8.610 8.610 8.911 -0.301 RESID 17 (D): N 119.500 119.500 118.558 0.942 RESID 17 (D): HA 4.850 4.850 4.487 0.363 RESID 17 (D): C 176.300 176.300 177.093 -0.793 RESID 17 (D): CA 54.300 54.300 55.539 -1.239 RESID 17 (D): CB 41.600 41.600 40.627 0.973 RESID 17 (D): H 8.490 8.490 8.305 0.185 RESID 18 (G): N 107.700 107.700 107.997 -0.297 RESID 18 (G): C 172.700 172.700 172.584 0.116 RESID 18 (G): CA 44.900 44.900 44.401 0.499 RESID 18 (G): H 8.070 8.070 7.790 0.280 RESID 19 (M): N 117.400 117.400 122.182 -4.782 RESID 19 (M): HA 4.890 4.890 4.360 0.530 RESID 19 (M): C 176.000 176.000 174.697 1.303 RESID 19 (M): CA 53.700 53.700 55.056 -1.356 RESID 19 (M): CB 35.100 35.100 33.562 1.538 RESID 19 (M): H 7.820 7.820 8.151 -0.331 RESID 20 (F): N 120.100 120.100 119.392 0.708 RESID 20 (F): HA 5.010 5.010 4.733 0.277 RESID 20 (F): C 174.200 174.200 174.713 -0.513 RESID 20 (F): CA 57.400 57.400 55.171 2.229 RESID 20 (F): CB 45.800 45.800 41.855 3.945 RESID 20 (F): H 9.370 9.370 8.563 0.807 RESID 21 (F): N 115.200 115.200 116.539 -1.339 RESID 21 (F): HA 5.630 5.630 5.086 0.544 RESID 21 (F): C 177.500 177.500 174.918 2.582 RESID 21 (F): CA 55.500 55.500 55.236 0.264 RESID 21 (F): CB 44.100 44.100 39.845 4.255 RESID 21 (F): H 9.600 9.600 8.331 1.269 RESID 22 (V): N 116.600 116.600 121.742 -5.142 RESID 22 (V): C 175.000 175.000 175.503 -0.503 RESID 22 (V): CA 62.700 62.700 62.222 0.478 RESID 22 (V): CB 32.800 32.800 32.234 0.565 RESID 22 (V): H 8.750 8.750 8.483 0.267 RESID 23 (L): N 126.500 126.500 127.078 -0.578 RESID 23 (L): HA 5.640 5.640 5.687 -0.047 RESID 23 (L): C 176.200 176.200 175.917 0.283 RESID 23 (L): CA 51.800 51.800 52.884 -1.084 RESID 23 (L): CB 46.700 46.700 45.768 0.932 RESID 23 (L): H 9.530 9.530 8.811 0.719 RESID 24 (I): N 117.700 117.700 118.337 -0.637 RESID 24 (I): HA 5.690 5.690 5.530 0.160 RESID 24 (I): C 174.300 174.300 173.584 0.716 RESID 24 (I): CA 58.900 58.900 59.284 -0.384 RESID 24 (I): CB 43.600 43.600 42.968 0.632 RESID 24 (I): H 9.300 9.300 8.957 0.343 RESID 25 (N): N 122.500 122.500 123.636 -1.136 RESID 25 (N): HA 4.700 4.700 4.914 -0.214 RESID 25 (N): C 177.700 177.700 175.845 1.855 RESID 25 (N): CA 49.700 49.700 50.812 -1.113 RESID 25 (N): CB 37.600 37.600 40.335 -2.735 RESID 25 (N): H 7.300 7.300 8.470 -1.170 RESID 26 (D): N 118.100 118.100 121.836 -3.736 RESID 26 (D): HA 4.360 4.360 4.389 -0.029 RESID 26 (D): C 176.700 176.700 175.904 0.796 RESID 26 (D): CA 56.500 56.500 56.887 -0.387 RESID 26 (D): CB 39.900 39.900 40.598 -0.698 RESID 26 (D): H 8.340 8.340 8.718 -0.378 RESID 27 (E): N 117.600 117.600 118.032 -0.432 RESID 27 (E): HA 4.540 4.540 4.277 0.263 RESID 27 (E): C 175.100 175.100 175.325 -0.225 RESID 27 (E): CA 55.700 55.700 56.054 -0.354 RESID 27 (E): CB 29.500 29.500 28.443 1.057 RESID 27 (E): H 7.190 7.190 7.918 -0.728 RESID 28 (E): N 112.800 112.800 113.671 -0.871 RESID 28 (E): HA 3.590 3.590 3.858 -0.268 RESID 28 (E): C 175.200 175.200 175.717 -0.517 RESID 28 (E): CA 57.800 57.800 57.659 0.141 RESID 28 (E): CB 26.500 26.500 26.719 -0.219 RESID 28 (E): H 8.050 8.050 7.783 0.267 RESID 29 (Q): N 117.200 117.200 117.768 -0.568 RESID 29 (Q): HA 4.280 4.280 4.225 0.055 RESID 29 (Q): C 174.600 174.600 175.700 -1.100 RESID 29 (Q): CA 54.900 54.900 55.615 -0.715 RESID 29 (Q): CB 29.300 29.300 29.150 0.150 RESID 29 (Q): H 7.840 7.840 7.642 0.198 RESID 30 (H): HA 6.060 6.060 5.151 0.909 RESID 30 (H): C 175.900 175.900 174.730 1.170 RESID 30 (H): CA 54.700 54.700 54.384 0.316 RESID 30 (H): CB 32.900 32.900 30.828 2.072 RESID 31 (S): N 113.100 113.100 117.997 -4.897 RESID 31 (S): HA 4.740 4.740 4.663 0.077 RESID 31 (S): C 173.200 173.200 172.247 0.953 RESID 31 (S): CA 57.400 57.400 57.330 0.070 RESID 31 (S): CB 66.600 66.600 64.266 2.334 RESID 31 (S): H 8.850 8.850 8.759 0.091 RESID 32 (L): HA 5.360 5.360 4.865 0.495 RESID 32 (L): C 178.200 178.200 175.150 3.050 RESID 32 (L): CA 56.000 56.000 54.297 1.703 RESID 32 (L): CB 43.700 43.700 44.614 -0.914 RESID 33 (W): N 123.400 123.400 128.638 -5.238 RESID 33 (W): HA 5.300 5.300 4.884 0.416 RESID 33 (W): CA 54.100 54.100 54.104 -0.004 RESID 33 (W): CB 35.500 35.500 33.306 2.194 RESID 33 (W): H 9.170 9.170 9.107 0.063 RESID 34 (P): HA 3.810 3.810 4.544 -0.734 RESID 34 (P): C 177.400 177.400 177.483 -0.083 RESID 34 (P): CA 61.800 61.800 62.263 -0.463 RESID 34 (P): CB 32.000 32.000 33.315 -1.315 RESID 35 (T): N 107.700 107.700 113.271 -5.571 RESID 35 (T): HA 3.730 3.730 4.378 -0.648 RESID 35 (T): C 176.100 176.100 175.310 0.790 RESID 35 (T): CA 63.600 63.600 64.932 -1.332 RESID 35 (T): CB 68.200 68.200 68.064 0.136 RESID 35 (T): H 7.260 7.260 7.904 -0.644 RESID 36 (F): N 114.500 114.500 118.467 -3.967 RESID 36 (F): HA 4.510 4.510 4.641 -0.131 RESID 36 (F): C 174.500 174.500 175.096 -0.596 RESID 36 (F): CA 56.900 56.900 57.196 -0.296 RESID 36 (F): CB 37.600 37.600 38.251 -0.651 RESID 36 (F): H 6.770 6.770 7.289 -0.519 RESID 37 (A): N 125.300 125.300 121.459 3.841 RESID 37 (A): HA 4.710 4.710 4.623 0.087 RESID 37 (A): C 177.300 177.300 175.078 2.222 RESID 37 (A): CA 50.200 50.200 51.263 -1.063 RESID 37 (A): CB 20.400 20.400 21.654 -1.254 RESID 37 (A): H 6.950 6.950 7.451 -0.501 RESID 38 (D): N 124.500 124.500 119.578 4.922 RESID 38 (D): HA 4.480 4.480 4.978 -0.498 RESID 38 (D): C 176.700 176.700 176.055 0.645 RESID 38 (D): CA 55.000 55.000 53.833 1.167 RESID 38 (D): CB 40.400 40.400 42.702 -2.302 RESID 38 (D): H 8.870 8.870 8.587 0.283 RESID 39 (V): N 126.000 126.000 122.036 3.964 RESID 39 (V): HA 3.360 3.360 3.678 -0.318 RESID 39 (V): CA 61.100 61.100 60.951 0.149 RESID 39 (V): CB 32.200 32.200 31.749 0.451 RESID 39 (V): H 8.650 8.650 8.388 0.262 RESID 40 (P): HA 4.250 4.250 4.300 -0.050 RESID 40 (P): C 175.800 175.800 176.507 -0.707 RESID 40 (P): CA 62.200 62.200 62.592 -0.392 RESID 40 (P): CB 31.700 31.700 31.524 0.176 RESID 41 (A): N 122.700 122.700 126.032 -3.332 RESID 41 (A): HA 4.180 4.180 4.044 0.136 RESID 41 (A): C 179.000 179.000 178.731 0.269 RESID 41 (A): CA 53.300 53.300 53.598 -0.298 RESID 41 (A): CB 18.300 18.300 19.098 -0.798 RESID 41 (A): H 8.280 8.280 8.474 -0.194 RESID 42 (G): N 109.800 109.800 111.466 -1.666 RESID 42 (G): C 173.800 173.800 173.952 -0.152 RESID 42 (G): CA 44.700 44.700 44.800 -0.099 RESID 42 (G): H 8.770 8.770 8.310 0.460 RESID 43 (W): N 120.300 120.300 122.162 -1.862 RESID 43 (W): HA 4.950 4.950 5.003 -0.053 RESID 43 (W): C 174.900 174.900 176.255 -1.355 RESID 43 (W): CA 55.700 55.700 56.819 -1.119 RESID 43 (W): CB 32.000 32.000 30.126 1.874 RESID 43 (W): H 7.740 7.740 7.940 -0.200 RESID 44 (R): N 117.700 117.700 121.825 -4.125 RESID 44 (R): HA 4.720 4.720 4.774 -0.054 RESID 44 (R): C 174.900 174.900 175.249 -0.349 RESID 44 (R): CA 53.900 53.900 54.765 -0.865 RESID 44 (R): CB 33.200 33.200 32.581 0.619 RESID 44 (R): H 8.990 8.990 9.162 -0.172 RESID 45 (V): N 122.800 122.800 125.332 -2.532 RESID 45 (V): HA 3.980 3.980 4.228 -0.248 RESID 45 (V): C 177.600 177.600 176.577 1.023 RESID 45 (V): CA 63.700 63.700 63.538 0.162 RESID 45 (V): CB 32.100 32.100 31.663 0.437 RESID 45 (V): H 8.720 8.720 8.653 0.067 RESID 46 (V): N 120.400 120.400 125.567 -5.167 RESID 46 (V): HA 4.680 4.680 4.245 0.435 RESID 46 (V): C 174.200 174.200 174.762 -0.562 RESID 46 (V): CA 60.500 60.500 63.634 -3.134 RESID 46 (V): CB 34.000 34.000 33.325 0.674 RESID 46 (V): H 9.060 9.060 8.816 0.244 RESID 47 (F): N 121.100 121.100 119.753 1.347 RESID 47 (F): HA 4.450 4.450 4.659 -0.209 RESID 47 (F): CA 58.700 58.700 55.613 3.087 RESID 47 (F): CB 41.700 41.700 41.717 -0.017 RESID 47 (F): H 7.680 7.680 8.215 -0.535 RESID 48 (G): N 112.600 112.600 112.159 0.441 RESID 48 (G): C 174.700 174.700 173.688 1.012 RESID 48 (G): CA 42.000 42.000 44.491 -2.491 RESID 48 (G): H 7.380 7.380 8.562 -1.182 RESID 49 (E): N 120.600 120.600 118.720 1.880 RESID 49 (E): HA 4.230 4.230 4.222 0.008 RESID 49 (E): C 174.900 174.900 175.172 -0.272 RESID 49 (E): CA 56.300 56.300 57.117 -0.818 RESID 49 (E): CB 31.200 31.200 27.654 3.546 RESID 49 (E): H 8.510 8.510 8.481 0.029 RESID 50 (A): N 126.600 126.600 127.197 -0.597 RESID 50 (A): HA 4.640 4.640 4.507 0.133 RESID 50 (A): C 175.100 175.100 175.416 -0.316 RESID 50 (A): CA 51.400 51.400 49.892 1.508 RESID 50 (A): CB 23.200 23.200 22.136 1.064 RESID 50 (A): H 9.440 9.440 8.525 0.915 RESID 51 (S): N 115.100 115.100 114.380 0.720 RESID 51 (S): HA 4.740 4.740 4.251 0.489 RESID 51 (S): C 175.000 175.000 176.473 -1.473 RESID 51 (S): CA 58.100 58.100 58.034 0.066 RESID 51 (S): CB 64.700 64.700 64.027 0.673 RESID 51 (S): H 8.950 8.950 8.623 0.327 RESID 52 (R): N 123.500 123.500 126.074 -2.574 RESID 52 (R): HA 3.410 3.410 4.106 -0.696 RESID 52 (R): C 178.200 178.200 177.538 0.662 RESID 52 (R): CA 61.000 61.000 59.483 1.516 RESID 52 (R): CB 29.900 29.900 30.010 -0.110 RESID 52 (R): H 9.540 9.540 8.183 1.357 RESID 53 (A): N 118.000 118.000 121.300 -3.300 RESID 53 (A): HA 4.030 4.030 4.081 -0.051 RESID 53 (A): C 181.000 181.000 179.720 1.280 RESID 53 (A): CA 55.300 55.300 55.242 0.057 RESID 53 (A): CB 18.100 18.100 17.691 0.409 RESID 53 (A): H 8.770 8.770 8.314 0.456 RESID 54 (S): N 115.300 115.300 115.887 -0.587 RESID 54 (S): HA 4.350 4.350 4.256 0.094 RESID 54 (S): C 177.500 177.500 176.928 0.572 RESID 54 (S): CA 61.900 61.900 62.584 -0.684 RESID 54 (S): CB 63.100 63.100 62.498 0.602 RESID 54 (S): H 8.140 8.140 8.075 0.065 RESID 55 (C): N 121.900 121.900 120.662 1.238 RESID 55 (C): HA 4.160 4.160 4.187 -0.027 RESID 55 (C): C 176.300 176.300 176.726 -0.426 RESID 55 (C): CA 64.300 64.300 64.613 -0.313 RESID 55 (C): CB 27.000 27.000 27.263 -0.263 RESID 55 (C): H 8.430 8.430 7.933 0.497 RESID 56 (V): N 121.100 121.100 120.228 0.872 RESID 56 (V): HA 3.490 3.490 3.639 -0.149 RESID 56 (V): C 177.800 177.800 178.297 -0.497 RESID 56 (V): CA 67.000 67.000 66.802 0.198 RESID 56 (V): CB 31.600 31.600 31.030 0.570 RESID 56 (V): H 8.750 8.750 8.673 0.077 RESID 57 (E): N 119.200 119.200 120.627 -1.427 RESID 57 (E): HA 4.070 4.070 4.028 0.042 RESID 57 (E): C 177.900 177.900 178.896 -0.996 RESID 57 (E): CA 59.300 59.300 59.864 -0.563 RESID 57 (E): CB 29.500 29.500 29.730 -0.230 RESID 57 (E): H 7.780 7.780 8.378 -0.598 RESID 58 (Y): N 119.400 119.400 120.742 -1.342 RESID 58 (Y): HA 3.890 3.890 4.520 -0.630 RESID 58 (Y): CA 62.200 62.200 61.367 0.833 RESID 58 (Y): CB 37.200 37.200 38.890 -1.690 RESID 58 (Y): H 7.700 7.700 8.334 -0.634 RESID 59 (V): N 121.500 121.500 118.970 2.530 RESID 59 (V): HA 3.360 3.360 3.690 -0.330 RESID 59 (V): C 176.300 176.300 178.041 -1.741 RESID 59 (V): CA 67.400 67.400 66.586 0.814 RESID 59 (V): CB 31.400 31.400 30.922 0.478 RESID 59 (V): H 8.380 8.380 8.665 -0.285 RESID 60 (D): N 120.000 120.000 118.959 1.041 RESID 60 (D): HA 4.410 4.410 4.356 0.054 RESID 60 (D): C 178.300 178.300 177.571 0.729 RESID 60 (D): CA 57.100 57.100 56.522 0.578 RESID 60 (D): CB 40.600 40.600 41.081 -0.481 RESID 60 (D): H 8.580 8.580 8.072 0.508 RESID 61 (Q): N 114.500 114.500 116.206 -1.706 RESID 61 (Q): HA 4.010 4.010 4.012 -0.002 RESID 61 (Q): C 176.700 176.700 177.540 -0.840 RESID 61 (Q): CA 56.700 56.700 57.287 -0.587 RESID 61 (Q): CB 28.800 28.800 28.187 0.613 RESID 61 (Q): H 7.810 7.810 7.452 0.358 RESID 62 (H): N 115.100 115.100 116.066 -0.966 RESID 62 (H): HA 4.380 4.380 4.319 0.061 RESID 62 (H): CA 57.300 57.300 56.172 1.128 RESID 62 (H): CB 29.000 29.000 28.203 0.797 RESID 62 (H): H 7.730 7.730 7.321 0.409 RESID 63 (W): N 121.500 121.500 118.514 2.986 RESID 63 (W): CA 58.800 58.800 57.859 0.941 RESID 63 (W): CB 29.700 29.700 28.859 0.841 RESID 63 (W): H 8.180 8.180 7.342 0.838 RESID 64 (T): N 114.900 114.900 113.950 0.950 RESID 64 (T): HA 4.180 4.180 4.251 -0.071 RESID 64 (T): CA 62.100 62.100 64.007 -1.907 RESID 64 (T): CB 69.500 69.500 69.258 0.242 RESID 64 (T): H 7.940 7.940 7.647 0.293 RESID 65 (D): N 122.900 122.900 119.769 3.131 RESID 65 (D): CA 54.400 54.400 53.719 0.681 RESID 65 (D): CB 41.100 41.100 43.857 -2.757 RESID 65 (D): H 8.340 8.340 8.230 0.110 RESID 66 (I): N 122.200 122.200 120.803 1.397 RESID 66 (I): HA 4.160 4.160 4.446 -0.286 RESID 66 (I): CA 61.100 61.100 60.100 1.000 RESID 66 (I): CB 38.500 38.500 40.139 -1.639 RESID 66 (I): H 8.250 8.250 8.432 -0.182 RESID 67 (R): N 124.000 124.000 125.614 -1.614 RESID 67 (R): CA 53.900 53.900 57.937 -4.037 RESID 67 (R): CB 30.000 30.000 28.659 1.341 RESID 67 (R): H 8.490 8.490 8.741 -0.251 RESID 68 (P): HA 4.440 4.440 4.330 0.110 RESID 68 (P): CA 63.100 63.100 63.562 -0.462 RESID 68 (P): CB 32.100 32.100 30.876 1.224 RESID 69 (K): HA 4.330 4.330 4.099 0.231 RESID 69 (K): C 175.900 175.900 177.500 -1.600 RESID 69 (K): CA 56.300 56.300 57.602 -1.302 RESID 69 (K): CB 33.000 33.000 32.324 0.676 RESID 69 (K): H 8.270 8.270 8.037 0.233 RESID 70 (S): N 122.300 122.300 114.890 7.410 RESID 70 (S): HA 4.580 4.580 4.476 0.104 RESID 70 (S): CA 59.900 59.900 57.266 2.634 RESID 70 (S): CB 65.100 65.100 61.494 3.606 RESID 70 (S): H 8.140 8.140 8.012 0.128 RESID 75 (L): HA 4.320 4.320 4.389 -0.069 RESID 75 (L): CA 55.400 55.400 55.062 0.338 RESID 75 (L): CB 42.100 42.100 41.581 0.519 RESID 76 (A): N 124.000 124.000 121.315 2.685 RESID 76 (A): HA 4.330 4.330 4.315 0.015 RESID 76 (A): CA 52.700 52.700 52.543 0.157 RESID 76 (A): CB 19.000 19.000 18.742 0.258 RESID 76 (A): H 8.200 8.200 7.923 0.277 RESID 77 (S): N 114.100 114.100 114.310 -0.210 RESID 77 (S): HA 4.450 4.450 4.473 -0.023 RESID 77 (S): CA 58.200 58.200 57.674 0.526 RESID 77 (S): CB 63.900 63.900 63.578 0.322 RESID 77 (S): H 8.210 8.210 8.237 -0.027 RESID 78 (G): N 110.500 110.500 114.219 -3.719 RESID 78 (G): CA 45.400 45.400 45.152 0.248 RESID 78 (G): H 8.390 8.390 8.904 -0.514 RESID 79 (Q): N 119.600 119.600 121.104 -1.504 RESID 79 (Q): CA 55.600 55.600 55.489 0.111 RESID 79 (Q): CB 29.600 29.600 29.130 0.470 RESID 79 (Q): H 8.250 8.250 8.002 0.248 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.513 ----- ----- RESID 10 (D): 0.570 -0.127 0.697 0.712 -0.224 0.167 RESID 11 (N): -2.625 -0.084 ----- 0.935 -1.121 0.560 RESID 12 (P): ----- -0.082 1.387 -0.548 0.104 ----- RESID 13 (F): 5.283 -0.522 1.372 1.992 -0.213 1.074 RESID 14 (D): -0.198 0.088 -0.203 -0.164 0.011 0.086 RESID 15 (D): -0.093 -0.083 -0.945 -0.166 -1.031 -0.393 RESID 16 (E): -0.837 0.164 -0.564 -1.948 0.848 -0.301 RESID 17 (D): 0.942 0.363 -0.793 -1.239 0.973 0.185 RESID 18 (G): -0.297 ----- 0.116 0.499 ----- 0.280 RESID 19 (M): -4.782 0.530 1.303 -1.356 1.538 -0.331 RESID 20 (F): 0.708 0.277 -0.513 2.229 3.945 0.807 RESID 21 (F): -1.339 0.544 2.582 0.264 4.255 1.269 RESID 22 (V): -5.142 ----- -0.503 0.478 0.565 0.267 RESID 23 (L): -0.578 -0.047 0.283 -1.084 0.932 0.719 RESID 24 (I): -0.637 0.160 0.716 -0.384 0.632 0.343 RESID 25 (N): -1.136 -0.214 1.855 -1.113 -2.735 -1.170 RESID 26 (D): -3.736 -0.029 0.796 -0.387 -0.698 -0.378 RESID 27 (E): -0.432 0.263 -0.225 -0.354 1.057 -0.728 RESID 28 (E): -0.871 -0.268 -0.517 0.141 -0.219 0.267 RESID 29 (Q): -0.568 0.055 -1.100 -0.715 0.150 0.198 RESID 30 (H): ----- 0.909 1.170 0.316 2.072 ----- RESID 31 (S): -4.897 0.077 0.953 0.070 2.334 0.091 RESID 32 (L): ----- 0.495 3.050 1.703 -0.914 ----- RESID 33 (W): -5.238 0.416 ----- -0.004 2.194 0.063 RESID 34 (P): ----- -0.734 -0.083 -0.463 -1.315 ----- RESID 35 (T): -5.571 -0.648 0.790 -1.332 0.136 -0.644 RESID 36 (F): -3.967 -0.131 -0.596 -0.296 -0.651 -0.519 RESID 37 (A): 3.841 0.087 2.222 -1.063 -1.254 -0.501 RESID 38 (D): 4.922 -0.498 0.645 1.167 -2.302 0.283 RESID 39 (V): 3.964 -0.318 ----- 0.149 0.451 0.262 RESID 40 (P): ----- -0.050 -0.707 -0.392 0.176 ----- RESID 41 (A): -3.332 0.136 0.269 -0.298 -0.798 -0.194 RESID 42 (G): -1.666 ----- -0.152 -0.099 ----- 0.460 RESID 43 (W): -1.862 -0.053 -1.355 -1.119 1.874 -0.200 RESID 44 (R): -4.125 -0.054 -0.349 -0.865 0.619 -0.172 RESID 45 (V): -2.532 -0.248 1.023 0.162 0.437 0.067 RESID 46 (V): -5.167 0.435 -0.562 -3.134 0.674 0.244 RESID 47 (F): 1.347 -0.209 ----- 3.087 -0.017 -0.535 RESID 48 (G): 0.441 ----- 1.012 -2.491 ----- -1.182 RESID 49 (E): 1.880 0.008 -0.272 -0.818 3.546 0.029 RESID 50 (A): -0.597 0.133 -0.316 1.508 1.064 0.915 RESID 51 (S): 0.720 0.489 -1.473 0.066 0.673 0.327 RESID 52 (R): -2.574 -0.696 0.662 1.516 -0.110 1.357 RESID 53 (A): -3.300 -0.051 1.280 0.057 0.409 0.456 RESID 54 (S): -0.587 0.094 0.572 -0.684 0.602 0.065 RESID 55 (C): 1.238 -0.027 -0.426 -0.313 -0.263 0.497 RESID 56 (V): 0.872 -0.149 -0.497 0.198 0.570 0.077 RESID 57 (E): -1.427 0.042 -0.996 -0.563 -0.230 -0.598 RESID 58 (Y): -1.342 -0.630 ----- 0.833 -1.690 -0.634 RESID 59 (V): 2.530 -0.330 -1.741 0.814 0.478 -0.285 RESID 60 (D): 1.041 0.054 0.729 0.578 -0.481 0.508 RESID 61 (Q): -1.706 -0.002 -0.840 -0.587 0.613 0.358 RESID 62 (H): -0.966 0.061 ----- 1.128 0.797 0.409 RESID 63 (W): 2.986 ----- ----- 0.941 0.841 0.838 RESID 64 (T): 0.950 -0.071 ----- -1.907 0.242 0.293 RESID 65 (D): 3.131 ----- ----- 0.681 -2.757 0.110 RESID 66 (I): 1.397 -0.286 ----- 1.000 -1.639 -0.182 RESID 67 (R): -1.614 ----- ----- -4.037 1.341 -0.251 RESID 68 (P): ----- 0.110 ----- -0.462 1.224 ----- RESID 69 (K): ----- 0.231 -1.600 -1.302 0.676 0.233 RESID 70 (S): 7.410 0.104 ----- 2.634 3.606 0.128 RESID 75 (L): ----- -0.069 ----- 0.338 0.519 ----- RESID 76 (A): 2.685 0.015 ----- 0.157 0.258 0.277 RESID 77 (S): -0.210 -0.023 ----- 0.526 0.322 -0.027 RESID 78 (G): -3.719 ----- ----- 0.248 ----- -0.514 RESID 79 (Q): -1.504 ----- ----- 0.111 0.470 0.248 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 58 Average Difference: 0.557 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 66 Average Difference: 0.028 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 48 Average Difference: -0.170 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 68 Average Difference: 0.064 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 63 Average Difference: -0.361 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 59 Average Difference: -0.086 +/- 0.522 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.553 -0.093 RESID 2 (P): CA 63.400 63.400 62.778 0.622 RESID 2 (P): CB 32.100 32.100 30.959 1.141 RESID 3 (G): CA 45.100 45.100 45.019 0.081 RESID 10 (D): N 121.500 121.500 121.836 -0.336 RESID 10 (D): HA 4.600 4.600 4.495 0.105 RESID 10 (D): C 175.300 175.300 174.993 0.307 RESID 10 (D): CA 54.500 54.500 54.874 -0.374 RESID 10 (D): CB 40.900 40.900 39.132 1.768 RESID 10 (D): H 8.420 8.420 8.290 0.130 RESID 11 (N): N 118.400 118.400 119.291 -0.891 RESID 11 (N): HA 4.950 4.950 4.922 0.028 RESID 11 (N): CA 50.800 50.800 51.344 -0.545 RESID 11 (N): CB 39.100 39.100 41.591 -2.491 RESID 11 (N): H 8.270 8.270 8.119 0.151 RESID 12 (P): HA 4.380 4.380 4.380 0.000 RESID 12 (P): C 177.100 177.100 176.751 0.349 RESID 12 (P): CA 63.700 63.700 63.904 -0.204 RESID 12 (P): CB 31.900 31.900 31.512 0.388 RESID 13 (F): N 117.500 117.500 116.853 0.647 RESID 13 (F): HA 4.500 4.500 4.345 0.155 RESID 13 (F): C 175.700 175.700 175.826 -0.126 RESID 13 (F): CA 58.300 58.300 58.196 0.104 RESID 13 (F): CB 38.700 38.700 38.347 0.353 RESID 13 (F): H 8.120 8.120 7.286 0.834 RESID 14 (D): N 120.000 120.000 117.469 2.531 RESID 14 (D): HA 4.620 4.620 4.358 0.262 RESID 14 (D): C 175.800 175.800 176.309 -0.509 RESID 14 (D): CA 54.400 54.400 53.002 1.398 RESID 14 (D): CB 41.400 41.400 40.736 0.664 RESID 14 (D): H 8.010 8.010 7.690 0.320 RESID 15 (D): N 119.900 119.900 121.024 -1.124 RESID 15 (D): HA 4.610 4.610 4.534 0.076 RESID 15 (D): C 176.700 176.700 176.806 -0.106 RESID 15 (D): CA 54.500 54.500 55.018 -0.518 RESID 15 (D): CB 41.200 41.200 42.868 -1.668 RESID 15 (D): H 7.900 7.900 7.712 0.188 RESID 16 (E): N 122.700 122.700 119.227 3.473 RESID 16 (E): HA 4.230 4.230 4.336 -0.106 RESID 16 (E): C 176.600 176.600 177.244 -0.644 RESID 16 (E): CA 57.400 57.400 57.891 -0.491 RESID 16 (E): CB 30.100 30.100 30.214 -0.114 RESID 16 (E): H 8.610 8.610 8.766 -0.156 RESID 17 (D): N 119.500 119.500 121.821 -2.321 RESID 17 (D): HA 4.850 4.850 4.595 0.255 RESID 17 (D): C 176.300 176.300 176.520 -0.220 RESID 17 (D): CA 54.300 54.300 55.212 -0.912 RESID 17 (D): CB 41.600 41.600 41.232 0.368 RESID 17 (D): H 8.490 8.490 8.468 0.022 RESID 18 (G): N 107.700 107.700 107.621 0.079 RESID 18 (G): C 172.700 172.700 173.466 -0.766 RESID 18 (G): CA 44.900 44.900 43.782 1.117 RESID 18 (G): H 8.070 8.070 7.859 0.211 RESID 19 (M): N 117.400 117.400 119.861 -2.461 RESID 19 (M): HA 4.890 4.890 4.469 0.421 RESID 19 (M): C 176.000 176.000 174.740 1.260 RESID 19 (M): CA 53.700 53.700 53.569 0.131 RESID 19 (M): CB 35.100 35.100 31.987 3.113 RESID 19 (M): H 7.820 7.820 8.229 -0.409 RESID 20 (F): N 120.100 120.100 120.379 -0.279 RESID 20 (F): HA 5.010 5.010 4.575 0.435 RESID 20 (F): C 174.200 174.200 175.119 -0.919 RESID 20 (F): CA 57.400 57.400 55.507 1.893 RESID 20 (F): CB 45.800 45.800 42.175 3.625 RESID 20 (F): H 9.370 9.370 8.632 0.738 RESID 21 (F): N 115.200 115.200 116.736 -1.536 RESID 21 (F): HA 5.630 5.630 5.417 0.213 RESID 21 (F): C 177.500 177.500 174.789 2.711 RESID 21 (F): CA 55.500 55.500 55.260 0.240 RESID 21 (F): CB 44.100 44.100 40.626 3.474 RESID 21 (F): H 9.600 9.600 8.356 1.244 RESID 22 (V): N 116.600 116.600 120.578 -3.978 RESID 22 (V): C 175.000 175.000 175.733 -0.733 RESID 22 (V): CA 62.700 62.700 61.482 1.218 RESID 22 (V): CB 32.800 32.800 32.785 0.015 RESID 22 (V): H 8.750 8.750 8.592 0.158 RESID 23 (L): N 126.500 126.500 127.761 -1.261 RESID 23 (L): HA 5.640 5.640 5.520 0.120 RESID 23 (L): C 176.200 176.200 175.998 0.202 RESID 23 (L): CA 51.800 51.800 53.153 -1.353 RESID 23 (L): CB 46.700 46.700 44.869 1.831 RESID 23 (L): H 9.530 9.530 9.165 0.365 RESID 24 (I): N 117.700 117.700 118.210 -0.510 RESID 24 (I): HA 5.690 5.690 5.406 0.284 RESID 24 (I): C 174.300 174.300 173.692 0.608 RESID 24 (I): CA 58.900 58.900 59.100 -0.200 RESID 24 (I): CB 43.600 43.600 42.520 1.080 RESID 24 (I): H 9.300 9.300 8.746 0.554 RESID 25 (N): N 122.500 122.500 125.402 -2.902 RESID 25 (N): HA 4.700 4.700 4.637 0.063 RESID 25 (N): C 177.700 177.700 175.740 1.960 RESID 25 (N): CA 49.700 49.700 50.827 -1.127 RESID 25 (N): CB 37.600 37.600 40.166 -2.566 RESID 25 (N): H 7.300 7.300 8.225 -0.924 RESID 26 (D): N 118.100 118.100 123.110 -5.010 RESID 26 (D): HA 4.360 4.360 4.413 -0.053 RESID 26 (D): C 176.700 176.700 176.068 0.632 RESID 26 (D): CA 56.500 56.500 56.247 0.253 RESID 26 (D): CB 39.900 39.900 40.315 -0.415 RESID 26 (D): H 8.340 8.340 8.658 -0.318 RESID 27 (E): N 117.600 117.600 117.486 0.114 RESID 27 (E): HA 4.540 4.540 4.346 0.194 RESID 27 (E): C 175.100 175.100 175.705 -0.605 RESID 27 (E): CA 55.700 55.700 55.318 0.382 RESID 27 (E): CB 29.500 29.500 28.443 1.057 RESID 27 (E): H 7.190 7.190 7.934 -0.744 RESID 28 (E): N 112.800 112.800 113.985 -1.185 RESID 28 (E): HA 3.590 3.590 4.021 -0.431 RESID 28 (E): C 175.200 175.200 175.322 -0.122 RESID 28 (E): CA 57.800 57.800 57.556 0.244 RESID 28 (E): CB 26.500 26.500 27.066 -0.566 RESID 28 (E): H 8.050 8.050 8.007 0.043 RESID 29 (Q): N 117.200 117.200 117.781 -0.581 RESID 29 (Q): HA 4.280 4.280 4.111 0.169 RESID 29 (Q): C 174.600 174.600 175.799 -1.199 RESID 29 (Q): CA 54.900 54.900 55.850 -0.950 RESID 29 (Q): CB 29.300 29.300 29.204 0.096 RESID 29 (Q): H 7.840 7.840 7.613 0.227 RESID 30 (H): HA 6.060 6.060 5.720 0.340 RESID 30 (H): C 175.900 175.900 175.546 0.354 RESID 30 (H): CA 54.700 54.700 53.900 0.800 RESID 30 (H): CB 32.900 32.900 31.176 1.724 RESID 31 (S): N 113.100 113.100 115.443 -2.343 RESID 31 (S): HA 4.740 4.740 4.710 0.030 RESID 31 (S): C 173.200 173.200 171.995 1.205 RESID 31 (S): CA 57.400 57.400 58.592 -1.192 RESID 31 (S): CB 66.600 66.600 64.078 2.522 RESID 31 (S): H 8.850 8.850 8.722 0.128 RESID 32 (L): HA 5.360 5.360 4.975 0.385 RESID 32 (L): C 178.200 178.200 175.246 2.954 RESID 32 (L): CA 56.000 56.000 54.673 1.327 RESID 32 (L): CB 43.700 43.700 43.157 0.543 RESID 33 (W): N 123.400 123.400 130.100 -6.700 RESID 33 (W): HA 5.300 5.300 4.979 0.321 RESID 33 (W): CA 54.100 54.100 54.276 -0.176 RESID 33 (W): CB 35.500 35.500 33.973 1.527 RESID 33 (W): H 9.170 9.170 9.417 -0.247 RESID 34 (P): HA 3.810 3.810 4.520 -0.710 RESID 34 (P): C 177.400 177.400 177.516 -0.116 RESID 34 (P): CA 61.800 61.800 62.239 -0.439 RESID 34 (P): CB 32.000 32.000 33.246 -1.246 RESID 35 (T): N 107.700 107.700 114.533 -6.833 RESID 35 (T): HA 3.730 3.730 4.307 -0.577 RESID 35 (T): C 176.100 176.100 175.210 0.890 RESID 35 (T): CA 63.600 63.600 65.045 -1.445 RESID 35 (T): CB 68.200 68.200 68.525 -0.325 RESID 35 (T): H 7.260 7.260 7.928 -0.668 RESID 36 (F): N 114.500 114.500 117.700 -3.200 RESID 36 (F): HA 4.510 4.510 4.517 -0.007 RESID 36 (F): C 174.500 174.500 174.812 -0.312 RESID 36 (F): CA 56.900 56.900 57.332 -0.432 RESID 36 (F): CB 37.600 37.600 38.276 -0.676 RESID 36 (F): H 6.770 6.770 7.242 -0.472 RESID 37 (A): N 125.300 125.300 121.500 3.800 RESID 37 (A): HA 4.710 4.710 4.542 0.168 RESID 37 (A): C 177.300 177.300 175.860 1.440 RESID 37 (A): CA 50.200 50.200 51.031 -0.831 RESID 37 (A): CB 20.400 20.400 21.185 -0.785 RESID 37 (A): H 6.950 6.950 7.372 -0.422 RESID 38 (D): N 124.500 124.500 120.347 4.153 RESID 38 (D): HA 4.480 4.480 4.918 -0.438 RESID 38 (D): C 176.700 176.700 175.735 0.965 RESID 38 (D): CA 55.000 55.000 53.616 1.384 RESID 38 (D): CB 40.400 40.400 42.855 -2.455 RESID 38 (D): H 8.870 8.870 8.667 0.203 RESID 39 (V): N 126.000 126.000 123.889 2.111 RESID 39 (V): HA 3.360 3.360 3.628 -0.268 RESID 39 (V): CA 61.100 61.100 60.190 0.910 RESID 39 (V): CB 32.200 32.200 31.064 1.136 RESID 39 (V): H 8.650 8.650 8.508 0.142 RESID 40 (P): HA 4.250 4.250 4.416 -0.166 RESID 40 (P): C 175.800 175.800 176.296 -0.496 RESID 40 (P): CA 62.200 62.200 62.616 -0.416 RESID 40 (P): CB 31.700 31.700 31.903 -0.203 RESID 41 (A): N 122.700 122.700 125.268 -2.568 RESID 41 (A): HA 4.180 4.180 4.066 0.114 RESID 41 (A): C 179.000 179.000 178.731 0.269 RESID 41 (A): CA 53.300 53.300 53.493 -0.193 RESID 41 (A): CB 18.300 18.300 19.027 -0.727 RESID 41 (A): H 8.280 8.280 8.413 -0.133 RESID 42 (G): N 109.800 109.800 111.625 -1.825 RESID 42 (G): C 173.800 173.800 174.059 -0.259 RESID 42 (G): CA 44.700 44.700 44.867 -0.167 RESID 42 (G): H 8.770 8.770 8.318 0.452 RESID 43 (W): N 120.300 120.300 122.684 -2.384 RESID 43 (W): HA 4.950 4.950 5.280 -0.330 RESID 43 (W): C 174.900 174.900 176.234 -1.334 RESID 43 (W): CA 55.700 55.700 56.684 -0.984 RESID 43 (W): CB 32.000 32.000 30.270 1.730 RESID 43 (W): H 7.740 7.740 7.971 -0.231 RESID 44 (R): N 117.700 117.700 122.120 -4.420 RESID 44 (R): HA 4.720 4.720 4.761 -0.041 RESID 44 (R): C 174.900 174.900 175.082 -0.182 RESID 44 (R): CA 53.900 53.900 54.370 -0.470 RESID 44 (R): CB 33.200 33.200 33.076 0.124 RESID 44 (R): H 8.990 8.990 8.938 0.052 RESID 45 (V): N 122.800 122.800 124.689 -1.889 RESID 45 (V): HA 3.980 3.980 4.143 -0.163 RESID 45 (V): C 177.600 177.600 176.635 0.965 RESID 45 (V): CA 63.700 63.700 63.454 0.246 RESID 45 (V): CB 32.100 32.100 30.818 1.282 RESID 45 (V): H 8.720 8.720 8.673 0.047 RESID 46 (V): N 120.400 120.400 125.446 -5.046 RESID 46 (V): HA 4.680 4.680 4.339 0.341 RESID 46 (V): C 174.200 174.200 175.357 -1.157 RESID 46 (V): CA 60.500 60.500 63.357 -2.857 RESID 46 (V): CB 34.000 34.000 32.870 1.130 RESID 46 (V): H 9.060 9.060 8.804 0.256 RESID 47 (F): N 121.100 121.100 122.326 -1.226 RESID 47 (F): HA 4.450 4.450 4.678 -0.228 RESID 47 (F): CA 58.700 58.700 56.655 2.045 RESID 47 (F): CB 41.700 41.700 41.479 0.221 RESID 47 (F): H 7.680 7.680 8.264 -0.584 RESID 48 (G): N 112.600 112.600 112.717 -0.117 RESID 48 (G): C 174.700 174.700 173.884 0.816 RESID 48 (G): CA 42.000 42.000 44.339 -2.339 RESID 48 (G): H 7.380 7.380 8.363 -0.983 RESID 49 (E): N 120.600 120.600 119.319 1.281 RESID 49 (E): HA 4.230 4.230 4.376 -0.146 RESID 49 (E): C 174.900 174.900 175.340 -0.440 RESID 49 (E): CA 56.300 56.300 57.493 -1.193 RESID 49 (E): CB 31.200 31.200 28.510 2.690 RESID 49 (E): H 8.510 8.510 8.657 -0.147 RESID 50 (A): N 126.600 126.600 128.330 -1.730 RESID 50 (A): HA 4.640 4.640 4.713 -0.073 RESID 50 (A): C 175.100 175.100 176.056 -0.956 RESID 50 (A): CA 51.400 51.400 50.393 1.007 RESID 50 (A): CB 23.200 23.200 23.198 0.002 RESID 50 (A): H 9.440 9.440 8.876 0.564 RESID 51 (S): N 115.100 115.100 114.365 0.735 RESID 51 (S): HA 4.740 4.740 4.090 0.650 RESID 51 (S): C 175.000 175.000 175.996 -0.996 RESID 51 (S): CA 58.100 58.100 58.681 -0.582 RESID 51 (S): CB 64.700 64.700 63.909 0.791 RESID 51 (S): H 8.950 8.950 8.748 0.202 RESID 52 (R): N 123.500 123.500 128.807 -5.307 RESID 52 (R): HA 3.410 3.410 3.983 -0.573 RESID 52 (R): C 178.200 178.200 177.480 0.720 RESID 52 (R): CA 61.000 61.000 59.374 1.626 RESID 52 (R): CB 29.900 29.900 30.030 -0.130 RESID 52 (R): H 9.540 9.540 8.490 1.050 RESID 53 (A): N 118.000 118.000 120.113 -2.113 RESID 53 (A): HA 4.030 4.030 4.107 -0.077 RESID 53 (A): C 181.000 181.000 179.995 1.005 RESID 53 (A): CA 55.300 55.300 55.162 0.138 RESID 53 (A): CB 18.100 18.100 17.843 0.258 RESID 53 (A): H 8.770 8.770 7.957 0.813 RESID 54 (S): N 115.300 115.300 115.219 0.081 RESID 54 (S): HA 4.350 4.350 4.204 0.146 RESID 54 (S): C 177.500 177.500 176.580 0.920 RESID 54 (S): CA 61.900 61.900 61.725 0.175 RESID 54 (S): CB 63.100 63.100 62.572 0.528 RESID 54 (S): H 8.140 8.140 7.735 0.405 RESID 55 (C): N 121.900 121.900 120.166 1.734 RESID 55 (C): HA 4.160 4.160 3.510 0.650 RESID 55 (C): C 176.300 176.300 176.614 -0.314 RESID 55 (C): CA 64.300 64.300 63.840 0.460 RESID 55 (C): CB 27.000 27.000 26.870 0.130 RESID 55 (C): H 8.430 8.430 7.689 0.741 RESID 56 (V): N 121.100 121.100 120.144 0.956 RESID 56 (V): HA 3.490 3.490 3.540 -0.050 RESID 56 (V): C 177.800 177.800 178.127 -0.327 RESID 56 (V): CA 67.000 67.000 66.724 0.276 RESID 56 (V): CB 31.600 31.600 30.860 0.740 RESID 56 (V): H 8.750 8.750 8.554 0.196 RESID 57 (E): N 119.200 119.200 120.706 -1.506 RESID 57 (E): HA 4.070 4.070 3.927 0.143 RESID 57 (E): C 177.900 177.900 178.863 -0.963 RESID 57 (E): CA 59.300 59.300 59.774 -0.474 RESID 57 (E): CB 29.500 29.500 29.593 -0.093 RESID 57 (E): H 7.780 7.780 8.084 -0.304 RESID 58 (Y): N 119.400 119.400 120.231 -0.831 RESID 58 (Y): HA 3.890 3.890 4.306 -0.416 RESID 58 (Y): CA 62.200 62.200 61.368 0.832 RESID 58 (Y): CB 37.200 37.200 38.882 -1.682 RESID 58 (Y): H 7.700 7.700 7.981 -0.281 RESID 59 (V): N 121.500 121.500 118.740 2.760 RESID 59 (V): HA 3.360 3.360 3.358 0.002 RESID 59 (V): C 176.300 176.300 177.384 -1.084 RESID 59 (V): CA 67.400 67.400 66.239 1.161 RESID 59 (V): CB 31.400 31.400 30.706 0.694 RESID 59 (V): H 8.380 8.380 8.289 0.091 RESID 60 (D): N 120.000 120.000 117.652 2.348 RESID 60 (D): HA 4.410 4.410 4.341 0.069 RESID 60 (D): C 178.300 178.300 179.032 -0.732 RESID 60 (D): CA 57.100 57.100 57.198 -0.098 RESID 60 (D): CB 40.600 40.600 41.196 -0.596 RESID 60 (D): H 8.580 8.580 8.178 0.402 RESID 61 (Q): N 114.500 114.500 118.075 -3.575 RESID 61 (Q): HA 4.010 4.010 4.168 -0.158 RESID 61 (Q): C 176.700 176.700 178.252 -1.552 RESID 61 (Q): CA 56.700 56.700 58.075 -1.375 RESID 61 (Q): CB 28.800 28.800 28.697 0.103 RESID 61 (Q): H 7.810 7.810 7.620 0.190 RESID 62 (H): N 115.100 115.100 120.914 -5.814 RESID 62 (H): HA 4.380 4.380 4.818 -0.438 RESID 62 (H): CA 57.300 57.300 55.742 1.558 RESID 62 (H): CB 29.000 29.000 29.438 -0.438 RESID 62 (H): H 7.730 7.730 7.980 -0.250 RESID 63 (W): N 121.500 121.500 122.783 -1.283 RESID 63 (W): CA 58.800 58.800 59.141 -0.341 RESID 63 (W): CB 29.700 29.700 30.167 -0.467 RESID 63 (W): H 8.180 8.180 7.627 0.553 RESID 64 (T): N 114.900 114.900 110.635 4.265 RESID 64 (T): HA 4.180 4.180 4.227 -0.047 RESID 64 (T): CA 62.100 62.100 61.661 0.439 RESID 64 (T): CB 69.500 69.500 68.968 0.532 RESID 64 (T): H 7.940 7.940 7.681 0.259 RESID 65 (D): N 122.900 122.900 123.493 -0.593 RESID 65 (D): CA 54.400 54.400 54.588 -0.188 RESID 65 (D): CB 41.100 41.100 41.248 -0.148 RESID 65 (D): H 8.340 8.340 7.407 0.933 RESID 66 (I): N 122.200 122.200 121.296 0.904 RESID 66 (I): HA 4.160 4.160 4.199 -0.039 RESID 66 (I): CA 61.100 61.100 60.683 0.417 RESID 66 (I): CB 38.500 38.500 40.758 -2.258 RESID 66 (I): H 8.250 8.250 8.434 -0.184 RESID 67 (R): N 124.000 124.000 126.515 -2.515 RESID 67 (R): CA 53.900 53.900 56.253 -2.353 RESID 67 (R): CB 30.000 30.000 28.387 1.613 RESID 67 (R): H 8.490 8.490 8.741 -0.251 RESID 68 (P): HA 4.440 4.440 4.244 0.196 RESID 68 (P): CA 63.100 63.100 64.930 -1.830 RESID 68 (P): CB 32.100 32.100 31.916 0.184 RESID 69 (K): HA 4.330 4.330 4.343 -0.013 RESID 69 (K): C 175.900 175.900 174.735 1.165 RESID 69 (K): CA 56.300 56.300 56.072 0.229 RESID 69 (K): CB 33.000 33.000 33.544 -0.544 RESID 69 (K): H 8.270 8.270 8.243 0.027 RESID 70 (S): N 122.300 122.300 114.692 7.608 RESID 70 (S): HA 4.580 4.580 4.595 -0.015 RESID 70 (S): CA 59.900 59.900 57.766 2.134 RESID 70 (S): CB 65.100 65.100 65.153 -0.053 RESID 70 (S): H 8.140 8.140 7.997 0.143 RESID 75 (L): HA 4.320 4.320 4.312 0.008 RESID 75 (L): CA 55.400 55.400 54.797 0.604 RESID 75 (L): CB 42.100 42.100 42.612 -0.512 RESID 76 (A): N 124.000 124.000 126.684 -2.684 RESID 76 (A): HA 4.330 4.330 4.468 -0.138 RESID 76 (A): CA 52.700 52.700 51.554 1.146 RESID 76 (A): CB 19.000 19.000 19.499 -0.499 RESID 76 (A): H 8.200 8.200 8.265 -0.065 RESID 77 (S): N 114.100 114.100 118.980 -4.880 RESID 77 (S): HA 4.450 4.450 4.431 0.019 RESID 77 (S): CA 58.200 58.200 58.004 0.196 RESID 77 (S): CB 63.900 63.900 62.826 1.074 RESID 77 (S): H 8.210 8.210 8.723 -0.513 RESID 78 (G): N 110.500 110.500 113.700 -3.200 RESID 78 (G): CA 45.400 45.400 44.652 0.748 RESID 78 (G): H 8.390 8.390 8.101 0.289 RESID 79 (Q): N 119.600 119.600 118.907 0.693 RESID 79 (Q): CA 55.600 55.600 56.998 -1.398 RESID 79 (Q): CB 29.600 29.600 30.094 -0.494 RESID 79 (Q): H 8.250 8.250 9.315 -1.065 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.081 ----- ----- RESID 10 (D): -0.336 0.105 0.307 -0.374 1.768 0.130 RESID 11 (N): -0.891 0.028 ----- -0.545 -2.491 0.151 RESID 12 (P): ----- 0.000 0.349 -0.204 0.388 ----- RESID 13 (F): 0.647 0.155 -0.126 0.104 0.353 0.834 RESID 14 (D): 2.531 0.262 -0.509 1.398 0.664 0.320 RESID 15 (D): -1.124 0.076 -0.106 -0.518 -1.668 0.188 RESID 16 (E): 3.473 -0.106 -0.644 -0.491 -0.114 -0.156 RESID 17 (D): -2.321 0.255 -0.220 -0.912 0.368 0.022 RESID 18 (G): 0.079 ----- -0.766 1.117 ----- 0.211 RESID 19 (M): -2.461 0.421 1.260 0.131 3.113 -0.409 RESID 20 (F): -0.279 0.435 -0.919 1.893 3.625 0.738 RESID 21 (F): -1.536 0.213 2.711 0.240 3.474 1.244 RESID 22 (V): -3.978 ----- -0.733 1.218 0.015 0.158 RESID 23 (L): -1.261 0.120 0.202 -1.353 1.831 0.365 RESID 24 (I): -0.510 0.284 0.608 -0.200 1.080 0.554 RESID 25 (N): -2.902 0.063 1.960 -1.127 -2.566 -0.924 RESID 26 (D): -5.010 -0.053 0.632 0.253 -0.415 -0.318 RESID 27 (E): 0.114 0.194 -0.605 0.382 1.057 -0.744 RESID 28 (E): -1.185 -0.431 -0.122 0.244 -0.566 0.043 RESID 29 (Q): -0.581 0.169 -1.199 -0.950 0.096 0.227 RESID 30 (H): ----- 0.340 0.354 0.800 1.724 ----- RESID 31 (S): -2.343 0.030 1.205 -1.192 2.522 0.128 RESID 32 (L): ----- 0.385 2.954 1.327 0.543 ----- RESID 33 (W): -6.700 0.321 ----- -0.176 1.527 -0.247 RESID 34 (P): ----- -0.710 -0.116 -0.439 -1.246 ----- RESID 35 (T): -6.833 -0.577 0.890 -1.445 -0.325 -0.668 RESID 36 (F): -3.200 -0.007 -0.312 -0.432 -0.676 -0.472 RESID 37 (A): 3.800 0.168 1.440 -0.831 -0.785 -0.422 RESID 38 (D): 4.153 -0.438 0.965 1.384 -2.455 0.203 RESID 39 (V): 2.111 -0.268 ----- 0.910 1.136 0.142 RESID 40 (P): ----- -0.166 -0.496 -0.416 -0.203 ----- RESID 41 (A): -2.568 0.114 0.269 -0.193 -0.727 -0.133 RESID 42 (G): -1.825 ----- -0.259 -0.167 ----- 0.452 RESID 43 (W): -2.384 -0.330 -1.334 -0.984 1.730 -0.231 RESID 44 (R): -4.420 -0.041 -0.182 -0.470 0.124 0.052 RESID 45 (V): -1.889 -0.163 0.965 0.246 1.282 0.047 RESID 46 (V): -5.046 0.341 -1.157 -2.857 1.130 0.256 RESID 47 (F): -1.226 -0.228 ----- 2.045 0.221 -0.584 RESID 48 (G): -0.117 ----- 0.816 -2.339 ----- -0.983 RESID 49 (E): 1.281 -0.146 -0.440 -1.193 2.690 -0.147 RESID 50 (A): -1.730 -0.073 -0.956 1.007 0.002 0.564 RESID 51 (S): 0.735 0.650 -0.996 -0.582 0.791 0.202 RESID 52 (R): -5.307 -0.573 0.720 1.626 -0.130 1.050 RESID 53 (A): -2.113 -0.077 1.005 0.138 0.258 0.813 RESID 54 (S): 0.081 0.146 0.920 0.175 0.528 0.405 RESID 55 (C): 1.734 0.650 -0.314 0.460 0.130 0.741 RESID 56 (V): 0.956 -0.050 -0.327 0.276 0.740 0.196 RESID 57 (E): -1.506 0.143 -0.963 -0.474 -0.093 -0.304 RESID 58 (Y): -0.831 -0.416 ----- 0.832 -1.682 -0.281 RESID 59 (V): 2.760 0.002 -1.084 1.161 0.694 0.091 RESID 60 (D): 2.348 0.069 -0.732 -0.098 -0.596 0.402 RESID 61 (Q): -3.575 -0.158 -1.552 -1.375 0.103 0.190 RESID 62 (H): -5.814 -0.438 ----- 1.558 -0.438 -0.250 RESID 63 (W): -1.283 ----- ----- -0.341 -0.467 0.553 RESID 64 (T): 4.265 -0.047 ----- 0.439 0.532 0.259 RESID 65 (D): -0.593 ----- ----- -0.188 -0.148 0.933 RESID 66 (I): 0.904 -0.039 ----- 0.417 -2.258 -0.184 RESID 67 (R): -2.515 ----- ----- -2.353 1.613 -0.251 RESID 68 (P): ----- 0.196 ----- -1.830 0.184 ----- RESID 69 (K): ----- -0.013 1.165 0.229 -0.544 0.027 RESID 70 (S): 7.608 -0.015 ----- 2.134 -0.053 0.143 RESID 75 (L): ----- 0.008 ----- 0.604 -0.512 ----- RESID 76 (A): -2.684 -0.138 ----- 1.146 -0.499 -0.065 RESID 77 (S): -4.880 0.019 ----- 0.196 1.074 -0.513 RESID 78 (G): -3.200 ----- ----- 0.748 ----- 0.289 RESID 79 (Q): 0.693 ----- ----- -1.398 -0.494 -1.065 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 58 Average Difference: 1.012 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 66 Average Difference: 0.007 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 48 Average Difference: -0.094 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 68 Average Difference: 0.013 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 63 Average Difference: -0.287 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 59 Average Difference: -0.067 +/- 0.488 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.460 0.000 RESID 2 (P): CA 63.400 63.400 62.080 1.320 RESID 2 (P): CB 32.100 32.100 30.528 1.572 RESID 3 (G): CA 45.100 45.100 45.054 0.046 RESID 10 (D): N 121.500 121.500 121.384 0.116 RESID 10 (D): HA 4.600 4.600 4.770 -0.170 RESID 10 (D): C 175.300 175.300 174.374 0.926 RESID 10 (D): CA 54.500 54.500 53.402 1.098 RESID 10 (D): CB 40.900 40.900 41.615 -0.715 RESID 10 (D): H 8.420 8.420 7.910 0.510 RESID 11 (N): N 118.400 118.400 121.363 -2.963 RESID 11 (N): HA 4.950 4.950 4.931 0.019 RESID 11 (N): CA 50.800 50.800 51.638 -0.838 RESID 11 (N): CB 39.100 39.100 39.695 -0.595 RESID 11 (N): H 8.270 8.270 8.291 -0.021 RESID 12 (P): HA 4.380 4.380 4.960 -0.580 RESID 12 (P): C 177.100 177.100 175.387 1.713 RESID 12 (P): CA 63.700 63.700 62.483 1.217 RESID 12 (P): CB 31.900 31.900 31.197 0.703 RESID 13 (F): N 117.500 117.500 116.655 0.845 RESID 13 (F): HA 4.500 4.500 4.442 0.058 RESID 13 (F): C 175.700 175.700 174.947 0.753 RESID 13 (F): CA 58.300 58.300 58.520 -0.220 RESID 13 (F): CB 38.700 38.700 39.005 -0.305 RESID 13 (F): H 8.120 8.120 7.651 0.469 RESID 14 (D): N 120.000 120.000 117.935 2.065 RESID 14 (D): HA 4.620 4.620 4.588 0.032 RESID 14 (D): C 175.800 175.800 175.542 0.258 RESID 14 (D): CA 54.400 54.400 54.137 0.263 RESID 14 (D): CB 41.400 41.400 41.948 -0.548 RESID 14 (D): H 8.010 8.010 7.459 0.551 RESID 15 (D): N 119.900 119.900 119.619 0.281 RESID 15 (D): HA 4.610 4.610 4.605 0.005 RESID 15 (D): C 176.700 176.700 177.606 -0.906 RESID 15 (D): CA 54.500 54.500 55.734 -1.234 RESID 15 (D): CB 41.200 41.200 42.053 -0.853 RESID 15 (D): H 7.900 7.900 8.167 -0.267 RESID 16 (E): N 122.700 122.700 121.923 0.777 RESID 16 (E): HA 4.230 4.230 3.982 0.248 RESID 16 (E): C 176.600 176.600 177.260 -0.660 RESID 16 (E): CA 57.400 57.400 58.997 -1.597 RESID 16 (E): CB 30.100 30.100 29.564 0.536 RESID 16 (E): H 8.610 8.610 8.851 -0.241 RESID 17 (D): N 119.500 119.500 117.937 1.563 RESID 17 (D): HA 4.850 4.850 4.446 0.404 RESID 17 (D): C 176.300 176.300 176.987 -0.687 RESID 17 (D): CA 54.300 54.300 54.401 -0.101 RESID 17 (D): CB 41.600 41.600 40.368 1.232 RESID 17 (D): H 8.490 8.490 8.312 0.178 RESID 18 (G): N 107.700 107.700 108.122 -0.422 RESID 18 (G): C 172.700 172.700 172.673 0.027 RESID 18 (G): CA 44.900 44.900 43.964 0.936 RESID 18 (G): H 8.070 8.070 7.475 0.595 RESID 19 (M): N 117.400 117.400 120.199 -2.799 RESID 19 (M): HA 4.890 4.890 4.675 0.215 RESID 19 (M): C 176.000 176.000 174.882 1.118 RESID 19 (M): CA 53.700 53.700 53.994 -0.294 RESID 19 (M): CB 35.100 35.100 32.622 2.478 RESID 19 (M): H 7.820 7.820 8.276 -0.456 RESID 20 (F): N 120.100 120.100 120.625 -0.525 RESID 20 (F): HA 5.010 5.010 4.643 0.367 RESID 20 (F): C 174.200 174.200 174.690 -0.490 RESID 20 (F): CA 57.400 57.400 55.294 2.106 RESID 20 (F): CB 45.800 45.800 42.266 3.534 RESID 20 (F): H 9.370 9.370 8.801 0.569 RESID 21 (F): N 115.200 115.200 115.932 -0.732 RESID 21 (F): HA 5.630 5.630 5.337 0.293 RESID 21 (F): C 177.500 177.500 174.875 2.625 RESID 21 (F): CA 55.500 55.500 55.237 0.263 RESID 21 (F): CB 44.100 44.100 40.604 3.496 RESID 21 (F): H 9.600 9.600 8.466 1.134 RESID 22 (V): N 116.600 116.600 121.122 -4.522 RESID 22 (V): C 175.000 175.000 175.195 -0.195 RESID 22 (V): CA 62.700 62.700 62.078 0.622 RESID 22 (V): CB 32.800 32.800 32.598 0.202 RESID 22 (V): H 8.750 8.750 8.638 0.112 RESID 23 (L): N 126.500 126.500 128.159 -1.659 RESID 23 (L): HA 5.640 5.640 5.539 0.101 RESID 23 (L): C 176.200 176.200 175.538 0.662 RESID 23 (L): CA 51.800 51.800 53.406 -1.606 RESID 23 (L): CB 46.700 46.700 46.084 0.616 RESID 23 (L): H 9.530 9.530 8.682 0.848 RESID 24 (I): N 117.700 117.700 118.248 -0.548 RESID 24 (I): HA 5.690 5.690 5.485 0.205 RESID 24 (I): C 174.300 174.300 173.655 0.645 RESID 24 (I): CA 58.900 58.900 59.057 -0.157 RESID 24 (I): CB 43.600 43.600 42.958 0.642 RESID 24 (I): H 9.300 9.300 9.128 0.172 RESID 25 (N): N 122.500 122.500 124.103 -1.603 RESID 25 (N): HA 4.700 4.700 4.935 -0.235 RESID 25 (N): C 177.700 177.700 175.684 2.016 RESID 25 (N): CA 49.700 49.700 51.444 -1.744 RESID 25 (N): CB 37.600 37.600 40.407 -2.807 RESID 25 (N): H 7.300 7.300 8.787 -1.487 RESID 26 (D): N 118.100 118.100 124.252 -6.152 RESID 26 (D): HA 4.360 4.360 4.383 -0.023 RESID 26 (D): C 176.700 176.700 176.635 0.065 RESID 26 (D): CA 56.500 56.500 56.783 -0.283 RESID 26 (D): CB 39.900 39.900 40.902 -1.002 RESID 26 (D): H 8.340 8.340 8.948 -0.608 RESID 27 (E): N 117.600 117.600 118.071 -0.471 RESID 27 (E): HA 4.540 4.540 4.271 0.269 RESID 27 (E): C 175.100 175.100 175.613 -0.513 RESID 27 (E): CA 55.700 55.700 56.631 -0.931 RESID 27 (E): CB 29.500 29.500 28.442 1.058 RESID 27 (E): H 7.190 7.190 8.328 -1.138 RESID 28 (E): N 112.800 112.800 113.858 -1.058 RESID 28 (E): HA 3.590 3.590 3.982 -0.392 RESID 28 (E): C 175.200 175.200 175.012 0.188 RESID 28 (E): CA 57.800 57.800 57.207 0.593 RESID 28 (E): CB 26.500 26.500 27.706 -1.206 RESID 28 (E): H 8.050 8.050 8.086 -0.036 RESID 29 (Q): N 117.200 117.200 118.703 -1.503 RESID 29 (Q): HA 4.280 4.280 4.301 -0.021 RESID 29 (Q): C 174.600 174.600 175.594 -0.994 RESID 29 (Q): CA 54.900 54.900 54.553 0.347 RESID 29 (Q): CB 29.300 29.300 29.428 -0.128 RESID 29 (Q): H 7.840 7.840 7.530 0.310 RESID 30 (H): HA 6.060 6.060 5.504 0.556 RESID 30 (H): C 175.900 175.900 174.898 1.002 RESID 30 (H): CA 54.700 54.700 53.887 0.813 RESID 30 (H): CB 32.900 32.900 30.785 2.115 RESID 31 (S): N 113.100 113.100 116.410 -3.310 RESID 31 (S): HA 4.740 4.740 4.724 0.016 RESID 31 (S): C 173.200 173.200 172.631 0.569 RESID 31 (S): CA 57.400 57.400 57.360 0.040 RESID 31 (S): CB 66.600 66.600 65.586 1.014 RESID 31 (S): H 8.850 8.850 9.332 -0.482 RESID 32 (L): HA 5.360 5.360 5.009 0.351 RESID 32 (L): C 178.200 178.200 174.513 3.687 RESID 32 (L): CA 56.000 56.000 54.803 1.197 RESID 32 (L): CB 43.700 43.700 45.783 -2.083 RESID 33 (W): N 123.400 123.400 128.513 -5.113 RESID 33 (W): HA 5.300 5.300 4.886 0.414 RESID 33 (W): CA 54.100 54.100 53.993 0.107 RESID 33 (W): CB 35.500 35.500 33.307 2.193 RESID 33 (W): H 9.170 9.170 9.220 -0.050 RESID 34 (P): HA 3.810 3.810 4.600 -0.790 RESID 34 (P): C 177.400 177.400 177.596 -0.196 RESID 34 (P): CA 61.800 61.800 62.267 -0.468 RESID 34 (P): CB 32.000 32.000 33.419 -1.419 RESID 35 (T): N 107.700 107.700 115.318 -7.618 RESID 35 (T): HA 3.730 3.730 4.417 -0.687 RESID 35 (T): C 176.100 176.100 175.316 0.784 RESID 35 (T): CA 63.600 63.600 65.092 -1.492 RESID 35 (T): CB 68.200 68.200 68.272 -0.072 RESID 35 (T): H 7.260 7.260 8.127 -0.867 RESID 36 (F): N 114.500 114.500 119.098 -4.598 RESID 36 (F): HA 4.510 4.510 4.562 -0.052 RESID 36 (F): C 174.500 174.500 175.313 -0.813 RESID 36 (F): CA 56.900 56.900 58.512 -1.612 RESID 36 (F): CB 37.600 37.600 38.717 -1.117 RESID 36 (F): H 6.770 6.770 7.536 -0.766 RESID 37 (A): N 125.300 125.300 121.743 3.557 RESID 37 (A): HA 4.710 4.710 4.678 0.032 RESID 37 (A): C 177.300 177.300 175.412 1.888 RESID 37 (A): CA 50.200 50.200 50.991 -0.791 RESID 37 (A): CB 20.400 20.400 21.195 -0.795 RESID 37 (A): H 6.950 6.950 7.311 -0.361 RESID 38 (D): N 124.500 124.500 120.534 3.966 RESID 38 (D): HA 4.480 4.480 4.803 -0.323 RESID 38 (D): C 176.700 176.700 176.763 -0.063 RESID 38 (D): CA 55.000 55.000 53.423 1.577 RESID 38 (D): CB 40.400 40.400 42.509 -2.109 RESID 38 (D): H 8.870 8.870 8.619 0.251 RESID 39 (V): N 126.000 126.000 123.289 2.711 RESID 39 (V): HA 3.360 3.360 3.875 -0.515 RESID 39 (V): CA 61.100 61.100 61.972 -0.872 RESID 39 (V): CB 32.200 32.200 31.960 0.239 RESID 39 (V): H 8.650 8.650 8.396 0.254 RESID 40 (P): HA 4.250 4.250 4.316 -0.066 RESID 40 (P): C 175.800 175.800 176.396 -0.596 RESID 40 (P): CA 62.200 62.200 62.343 -0.143 RESID 40 (P): CB 31.700 31.700 31.607 0.093 RESID 41 (A): N 122.700 122.700 126.981 -4.281 RESID 41 (A): HA 4.180 4.180 4.015 0.165 RESID 41 (A): C 179.000 179.000 178.707 0.293 RESID 41 (A): CA 53.300 53.300 53.614 -0.314 RESID 41 (A): CB 18.300 18.300 18.923 -0.623 RESID 41 (A): H 8.280 8.280 8.510 -0.230 RESID 42 (G): N 109.800 109.800 111.708 -1.908 RESID 42 (G): C 173.800 173.800 173.589 0.211 RESID 42 (G): CA 44.700 44.700 44.770 -0.070 RESID 42 (G): H 8.770 8.770 8.298 0.472 RESID 43 (W): N 120.300 120.300 120.911 -0.611 RESID 43 (W): HA 4.950 4.950 5.089 -0.139 RESID 43 (W): C 174.900 174.900 175.721 -0.821 RESID 43 (W): CA 55.700 55.700 56.369 -0.669 RESID 43 (W): CB 32.000 32.000 31.197 0.803 RESID 43 (W): H 7.740 7.740 7.864 -0.124 RESID 44 (R): N 117.700 117.700 120.175 -2.475 RESID 44 (R): HA 4.720 4.720 4.845 -0.125 RESID 44 (R): C 174.900 174.900 174.855 0.045 RESID 44 (R): CA 53.900 53.900 54.709 -0.809 RESID 44 (R): CB 33.200 33.200 33.521 -0.321 RESID 44 (R): H 8.990 8.990 9.156 -0.166 RESID 45 (V): N 122.800 122.800 125.594 -2.794 RESID 45 (V): HA 3.980 3.980 4.252 -0.272 RESID 45 (V): C 177.600 177.600 176.536 1.064 RESID 45 (V): CA 63.700 63.700 63.239 0.461 RESID 45 (V): CB 32.100 32.100 31.800 0.300 RESID 45 (V): H 8.720 8.720 8.723 -0.003 RESID 46 (V): N 120.400 120.400 124.735 -4.335 RESID 46 (V): HA 4.680 4.680 4.246 0.434 RESID 46 (V): C 174.200 174.200 175.498 -1.298 RESID 46 (V): CA 60.500 60.500 63.288 -2.788 RESID 46 (V): CB 34.000 34.000 32.975 1.025 RESID 46 (V): H 9.060 9.060 8.766 0.294 RESID 47 (F): N 121.100 121.100 122.187 -1.087 RESID 47 (F): HA 4.450 4.450 4.682 -0.232 RESID 47 (F): CA 58.700 58.700 56.284 2.416 RESID 47 (F): CB 41.700 41.700 41.289 0.411 RESID 47 (F): H 7.680 7.680 8.260 -0.580 RESID 48 (G): N 112.600 112.600 113.050 -0.450 RESID 48 (G): C 174.700 174.700 173.842 0.858 RESID 48 (G): CA 42.000 42.000 44.698 -2.698 RESID 48 (G): H 7.380 7.380 8.411 -1.031 RESID 49 (E): N 120.600 120.600 118.385 2.215 RESID 49 (E): HA 4.230 4.230 4.271 -0.041 RESID 49 (E): C 174.900 174.900 175.787 -0.887 RESID 49 (E): CA 56.300 56.300 57.330 -1.030 RESID 49 (E): CB 31.200 31.200 29.020 2.180 RESID 49 (E): H 8.510 8.510 8.410 0.100 RESID 50 (A): N 126.600 126.600 127.702 -1.102 RESID 50 (A): HA 4.640 4.640 4.698 -0.058 RESID 50 (A): C 175.100 175.100 175.688 -0.588 RESID 50 (A): CA 51.400 51.400 50.739 0.661 RESID 50 (A): CB 23.200 23.200 22.622 0.578 RESID 50 (A): H 9.440 9.440 8.561 0.879 RESID 51 (S): N 115.100 115.100 115.716 -0.616 RESID 51 (S): HA 4.740 4.740 4.082 0.658 RESID 51 (S): C 175.000 175.000 175.631 -0.631 RESID 51 (S): CA 58.100 58.100 58.535 -0.435 RESID 51 (S): CB 64.700 64.700 63.604 1.096 RESID 51 (S): H 8.950 8.950 8.764 0.186 RESID 52 (R): N 123.500 123.500 126.707 -3.207 RESID 52 (R): HA 3.410 3.410 3.912 -0.502 RESID 52 (R): C 178.200 178.200 177.645 0.555 RESID 52 (R): CA 61.000 61.000 59.487 1.513 RESID 52 (R): CB 29.900 29.900 29.833 0.067 RESID 52 (R): H 9.540 9.540 7.985 1.555 RESID 53 (A): N 118.000 118.000 119.641 -1.641 RESID 53 (A): HA 4.030 4.030 4.074 -0.044 RESID 53 (A): C 181.000 181.000 179.734 1.266 RESID 53 (A): CA 55.300 55.300 55.162 0.138 RESID 53 (A): CB 18.100 18.100 17.880 0.220 RESID 53 (A): H 8.770 8.770 8.613 0.157 RESID 54 (S): N 115.300 115.300 114.802 0.498 RESID 54 (S): HA 4.350 4.350 4.114 0.236 RESID 54 (S): C 177.500 177.500 176.620 0.880 RESID 54 (S): CA 61.900 61.900 62.016 -0.116 RESID 54 (S): CB 63.100 63.100 62.805 0.295 RESID 54 (S): H 8.140 8.140 7.855 0.285 RESID 55 (C): N 121.900 121.900 120.771 1.129 RESID 55 (C): HA 4.160 4.160 3.780 0.380 RESID 55 (C): C 176.300 176.300 176.629 -0.329 RESID 55 (C): CA 64.300 64.300 64.225 0.076 RESID 55 (C): CB 27.000 27.000 26.615 0.385 RESID 55 (C): H 8.430 8.430 8.156 0.274 RESID 56 (V): N 121.100 121.100 120.059 1.041 RESID 56 (V): HA 3.490 3.490 3.590 -0.100 RESID 56 (V): C 177.800 177.800 177.851 -0.051 RESID 56 (V): CA 67.000 67.000 67.261 -0.261 RESID 56 (V): CB 31.600 31.600 31.408 0.192 RESID 56 (V): H 8.750 8.750 8.571 0.179 RESID 57 (E): N 119.200 119.200 120.911 -1.711 RESID 57 (E): HA 4.070 4.070 3.858 0.212 RESID 57 (E): C 177.900 177.900 178.485 -0.585 RESID 57 (E): CA 59.300 59.300 59.800 -0.500 RESID 57 (E): CB 29.500 29.500 29.616 -0.116 RESID 57 (E): H 7.780 7.780 8.267 -0.487 RESID 58 (Y): N 119.400 119.400 120.412 -1.012 RESID 58 (Y): HA 3.890 3.890 4.164 -0.274 RESID 58 (Y): CA 62.200 62.200 61.932 0.268 RESID 58 (Y): CB 37.200 37.200 38.734 -1.534 RESID 58 (Y): H 7.700 7.700 8.114 -0.414 RESID 59 (V): N 121.500 121.500 119.295 2.205 RESID 59 (V): HA 3.360 3.360 3.647 -0.287 RESID 59 (V): C 176.300 176.300 177.095 -0.795 RESID 59 (V): CA 67.400 67.400 67.201 0.199 RESID 59 (V): CB 31.400 31.400 31.760 -0.360 RESID 59 (V): H 8.380 8.380 8.251 0.129 RESID 60 (D): N 120.000 120.000 117.317 2.683 RESID 60 (D): HA 4.410 4.410 2.836 1.574 RESID 60 (D): C 178.300 178.300 178.680 -0.380 RESID 60 (D): CA 57.100 57.100 56.441 0.659 RESID 60 (D): CB 40.600 40.600 40.650 -0.050 RESID 60 (D): H 8.580 8.580 7.836 0.744 RESID 61 (Q): N 114.500 114.500 117.536 -3.036 RESID 61 (Q): HA 4.010 4.010 3.904 0.106 RESID 61 (Q): C 176.700 176.700 177.725 -1.025 RESID 61 (Q): CA 56.700 56.700 58.062 -1.362 RESID 61 (Q): CB 28.800 28.800 28.542 0.258 RESID 61 (Q): H 7.810 7.810 7.904 -0.094 RESID 62 (H): N 115.100 115.100 118.799 -3.699 RESID 62 (H): HA 4.380 4.380 4.530 -0.150 RESID 62 (H): CA 57.300 57.300 56.097 1.203 RESID 62 (H): CB 29.000 29.000 29.754 -0.754 RESID 62 (H): H 7.730 7.730 7.675 0.055 RESID 63 (W): N 121.500 121.500 120.351 1.149 RESID 63 (W): CA 58.800 58.800 59.015 -0.215 RESID 63 (W): CB 29.700 29.700 29.188 0.512 RESID 63 (W): H 8.180 8.180 7.474 0.706 RESID 64 (T): N 114.900 114.900 108.516 6.384 RESID 64 (T): HA 4.180 4.180 3.944 0.236 RESID 64 (T): CA 62.100 62.100 64.156 -2.055 RESID 64 (T): CB 69.500 69.500 67.581 1.919 RESID 64 (T): H 7.940 7.940 8.300 -0.360 RESID 65 (D): N 122.900 122.900 121.269 1.631 RESID 65 (D): CA 54.400 54.400 53.533 0.867 RESID 65 (D): CB 41.100 41.100 42.099 -0.999 RESID 65 (D): H 8.340 8.340 8.143 0.197 RESID 66 (I): N 122.200 122.200 121.553 0.647 RESID 66 (I): HA 4.160 4.160 4.108 0.052 RESID 66 (I): CA 61.100 61.100 60.808 0.292 RESID 66 (I): CB 38.500 38.500 38.559 -0.058 RESID 66 (I): H 8.250 8.250 8.126 0.124 RESID 67 (R): N 124.000 124.000 126.224 -2.224 RESID 67 (R): CA 53.900 53.900 57.198 -3.298 RESID 67 (R): CB 30.000 30.000 28.201 1.799 RESID 67 (R): H 8.490 8.490 8.352 0.138 RESID 68 (P): HA 4.440 4.440 4.358 0.082 RESID 68 (P): CA 63.100 63.100 63.268 -0.168 RESID 68 (P): CB 32.100 32.100 31.935 0.165 RESID 69 (K): HA 4.330 4.330 4.046 0.284 RESID 69 (K): C 175.900 175.900 177.356 -1.456 RESID 69 (K): CA 56.300 56.300 57.546 -1.246 RESID 69 (K): CB 33.000 33.000 32.219 0.780 RESID 69 (K): H 8.270 8.270 8.472 -0.202 RESID 70 (S): N 122.300 122.300 112.783 9.517 RESID 70 (S): HA 4.580 4.580 4.268 0.312 RESID 70 (S): CA 59.900 59.900 58.512 1.388 RESID 70 (S): CB 65.100 65.100 62.292 2.808 RESID 70 (S): H 8.140 8.140 7.785 0.355 RESID 75 (L): HA 4.320 4.320 4.529 -0.209 RESID 75 (L): CA 55.400 55.400 55.156 0.244 RESID 75 (L): CB 42.100 42.100 42.751 -0.651 RESID 76 (A): N 124.000 124.000 126.191 -2.191 RESID 76 (A): HA 4.330 4.330 4.543 -0.213 RESID 76 (A): CA 52.700 52.700 51.861 0.839 RESID 76 (A): CB 19.000 19.000 20.651 -1.651 RESID 76 (A): H 8.200 8.200 8.142 0.058 RESID 77 (S): N 114.100 114.100 116.102 -2.002 RESID 77 (S): HA 4.450 4.450 4.433 0.017 RESID 77 (S): CA 58.200 58.200 58.454 -0.254 RESID 77 (S): CB 63.900 63.900 63.915 -0.015 RESID 77 (S): H 8.210 8.210 8.822 -0.612 RESID 78 (G): N 110.500 110.500 111.302 -0.802 RESID 78 (G): CA 45.400 45.400 45.207 0.193 RESID 78 (G): H 8.390 8.390 8.074 0.316 RESID 79 (Q): N 119.600 119.600 118.667 0.933 RESID 79 (Q): CA 55.600 55.600 55.608 -0.008 RESID 79 (Q): CB 29.600 29.600 29.257 0.343 RESID 79 (Q): H 8.250 8.250 7.966 0.284 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.046 ----- ----- RESID 10 (D): 0.116 -0.170 0.926 1.098 -0.715 0.510 RESID 11 (N): -2.963 0.019 ----- -0.838 -0.595 -0.021 RESID 12 (P): ----- -0.580 1.713 1.217 0.703 ----- RESID 13 (F): 0.845 0.058 0.753 -0.220 -0.305 0.469 RESID 14 (D): 2.065 0.032 0.258 0.263 -0.548 0.551 RESID 15 (D): 0.281 0.005 -0.906 -1.234 -0.853 -0.267 RESID 16 (E): 0.777 0.248 -0.660 -1.597 0.536 -0.241 RESID 17 (D): 1.563 0.404 -0.687 -0.101 1.232 0.178 RESID 18 (G): -0.422 ----- 0.027 0.936 ----- 0.595 RESID 19 (M): -2.799 0.215 1.118 -0.294 2.478 -0.456 RESID 20 (F): -0.525 0.367 -0.490 2.106 3.534 0.569 RESID 21 (F): -0.732 0.293 2.625 0.263 3.496 1.134 RESID 22 (V): -4.522 ----- -0.195 0.622 0.202 0.112 RESID 23 (L): -1.659 0.101 0.662 -1.606 0.616 0.848 RESID 24 (I): -0.548 0.205 0.645 -0.157 0.642 0.172 RESID 25 (N): -1.603 -0.235 2.016 -1.744 -2.807 -1.487 RESID 26 (D): -6.152 -0.023 0.065 -0.283 -1.002 -0.608 RESID 27 (E): -0.471 0.269 -0.513 -0.931 1.058 -1.138 RESID 28 (E): -1.058 -0.392 0.188 0.593 -1.206 -0.036 RESID 29 (Q): -1.503 -0.021 -0.994 0.347 -0.128 0.310 RESID 30 (H): ----- 0.556 1.002 0.813 2.115 ----- RESID 31 (S): -3.310 0.016 0.569 0.040 1.014 -0.482 RESID 32 (L): ----- 0.351 3.687 1.197 -2.083 ----- RESID 33 (W): -5.113 0.414 ----- 0.107 2.193 -0.050 RESID 34 (P): ----- -0.790 -0.196 -0.468 -1.419 ----- RESID 35 (T): -7.618 -0.687 0.784 -1.492 -0.072 -0.867 RESID 36 (F): -4.598 -0.052 -0.813 -1.612 -1.117 -0.766 RESID 37 (A): 3.557 0.032 1.888 -0.791 -0.795 -0.361 RESID 38 (D): 3.966 -0.323 -0.063 1.577 -2.109 0.251 RESID 39 (V): 2.711 -0.515 ----- -0.872 0.239 0.254 RESID 40 (P): ----- -0.066 -0.596 -0.143 0.093 ----- RESID 41 (A): -4.281 0.165 0.293 -0.314 -0.623 -0.230 RESID 42 (G): -1.908 ----- 0.211 -0.070 ----- 0.472 RESID 43 (W): -0.611 -0.139 -0.821 -0.669 0.803 -0.124 RESID 44 (R): -2.475 -0.125 0.045 -0.809 -0.321 -0.166 RESID 45 (V): -2.794 -0.272 1.064 0.461 0.300 -0.003 RESID 46 (V): -4.335 0.434 -1.298 -2.788 1.025 0.294 RESID 47 (F): -1.087 -0.232 ----- 2.416 0.411 -0.580 RESID 48 (G): -0.450 ----- 0.858 -2.698 ----- -1.031 RESID 49 (E): 2.215 -0.041 -0.887 -1.030 2.180 0.100 RESID 50 (A): -1.102 -0.058 -0.588 0.661 0.578 0.879 RESID 51 (S): -0.616 0.658 -0.631 -0.435 1.096 0.186 RESID 52 (R): -3.207 -0.502 0.555 1.513 0.067 1.555 RESID 53 (A): -1.641 -0.044 1.266 0.138 0.220 0.157 RESID 54 (S): 0.498 0.236 0.880 -0.116 0.295 0.285 RESID 55 (C): 1.129 0.380 -0.329 0.076 0.385 0.274 RESID 56 (V): 1.041 -0.100 -0.051 -0.261 0.192 0.179 RESID 57 (E): -1.711 0.212 -0.585 -0.500 -0.116 -0.487 RESID 58 (Y): -1.012 -0.274 ----- 0.268 -1.534 -0.414 RESID 59 (V): 2.205 -0.287 -0.795 0.199 -0.360 0.129 RESID 60 (D): 2.683 1.574 -0.380 0.659 -0.050 0.744 RESID 61 (Q): -3.036 0.106 -1.025 -1.362 0.258 -0.094 RESID 62 (H): -3.699 -0.150 ----- 1.203 -0.754 0.055 RESID 63 (W): 1.149 ----- ----- -0.215 0.512 0.706 RESID 64 (T): 6.384 0.236 ----- -2.055 1.919 -0.360 RESID 65 (D): 1.631 ----- ----- 0.867 -0.999 0.197 RESID 66 (I): 0.647 0.052 ----- 0.292 -0.058 0.124 RESID 67 (R): -2.224 ----- ----- -3.298 1.799 0.138 RESID 68 (P): ----- 0.082 ----- -0.168 0.165 ----- RESID 69 (K): ----- 0.284 -1.456 -1.246 0.780 -0.202 RESID 70 (S): 9.517 0.312 ----- 1.388 2.808 0.355 RESID 75 (L): ----- -0.209 ----- 0.244 -0.651 ----- RESID 76 (A): -2.191 -0.213 ----- 0.839 -1.651 0.058 RESID 77 (S): -2.002 0.017 ----- -0.254 -0.015 -0.612 RESID 78 (G): -0.802 ----- ----- 0.193 ----- 0.316 RESID 79 (Q): 0.933 ----- ----- -0.008 0.343 0.284 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 58 Average Difference: 0.705 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 66 Average Difference: -0.009 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 48 Average Difference: -0.190 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 68 Average Difference: 0.128 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 63 Average Difference: -0.238 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 59 Average Difference: -0.040 +/- 0.546 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.288 0.172 RESID 2 (P): CA 63.400 63.400 63.289 0.111 RESID 2 (P): CB 32.100 32.100 31.500 0.600 RESID 3 (G): CA 45.100 45.100 44.787 0.313 RESID 10 (D): N 121.500 121.500 125.551 -4.051 RESID 10 (D): HA 4.600 4.600 4.472 0.128 RESID 10 (D): C 175.300 175.300 175.074 0.226 RESID 10 (D): CA 54.500 54.500 55.550 -1.050 RESID 10 (D): CB 40.900 40.900 40.616 0.284 RESID 10 (D): H 8.420 8.420 8.025 0.395 RESID 11 (N): N 118.400 118.400 123.116 -4.716 RESID 11 (N): HA 4.950 4.950 5.019 -0.069 RESID 11 (N): CA 50.800 50.800 50.894 -0.094 RESID 11 (N): CB 39.100 39.100 39.183 -0.083 RESID 11 (N): H 8.270 8.270 8.253 0.017 RESID 12 (P): HA 4.380 4.380 4.135 0.245 RESID 12 (P): C 177.100 177.100 177.311 -0.211 RESID 12 (P): CA 63.700 63.700 64.520 -0.820 RESID 12 (P): CB 31.900 31.900 31.382 0.518 RESID 13 (F): N 117.500 117.500 113.725 3.775 RESID 13 (F): HA 4.500 4.500 4.209 0.291 RESID 13 (F): C 175.700 175.700 174.806 0.894 RESID 13 (F): CA 58.300 58.300 57.850 0.450 RESID 13 (F): CB 38.700 38.700 38.069 0.631 RESID 13 (F): H 8.120 8.120 7.712 0.408 RESID 14 (D): N 120.000 120.000 117.647 2.353 RESID 14 (D): HA 4.620 4.620 4.614 0.006 RESID 14 (D): C 175.800 175.800 175.876 -0.076 RESID 14 (D): CA 54.400 54.400 53.897 0.503 RESID 14 (D): CB 41.400 41.400 42.027 -0.627 RESID 14 (D): H 8.010 8.010 7.564 0.446 RESID 15 (D): N 119.900 119.900 121.498 -1.598 RESID 15 (D): HA 4.610 4.610 4.546 0.064 RESID 15 (D): C 176.700 176.700 176.352 0.348 RESID 15 (D): CA 54.500 54.500 55.202 -0.702 RESID 15 (D): CB 41.200 41.200 42.216 -1.016 RESID 15 (D): H 7.900 7.900 7.542 0.358 RESID 16 (E): N 122.700 122.700 122.460 0.240 RESID 16 (E): HA 4.230 4.230 4.188 0.042 RESID 16 (E): C 176.600 176.600 176.754 -0.154 RESID 16 (E): CA 57.400 57.400 57.854 -0.454 RESID 16 (E): CB 30.100 30.100 29.707 0.393 RESID 16 (E): H 8.610 8.610 8.541 0.069 RESID 17 (D): N 119.500 119.500 121.118 -1.618 RESID 17 (D): HA 4.850 4.850 4.537 0.313 RESID 17 (D): C 176.300 176.300 176.722 -0.422 RESID 17 (D): CA 54.300 54.300 55.021 -0.721 RESID 17 (D): CB 41.600 41.600 41.393 0.207 RESID 17 (D): H 8.490 8.490 8.412 0.078 RESID 18 (G): N 107.700 107.700 107.618 0.082 RESID 18 (G): C 172.700 172.700 173.507 -0.807 RESID 18 (G): CA 44.900 44.900 44.420 0.479 RESID 18 (G): H 8.070 8.070 7.515 0.555 RESID 19 (M): N 117.400 117.400 122.485 -5.085 RESID 19 (M): HA 4.890 4.890 4.307 0.583 RESID 19 (M): C 176.000 176.000 174.864 1.136 RESID 19 (M): CA 53.700 53.700 53.385 0.315 RESID 19 (M): CB 35.100 35.100 31.807 3.293 RESID 19 (M): H 7.820 7.820 8.238 -0.417 RESID 20 (F): N 120.100 120.100 120.669 -0.569 RESID 20 (F): HA 5.010 5.010 4.505 0.505 RESID 20 (F): C 174.200 174.200 174.796 -0.596 RESID 20 (F): CA 57.400 57.400 55.290 2.110 RESID 20 (F): CB 45.800 45.800 41.956 3.844 RESID 20 (F): H 9.370 9.370 8.662 0.708 RESID 21 (F): N 115.200 115.200 116.295 -1.095 RESID 21 (F): HA 5.630 5.630 5.042 0.588 RESID 21 (F): C 177.500 177.500 174.530 2.970 RESID 21 (F): CA 55.500 55.500 55.277 0.223 RESID 21 (F): CB 44.100 44.100 40.510 3.590 RESID 21 (F): H 9.600 9.600 8.516 1.084 RESID 22 (V): N 116.600 116.600 120.308 -3.708 RESID 22 (V): C 175.000 175.000 175.267 -0.267 RESID 22 (V): CA 62.700 62.700 61.720 0.980 RESID 22 (V): CB 32.800 32.800 32.595 0.205 RESID 22 (V): H 8.750 8.750 8.647 0.103 RESID 23 (L): N 126.500 126.500 126.795 -0.295 RESID 23 (L): HA 5.640 5.640 5.578 0.062 RESID 23 (L): C 176.200 176.200 175.795 0.405 RESID 23 (L): CA 51.800 51.800 52.893 -1.093 RESID 23 (L): CB 46.700 46.700 45.599 1.101 RESID 23 (L): H 9.530 9.530 8.736 0.794 RESID 24 (I): N 117.700 117.700 117.672 0.028 RESID 24 (I): HA 5.690 5.690 5.364 0.326 RESID 24 (I): C 174.300 174.300 173.551 0.749 RESID 24 (I): CA 58.900 58.900 59.365 -0.465 RESID 24 (I): CB 43.600 43.600 42.497 1.103 RESID 24 (I): H 9.300 9.300 8.873 0.427 RESID 25 (N): N 122.500 122.500 123.648 -1.148 RESID 25 (N): HA 4.700 4.700 5.141 -0.441 RESID 25 (N): C 177.700 177.700 176.544 1.156 RESID 25 (N): CA 49.700 49.700 51.091 -1.391 RESID 25 (N): CB 37.600 37.600 40.923 -3.323 RESID 25 (N): H 7.300 7.300 8.559 -1.259 RESID 26 (D): N 118.100 118.100 123.494 -5.394 RESID 26 (D): HA 4.360 4.360 4.336 0.024 RESID 26 (D): C 176.700 176.700 177.403 -0.703 RESID 26 (D): CA 56.500 56.500 57.225 -0.725 RESID 26 (D): CB 39.900 39.900 40.660 -0.760 RESID 26 (D): H 8.340 8.340 8.875 -0.535 RESID 27 (E): N 117.600 117.600 117.614 -0.014 RESID 27 (E): HA 4.540 4.540 4.386 0.154 RESID 27 (E): C 175.100 175.100 175.568 -0.468 RESID 27 (E): CA 55.700 55.700 55.482 0.218 RESID 27 (E): CB 29.500 29.500 28.475 1.025 RESID 27 (E): H 7.190 7.190 7.822 -0.632 RESID 28 (E): N 112.800 112.800 114.336 -1.536 RESID 28 (E): HA 3.590 3.590 3.946 -0.356 RESID 28 (E): C 175.200 175.200 175.313 -0.113 RESID 28 (E): CA 57.800 57.800 57.206 0.594 RESID 28 (E): CB 26.500 26.500 27.233 -0.733 RESID 28 (E): H 8.050 8.050 7.514 0.536 RESID 29 (Q): N 117.200 117.200 117.671 -0.471 RESID 29 (Q): HA 4.280 4.280 4.333 -0.053 RESID 29 (Q): C 174.600 174.600 175.355 -0.755 RESID 29 (Q): CA 54.900 54.900 55.056 -0.156 RESID 29 (Q): CB 29.300 29.300 29.931 -0.631 RESID 29 (Q): H 7.840 7.840 7.628 0.212 RESID 30 (H): HA 6.060 6.060 5.747 0.313 RESID 30 (H): C 175.900 175.900 174.936 0.964 RESID 30 (H): CA 54.700 54.700 54.279 0.421 RESID 30 (H): CB 32.900 32.900 31.408 1.492 RESID 31 (S): N 113.100 113.100 115.459 -2.359 RESID 31 (S): HA 4.740 4.740 4.670 0.070 RESID 31 (S): C 173.200 173.200 172.503 0.697 RESID 31 (S): CA 57.400 57.400 57.574 -0.173 RESID 31 (S): CB 66.600 66.600 65.322 1.278 RESID 31 (S): H 8.850 8.850 8.979 -0.129 RESID 32 (L): HA 5.360 5.360 4.885 0.475 RESID 32 (L): C 178.200 178.200 175.405 2.795 RESID 32 (L): CA 56.000 56.000 54.449 1.551 RESID 32 (L): CB 43.700 43.700 45.313 -1.613 RESID 33 (W): N 123.400 123.400 128.185 -4.785 RESID 33 (W): HA 5.300 5.300 4.927 0.373 RESID 33 (W): CA 54.100 54.100 54.299 -0.199 RESID 33 (W): CB 35.500 35.500 33.511 1.989 RESID 33 (W): H 9.170 9.170 9.216 -0.046 RESID 34 (P): HA 3.810 3.810 4.582 -0.772 RESID 34 (P): C 177.400 177.400 177.569 -0.169 RESID 34 (P): CA 61.800 61.800 62.190 -0.390 RESID 34 (P): CB 32.000 32.000 33.709 -1.709 RESID 35 (T): N 107.700 107.700 114.974 -7.274 RESID 35 (T): HA 3.730 3.730 4.291 -0.561 RESID 35 (T): C 176.100 176.100 175.248 0.852 RESID 35 (T): CA 63.600 63.600 65.124 -1.524 RESID 35 (T): CB 68.200 68.200 68.230 -0.030 RESID 35 (T): H 7.260 7.260 8.047 -0.787 RESID 36 (F): N 114.500 114.500 118.305 -3.805 RESID 36 (F): HA 4.510 4.510 4.537 -0.027 RESID 36 (F): C 174.500 174.500 175.238 -0.738 RESID 36 (F): CA 56.900 56.900 57.961 -1.061 RESID 36 (F): CB 37.600 37.600 38.698 -1.098 RESID 36 (F): H 6.770 6.770 7.546 -0.776 RESID 37 (A): N 125.300 125.300 121.582 3.718 RESID 37 (A): HA 4.710 4.710 4.610 0.100 RESID 37 (A): C 177.300 177.300 175.802 1.498 RESID 37 (A): CA 50.200 50.200 51.096 -0.895 RESID 37 (A): CB 20.400 20.400 20.986 -0.586 RESID 37 (A): H 6.950 6.950 7.448 -0.498 RESID 38 (D): N 124.500 124.500 121.421 3.079 RESID 38 (D): HA 4.480 4.480 4.823 -0.343 RESID 38 (D): C 176.700 176.700 176.396 0.304 RESID 38 (D): CA 55.000 55.000 53.893 1.107 RESID 38 (D): CB 40.400 40.400 41.964 -1.564 RESID 38 (D): H 8.870 8.870 8.675 0.195 RESID 39 (V): N 126.000 126.000 124.218 1.782 RESID 39 (V): HA 3.360 3.360 3.662 -0.302 RESID 39 (V): CA 61.100 61.100 61.209 -0.109 RESID 39 (V): CB 32.200 32.200 31.186 1.014 RESID 39 (V): H 8.650 8.650 8.564 0.086 RESID 40 (P): HA 4.250 4.250 4.457 -0.207 RESID 40 (P): C 175.800 175.800 176.105 -0.305 RESID 40 (P): CA 62.200 62.200 62.537 -0.337 RESID 40 (P): CB 31.700 31.700 32.027 -0.327 RESID 41 (A): N 122.700 122.700 126.065 -3.365 RESID 41 (A): HA 4.180 4.180 4.069 0.111 RESID 41 (A): C 179.000 179.000 178.609 0.391 RESID 41 (A): CA 53.300 53.300 53.496 -0.196 RESID 41 (A): CB 18.300 18.300 18.913 -0.613 RESID 41 (A): H 8.280 8.280 8.486 -0.206 RESID 42 (G): N 109.800 109.800 111.360 -1.560 RESID 42 (G): C 173.800 173.800 173.399 0.401 RESID 42 (G): CA 44.700 44.700 44.831 -0.131 RESID 42 (G): H 8.770 8.770 8.279 0.491 RESID 43 (W): N 120.300 120.300 122.085 -1.785 RESID 43 (W): HA 4.950 4.950 5.259 -0.309 RESID 43 (W): C 174.900 174.900 175.786 -0.886 RESID 43 (W): CA 55.700 55.700 55.667 0.033 RESID 43 (W): CB 32.000 32.000 29.863 2.137 RESID 43 (W): H 7.740 7.740 7.851 -0.111 RESID 44 (R): N 117.700 117.700 123.147 -5.447 RESID 44 (R): HA 4.720 4.720 4.586 0.134 RESID 44 (R): C 174.900 174.900 175.195 -0.295 RESID 44 (R): CA 53.900 53.900 54.929 -1.029 RESID 44 (R): CB 33.200 33.200 31.773 1.427 RESID 44 (R): H 8.990 8.990 8.703 0.287 RESID 45 (V): N 122.800 122.800 123.276 -0.476 RESID 45 (V): HA 3.980 3.980 4.008 -0.028 RESID 45 (V): C 177.600 177.600 176.518 1.082 RESID 45 (V): CA 63.700 63.700 63.676 0.024 RESID 45 (V): CB 32.100 32.100 32.149 -0.049 RESID 45 (V): H 8.720 8.720 8.368 0.352 RESID 46 (V): N 120.400 120.400 124.361 -3.961 RESID 46 (V): HA 4.680 4.680 4.375 0.305 RESID 46 (V): C 174.200 174.200 174.758 -0.558 RESID 46 (V): CA 60.500 60.500 62.587 -2.087 RESID 46 (V): CB 34.000 34.000 34.073 -0.073 RESID 46 (V): H 9.060 9.060 9.023 0.037 RESID 47 (F): N 121.100 121.100 122.084 -0.984 RESID 47 (F): HA 4.450 4.450 4.670 -0.220 RESID 47 (F): CA 58.700 58.700 55.431 3.269 RESID 47 (F): CB 41.700 41.700 41.150 0.550 RESID 47 (F): H 7.680 7.680 8.244 -0.564 RESID 48 (G): N 112.600 112.600 113.066 -0.466 RESID 48 (G): C 174.700 174.700 173.620 1.080 RESID 48 (G): CA 42.000 42.000 44.307 -2.307 RESID 48 (G): H 7.380 7.380 8.573 -1.193 RESID 49 (E): N 120.600 120.600 118.671 1.929 RESID 49 (E): HA 4.230 4.230 4.167 0.063 RESID 49 (E): C 174.900 174.900 175.129 -0.229 RESID 49 (E): CA 56.300 56.300 57.415 -1.115 RESID 49 (E): CB 31.200 31.200 28.654 2.546 RESID 49 (E): H 8.510 8.510 8.539 -0.029 RESID 50 (A): N 126.600 126.600 127.724 -1.124 RESID 50 (A): HA 4.640 4.640 4.497 0.143 RESID 50 (A): C 175.100 175.100 175.845 -0.745 RESID 50 (A): CA 51.400 51.400 50.159 1.241 RESID 50 (A): CB 23.200 23.200 22.691 0.509 RESID 50 (A): H 9.440 9.440 8.621 0.819 RESID 51 (S): N 115.100 115.100 114.599 0.501 RESID 51 (S): HA 4.740 4.740 4.004 0.736 RESID 51 (S): C 175.000 175.000 176.269 -1.269 RESID 51 (S): CA 58.100 58.100 58.304 -0.204 RESID 51 (S): CB 64.700 64.700 63.933 0.767 RESID 51 (S): H 8.950 8.950 8.615 0.335 RESID 52 (R): N 123.500 123.500 129.123 -5.623 RESID 52 (R): HA 3.410 3.410 4.014 -0.604 RESID 52 (R): C 178.200 178.200 177.746 0.454 RESID 52 (R): CA 61.000 61.000 59.453 1.547 RESID 52 (R): CB 29.900 29.900 30.072 -0.172 RESID 52 (R): H 9.540 9.540 8.004 1.536 RESID 53 (A): N 118.000 118.000 120.116 -2.116 RESID 53 (A): HA 4.030 4.030 4.142 -0.112 RESID 53 (A): C 181.000 181.000 180.142 0.858 RESID 53 (A): CA 55.300 55.300 55.239 0.061 RESID 53 (A): CB 18.100 18.100 17.782 0.318 RESID 53 (A): H 8.770 8.770 8.179 0.591 RESID 54 (S): N 115.300 115.300 115.068 0.232 RESID 54 (S): HA 4.350 4.350 4.394 -0.044 RESID 54 (S): C 177.500 177.500 176.986 0.514 RESID 54 (S): CA 61.900 61.900 61.707 0.193 RESID 54 (S): CB 63.100 63.100 62.670 0.430 RESID 54 (S): H 8.140 8.140 7.818 0.322 RESID 55 (C): N 121.900 121.900 120.512 1.388 RESID 55 (C): HA 4.160 4.160 4.214 -0.054 RESID 55 (C): C 176.300 176.300 176.780 -0.480 RESID 55 (C): CA 64.300 64.300 63.960 0.340 RESID 55 (C): CB 27.000 27.000 26.983 0.017 RESID 55 (C): H 8.430 8.430 7.969 0.461 RESID 56 (V): N 121.100 121.100 120.722 0.378 RESID 56 (V): HA 3.490 3.490 3.694 -0.204 RESID 56 (V): C 177.800 177.800 178.486 -0.686 RESID 56 (V): CA 67.000 67.000 66.918 0.082 RESID 56 (V): CB 31.600 31.600 30.976 0.624 RESID 56 (V): H 8.750 8.750 8.846 -0.096 RESID 57 (E): N 119.200 119.200 121.021 -1.821 RESID 57 (E): HA 4.070 4.070 4.068 0.002 RESID 57 (E): C 177.900 177.900 178.598 -0.698 RESID 57 (E): CA 59.300 59.300 59.470 -0.170 RESID 57 (E): CB 29.500 29.500 29.291 0.209 RESID 57 (E): H 7.780 7.780 8.390 -0.610 RESID 58 (Y): N 119.400 119.400 120.530 -1.130 RESID 58 (Y): HA 3.890 3.890 4.131 -0.241 RESID 58 (Y): CA 62.200 62.200 62.052 0.148 RESID 58 (Y): CB 37.200 37.200 38.749 -1.550 RESID 58 (Y): H 7.700 7.700 8.264 -0.564 RESID 59 (V): N 121.500 121.500 117.922 3.578 RESID 59 (V): HA 3.360 3.360 3.487 -0.127 RESID 59 (V): C 176.300 176.300 176.860 -0.560 RESID 59 (V): CA 67.400 67.400 66.542 0.858 RESID 59 (V): CB 31.400 31.400 31.705 -0.305 RESID 59 (V): H 8.380 8.380 8.421 -0.041 RESID 60 (D): N 120.000 120.000 117.527 2.473 RESID 60 (D): HA 4.410 4.410 4.301 0.109 RESID 60 (D): C 178.300 178.300 179.030 -0.730 RESID 60 (D): CA 57.100 57.100 57.057 0.043 RESID 60 (D): CB 40.600 40.600 41.344 -0.744 RESID 60 (D): H 8.580 8.580 7.911 0.669 RESID 61 (Q): N 114.500 114.500 116.899 -2.399 RESID 61 (Q): HA 4.010 4.010 4.167 -0.157 RESID 61 (Q): C 176.700 176.700 178.240 -1.540 RESID 61 (Q): CA 56.700 56.700 57.582 -0.882 RESID 61 (Q): CB 28.800 28.800 28.229 0.571 RESID 61 (Q): H 7.810 7.810 8.167 -0.357 RESID 62 (H): N 115.100 115.100 117.783 -2.683 RESID 62 (H): HA 4.380 4.380 4.469 -0.089 RESID 62 (H): CA 57.300 57.300 55.487 1.813 RESID 62 (H): CB 29.000 29.000 28.808 0.192 RESID 62 (H): H 7.730 7.730 7.483 0.247 RESID 63 (W): N 121.500 121.500 121.342 0.158 RESID 63 (W): CA 58.800 58.800 60.637 -1.837 RESID 63 (W): CB 29.700 29.700 29.515 0.185 RESID 63 (W): H 8.180 8.180 7.794 0.386 RESID 64 (T): N 114.900 114.900 107.519 7.381 RESID 64 (T): HA 4.180 4.180 4.346 -0.166 RESID 64 (T): CA 62.100 62.100 62.395 -0.296 RESID 64 (T): CB 69.500 69.500 68.935 0.565 RESID 64 (T): H 7.940 7.940 7.907 0.033 RESID 65 (D): N 122.900 122.900 123.494 -0.594 RESID 65 (D): CA 54.400 54.400 54.471 -0.071 RESID 65 (D): CB 41.100 41.100 39.619 1.481 RESID 65 (D): H 8.340 8.340 7.727 0.613 RESID 66 (I): N 122.200 122.200 122.522 -0.322 RESID 66 (I): HA 4.160 4.160 4.673 -0.513 RESID 66 (I): CA 61.100 61.100 60.186 0.914 RESID 66 (I): CB 38.500 38.500 41.713 -3.213 RESID 66 (I): H 8.250 8.250 8.035 0.215 RESID 67 (R): N 124.000 124.000 129.764 -5.764 RESID 67 (R): CA 53.900 53.900 58.477 -4.577 RESID 67 (R): CB 30.000 30.000 29.222 0.778 RESID 67 (R): H 8.490 8.490 8.619 -0.129 RESID 68 (P): HA 4.440 4.440 4.566 -0.126 RESID 68 (P): CA 63.100 63.100 62.275 0.825 RESID 68 (P): CB 32.100 32.100 32.647 -0.547 RESID 69 (K): HA 4.330 4.330 4.531 -0.201 RESID 69 (K): C 175.900 175.900 176.052 -0.152 RESID 69 (K): CA 56.300 56.300 55.503 0.797 RESID 69 (K): CB 33.000 33.000 30.376 2.624 RESID 69 (K): H 8.270 8.270 8.565 -0.295 RESID 70 (S): N 122.300 122.300 115.844 6.456 RESID 70 (S): HA 4.580 4.580 4.334 0.246 RESID 70 (S): CA 59.900 59.900 60.181 -0.281 RESID 70 (S): CB 65.100 65.100 63.611 1.489 RESID 70 (S): H 8.140 8.140 7.702 0.438 RESID 75 (L): HA 4.320 4.320 4.579 -0.259 RESID 75 (L): CA 55.400 55.400 54.010 1.390 RESID 75 (L): CB 42.100 42.100 43.794 -1.694 RESID 76 (A): N 124.000 124.000 127.686 -3.686 RESID 76 (A): HA 4.330 4.330 4.175 0.155 RESID 76 (A): CA 52.700 52.700 53.511 -0.812 RESID 76 (A): CB 19.000 19.000 17.576 1.424 RESID 76 (A): H 8.200 8.200 8.638 -0.438 RESID 77 (S): N 114.100 114.100 116.918 -2.818 RESID 77 (S): HA 4.450 4.450 4.332 0.118 RESID 77 (S): CA 58.200 58.200 58.532 -0.332 RESID 77 (S): CB 63.900 63.900 63.266 0.634 RESID 77 (S): H 8.210 8.210 8.454 -0.244 RESID 78 (G): N 110.500 110.500 111.849 -1.349 RESID 78 (G): CA 45.400 45.400 45.237 0.163 RESID 78 (G): H 8.390 8.390 8.125 0.265 RESID 79 (Q): N 119.600 119.600 126.512 -6.912 RESID 79 (Q): CA 55.600 55.600 55.793 -0.193 RESID 79 (Q): CB 29.600 29.600 28.446 1.154 RESID 79 (Q): H 8.250 8.250 8.386 -0.136 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.313 ----- ----- RESID 10 (D): -4.051 0.128 0.226 -1.050 0.284 0.395 RESID 11 (N): -4.716 -0.069 ----- -0.094 -0.083 0.017 RESID 12 (P): ----- 0.245 -0.211 -0.820 0.518 ----- RESID 13 (F): 3.775 0.291 0.894 0.450 0.631 0.408 RESID 14 (D): 2.353 0.006 -0.076 0.503 -0.627 0.446 RESID 15 (D): -1.598 0.064 0.348 -0.702 -1.016 0.358 RESID 16 (E): 0.240 0.042 -0.154 -0.454 0.393 0.069 RESID 17 (D): -1.618 0.313 -0.422 -0.721 0.207 0.078 RESID 18 (G): 0.082 ----- -0.807 0.479 ----- 0.555 RESID 19 (M): -5.085 0.583 1.136 0.315 3.293 -0.417 RESID 20 (F): -0.569 0.505 -0.596 2.110 3.844 0.708 RESID 21 (F): -1.095 0.588 2.970 0.223 3.590 1.084 RESID 22 (V): -3.708 ----- -0.267 0.980 0.205 0.103 RESID 23 (L): -0.295 0.062 0.405 -1.093 1.101 0.794 RESID 24 (I): 0.028 0.326 0.749 -0.465 1.103 0.427 RESID 25 (N): -1.148 -0.441 1.156 -1.391 -3.323 -1.259 RESID 26 (D): -5.394 0.024 -0.703 -0.725 -0.760 -0.535 RESID 27 (E): -0.014 0.154 -0.468 0.218 1.025 -0.632 RESID 28 (E): -1.536 -0.356 -0.113 0.594 -0.733 0.536 RESID 29 (Q): -0.471 -0.053 -0.755 -0.156 -0.631 0.212 RESID 30 (H): ----- 0.313 0.964 0.421 1.492 ----- RESID 31 (S): -2.359 0.070 0.697 -0.173 1.278 -0.129 RESID 32 (L): ----- 0.475 2.795 1.551 -1.613 ----- RESID 33 (W): -4.785 0.373 ----- -0.199 1.989 -0.046 RESID 34 (P): ----- -0.772 -0.169 -0.390 -1.709 ----- RESID 35 (T): -7.274 -0.561 0.852 -1.524 -0.030 -0.787 RESID 36 (F): -3.805 -0.027 -0.738 -1.061 -1.098 -0.776 RESID 37 (A): 3.718 0.100 1.498 -0.895 -0.586 -0.498 RESID 38 (D): 3.079 -0.343 0.304 1.107 -1.564 0.195 RESID 39 (V): 1.782 -0.302 ----- -0.109 1.014 0.086 RESID 40 (P): ----- -0.207 -0.305 -0.337 -0.327 ----- RESID 41 (A): -3.365 0.111 0.391 -0.196 -0.613 -0.206 RESID 42 (G): -1.560 ----- 0.401 -0.131 ----- 0.491 RESID 43 (W): -1.785 -0.309 -0.886 0.033 2.137 -0.111 RESID 44 (R): -5.447 0.134 -0.295 -1.029 1.427 0.287 RESID 45 (V): -0.476 -0.028 1.082 0.024 -0.049 0.352 RESID 46 (V): -3.961 0.305 -0.558 -2.087 -0.073 0.037 RESID 47 (F): -0.984 -0.220 ----- 3.269 0.550 -0.564 RESID 48 (G): -0.466 ----- 1.080 -2.307 ----- -1.193 RESID 49 (E): 1.929 0.063 -0.229 -1.115 2.546 -0.029 RESID 50 (A): -1.124 0.143 -0.745 1.241 0.509 0.819 RESID 51 (S): 0.501 0.736 -1.269 -0.204 0.767 0.335 RESID 52 (R): -5.623 -0.604 0.454 1.547 -0.172 1.536 RESID 53 (A): -2.116 -0.112 0.858 0.061 0.318 0.591 RESID 54 (S): 0.232 -0.044 0.514 0.193 0.430 0.322 RESID 55 (C): 1.388 -0.054 -0.480 0.340 0.017 0.461 RESID 56 (V): 0.378 -0.204 -0.686 0.082 0.624 -0.096 RESID 57 (E): -1.821 0.002 -0.698 -0.170 0.209 -0.610 RESID 58 (Y): -1.130 -0.241 ----- 0.148 -1.550 -0.564 RESID 59 (V): 3.578 -0.127 -0.560 0.858 -0.305 -0.041 RESID 60 (D): 2.473 0.109 -0.730 0.043 -0.744 0.669 RESID 61 (Q): -2.399 -0.157 -1.540 -0.882 0.571 -0.357 RESID 62 (H): -2.683 -0.089 ----- 1.813 0.192 0.247 RESID 63 (W): 0.158 ----- ----- -1.837 0.185 0.386 RESID 64 (T): 7.381 -0.166 ----- -0.296 0.565 0.033 RESID 65 (D): -0.594 ----- ----- -0.071 1.481 0.613 RESID 66 (I): -0.322 -0.513 ----- 0.914 -3.213 0.215 RESID 67 (R): -5.764 ----- ----- -4.577 0.778 -0.129 RESID 68 (P): ----- -0.126 ----- 0.825 -0.547 ----- RESID 69 (K): ----- -0.201 -0.152 0.797 2.624 -0.295 RESID 70 (S): 6.456 0.246 ----- -0.281 1.489 0.438 RESID 75 (L): ----- -0.259 ----- 1.390 -1.694 ----- RESID 76 (A): -3.686 0.155 ----- -0.812 1.424 -0.438 RESID 77 (S): -2.818 0.118 ----- -0.332 0.634 -0.244 RESID 78 (G): -1.349 ----- ----- 0.163 ----- 0.265 RESID 79 (Q): -6.912 ----- ----- -0.193 1.154 -0.136 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 58 Average Difference: 1.144 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 66 Average Difference: -0.010 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 48 Average Difference: -0.108 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 68 Average Difference: 0.085 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 63 Average Difference: -0.320 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 59 Average Difference: -0.076 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.539 -0.079 RESID 2 (P): CA 63.400 63.400 62.998 0.402 RESID 2 (P): CB 32.100 32.100 31.881 0.219 RESID 3 (G): CA 45.100 45.100 45.130 -0.030 RESID 10 (D): N 121.500 121.500 121.573 -0.073 RESID 10 (D): HA 4.600 4.600 4.302 0.298 RESID 10 (D): C 175.300 175.300 175.893 -0.593 RESID 10 (D): CA 54.500 54.500 54.959 -0.459 RESID 10 (D): CB 40.900 40.900 40.933 -0.033 RESID 10 (D): H 8.420 8.420 8.348 0.072 RESID 11 (N): N 118.400 118.400 122.354 -3.954 RESID 11 (N): HA 4.950 4.950 4.655 0.295 RESID 11 (N): CA 50.800 50.800 51.593 -0.793 RESID 11 (N): CB 39.100 39.100 38.225 0.875 RESID 11 (N): H 8.270 8.270 8.464 -0.194 RESID 12 (P): HA 4.380 4.380 4.386 -0.006 RESID 12 (P): C 177.100 177.100 176.230 0.870 RESID 12 (P): CA 63.700 63.700 64.386 -0.686 RESID 12 (P): CB 31.900 31.900 31.447 0.453 RESID 13 (F): N 117.500 117.500 109.872 7.628 RESID 13 (F): HA 4.500 4.500 4.865 -0.365 RESID 13 (F): C 175.700 175.700 175.019 0.681 RESID 13 (F): CA 58.300 58.300 56.426 1.874 RESID 13 (F): CB 38.700 38.700 38.101 0.599 RESID 13 (F): H 8.120 8.120 6.944 1.176 RESID 14 (D): N 120.000 120.000 120.575 -0.575 RESID 14 (D): HA 4.620 4.620 4.665 -0.045 RESID 14 (D): C 175.800 175.800 176.232 -0.432 RESID 14 (D): CA 54.400 54.400 55.065 -0.665 RESID 14 (D): CB 41.400 41.400 41.082 0.318 RESID 14 (D): H 8.010 8.010 7.754 0.256 RESID 15 (D): N 119.900 119.900 120.194 -0.294 RESID 15 (D): HA 4.610 4.610 4.834 -0.224 RESID 15 (D): C 176.700 176.700 176.058 0.642 RESID 15 (D): CA 54.500 54.500 53.686 0.814 RESID 15 (D): CB 41.200 41.200 42.645 -1.445 RESID 15 (D): H 7.900 7.900 7.723 0.177 RESID 16 (E): N 122.700 122.700 116.977 5.723 RESID 16 (E): HA 4.230 4.230 4.478 -0.248 RESID 16 (E): C 176.600 176.600 176.912 -0.312 RESID 16 (E): CA 57.400 57.400 57.492 -0.092 RESID 16 (E): CB 30.100 30.100 30.841 -0.741 RESID 16 (E): H 8.610 8.610 8.588 0.022 RESID 17 (D): N 119.500 119.500 119.865 -0.365 RESID 17 (D): HA 4.850 4.850 4.518 0.332 RESID 17 (D): C 176.300 176.300 177.453 -1.153 RESID 17 (D): CA 54.300 54.300 54.734 -0.434 RESID 17 (D): CB 41.600 41.600 40.222 1.378 RESID 17 (D): H 8.490 8.490 8.212 0.278 RESID 18 (G): N 107.700 107.700 107.911 -0.211 RESID 18 (G): C 172.700 172.700 172.667 0.033 RESID 18 (G): CA 44.900 44.900 44.301 0.599 RESID 18 (G): H 8.070 8.070 7.832 0.238 RESID 19 (M): N 117.400 117.400 119.745 -2.345 RESID 19 (M): HA 4.890 4.890 4.674 0.216 RESID 19 (M): C 176.000 176.000 174.880 1.120 RESID 19 (M): CA 53.700 53.700 55.067 -1.367 RESID 19 (M): CB 35.100 35.100 33.567 1.533 RESID 19 (M): H 7.820 7.820 8.200 -0.380 RESID 20 (F): N 120.100 120.100 119.315 0.785 RESID 20 (F): HA 5.010 5.010 4.577 0.433 RESID 20 (F): C 174.200 174.200 174.710 -0.510 RESID 20 (F): CA 57.400 57.400 55.366 2.034 RESID 20 (F): CB 45.800 45.800 42.028 3.772 RESID 20 (F): H 9.370 9.370 8.684 0.686 RESID 21 (F): N 115.200 115.200 116.016 -0.816 RESID 21 (F): HA 5.630 5.630 5.295 0.335 RESID 21 (F): C 177.500 177.500 174.953 2.547 RESID 21 (F): CA 55.500 55.500 55.487 0.013 RESID 21 (F): CB 44.100 44.100 40.391 3.709 RESID 21 (F): H 9.600 9.600 8.471 1.129 RESID 22 (V): N 116.600 116.600 121.082 -4.482 RESID 22 (V): C 175.000 175.000 175.321 -0.321 RESID 22 (V): CA 62.700 62.700 62.377 0.323 RESID 22 (V): CB 32.800 32.800 32.068 0.732 RESID 22 (V): H 8.750 8.750 8.677 0.073 RESID 23 (L): N 126.500 126.500 128.072 -1.572 RESID 23 (L): HA 5.640 5.640 5.463 0.177 RESID 23 (L): C 176.200 176.200 176.077 0.123 RESID 23 (L): CA 51.800 51.800 53.599 -1.798 RESID 23 (L): CB 46.700 46.700 45.636 1.064 RESID 23 (L): H 9.530 9.530 9.007 0.523 RESID 24 (I): N 117.700 117.700 118.232 -0.532 RESID 24 (I): HA 5.690 5.690 5.450 0.240 RESID 24 (I): C 174.300 174.300 173.383 0.917 RESID 24 (I): CA 58.900 58.900 59.315 -0.415 RESID 24 (I): CB 43.600 43.600 42.754 0.846 RESID 24 (I): H 9.300 9.300 9.012 0.288 RESID 25 (N): N 122.500 122.500 122.677 -0.177 RESID 25 (N): HA 4.700 4.700 4.975 -0.275 RESID 25 (N): C 177.700 177.700 175.229 2.471 RESID 25 (N): CA 49.700 49.700 51.046 -1.346 RESID 25 (N): CB 37.600 37.600 40.499 -2.899 RESID 25 (N): H 7.300 7.300 8.501 -1.201 RESID 26 (D): N 118.100 118.100 122.473 -4.373 RESID 26 (D): HA 4.360 4.360 4.228 0.132 RESID 26 (D): C 176.700 176.700 176.700 0.000 RESID 26 (D): CA 56.500 56.500 57.695 -1.195 RESID 26 (D): CB 39.900 39.900 40.989 -1.089 RESID 26 (D): H 8.340 8.340 8.826 -0.486 RESID 27 (E): N 117.600 117.600 117.850 -0.250 RESID 27 (E): HA 4.540 4.540 4.238 0.302 RESID 27 (E): C 175.100 175.100 175.726 -0.626 RESID 27 (E): CA 55.700 55.700 56.267 -0.566 RESID 27 (E): CB 29.500 29.500 28.074 1.426 RESID 27 (E): H 7.190 7.190 8.332 -1.142 RESID 28 (E): N 112.800 112.800 113.981 -1.181 RESID 28 (E): HA 3.590 3.590 3.962 -0.372 RESID 28 (E): C 175.200 175.200 175.537 -0.337 RESID 28 (E): CA 57.800 57.800 57.541 0.259 RESID 28 (E): CB 26.500 26.500 27.399 -0.899 RESID 28 (E): H 8.050 8.050 8.026 0.024 RESID 29 (Q): N 117.200 117.200 118.849 -1.649 RESID 29 (Q): HA 4.280 4.280 4.119 0.161 RESID 29 (Q): C 174.600 174.600 175.107 -0.507 RESID 29 (Q): CA 54.900 54.900 55.770 -0.870 RESID 29 (Q): CB 29.300 29.300 28.982 0.318 RESID 29 (Q): H 7.840 7.840 7.706 0.134 RESID 30 (H): HA 6.060 6.060 5.465 0.595 RESID 30 (H): C 175.900 175.900 174.805 1.095 RESID 30 (H): CA 54.700 54.700 53.772 0.928 RESID 30 (H): CB 32.900 32.900 31.139 1.761 RESID 31 (S): N 113.100 113.100 117.902 -4.802 RESID 31 (S): HA 4.740 4.740 4.879 -0.139 RESID 31 (S): C 173.200 173.200 172.401 0.799 RESID 31 (S): CA 57.400 57.400 57.004 0.396 RESID 31 (S): CB 66.600 66.600 64.578 2.022 RESID 31 (S): H 8.850 8.850 8.988 -0.138 RESID 32 (L): HA 5.360 5.360 4.962 0.398 RESID 32 (L): C 178.200 178.200 175.109 3.091 RESID 32 (L): CA 56.000 56.000 54.517 1.484 RESID 32 (L): CB 43.700 43.700 44.923 -1.223 RESID 33 (W): N 123.400 123.400 128.377 -4.977 RESID 33 (W): HA 5.300 5.300 5.034 0.266 RESID 33 (W): CA 54.100 54.100 54.366 -0.266 RESID 33 (W): CB 35.500 35.500 33.869 1.631 RESID 33 (W): H 9.170 9.170 9.372 -0.202 RESID 34 (P): HA 3.810 3.810 4.625 -0.815 RESID 34 (P): C 177.400 177.400 177.519 -0.119 RESID 34 (P): CA 61.800 61.800 62.336 -0.536 RESID 34 (P): CB 32.000 32.000 33.295 -1.295 RESID 35 (T): N 107.700 107.700 114.337 -6.637 RESID 35 (T): HA 3.730 3.730 4.236 -0.506 RESID 35 (T): C 176.100 176.100 175.208 0.892 RESID 35 (T): CA 63.600 63.600 65.037 -1.437 RESID 35 (T): CB 68.200 68.200 68.515 -0.315 RESID 35 (T): H 7.260 7.260 7.968 -0.708 RESID 36 (F): N 114.500 114.500 117.900 -3.400 RESID 36 (F): HA 4.510 4.510 4.598 -0.088 RESID 36 (F): C 174.500 174.500 174.728 -0.228 RESID 36 (F): CA 56.900 56.900 57.516 -0.616 RESID 36 (F): CB 37.600 37.600 38.544 -0.944 RESID 36 (F): H 6.770 6.770 7.551 -0.781 RESID 37 (A): N 125.300 125.300 121.582 3.718 RESID 37 (A): HA 4.710 4.710 4.595 0.115 RESID 37 (A): C 177.300 177.300 175.119 2.181 RESID 37 (A): CA 50.200 50.200 51.166 -0.966 RESID 37 (A): CB 20.400 20.400 21.584 -1.185 RESID 37 (A): H 6.950 6.950 7.421 -0.471 RESID 38 (D): N 124.500 124.500 120.505 3.995 RESID 38 (D): HA 4.480 4.480 4.951 -0.471 RESID 38 (D): C 176.700 176.700 176.328 0.372 RESID 38 (D): CA 55.000 55.000 53.913 1.087 RESID 38 (D): CB 40.400 40.400 43.035 -2.635 RESID 38 (D): H 8.870 8.870 8.581 0.289 RESID 39 (V): N 126.000 126.000 122.278 3.722 RESID 39 (V): HA 3.360 3.360 3.719 -0.359 RESID 39 (V): CA 61.100 61.100 61.494 -0.394 RESID 39 (V): CB 32.200 32.200 31.794 0.406 RESID 39 (V): H 8.650 8.650 8.337 0.313 RESID 40 (P): HA 4.250 4.250 4.291 -0.041 RESID 40 (P): C 175.800 175.800 176.287 -0.487 RESID 40 (P): CA 62.200 62.200 62.507 -0.307 RESID 40 (P): CB 31.700 31.700 31.442 0.258 RESID 41 (A): N 122.700 122.700 126.732 -4.032 RESID 41 (A): HA 4.180 4.180 4.036 0.144 RESID 41 (A): C 179.000 179.000 178.716 0.284 RESID 41 (A): CA 53.300 53.300 53.610 -0.310 RESID 41 (A): CB 18.300 18.300 19.058 -0.758 RESID 41 (A): H 8.280 8.280 8.500 -0.220 RESID 42 (G): N 109.800 109.800 111.547 -1.747 RESID 42 (G): C 173.800 173.800 173.970 -0.170 RESID 42 (G): CA 44.700 44.700 44.785 -0.085 RESID 42 (G): H 8.770 8.770 8.392 0.378 RESID 43 (W): N 120.300 120.300 122.805 -2.505 RESID 43 (W): HA 4.950 4.950 4.851 0.099 RESID 43 (W): C 174.900 174.900 176.174 -1.274 RESID 43 (W): CA 55.700 55.700 56.999 -1.300 RESID 43 (W): CB 32.000 32.000 30.083 1.917 RESID 43 (W): H 7.740 7.740 7.976 -0.236 RESID 44 (R): N 117.700 117.700 122.745 -5.045 RESID 44 (R): HA 4.720 4.720 4.733 -0.013 RESID 44 (R): C 174.900 174.900 175.121 -0.221 RESID 44 (R): CA 53.900 53.900 55.093 -1.193 RESID 44 (R): CB 33.200 33.200 32.191 1.008 RESID 44 (R): H 8.990 8.990 9.000 -0.010 RESID 45 (V): N 122.800 122.800 125.714 -2.914 RESID 45 (V): HA 3.980 3.980 4.153 -0.173 RESID 45 (V): C 177.600 177.600 176.591 1.009 RESID 45 (V): CA 63.700 63.700 63.565 0.135 RESID 45 (V): CB 32.100 32.100 32.058 0.042 RESID 45 (V): H 8.720 8.720 8.653 0.067 RESID 46 (V): N 120.400 120.400 125.208 -4.808 RESID 46 (V): HA 4.680 4.680 4.388 0.292 RESID 46 (V): C 174.200 174.200 175.310 -1.110 RESID 46 (V): CA 60.500 60.500 63.487 -2.987 RESID 46 (V): CB 34.000 34.000 33.180 0.820 RESID 46 (V): H 9.060 9.060 8.913 0.147 RESID 47 (F): N 121.100 121.100 122.347 -1.247 RESID 47 (F): HA 4.450 4.450 4.680 -0.230 RESID 47 (F): CA 58.700 58.700 56.553 2.147 RESID 47 (F): CB 41.700 41.700 41.434 0.265 RESID 47 (F): H 7.680 7.680 8.246 -0.566 RESID 48 (G): N 112.600 112.600 112.710 -0.110 RESID 48 (G): C 174.700 174.700 174.128 0.572 RESID 48 (G): CA 42.000 42.000 44.491 -2.491 RESID 48 (G): H 7.380 7.380 8.435 -1.055 RESID 49 (E): N 120.600 120.600 119.052 1.548 RESID 49 (E): HA 4.230 4.230 4.302 -0.072 RESID 49 (E): C 174.900 174.900 175.210 -0.310 RESID 49 (E): CA 56.300 56.300 57.442 -1.142 RESID 49 (E): CB 31.200 31.200 28.273 2.927 RESID 49 (E): H 8.510 8.510 8.508 0.002 RESID 50 (A): N 126.600 126.600 127.896 -1.296 RESID 50 (A): HA 4.640 4.640 4.587 0.053 RESID 50 (A): C 175.100 175.100 175.154 -0.054 RESID 50 (A): CA 51.400 51.400 50.449 0.951 RESID 50 (A): CB 23.200 23.200 22.149 1.051 RESID 50 (A): H 9.440 9.440 8.783 0.657 RESID 51 (S): N 115.100 115.100 114.634 0.466 RESID 51 (S): HA 4.740 4.740 4.187 0.553 RESID 51 (S): C 175.000 175.000 176.360 -1.360 RESID 51 (S): CA 58.100 58.100 57.942 0.158 RESID 51 (S): CB 64.700 64.700 64.226 0.474 RESID 51 (S): H 8.950 8.950 8.402 0.548 RESID 52 (R): N 123.500 123.500 129.232 -5.732 RESID 52 (R): HA 3.410 3.410 4.030 -0.620 RESID 52 (R): C 178.200 178.200 177.587 0.613 RESID 52 (R): CA 61.000 61.000 59.520 1.480 RESID 52 (R): CB 29.900 29.900 30.223 -0.323 RESID 52 (R): H 9.540 9.540 8.336 1.204 RESID 53 (A): N 118.000 118.000 119.965 -1.965 RESID 53 (A): HA 4.030 4.030 4.127 -0.097 RESID 53 (A): C 181.000 181.000 179.788 1.212 RESID 53 (A): CA 55.300 55.300 54.948 0.352 RESID 53 (A): CB 18.100 18.100 17.992 0.108 RESID 53 (A): H 8.770 8.770 8.035 0.735 RESID 54 (S): N 115.300 115.300 114.576 0.724 RESID 54 (S): HA 4.350 4.350 4.175 0.175 RESID 54 (S): C 177.500 177.500 176.672 0.828 RESID 54 (S): CA 61.900 61.900 61.035 0.865 RESID 54 (S): CB 63.100 63.100 63.009 0.091 RESID 54 (S): H 8.140 8.140 7.781 0.359 RESID 55 (C): N 121.900 121.900 120.873 1.027 RESID 55 (C): HA 4.160 4.160 3.740 0.420 RESID 55 (C): C 176.300 176.300 176.824 -0.524 RESID 55 (C): CA 64.300 64.300 64.606 -0.306 RESID 55 (C): CB 27.000 27.000 26.983 0.017 RESID 55 (C): H 8.430 8.430 8.384 0.046 RESID 56 (V): N 121.100 121.100 120.028 1.072 RESID 56 (V): HA 3.490 3.490 3.629 -0.139 RESID 56 (V): C 177.800 177.800 177.959 -0.159 RESID 56 (V): CA 67.000 67.000 67.228 -0.228 RESID 56 (V): CB 31.600 31.600 31.341 0.259 RESID 56 (V): H 8.750 8.750 8.567 0.183 RESID 57 (E): N 119.200 119.200 120.651 -1.451 RESID 57 (E): HA 4.070 4.070 3.982 0.088 RESID 57 (E): C 177.900 177.900 178.395 -0.495 RESID 57 (E): CA 59.300 59.300 59.437 -0.137 RESID 57 (E): CB 29.500 29.500 29.296 0.204 RESID 57 (E): H 7.780 7.780 7.988 -0.208 RESID 58 (Y): N 119.400 119.400 120.117 -0.717 RESID 58 (Y): HA 3.890 3.890 4.304 -0.414 RESID 58 (Y): CA 62.200 62.200 61.869 0.331 RESID 58 (Y): CB 37.200 37.200 38.845 -1.645 RESID 58 (Y): H 7.700 7.700 8.056 -0.356 RESID 59 (V): N 121.500 121.500 119.415 2.085 RESID 59 (V): HA 3.360 3.360 3.460 -0.100 RESID 59 (V): C 176.300 176.300 177.855 -1.555 RESID 59 (V): CA 67.400 67.400 67.358 0.042 RESID 59 (V): CB 31.400 31.400 31.421 -0.021 RESID 59 (V): H 8.380 8.380 8.477 -0.097 RESID 60 (D): N 120.000 120.000 118.351 1.649 RESID 60 (D): HA 4.410 4.410 4.223 0.187 RESID 60 (D): C 178.300 178.300 178.056 0.244 RESID 60 (D): CA 57.100 57.100 57.653 -0.553 RESID 60 (D): CB 40.600 40.600 40.879 -0.279 RESID 60 (D): H 8.580 8.580 8.286 0.294 RESID 61 (Q): N 114.500 114.500 116.898 -2.398 RESID 61 (Q): HA 4.010 4.010 4.064 -0.054 RESID 61 (Q): C 176.700 176.700 178.561 -1.861 RESID 61 (Q): CA 56.700 56.700 58.132 -1.431 RESID 61 (Q): CB 28.800 28.800 28.647 0.153 RESID 61 (Q): H 7.810 7.810 7.550 0.260 RESID 62 (H): N 115.100 115.100 119.480 -4.380 RESID 62 (H): HA 4.380 4.380 4.708 -0.328 RESID 62 (H): CA 57.300 57.300 56.396 0.904 RESID 62 (H): CB 29.000 29.000 29.705 -0.705 RESID 62 (H): H 7.730 7.730 7.868 -0.138 RESID 63 (W): N 121.500 121.500 121.967 -0.467 RESID 63 (W): CA 58.800 58.800 60.270 -1.470 RESID 63 (W): CB 29.700 29.700 29.156 0.544 RESID 63 (W): H 8.180 8.180 8.091 0.089 RESID 64 (T): N 114.900 114.900 114.803 0.097 RESID 64 (T): HA 4.180 4.180 4.072 0.108 RESID 64 (T): CA 62.100 62.100 63.937 -1.837 RESID 64 (T): CB 69.500 69.500 68.924 0.577 RESID 64 (T): H 7.940 7.940 7.560 0.380 RESID 65 (D): N 122.900 122.900 122.987 -0.087 RESID 65 (D): CA 54.400 54.400 54.598 -0.198 RESID 65 (D): CB 41.100 41.100 40.594 0.506 RESID 65 (D): H 8.340 8.340 7.396 0.944 RESID 66 (I): N 122.200 122.200 123.312 -1.112 RESID 66 (I): HA 4.160 4.160 4.219 -0.059 RESID 66 (I): CA 61.100 61.100 60.967 0.133 RESID 66 (I): CB 38.500 38.500 38.475 0.025 RESID 66 (I): H 8.250 8.250 8.104 0.146 RESID 67 (R): N 124.000 124.000 128.804 -4.804 RESID 67 (R): CA 53.900 53.900 56.957 -3.057 RESID 67 (R): CB 30.000 30.000 29.314 0.686 RESID 67 (R): H 8.490 8.490 8.838 -0.348 RESID 68 (P): HA 4.440 4.440 4.418 0.022 RESID 68 (P): CA 63.100 63.100 62.355 0.745 RESID 68 (P): CB 32.100 32.100 31.044 1.056 RESID 69 (K): HA 4.330 4.330 4.296 0.034 RESID 69 (K): C 175.900 175.900 175.963 -0.063 RESID 69 (K): CA 56.300 56.300 56.111 0.189 RESID 69 (K): CB 33.000 33.000 30.822 2.179 RESID 69 (K): H 8.270 8.270 8.439 -0.169 RESID 70 (S): N 122.300 122.300 119.656 2.644 RESID 70 (S): HA 4.580 4.580 4.469 0.111 RESID 70 (S): CA 59.900 59.900 58.060 1.840 RESID 70 (S): CB 65.100 65.100 63.600 1.500 RESID 70 (S): H 8.140 8.140 8.288 -0.148 RESID 75 (L): HA 4.320 4.320 4.623 -0.303 RESID 75 (L): CA 55.400 55.400 54.227 1.173 RESID 75 (L): CB 42.100 42.100 43.239 -1.139 RESID 76 (A): N 124.000 124.000 123.645 0.355 RESID 76 (A): HA 4.330 4.330 4.493 -0.163 RESID 76 (A): CA 52.700 52.700 51.535 1.165 RESID 76 (A): CB 19.000 19.000 19.362 -0.362 RESID 76 (A): H 8.200 8.200 8.306 -0.106 RESID 77 (S): N 114.100 114.100 118.871 -4.771 RESID 77 (S): HA 4.450 4.450 4.475 -0.025 RESID 77 (S): CA 58.200 58.200 58.234 -0.034 RESID 77 (S): CB 63.900 63.900 62.111 1.789 RESID 77 (S): H 8.210 8.210 8.872 -0.662 RESID 78 (G): N 110.500 110.500 113.753 -3.253 RESID 78 (G): CA 45.400 45.400 45.300 0.100 RESID 78 (G): H 8.390 8.390 7.976 0.414 RESID 79 (Q): N 119.600 119.600 120.190 -0.590 RESID 79 (Q): CA 55.600 55.600 57.204 -1.604 RESID 79 (Q): CB 29.600 29.600 30.880 -1.280 RESID 79 (Q): H 8.250 8.250 9.029 -0.779 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.030 ----- ----- RESID 10 (D): -0.073 0.298 -0.593 -0.459 -0.033 0.072 RESID 11 (N): -3.954 0.295 ----- -0.793 0.875 -0.194 RESID 12 (P): ----- -0.006 0.870 -0.686 0.453 ----- RESID 13 (F): 7.628 -0.365 0.681 1.874 0.599 1.176 RESID 14 (D): -0.575 -0.045 -0.432 -0.665 0.318 0.256 RESID 15 (D): -0.294 -0.224 0.642 0.814 -1.445 0.177 RESID 16 (E): 5.723 -0.248 -0.312 -0.092 -0.741 0.022 RESID 17 (D): -0.365 0.332 -1.153 -0.434 1.378 0.278 RESID 18 (G): -0.211 ----- 0.033 0.599 ----- 0.238 RESID 19 (M): -2.345 0.216 1.120 -1.367 1.533 -0.380 RESID 20 (F): 0.785 0.433 -0.510 2.034 3.772 0.686 RESID 21 (F): -0.816 0.335 2.547 0.013 3.709 1.129 RESID 22 (V): -4.482 ----- -0.321 0.323 0.732 0.073 RESID 23 (L): -1.572 0.177 0.123 -1.798 1.064 0.523 RESID 24 (I): -0.532 0.240 0.917 -0.415 0.846 0.288 RESID 25 (N): -0.177 -0.275 2.471 -1.346 -2.899 -1.201 RESID 26 (D): -4.373 0.132 0.000 -1.195 -1.089 -0.486 RESID 27 (E): -0.250 0.302 -0.626 -0.566 1.426 -1.142 RESID 28 (E): -1.181 -0.372 -0.337 0.259 -0.899 0.024 RESID 29 (Q): -1.649 0.161 -0.507 -0.870 0.318 0.134 RESID 30 (H): ----- 0.595 1.095 0.928 1.761 ----- RESID 31 (S): -4.802 -0.139 0.799 0.396 2.022 -0.138 RESID 32 (L): ----- 0.398 3.091 1.484 -1.223 ----- RESID 33 (W): -4.977 0.266 ----- -0.266 1.631 -0.202 RESID 34 (P): ----- -0.815 -0.119 -0.536 -1.295 ----- RESID 35 (T): -6.637 -0.506 0.892 -1.437 -0.315 -0.708 RESID 36 (F): -3.400 -0.088 -0.228 -0.616 -0.944 -0.781 RESID 37 (A): 3.718 0.115 2.181 -0.966 -1.185 -0.471 RESID 38 (D): 3.995 -0.471 0.372 1.087 -2.635 0.289 RESID 39 (V): 3.722 -0.359 ----- -0.394 0.406 0.313 RESID 40 (P): ----- -0.041 -0.487 -0.307 0.258 ----- RESID 41 (A): -4.032 0.144 0.284 -0.310 -0.758 -0.220 RESID 42 (G): -1.747 ----- -0.170 -0.085 ----- 0.378 RESID 43 (W): -2.505 0.099 -1.274 -1.300 1.917 -0.236 RESID 44 (R): -5.045 -0.013 -0.221 -1.193 1.008 -0.010 RESID 45 (V): -2.914 -0.173 1.009 0.135 0.042 0.067 RESID 46 (V): -4.808 0.292 -1.110 -2.987 0.820 0.147 RESID 47 (F): -1.247 -0.230 ----- 2.147 0.265 -0.566 RESID 48 (G): -0.110 ----- 0.572 -2.491 ----- -1.055 RESID 49 (E): 1.548 -0.072 -0.310 -1.142 2.927 0.002 RESID 50 (A): -1.296 0.053 -0.054 0.951 1.051 0.657 RESID 51 (S): 0.466 0.553 -1.360 0.158 0.474 0.548 RESID 52 (R): -5.732 -0.620 0.613 1.480 -0.323 1.204 RESID 53 (A): -1.965 -0.097 1.212 0.352 0.108 0.735 RESID 54 (S): 0.724 0.175 0.828 0.865 0.091 0.359 RESID 55 (C): 1.027 0.420 -0.524 -0.306 0.017 0.046 RESID 56 (V): 1.072 -0.139 -0.159 -0.228 0.259 0.183 RESID 57 (E): -1.451 0.088 -0.495 -0.137 0.204 -0.208 RESID 58 (Y): -0.717 -0.414 ----- 0.331 -1.645 -0.356 RESID 59 (V): 2.085 -0.100 -1.555 0.042 -0.021 -0.097 RESID 60 (D): 1.649 0.187 0.244 -0.553 -0.279 0.294 RESID 61 (Q): -2.398 -0.054 -1.861 -1.431 0.153 0.260 RESID 62 (H): -4.380 -0.328 ----- 0.904 -0.705 -0.138 RESID 63 (W): -0.467 ----- ----- -1.470 0.544 0.089 RESID 64 (T): 0.097 0.108 ----- -1.837 0.577 0.380 RESID 65 (D): -0.087 ----- ----- -0.198 0.506 0.944 RESID 66 (I): -1.112 -0.059 ----- 0.133 0.025 0.146 RESID 67 (R): -4.804 ----- ----- -3.057 0.686 -0.348 RESID 68 (P): ----- 0.022 ----- 0.745 1.056 ----- RESID 69 (K): ----- 0.034 -0.063 0.189 2.179 -0.169 RESID 70 (S): 2.644 0.111 ----- 1.840 1.500 -0.148 RESID 75 (L): ----- -0.303 ----- 1.173 -1.139 ----- RESID 76 (A): 0.355 -0.163 ----- 1.165 -0.362 -0.106 RESID 77 (S): -4.771 -0.025 ----- -0.034 1.789 -0.662 RESID 78 (G): -3.253 ----- ----- 0.100 ----- 0.414 RESID 79 (Q): -0.590 ----- ----- -1.604 -1.280 -0.779 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 58 Average Difference: 1.049 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 66 Average Difference: 0.023 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 48 Average Difference: -0.163 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 68 Average Difference: 0.186 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 63 Average Difference: -0.322 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 59 Average Difference: -0.029 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.470 -0.010 RESID 2 (P): CA 63.400 63.400 62.608 0.792 RESID 2 (P): CB 32.100 32.100 30.393 1.707 RESID 3 (G): CA 45.100 45.100 44.895 0.205 RESID 10 (D): N 121.500 121.500 122.396 -0.896 RESID 10 (D): HA 4.600 4.600 4.607 -0.007 RESID 10 (D): C 175.300 175.300 174.906 0.394 RESID 10 (D): CA 54.500 54.500 54.304 0.196 RESID 10 (D): CB 40.900 40.900 40.045 0.855 RESID 10 (D): H 8.420 8.420 8.629 -0.209 RESID 11 (N): N 118.400 118.400 119.730 -1.330 RESID 11 (N): HA 4.950 4.950 5.015 -0.065 RESID 11 (N): CA 50.800 50.800 50.428 0.372 RESID 11 (N): CB 39.100 39.100 38.355 0.745 RESID 11 (N): H 8.270 8.270 7.770 0.500 RESID 12 (P): HA 4.380 4.380 4.220 0.160 RESID 12 (P): C 177.100 177.100 176.550 0.550 RESID 12 (P): CA 63.700 63.700 64.357 -0.657 RESID 12 (P): CB 31.900 31.900 31.867 0.033 RESID 13 (F): N 117.500 117.500 109.626 7.874 RESID 13 (F): HA 4.500 4.500 4.480 0.020 RESID 13 (F): C 175.700 175.700 174.551 1.149 RESID 13 (F): CA 58.300 58.300 56.767 1.533 RESID 13 (F): CB 38.700 38.700 38.478 0.222 RESID 13 (F): H 8.120 8.120 7.080 1.040 RESID 14 (D): N 120.000 120.000 120.076 -0.076 RESID 14 (D): HA 4.620 4.620 4.275 0.345 RESID 14 (D): C 175.800 175.800 176.408 -0.608 RESID 14 (D): CA 54.400 54.400 55.835 -1.435 RESID 14 (D): CB 41.400 41.400 40.263 1.137 RESID 14 (D): H 8.010 8.010 7.790 0.220 RESID 15 (D): N 119.900 119.900 119.623 0.277 RESID 15 (D): HA 4.610 4.610 4.538 0.072 RESID 15 (D): C 176.700 176.700 176.401 0.299 RESID 15 (D): CA 54.500 54.500 54.435 0.065 RESID 15 (D): CB 41.200 41.200 42.939 -1.739 RESID 15 (D): H 7.900 7.900 7.857 0.043 RESID 16 (E): N 122.700 122.700 119.502 3.198 RESID 16 (E): HA 4.230 4.230 4.383 -0.153 RESID 16 (E): C 176.600 176.600 177.855 -1.255 RESID 16 (E): CA 57.400 57.400 58.070 -0.670 RESID 16 (E): CB 30.100 30.100 30.930 -0.830 RESID 16 (E): H 8.610 8.610 8.585 0.025 RESID 17 (D): N 119.500 119.500 121.665 -2.165 RESID 17 (D): HA 4.850 4.850 4.584 0.266 RESID 17 (D): C 176.300 176.300 177.419 -1.119 RESID 17 (D): CA 54.300 54.300 55.765 -1.465 RESID 17 (D): CB 41.600 41.600 41.418 0.182 RESID 17 (D): H 8.490 8.490 8.529 -0.039 RESID 18 (G): N 107.700 107.700 108.966 -1.266 RESID 18 (G): C 172.700 172.700 173.116 -0.416 RESID 18 (G): CA 44.900 44.900 44.549 0.351 RESID 18 (G): H 8.070 8.070 8.058 0.012 RESID 19 (M): N 117.400 117.400 121.868 -4.468 RESID 19 (M): HA 4.890 4.890 4.223 0.667 RESID 19 (M): C 176.000 176.000 174.741 1.259 RESID 19 (M): CA 53.700 53.700 53.421 0.279 RESID 19 (M): CB 35.100 35.100 31.749 3.351 RESID 19 (M): H 7.820 7.820 8.192 -0.372 RESID 20 (F): N 120.100 120.100 120.277 -0.177 RESID 20 (F): HA 5.010 5.010 4.649 0.361 RESID 20 (F): C 174.200 174.200 174.997 -0.797 RESID 20 (F): CA 57.400 57.400 55.414 1.986 RESID 20 (F): CB 45.800 45.800 41.977 3.823 RESID 20 (F): H 9.370 9.370 8.638 0.732 RESID 21 (F): N 115.200 115.200 116.912 -1.712 RESID 21 (F): HA 5.630 5.630 5.194 0.436 RESID 21 (F): C 177.500 177.500 174.926 2.574 RESID 21 (F): CA 55.500 55.500 55.192 0.308 RESID 21 (F): CB 44.100 44.100 40.425 3.675 RESID 21 (F): H 9.600 9.600 8.458 1.142 RESID 22 (V): N 116.600 116.600 121.295 -4.695 RESID 22 (V): C 175.000 175.000 175.686 -0.686 RESID 22 (V): CA 62.700 62.700 61.821 0.880 RESID 22 (V): CB 32.800 32.800 32.505 0.295 RESID 22 (V): H 8.750 8.750 8.522 0.228 RESID 23 (L): N 126.500 126.500 127.720 -1.220 RESID 23 (L): HA 5.640 5.640 5.572 0.068 RESID 23 (L): C 176.200 176.200 175.974 0.226 RESID 23 (L): CA 51.800 51.800 52.997 -1.197 RESID 23 (L): CB 46.700 46.700 45.340 1.360 RESID 23 (L): H 9.530 9.530 8.914 0.616 RESID 24 (I): N 117.700 117.700 118.115 -0.415 RESID 24 (I): HA 5.690 5.690 5.510 0.180 RESID 24 (I): C 174.300 174.300 173.484 0.816 RESID 24 (I): CA 58.900 58.900 59.069 -0.169 RESID 24 (I): CB 43.600 43.600 42.835 0.765 RESID 24 (I): H 9.300 9.300 8.871 0.429 RESID 25 (N): N 122.500 122.500 123.008 -0.508 RESID 25 (N): HA 4.700 4.700 4.833 -0.133 RESID 25 (N): C 177.700 177.700 175.566 2.134 RESID 25 (N): CA 49.700 49.700 50.646 -0.946 RESID 25 (N): CB 37.600 37.600 40.373 -2.773 RESID 25 (N): H 7.300 7.300 8.598 -1.298 RESID 26 (D): N 118.100 118.100 122.729 -4.629 RESID 26 (D): HA 4.360 4.360 4.306 0.054 RESID 26 (D): C 176.700 176.700 176.287 0.413 RESID 26 (D): CA 56.500 56.500 57.244 -0.744 RESID 26 (D): CB 39.900 39.900 40.405 -0.505 RESID 26 (D): H 8.340 8.340 8.736 -0.396 RESID 27 (E): N 117.600 117.600 117.602 -0.002 RESID 27 (E): HA 4.540 4.540 4.301 0.239 RESID 27 (E): C 175.100 175.100 175.936 -0.836 RESID 27 (E): CA 55.700 55.700 56.086 -0.386 RESID 27 (E): CB 29.500 29.500 28.833 0.667 RESID 27 (E): H 7.190 7.190 8.360 -1.170 RESID 28 (E): N 112.800 112.800 114.401 -1.601 RESID 28 (E): HA 3.590 3.590 3.885 -0.295 RESID 28 (E): C 175.200 175.200 175.530 -0.330 RESID 28 (E): CA 57.800 57.800 57.477 0.323 RESID 28 (E): CB 26.500 26.500 27.467 -0.967 RESID 28 (E): H 8.050 8.050 8.107 -0.057 RESID 29 (Q): N 117.200 117.200 117.941 -0.741 RESID 29 (Q): HA 4.280 4.280 4.199 0.081 RESID 29 (Q): C 174.600 174.600 174.864 -0.264 RESID 29 (Q): CA 54.900 54.900 56.254 -1.354 RESID 29 (Q): CB 29.300 29.300 29.251 0.049 RESID 29 (Q): H 7.840 7.840 7.740 0.100 RESID 30 (H): HA 6.060 6.060 5.944 0.116 RESID 30 (H): C 175.900 175.900 174.611 1.289 RESID 30 (H): CA 54.700 54.700 53.488 1.212 RESID 30 (H): CB 32.900 32.900 32.711 0.189 RESID 31 (S): N 113.100 113.100 116.064 -2.964 RESID 31 (S): HA 4.740 4.740 4.762 -0.022 RESID 31 (S): C 173.200 173.200 171.967 1.233 RESID 31 (S): CA 57.400 57.400 58.041 -0.641 RESID 31 (S): CB 66.600 66.600 64.382 2.217 RESID 31 (S): H 8.850 8.850 8.664 0.186 RESID 32 (L): HA 5.360 5.360 5.092 0.268 RESID 32 (L): C 178.200 178.200 174.844 3.356 RESID 32 (L): CA 56.000 56.000 54.353 1.647 RESID 32 (L): CB 43.700 43.700 44.654 -0.953 RESID 33 (W): N 123.400 123.400 128.541 -5.141 RESID 33 (W): HA 5.300 5.300 4.977 0.323 RESID 33 (W): CA 54.100 54.100 54.347 -0.247 RESID 33 (W): CB 35.500 35.500 34.022 1.478 RESID 33 (W): H 9.170 9.170 9.334 -0.164 RESID 34 (P): HA 3.810 3.810 4.738 -0.928 RESID 34 (P): C 177.400 177.400 177.609 -0.209 RESID 34 (P): CA 61.800 61.800 62.406 -0.606 RESID 34 (P): CB 32.000 32.000 33.501 -1.501 RESID 35 (T): N 107.700 107.700 114.378 -6.678 RESID 35 (T): HA 3.730 3.730 4.315 -0.585 RESID 35 (T): C 176.100 176.100 175.221 0.879 RESID 35 (T): CA 63.600 63.600 64.950 -1.350 RESID 35 (T): CB 68.200 68.200 68.566 -0.366 RESID 35 (T): H 7.260 7.260 7.969 -0.709 RESID 36 (F): N 114.500 114.500 118.090 -3.590 RESID 36 (F): HA 4.510 4.510 4.563 -0.053 RESID 36 (F): C 174.500 174.500 174.934 -0.434 RESID 36 (F): CA 56.900 56.900 57.657 -0.757 RESID 36 (F): CB 37.600 37.600 38.531 -0.931 RESID 36 (F): H 6.770 6.770 7.533 -0.763 RESID 37 (A): N 125.300 125.300 121.796 3.504 RESID 37 (A): HA 4.710 4.710 4.624 0.086 RESID 37 (A): C 177.300 177.300 175.176 2.124 RESID 37 (A): CA 50.200 50.200 51.249 -1.049 RESID 37 (A): CB 20.400 20.400 21.260 -0.860 RESID 37 (A): H 6.950 6.950 7.475 -0.525 RESID 38 (D): N 124.500 124.500 119.106 5.394 RESID 38 (D): HA 4.480 4.480 4.884 -0.404 RESID 38 (D): C 176.700 176.700 176.296 0.404 RESID 38 (D): CA 55.000 55.000 53.398 1.602 RESID 38 (D): CB 40.400 40.400 43.085 -2.685 RESID 38 (D): H 8.870 8.870 8.604 0.266 RESID 39 (V): N 126.000 126.000 123.247 2.753 RESID 39 (V): HA 3.360 3.360 3.792 -0.432 RESID 39 (V): CA 61.100 61.100 60.292 0.808 RESID 39 (V): CB 32.200 32.200 32.279 -0.079 RESID 39 (V): H 8.650 8.650 8.356 0.294 RESID 40 (P): HA 4.250 4.250 4.340 -0.090 RESID 40 (P): C 175.800 175.800 176.610 -0.810 RESID 40 (P): CA 62.200 62.200 62.600 -0.400 RESID 40 (P): CB 31.700 31.700 31.757 -0.057 RESID 41 (A): N 122.700 122.700 126.392 -3.692 RESID 41 (A): HA 4.180 4.180 4.080 0.100 RESID 41 (A): C 179.000 179.000 178.759 0.241 RESID 41 (A): CA 53.300 53.300 53.505 -0.205 RESID 41 (A): CB 18.300 18.300 19.071 -0.771 RESID 41 (A): H 8.280 8.280 8.474 -0.194 RESID 42 (G): N 109.800 109.800 111.770 -1.970 RESID 42 (G): C 173.800 173.800 173.980 -0.180 RESID 42 (G): CA 44.700 44.700 44.826 -0.126 RESID 42 (G): H 8.770 8.770 8.410 0.360 RESID 43 (W): N 120.300 120.300 123.042 -2.742 RESID 43 (W): HA 4.950 4.950 4.926 0.024 RESID 43 (W): C 174.900 174.900 176.302 -1.402 RESID 43 (W): CA 55.700 55.700 57.072 -1.372 RESID 43 (W): CB 32.000 32.000 30.096 1.904 RESID 43 (W): H 7.740 7.740 8.000 -0.260 RESID 44 (R): N 117.700 117.700 122.640 -4.940 RESID 44 (R): HA 4.720 4.720 4.740 -0.020 RESID 44 (R): C 174.900 174.900 175.159 -0.259 RESID 44 (R): CA 53.900 53.900 54.634 -0.734 RESID 44 (R): CB 33.200 33.200 32.595 0.605 RESID 44 (R): H 8.990 8.990 8.950 0.040 RESID 45 (V): N 122.800 122.800 125.326 -2.526 RESID 45 (V): HA 3.980 3.980 4.143 -0.163 RESID 45 (V): C 177.600 177.600 176.887 0.713 RESID 45 (V): CA 63.700 63.700 63.192 0.508 RESID 45 (V): CB 32.100 32.100 30.658 1.442 RESID 45 (V): H 8.720 8.720 8.683 0.037 RESID 46 (V): N 120.400 120.400 124.009 -3.609 RESID 46 (V): HA 4.680 4.680 4.159 0.521 RESID 46 (V): C 174.200 174.200 175.314 -1.114 RESID 46 (V): CA 60.500 60.500 63.510 -3.010 RESID 46 (V): CB 34.000 34.000 32.870 1.130 RESID 46 (V): H 9.060 9.060 8.693 0.367 RESID 47 (F): N 121.100 121.100 121.631 -0.531 RESID 47 (F): HA 4.450 4.450 4.643 -0.193 RESID 47 (F): CA 58.700 58.700 55.377 3.323 RESID 47 (F): CB 41.700 41.700 41.239 0.461 RESID 47 (F): H 7.680 7.680 8.227 -0.547 RESID 48 (G): N 112.600 112.600 112.668 -0.068 RESID 48 (G): C 174.700 174.700 173.888 0.812 RESID 48 (G): CA 42.000 42.000 44.383 -2.383 RESID 48 (G): H 7.380 7.380 8.669 -1.289 RESID 49 (E): N 120.600 120.600 119.003 1.597 RESID 49 (E): HA 4.230 4.230 4.198 0.032 RESID 49 (E): C 174.900 174.900 174.959 -0.059 RESID 49 (E): CA 56.300 56.300 57.204 -0.904 RESID 49 (E): CB 31.200 31.200 27.993 3.207 RESID 49 (E): H 8.510 8.510 8.428 0.082 RESID 50 (A): N 126.600 126.600 128.222 -1.622 RESID 50 (A): HA 4.640 4.640 4.475 0.165 RESID 50 (A): C 175.100 175.100 175.811 -0.711 RESID 50 (A): CA 51.400 51.400 50.103 1.296 RESID 50 (A): CB 23.200 23.200 22.552 0.648 RESID 50 (A): H 9.440 9.440 8.566 0.874 RESID 51 (S): N 115.100 115.100 114.656 0.444 RESID 51 (S): HA 4.740 4.740 4.083 0.657 RESID 51 (S): C 175.000 175.000 176.296 -1.296 RESID 51 (S): CA 58.100 58.100 58.096 0.003 RESID 51 (S): CB 64.700 64.700 64.127 0.572 RESID 51 (S): H 8.950 8.950 8.646 0.304 RESID 52 (R): N 123.500 123.500 127.788 -4.288 RESID 52 (R): HA 3.410 3.410 4.096 -0.686 RESID 52 (R): C 178.200 178.200 177.765 0.435 RESID 52 (R): CA 61.000 61.000 59.546 1.454 RESID 52 (R): CB 29.900 29.900 30.109 -0.209 RESID 52 (R): H 9.540 9.540 8.239 1.301 RESID 53 (A): N 118.000 118.000 120.759 -2.759 RESID 53 (A): HA 4.030 4.030 4.132 -0.102 RESID 53 (A): C 181.000 181.000 179.933 1.067 RESID 53 (A): CA 55.300 55.300 55.467 -0.167 RESID 53 (A): CB 18.100 18.100 17.631 0.469 RESID 53 (A): H 8.770 8.770 7.987 0.783 RESID 54 (S): N 115.300 115.300 115.451 -0.151 RESID 54 (S): HA 4.350 4.350 4.318 0.032 RESID 54 (S): C 177.500 177.500 177.118 0.382 RESID 54 (S): CA 61.900 61.900 62.377 -0.477 RESID 54 (S): CB 63.100 63.100 62.771 0.329 RESID 54 (S): H 8.140 8.140 7.827 0.313 RESID 55 (C): N 121.900 121.900 120.896 1.004 RESID 55 (C): HA 4.160 4.160 4.241 -0.081 RESID 55 (C): C 176.300 176.300 176.967 -0.667 RESID 55 (C): CA 64.300 64.300 64.678 -0.378 RESID 55 (C): CB 27.000 27.000 27.197 -0.197 RESID 55 (C): H 8.430 8.430 8.191 0.239 RESID 56 (V): N 121.100 121.100 120.920 0.180 RESID 56 (V): HA 3.490 3.490 3.601 -0.111 RESID 56 (V): C 177.800 177.800 178.088 -0.288 RESID 56 (V): CA 67.000 67.000 67.193 -0.193 RESID 56 (V): CB 31.600 31.600 31.684 -0.084 RESID 56 (V): H 8.750 8.750 8.721 0.029 RESID 57 (E): N 119.200 119.200 120.418 -1.218 RESID 57 (E): HA 4.070 4.070 4.049 0.021 RESID 57 (E): C 177.900 177.900 178.599 -0.699 RESID 57 (E): CA 59.300 59.300 59.363 -0.063 RESID 57 (E): CB 29.500 29.500 29.297 0.203 RESID 57 (E): H 7.780 7.780 8.306 -0.526 RESID 58 (Y): N 119.400 119.400 120.106 -0.706 RESID 58 (Y): HA 3.890 3.890 4.195 -0.305 RESID 58 (Y): CA 62.200 62.200 62.188 0.012 RESID 58 (Y): CB 37.200 37.200 38.873 -1.673 RESID 58 (Y): H 7.700 7.700 8.269 -0.569 RESID 59 (V): N 121.500 121.500 118.212 3.288 RESID 59 (V): HA 3.360 3.360 3.711 -0.351 RESID 59 (V): C 176.300 176.300 177.467 -1.167 RESID 59 (V): CA 67.400 67.400 66.909 0.491 RESID 59 (V): CB 31.400 31.400 31.864 -0.464 RESID 59 (V): H 8.380 8.380 8.471 -0.091 RESID 60 (D): N 120.000 120.000 117.685 2.315 RESID 60 (D): HA 4.410 4.410 4.366 0.044 RESID 60 (D): C 178.300 178.300 179.124 -0.824 RESID 60 (D): CA 57.100 57.100 57.000 0.100 RESID 60 (D): CB 40.600 40.600 41.137 -0.537 RESID 60 (D): H 8.580 8.580 7.997 0.583 RESID 61 (Q): N 114.500 114.500 117.836 -3.336 RESID 61 (Q): HA 4.010 4.010 4.213 -0.203 RESID 61 (Q): C 176.700 176.700 177.669 -0.969 RESID 61 (Q): CA 56.700 56.700 57.782 -1.082 RESID 61 (Q): CB 28.800 28.800 28.882 -0.082 RESID 61 (Q): H 7.810 7.810 7.774 0.036 RESID 62 (H): N 115.100 115.100 117.410 -2.310 RESID 62 (H): HA 4.380 4.380 4.466 -0.086 RESID 62 (H): CA 57.300 57.300 55.540 1.760 RESID 62 (H): CB 29.000 29.000 29.494 -0.494 RESID 62 (H): H 7.730 7.730 7.515 0.215 RESID 63 (W): N 121.500 121.500 121.310 0.190 RESID 63 (W): CA 58.800 58.800 57.641 1.159 RESID 63 (W): CB 29.700 29.700 29.526 0.174 RESID 63 (W): H 8.180 8.180 7.250 0.930 RESID 64 (T): N 114.900 114.900 111.281 3.619 RESID 64 (T): HA 4.180 4.180 4.039 0.141 RESID 64 (T): CA 62.100 62.100 61.855 0.245 RESID 64 (T): CB 69.500 69.500 69.274 0.226 RESID 64 (T): H 7.940 7.940 7.303 0.637 RESID 65 (D): N 122.900 122.900 120.369 2.531 RESID 65 (D): CA 54.400 54.400 54.611 -0.211 RESID 65 (D): CB 41.100 41.100 40.729 0.371 RESID 65 (D): H 8.340 8.340 8.320 0.020 RESID 66 (I): N 122.200 122.200 121.870 0.330 RESID 66 (I): HA 4.160 4.160 4.209 -0.049 RESID 66 (I): CA 61.100 61.100 60.523 0.577 RESID 66 (I): CB 38.500 38.500 39.312 -0.812 RESID 66 (I): H 8.250 8.250 8.153 0.097 RESID 67 (R): N 124.000 124.000 123.105 0.895 RESID 67 (R): CA 53.900 53.900 56.632 -2.732 RESID 67 (R): CB 30.000 30.000 28.506 1.494 RESID 67 (R): H 8.490 8.490 8.592 -0.102 RESID 68 (P): HA 4.440 4.440 4.520 -0.080 RESID 68 (P): CA 63.100 63.100 62.630 0.470 RESID 68 (P): CB 32.100 32.100 32.525 -0.425 RESID 69 (K): HA 4.330 4.330 4.402 -0.072 RESID 69 (K): C 175.900 175.900 176.871 -0.971 RESID 69 (K): CA 56.300 56.300 55.614 0.686 RESID 69 (K): CB 33.000 33.000 32.149 0.851 RESID 69 (K): H 8.270 8.270 8.486 -0.216 RESID 70 (S): N 122.300 122.300 116.407 5.893 RESID 70 (S): HA 4.580 4.580 4.404 0.176 RESID 70 (S): CA 59.900 59.900 58.389 1.511 RESID 70 (S): CB 65.100 65.100 62.092 3.008 RESID 70 (S): H 8.140 8.140 8.044 0.096 RESID 75 (L): HA 4.320 4.320 4.313 0.007 RESID 75 (L): CA 55.400 55.400 55.802 -0.402 RESID 75 (L): CB 42.100 42.100 42.060 0.039 RESID 76 (A): N 124.000 124.000 121.613 2.387 RESID 76 (A): HA 4.330 4.330 4.240 0.090 RESID 76 (A): CA 52.700 52.700 52.708 -0.007 RESID 76 (A): CB 19.000 19.000 17.127 1.873 RESID 76 (A): H 8.200 8.200 8.079 0.121 RESID 77 (S): N 114.100 114.100 118.895 -4.795 RESID 77 (S): HA 4.450 4.450 4.034 0.416 RESID 77 (S): CA 58.200 58.200 61.056 -2.856 RESID 77 (S): CB 63.900 63.900 61.818 2.082 RESID 77 (S): H 8.210 8.210 8.689 -0.479 RESID 78 (G): N 110.500 110.500 109.285 1.215 RESID 78 (G): CA 45.400 45.400 45.811 -0.411 RESID 78 (G): H 8.390 8.390 8.262 0.128 RESID 79 (Q): N 119.600 119.600 121.058 -1.458 RESID 79 (Q): CA 55.600 55.600 55.136 0.464 RESID 79 (Q): CB 29.600 29.600 29.503 0.097 RESID 79 (Q): H 8.250 8.250 7.717 0.533 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.205 ----- ----- RESID 10 (D): -0.896 -0.007 0.394 0.196 0.855 -0.209 RESID 11 (N): -1.330 -0.065 ----- 0.372 0.745 0.500 RESID 12 (P): ----- 0.160 0.550 -0.657 0.033 ----- RESID 13 (F): 7.874 0.020 1.149 1.533 0.222 1.040 RESID 14 (D): -0.076 0.345 -0.608 -1.435 1.137 0.220 RESID 15 (D): 0.277 0.072 0.299 0.065 -1.739 0.043 RESID 16 (E): 3.198 -0.153 -1.255 -0.670 -0.830 0.025 RESID 17 (D): -2.165 0.266 -1.119 -1.465 0.182 -0.039 RESID 18 (G): -1.266 ----- -0.416 0.351 ----- 0.012 RESID 19 (M): -4.468 0.667 1.259 0.279 3.351 -0.372 RESID 20 (F): -0.177 0.361 -0.797 1.986 3.823 0.732 RESID 21 (F): -1.712 0.436 2.574 0.308 3.675 1.142 RESID 22 (V): -4.695 ----- -0.686 0.880 0.295 0.228 RESID 23 (L): -1.220 0.068 0.226 -1.197 1.360 0.616 RESID 24 (I): -0.415 0.180 0.816 -0.169 0.765 0.429 RESID 25 (N): -0.508 -0.133 2.134 -0.946 -2.773 -1.298 RESID 26 (D): -4.629 0.054 0.413 -0.744 -0.505 -0.396 RESID 27 (E): -0.002 0.239 -0.836 -0.386 0.667 -1.170 RESID 28 (E): -1.601 -0.295 -0.330 0.323 -0.967 -0.057 RESID 29 (Q): -0.741 0.081 -0.264 -1.354 0.049 0.100 RESID 30 (H): ----- 0.116 1.289 1.212 0.189 ----- RESID 31 (S): -2.964 -0.022 1.233 -0.641 2.217 0.186 RESID 32 (L): ----- 0.268 3.356 1.647 -0.953 ----- RESID 33 (W): -5.141 0.323 ----- -0.247 1.478 -0.164 RESID 34 (P): ----- -0.928 -0.209 -0.606 -1.501 ----- RESID 35 (T): -6.678 -0.585 0.879 -1.350 -0.366 -0.709 RESID 36 (F): -3.590 -0.053 -0.434 -0.757 -0.931 -0.763 RESID 37 (A): 3.504 0.086 2.124 -1.049 -0.860 -0.525 RESID 38 (D): 5.394 -0.404 0.404 1.602 -2.685 0.266 RESID 39 (V): 2.753 -0.432 ----- 0.808 -0.079 0.294 RESID 40 (P): ----- -0.090 -0.810 -0.400 -0.057 ----- RESID 41 (A): -3.692 0.100 0.241 -0.205 -0.771 -0.194 RESID 42 (G): -1.970 ----- -0.180 -0.126 ----- 0.360 RESID 43 (W): -2.742 0.024 -1.402 -1.372 1.904 -0.260 RESID 44 (R): -4.940 -0.020 -0.259 -0.734 0.605 0.040 RESID 45 (V): -2.526 -0.163 0.713 0.508 1.442 0.037 RESID 46 (V): -3.609 0.521 -1.114 -3.010 1.130 0.367 RESID 47 (F): -0.531 -0.193 ----- 3.323 0.461 -0.547 RESID 48 (G): -0.068 ----- 0.812 -2.383 ----- -1.289 RESID 49 (E): 1.597 0.032 -0.059 -0.904 3.207 0.082 RESID 50 (A): -1.622 0.165 -0.711 1.296 0.648 0.874 RESID 51 (S): 0.444 0.657 -1.296 0.003 0.572 0.304 RESID 52 (R): -4.288 -0.686 0.435 1.454 -0.209 1.301 RESID 53 (A): -2.759 -0.102 1.067 -0.167 0.469 0.783 RESID 54 (S): -0.151 0.032 0.382 -0.477 0.329 0.313 RESID 55 (C): 1.004 -0.081 -0.667 -0.378 -0.197 0.239 RESID 56 (V): 0.180 -0.111 -0.288 -0.193 -0.084 0.029 RESID 57 (E): -1.218 0.021 -0.699 -0.063 0.203 -0.526 RESID 58 (Y): -0.706 -0.305 ----- 0.012 -1.673 -0.569 RESID 59 (V): 3.288 -0.351 -1.167 0.491 -0.464 -0.091 RESID 60 (D): 2.315 0.044 -0.824 0.100 -0.537 0.583 RESID 61 (Q): -3.336 -0.203 -0.969 -1.082 -0.082 0.036 RESID 62 (H): -2.310 -0.086 ----- 1.760 -0.494 0.215 RESID 63 (W): 0.190 ----- ----- 1.159 0.174 0.930 RESID 64 (T): 3.619 0.141 ----- 0.245 0.226 0.637 RESID 65 (D): 2.531 ----- ----- -0.211 0.371 0.020 RESID 66 (I): 0.330 -0.049 ----- 0.577 -0.812 0.097 RESID 67 (R): 0.895 ----- ----- -2.732 1.494 -0.102 RESID 68 (P): ----- -0.080 ----- 0.470 -0.425 ----- RESID 69 (K): ----- -0.072 -0.971 0.686 0.851 -0.216 RESID 70 (S): 5.893 0.176 ----- 1.511 3.008 0.096 RESID 75 (L): ----- 0.007 ----- -0.402 0.039 ----- RESID 76 (A): 2.387 0.090 ----- -0.007 1.873 0.121 RESID 77 (S): -4.795 0.416 ----- -2.856 2.082 -0.479 RESID 78 (G): 1.215 ----- ----- -0.411 ----- 0.128 RESID 79 (Q): -1.458 ----- ----- 0.464 0.097 0.533 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 58 Average Difference: 0.657 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 66 Average Difference: 0.003 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 48 Average Difference: -0.091 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 68 Average Difference: 0.076 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 63 Average Difference: -0.380 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 59 Average Difference: -0.067 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.909 -0.449 RESID 2 (P): CA 63.400 63.400 62.210 1.190 RESID 2 (P): CB 32.100 32.100 32.873 -0.773 RESID 3 (G): CA 45.100 45.100 44.857 0.243 RESID 10 (D): N 121.500 121.500 120.839 0.661 RESID 10 (D): HA 4.600 4.600 4.474 0.126 RESID 10 (D): C 175.300 175.300 175.239 0.061 RESID 10 (D): CA 54.500 54.500 55.012 -0.512 RESID 10 (D): CB 40.900 40.900 40.963 -0.063 RESID 10 (D): H 8.420 8.420 8.304 0.116 RESID 11 (N): N 118.400 118.400 121.077 -2.677 RESID 11 (N): HA 4.950 4.950 4.783 0.167 RESID 11 (N): CA 50.800 50.800 50.888 -0.088 RESID 11 (N): CB 39.100 39.100 40.484 -1.384 RESID 11 (N): H 8.270 8.270 8.134 0.136 RESID 12 (P): HA 4.380 4.380 4.321 0.059 RESID 12 (P): C 177.100 177.100 177.559 -0.459 RESID 12 (P): CA 63.700 63.700 64.418 -0.718 RESID 12 (P): CB 31.900 31.900 31.756 0.144 RESID 13 (F): N 117.500 117.500 112.076 5.424 RESID 13 (F): HA 4.500 4.500 4.407 0.093 RESID 13 (F): C 175.700 175.700 175.107 0.593 RESID 13 (F): CA 58.300 58.300 56.513 1.787 RESID 13 (F): CB 38.700 38.700 37.441 1.259 RESID 13 (F): H 8.120 8.120 7.180 0.940 RESID 14 (D): N 120.000 120.000 119.576 0.424 RESID 14 (D): HA 4.620 4.620 4.390 0.230 RESID 14 (D): C 175.800 175.800 175.582 0.218 RESID 14 (D): CA 54.400 54.400 53.050 1.350 RESID 14 (D): CB 41.400 41.400 41.700 -0.300 RESID 14 (D): H 8.010 8.010 7.405 0.605 RESID 15 (D): N 119.900 119.900 121.249 -1.349 RESID 15 (D): HA 4.610 4.610 4.532 0.078 RESID 15 (D): C 176.700 176.700 177.836 -1.136 RESID 15 (D): CA 54.500 54.500 55.009 -0.509 RESID 15 (D): CB 41.200 41.200 42.695 -1.495 RESID 15 (D): H 7.900 7.900 7.573 0.327 RESID 16 (E): N 122.700 122.700 125.587 -2.887 RESID 16 (E): HA 4.230 4.230 4.061 0.169 RESID 16 (E): C 176.600 176.600 177.037 -0.437 RESID 16 (E): CA 57.400 57.400 58.947 -1.547 RESID 16 (E): CB 30.100 30.100 29.382 0.718 RESID 16 (E): H 8.610 8.610 8.815 -0.205 RESID 17 (D): N 119.500 119.500 118.897 0.603 RESID 17 (D): HA 4.850 4.850 4.562 0.288 RESID 17 (D): C 176.300 176.300 176.904 -0.604 RESID 17 (D): CA 54.300 54.300 55.175 -0.875 RESID 17 (D): CB 41.600 41.600 40.938 0.662 RESID 17 (D): H 8.490 8.490 8.339 0.151 RESID 18 (G): N 107.700 107.700 108.168 -0.468 RESID 18 (G): C 172.700 172.700 172.900 -0.200 RESID 18 (G): CA 44.900 44.900 44.510 0.390 RESID 18 (G): H 8.070 8.070 7.713 0.357 RESID 19 (M): N 117.400 117.400 123.289 -5.889 RESID 19 (M): HA 4.890 4.890 4.143 0.747 RESID 19 (M): C 176.000 176.000 175.178 0.822 RESID 19 (M): CA 53.700 53.700 56.367 -2.667 RESID 19 (M): CB 35.100 35.100 32.596 2.504 RESID 19 (M): H 7.820 7.820 8.107 -0.287 RESID 20 (F): N 120.100 120.100 120.302 -0.202 RESID 20 (F): HA 5.010 5.010 4.580 0.430 RESID 20 (F): C 174.200 174.200 174.911 -0.711 RESID 20 (F): CA 57.400 57.400 55.081 2.319 RESID 20 (F): CB 45.800 45.800 42.149 3.651 RESID 20 (F): H 9.370 9.370 8.720 0.650 RESID 21 (F): N 115.200 115.200 116.209 -1.009 RESID 21 (F): HA 5.630 5.630 5.374 0.256 RESID 21 (F): C 177.500 177.500 175.004 2.496 RESID 21 (F): CA 55.500 55.500 55.215 0.285 RESID 21 (F): CB 44.100 44.100 40.635 3.465 RESID 21 (F): H 9.600 9.600 8.379 1.221 RESID 22 (V): N 116.600 116.600 120.931 -4.331 RESID 22 (V): C 175.000 175.000 175.286 -0.286 RESID 22 (V): CA 62.700 62.700 62.077 0.623 RESID 22 (V): CB 32.800 32.800 32.410 0.390 RESID 22 (V): H 8.750 8.750 8.618 0.132 RESID 23 (L): N 126.500 126.500 128.181 -1.681 RESID 23 (L): HA 5.640 5.640 5.437 0.203 RESID 23 (L): C 176.200 176.200 175.539 0.661 RESID 23 (L): CA 51.800 51.800 53.407 -1.607 RESID 23 (L): CB 46.700 46.700 46.111 0.589 RESID 23 (L): H 9.530 9.530 8.925 0.605 RESID 24 (I): N 117.700 117.700 118.840 -1.140 RESID 24 (I): HA 5.690 5.690 5.322 0.368 RESID 24 (I): C 174.300 174.300 173.390 0.910 RESID 24 (I): CA 58.900 58.900 58.985 -0.085 RESID 24 (I): CB 43.600 43.600 42.465 1.135 RESID 24 (I): H 9.300 9.300 8.991 0.309 RESID 25 (N): N 122.500 122.500 125.601 -3.101 RESID 25 (N): HA 4.700 4.700 4.950 -0.250 RESID 25 (N): C 177.700 177.700 176.114 1.586 RESID 25 (N): CA 49.700 49.700 50.856 -1.156 RESID 25 (N): CB 37.600 37.600 39.503 -1.903 RESID 25 (N): H 7.300 7.300 8.504 -1.204 RESID 26 (D): N 118.100 118.100 123.350 -5.250 RESID 26 (D): HA 4.360 4.360 4.338 0.022 RESID 26 (D): C 176.700 176.700 176.012 0.688 RESID 26 (D): CA 56.500 56.500 56.739 -0.238 RESID 26 (D): CB 39.900 39.900 40.507 -0.607 RESID 26 (D): H 8.340 8.340 8.482 -0.142 RESID 27 (E): N 117.600 117.600 117.392 0.208 RESID 27 (E): HA 4.540 4.540 4.289 0.251 RESID 27 (E): C 175.100 175.100 175.777 -0.677 RESID 27 (E): CA 55.700 55.700 55.941 -0.241 RESID 27 (E): CB 29.500 29.500 29.035 0.465 RESID 27 (E): H 7.190 7.190 8.271 -1.081 RESID 28 (E): N 112.800 112.800 114.305 -1.505 RESID 28 (E): HA 3.590 3.590 3.672 -0.082 RESID 28 (E): C 175.200 175.200 175.111 0.089 RESID 28 (E): CA 57.800 57.800 57.134 0.666 RESID 28 (E): CB 26.500 26.500 26.887 -0.387 RESID 28 (E): H 8.050 8.050 8.117 -0.067 RESID 29 (Q): N 117.200 117.200 117.707 -0.507 RESID 29 (Q): HA 4.280 4.280 4.442 -0.162 RESID 29 (Q): C 174.600 174.600 174.969 -0.369 RESID 29 (Q): CA 54.900 54.900 55.087 -0.187 RESID 29 (Q): CB 29.300 29.300 30.019 -0.719 RESID 29 (Q): H 7.840 7.840 7.401 0.439 RESID 30 (H): HA 6.060 6.060 5.435 0.625 RESID 30 (H): C 175.900 175.900 174.877 1.023 RESID 30 (H): CA 54.700 54.700 56.306 -1.606 RESID 30 (H): CB 32.900 32.900 31.218 1.681 RESID 31 (S): N 113.100 113.100 116.131 -3.031 RESID 31 (S): HA 4.740 4.740 4.760 -0.020 RESID 31 (S): C 173.200 173.200 172.124 1.076 RESID 31 (S): CA 57.400 57.400 57.197 0.203 RESID 31 (S): CB 66.600 66.600 65.257 1.343 RESID 31 (S): H 8.850 8.850 8.956 -0.106 RESID 32 (L): HA 5.360 5.360 5.060 0.300 RESID 32 (L): C 178.200 178.200 174.891 3.309 RESID 32 (L): CA 56.000 56.000 54.529 1.471 RESID 32 (L): CB 43.700 43.700 45.085 -1.385 RESID 33 (W): N 123.400 123.400 129.043 -5.643 RESID 33 (W): HA 5.300 5.300 4.936 0.364 RESID 33 (W): CA 54.100 54.100 54.181 -0.081 RESID 33 (W): CB 35.500 35.500 33.466 2.034 RESID 33 (W): H 9.170 9.170 9.189 -0.019 RESID 34 (P): HA 3.810 3.810 4.408 -0.598 RESID 34 (P): C 177.400 177.400 177.181 0.219 RESID 34 (P): CA 61.800 61.800 62.296 -0.496 RESID 34 (P): CB 32.000 32.000 32.939 -0.939 RESID 35 (T): N 107.700 107.700 115.937 -8.237 RESID 35 (T): HA 3.730 3.730 4.230 -0.500 RESID 35 (T): C 176.100 176.100 175.575 0.525 RESID 35 (T): CA 63.600 63.600 64.853 -1.253 RESID 35 (T): CB 68.200 68.200 68.409 -0.209 RESID 35 (T): H 7.260 7.260 8.036 -0.776 RESID 36 (F): N 114.500 114.500 118.155 -3.655 RESID 36 (F): HA 4.510 4.510 4.469 0.041 RESID 36 (F): C 174.500 174.500 175.408 -0.908 RESID 36 (F): CA 56.900 56.900 58.399 -1.499 RESID 36 (F): CB 37.600 37.600 38.399 -0.799 RESID 36 (F): H 6.770 6.770 7.359 -0.589 RESID 37 (A): N 125.300 125.300 120.902 4.398 RESID 37 (A): HA 4.710 4.710 4.430 0.280 RESID 37 (A): C 177.300 177.300 176.103 1.197 RESID 37 (A): CA 50.200 50.200 50.637 -0.437 RESID 37 (A): CB 20.400 20.400 21.173 -0.773 RESID 37 (A): H 6.950 6.950 7.184 -0.234 RESID 38 (D): N 124.500 124.500 120.782 3.718 RESID 38 (D): HA 4.480 4.480 4.911 -0.431 RESID 38 (D): C 176.700 176.700 176.509 0.191 RESID 38 (D): CA 55.000 55.000 53.889 1.111 RESID 38 (D): CB 40.400 40.400 42.443 -2.043 RESID 38 (D): H 8.870 8.870 8.729 0.141 RESID 39 (V): N 126.000 126.000 123.089 2.911 RESID 39 (V): HA 3.360 3.360 3.717 -0.357 RESID 39 (V): CA 61.100 61.100 60.905 0.195 RESID 39 (V): CB 32.200 32.200 31.459 0.742 RESID 39 (V): H 8.650 8.650 8.425 0.225 RESID 40 (P): HA 4.250 4.250 4.384 -0.134 RESID 40 (P): C 175.800 175.800 176.064 -0.264 RESID 40 (P): CA 62.200 62.200 62.435 -0.235 RESID 40 (P): CB 31.700 31.700 31.818 -0.118 RESID 41 (A): N 122.700 122.700 125.917 -3.217 RESID 41 (A): HA 4.180 4.180 4.053 0.127 RESID 41 (A): C 179.000 179.000 178.582 0.418 RESID 41 (A): CA 53.300 53.300 53.548 -0.248 RESID 41 (A): CB 18.300 18.300 18.932 -0.632 RESID 41 (A): H 8.280 8.280 8.457 -0.177 RESID 42 (G): N 109.800 109.800 111.354 -1.554 RESID 42 (G): C 173.800 173.800 173.972 -0.172 RESID 42 (G): CA 44.700 44.700 44.832 -0.132 RESID 42 (G): H 8.770 8.770 8.260 0.510 RESID 43 (W): N 120.300 120.300 123.240 -2.940 RESID 43 (W): HA 4.950 4.950 4.994 -0.044 RESID 43 (W): C 174.900 174.900 176.005 -1.105 RESID 43 (W): CA 55.700 55.700 56.779 -1.079 RESID 43 (W): CB 32.000 32.000 29.523 2.477 RESID 43 (W): H 7.740 7.740 7.912 -0.172 RESID 44 (R): N 117.700 117.700 123.095 -5.395 RESID 44 (R): HA 4.720 4.720 4.731 -0.011 RESID 44 (R): C 174.900 174.900 175.236 -0.336 RESID 44 (R): CA 53.900 53.900 54.676 -0.776 RESID 44 (R): CB 33.200 33.200 32.223 0.977 RESID 44 (R): H 8.990 8.990 9.039 -0.049 RESID 45 (V): N 122.800 122.800 125.453 -2.653 RESID 45 (V): HA 3.980 3.980 4.086 -0.106 RESID 45 (V): C 177.600 177.600 176.532 1.068 RESID 45 (V): CA 63.700 63.700 63.697 0.003 RESID 45 (V): CB 32.100 32.100 31.913 0.187 RESID 45 (V): H 8.720 8.720 8.644 0.076 RESID 46 (V): N 120.400 120.400 124.425 -4.025 RESID 46 (V): HA 4.680 4.680 4.228 0.452 RESID 46 (V): C 174.200 174.200 175.090 -0.890 RESID 46 (V): CA 60.500 60.500 62.581 -2.081 RESID 46 (V): CB 34.000 34.000 33.232 0.768 RESID 46 (V): H 9.060 9.060 8.821 0.239 RESID 47 (F): N 121.100 121.100 122.195 -1.095 RESID 47 (F): HA 4.450 4.450 4.643 -0.193 RESID 47 (F): CA 58.700 58.700 56.623 2.077 RESID 47 (F): CB 41.700 41.700 41.573 0.127 RESID 47 (F): H 7.680 7.680 8.236 -0.556 RESID 48 (G): N 112.600 112.600 112.836 -0.236 RESID 48 (G): C 174.700 174.700 173.905 0.795 RESID 48 (G): CA 42.000 42.000 44.317 -2.317 RESID 48 (G): H 7.380 7.380 8.311 -0.931 RESID 49 (E): N 120.600 120.600 119.804 0.796 RESID 49 (E): HA 4.230 4.230 4.408 -0.178 RESID 49 (E): C 174.900 174.900 175.512 -0.612 RESID 49 (E): CA 56.300 56.300 58.117 -1.817 RESID 49 (E): CB 31.200 31.200 28.951 2.249 RESID 49 (E): H 8.510 8.510 8.677 -0.167 RESID 50 (A): N 126.600 126.600 127.793 -1.193 RESID 50 (A): HA 4.640 4.640 4.769 -0.129 RESID 50 (A): C 175.100 175.100 175.414 -0.314 RESID 50 (A): CA 51.400 51.400 50.411 0.989 RESID 50 (A): CB 23.200 23.200 23.143 0.057 RESID 50 (A): H 9.440 9.440 8.632 0.808 RESID 51 (S): N 115.100 115.100 114.880 0.220 RESID 51 (S): HA 4.740 4.740 4.236 0.504 RESID 51 (S): C 175.000 175.000 175.705 -0.705 RESID 51 (S): CA 58.100 58.100 57.994 0.106 RESID 51 (S): CB 64.700 64.700 63.662 1.038 RESID 51 (S): H 8.950 8.950 8.718 0.232 RESID 52 (R): N 123.500 123.500 126.309 -2.809 RESID 52 (R): HA 3.410 3.410 3.862 -0.452 RESID 52 (R): C 178.200 178.200 177.807 0.393 RESID 52 (R): CA 61.000 61.000 59.680 1.320 RESID 52 (R): CB 29.900 29.900 29.725 0.175 RESID 52 (R): H 9.540 9.540 8.516 1.024 RESID 53 (A): N 118.000 118.000 119.691 -1.691 RESID 53 (A): HA 4.030 4.030 4.085 -0.055 RESID 53 (A): C 181.000 181.000 179.958 1.042 RESID 53 (A): CA 55.300 55.300 55.130 0.170 RESID 53 (A): CB 18.100 18.100 17.645 0.455 RESID 53 (A): H 8.770 8.770 8.652 0.118 RESID 54 (S): N 115.300 115.300 115.329 -0.029 RESID 54 (S): HA 4.350 4.350 4.123 0.227 RESID 54 (S): C 177.500 177.500 176.468 1.032 RESID 54 (S): CA 61.900 61.900 62.027 -0.127 RESID 54 (S): CB 63.100 63.100 62.464 0.636 RESID 54 (S): H 8.140 8.140 7.672 0.468 RESID 55 (C): N 121.900 121.900 120.113 1.787 RESID 55 (C): HA 4.160 4.160 3.730 0.430 RESID 55 (C): C 176.300 176.300 176.730 -0.430 RESID 55 (C): CA 64.300 64.300 63.928 0.372 RESID 55 (C): CB 27.000 27.000 26.858 0.142 RESID 55 (C): H 8.430 8.430 7.803 0.627 RESID 56 (V): N 121.100 121.100 120.258 0.842 RESID 56 (V): HA 3.490 3.490 3.605 -0.115 RESID 56 (V): C 177.800 177.800 178.224 -0.424 RESID 56 (V): CA 67.000 67.000 66.980 0.021 RESID 56 (V): CB 31.600 31.600 31.011 0.589 RESID 56 (V): H 8.750 8.750 8.511 0.239 RESID 57 (E): N 119.200 119.200 120.318 -1.118 RESID 57 (E): HA 4.070 4.070 3.956 0.114 RESID 57 (E): C 177.900 177.900 178.560 -0.660 RESID 57 (E): CA 59.300 59.300 59.804 -0.504 RESID 57 (E): CB 29.500 29.500 29.710 -0.210 RESID 57 (E): H 7.780 7.780 8.182 -0.402 RESID 58 (Y): N 119.400 119.400 120.124 -0.724 RESID 58 (Y): HA 3.890 3.890 4.207 -0.317 RESID 58 (Y): CA 62.200 62.200 61.993 0.207 RESID 58 (Y): CB 37.200 37.200 38.624 -1.424 RESID 58 (Y): H 7.700 7.700 8.124 -0.424 RESID 59 (V): N 121.500 121.500 119.385 2.115 RESID 59 (V): HA 3.360 3.360 3.269 0.091 RESID 59 (V): C 176.300 176.300 177.378 -1.078 RESID 59 (V): CA 67.400 67.400 67.009 0.391 RESID 59 (V): CB 31.400 31.400 31.315 0.085 RESID 59 (V): H 8.380 8.380 8.148 0.232 RESID 60 (D): N 120.000 120.000 118.119 1.881 RESID 60 (D): HA 4.410 4.410 4.730 -0.320 RESID 60 (D): C 178.300 178.300 178.770 -0.470 RESID 60 (D): CA 57.100 57.100 57.225 -0.126 RESID 60 (D): CB 40.600 40.600 41.091 -0.491 RESID 60 (D): H 8.580 8.580 8.141 0.439 RESID 61 (Q): N 114.500 114.500 116.362 -1.862 RESID 61 (Q): HA 4.010 4.010 4.225 -0.215 RESID 61 (Q): C 176.700 176.700 177.658 -0.958 RESID 61 (Q): CA 56.700 56.700 57.655 -0.955 RESID 61 (Q): CB 28.800 28.800 29.046 -0.246 RESID 61 (Q): H 7.810 7.810 7.769 0.041 RESID 62 (H): N 115.100 115.100 118.324 -3.224 RESID 62 (H): HA 4.380 4.380 4.467 -0.087 RESID 62 (H): CA 57.300 57.300 56.394 0.906 RESID 62 (H): CB 29.000 29.000 28.610 0.390 RESID 62 (H): H 7.730 7.730 7.538 0.192 RESID 63 (W): N 121.500 121.500 119.551 1.949 RESID 63 (W): CA 58.800 58.800 59.569 -0.769 RESID 63 (W): CB 29.700 29.700 28.842 0.858 RESID 63 (W): H 8.180 8.180 7.600 0.580 RESID 64 (T): N 114.900 114.900 113.663 1.237 RESID 64 (T): HA 4.180 4.180 4.028 0.152 RESID 64 (T): CA 62.100 62.100 64.680 -2.580 RESID 64 (T): CB 69.500 69.500 68.936 0.564 RESID 64 (T): H 7.940 7.940 7.922 0.018 RESID 65 (D): N 122.900 122.900 121.619 1.281 RESID 65 (D): CA 54.400 54.400 54.433 -0.033 RESID 65 (D): CB 41.100 41.100 41.771 -0.671 RESID 65 (D): H 8.340 8.340 8.328 0.012 RESID 66 (I): N 122.200 122.200 122.161 0.039 RESID 66 (I): HA 4.160 4.160 4.604 -0.444 RESID 66 (I): CA 61.100 61.100 60.404 0.696 RESID 66 (I): CB 38.500 38.500 40.284 -1.784 RESID 66 (I): H 8.250 8.250 8.550 -0.300 RESID 67 (R): N 124.000 124.000 129.644 -5.644 RESID 67 (R): CA 53.900 53.900 59.441 -5.541 RESID 67 (R): CB 30.000 30.000 28.258 1.742 RESID 67 (R): H 8.490 8.490 8.470 0.020 RESID 68 (P): HA 4.440 4.440 4.285 0.155 RESID 68 (P): CA 63.100 63.100 63.403 -0.303 RESID 68 (P): CB 32.100 32.100 31.819 0.281 RESID 69 (K): HA 4.330 4.330 4.047 0.283 RESID 69 (K): C 175.900 175.900 175.228 0.672 RESID 69 (K): CA 56.300 56.300 57.110 -0.810 RESID 69 (K): CB 33.000 33.000 31.129 1.871 RESID 69 (K): H 8.270 8.270 7.979 0.291 RESID 70 (S): N 122.300 122.300 118.763 3.537 RESID 70 (S): HA 4.580 4.580 4.638 -0.058 RESID 70 (S): CA 59.900 59.900 57.605 2.295 RESID 70 (S): CB 65.100 65.100 64.264 0.836 RESID 70 (S): H 8.140 8.140 8.183 -0.043 RESID 75 (L): HA 4.320 4.320 4.340 -0.020 RESID 75 (L): CA 55.400 55.400 54.809 0.591 RESID 75 (L): CB 42.100 42.100 43.468 -1.369 RESID 76 (A): N 124.000 124.000 127.995 -3.995 RESID 76 (A): HA 4.330 4.330 4.440 -0.110 RESID 76 (A): CA 52.700 52.700 51.205 1.495 RESID 76 (A): CB 19.000 19.000 19.601 -0.601 RESID 76 (A): H 8.200 8.200 8.253 -0.053 RESID 77 (S): N 114.100 114.100 114.441 -0.341 RESID 77 (S): HA 4.450 4.450 4.288 0.162 RESID 77 (S): CA 58.200 58.200 57.850 0.350 RESID 77 (S): CB 63.900 63.900 63.759 0.141 RESID 77 (S): H 8.210 8.210 8.032 0.178 RESID 78 (G): N 110.500 110.500 114.091 -3.591 RESID 78 (G): CA 45.400 45.400 44.973 0.427 RESID 78 (G): H 8.390 8.390 8.601 -0.211 RESID 79 (Q): N 119.600 119.600 121.441 -1.841 RESID 79 (Q): CA 55.600 55.600 55.227 0.373 RESID 79 (Q): CB 29.600 29.600 30.785 -1.185 RESID 79 (Q): H 8.250 8.250 8.001 0.249 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.243 ----- ----- RESID 10 (D): 0.661 0.126 0.061 -0.512 -0.063 0.116 RESID 11 (N): -2.677 0.167 ----- -0.088 -1.384 0.136 RESID 12 (P): ----- 0.059 -0.459 -0.718 0.144 ----- RESID 13 (F): 5.424 0.093 0.593 1.787 1.259 0.940 RESID 14 (D): 0.424 0.230 0.218 1.350 -0.300 0.605 RESID 15 (D): -1.349 0.078 -1.136 -0.509 -1.495 0.327 RESID 16 (E): -2.887 0.169 -0.437 -1.547 0.718 -0.205 RESID 17 (D): 0.603 0.288 -0.604 -0.875 0.662 0.151 RESID 18 (G): -0.468 ----- -0.200 0.390 ----- 0.357 RESID 19 (M): -5.889 0.747 0.822 -2.667 2.504 -0.287 RESID 20 (F): -0.202 0.430 -0.711 2.319 3.651 0.650 RESID 21 (F): -1.009 0.256 2.496 0.285 3.465 1.221 RESID 22 (V): -4.331 ----- -0.286 0.623 0.390 0.132 RESID 23 (L): -1.681 0.203 0.661 -1.607 0.589 0.605 RESID 24 (I): -1.140 0.368 0.910 -0.085 1.135 0.309 RESID 25 (N): -3.101 -0.250 1.586 -1.156 -1.903 -1.204 RESID 26 (D): -5.250 0.022 0.688 -0.238 -0.607 -0.142 RESID 27 (E): 0.208 0.251 -0.677 -0.241 0.465 -1.081 RESID 28 (E): -1.505 -0.082 0.089 0.666 -0.387 -0.067 RESID 29 (Q): -0.507 -0.162 -0.369 -0.187 -0.719 0.439 RESID 30 (H): ----- 0.625 1.023 -1.606 1.681 ----- RESID 31 (S): -3.031 -0.020 1.076 0.203 1.343 -0.106 RESID 32 (L): ----- 0.300 3.309 1.471 -1.385 ----- RESID 33 (W): -5.643 0.364 ----- -0.081 2.034 -0.019 RESID 34 (P): ----- -0.598 0.219 -0.496 -0.939 ----- RESID 35 (T): -8.237 -0.500 0.525 -1.253 -0.209 -0.776 RESID 36 (F): -3.655 0.041 -0.908 -1.499 -0.799 -0.589 RESID 37 (A): 4.398 0.280 1.197 -0.437 -0.773 -0.234 RESID 38 (D): 3.718 -0.431 0.191 1.111 -2.043 0.141 RESID 39 (V): 2.911 -0.357 ----- 0.195 0.742 0.225 RESID 40 (P): ----- -0.134 -0.264 -0.235 -0.118 ----- RESID 41 (A): -3.217 0.127 0.418 -0.248 -0.632 -0.177 RESID 42 (G): -1.554 ----- -0.172 -0.132 ----- 0.510 RESID 43 (W): -2.940 -0.044 -1.105 -1.079 2.477 -0.172 RESID 44 (R): -5.395 -0.011 -0.336 -0.776 0.977 -0.049 RESID 45 (V): -2.653 -0.106 1.068 0.003 0.187 0.076 RESID 46 (V): -4.025 0.452 -0.890 -2.081 0.768 0.239 RESID 47 (F): -1.095 -0.193 ----- 2.077 0.127 -0.556 RESID 48 (G): -0.236 ----- 0.795 -2.317 ----- -0.931 RESID 49 (E): 0.796 -0.178 -0.612 -1.817 2.249 -0.167 RESID 50 (A): -1.193 -0.129 -0.314 0.989 0.057 0.808 RESID 51 (S): 0.220 0.504 -0.705 0.106 1.038 0.232 RESID 52 (R): -2.809 -0.452 0.393 1.320 0.175 1.024 RESID 53 (A): -1.691 -0.055 1.042 0.170 0.455 0.118 RESID 54 (S): -0.029 0.227 1.032 -0.127 0.636 0.468 RESID 55 (C): 1.787 0.430 -0.430 0.372 0.142 0.627 RESID 56 (V): 0.842 -0.115 -0.424 0.021 0.589 0.239 RESID 57 (E): -1.118 0.114 -0.660 -0.504 -0.210 -0.402 RESID 58 (Y): -0.724 -0.317 ----- 0.207 -1.424 -0.424 RESID 59 (V): 2.115 0.091 -1.078 0.391 0.085 0.232 RESID 60 (D): 1.881 -0.320 -0.470 -0.126 -0.491 0.439 RESID 61 (Q): -1.862 -0.215 -0.958 -0.955 -0.246 0.041 RESID 62 (H): -3.224 -0.087 ----- 0.906 0.390 0.192 RESID 63 (W): 1.949 ----- ----- -0.769 0.858 0.580 RESID 64 (T): 1.237 0.152 ----- -2.580 0.564 0.018 RESID 65 (D): 1.281 ----- ----- -0.033 -0.671 0.012 RESID 66 (I): 0.039 -0.444 ----- 0.696 -1.784 -0.300 RESID 67 (R): -5.644 ----- ----- -5.541 1.742 0.020 RESID 68 (P): ----- 0.155 ----- -0.303 0.281 ----- RESID 69 (K): ----- 0.283 0.672 -0.810 1.871 0.291 RESID 70 (S): 3.537 -0.058 ----- 2.295 0.836 -0.043 RESID 75 (L): ----- -0.020 ----- 0.591 -1.369 ----- RESID 76 (A): -3.995 -0.110 ----- 1.495 -0.601 -0.053 RESID 77 (S): -0.341 0.162 ----- 0.350 0.141 0.178 RESID 78 (G): -3.591 ----- ----- 0.427 ----- -0.211 RESID 79 (Q): -1.841 ----- ----- 0.373 -1.185 0.249 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 58 Average Difference: 1.167 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 66 Average Difference: -0.011 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 48 Average Difference: -0.143 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 68 Average Difference: 0.171 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 63 Average Difference: -0.237 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 59 Average Difference: -0.081 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.673 -0.213 RESID 2 (P): CA 63.400 63.400 62.867 0.534 RESID 2 (P): CB 32.100 32.100 32.341 -0.241 RESID 3 (G): CA 45.100 45.100 44.842 0.258 RESID 10 (D): N 121.500 121.500 123.562 -2.062 RESID 10 (D): HA 4.600 4.600 4.409 0.191 RESID 10 (D): C 175.300 175.300 175.710 -0.410 RESID 10 (D): CA 54.500 54.500 55.703 -1.203 RESID 10 (D): CB 40.900 40.900 41.130 -0.230 RESID 10 (D): H 8.420 8.420 8.587 -0.167 RESID 11 (N): N 118.400 118.400 116.436 1.964 RESID 11 (N): HA 4.950 4.950 4.876 0.074 RESID 11 (N): CA 50.800 50.800 50.339 0.461 RESID 11 (N): CB 39.100 39.100 38.731 0.369 RESID 11 (N): H 8.270 8.270 7.941 0.329 RESID 12 (P): HA 4.380 4.380 4.399 -0.019 RESID 12 (P): C 177.100 177.100 175.359 1.741 RESID 12 (P): CA 63.700 63.700 62.984 0.716 RESID 12 (P): CB 31.900 31.900 31.600 0.300 RESID 13 (F): N 117.500 117.500 117.570 -0.070 RESID 13 (F): HA 4.500 4.500 4.652 -0.152 RESID 13 (F): C 175.700 175.700 175.257 0.443 RESID 13 (F): CA 58.300 58.300 55.856 2.444 RESID 13 (F): CB 38.700 38.700 39.073 -0.373 RESID 13 (F): H 8.120 8.120 7.409 0.711 RESID 14 (D): N 120.000 120.000 118.478 1.522 RESID 14 (D): HA 4.620 4.620 4.557 0.063 RESID 14 (D): C 175.800 175.800 175.728 0.072 RESID 14 (D): CA 54.400 54.400 53.780 0.620 RESID 14 (D): CB 41.400 41.400 40.616 0.784 RESID 14 (D): H 8.010 8.010 8.151 -0.141 RESID 15 (D): N 119.900 119.900 121.358 -1.458 RESID 15 (D): HA 4.610 4.610 4.757 -0.147 RESID 15 (D): C 176.700 176.700 177.508 -0.808 RESID 15 (D): CA 54.500 54.500 55.086 -0.586 RESID 15 (D): CB 41.200 41.200 41.945 -0.745 RESID 15 (D): H 7.900 7.900 8.141 -0.241 RESID 16 (E): N 122.700 122.700 124.535 -1.835 RESID 16 (E): HA 4.230 4.230 3.990 0.240 RESID 16 (E): C 176.600 176.600 177.058 -0.458 RESID 16 (E): CA 57.400 57.400 59.244 -1.844 RESID 16 (E): CB 30.100 30.100 29.422 0.678 RESID 16 (E): H 8.610 8.610 8.879 -0.269 RESID 17 (D): N 119.500 119.500 116.457 3.043 RESID 17 (D): HA 4.850 4.850 4.417 0.433 RESID 17 (D): C 176.300 176.300 176.876 -0.576 RESID 17 (D): CA 54.300 54.300 54.525 -0.225 RESID 17 (D): CB 41.600 41.600 40.326 1.274 RESID 17 (D): H 8.490 8.490 8.375 0.115 RESID 18 (G): N 107.700 107.700 108.395 -0.695 RESID 18 (G): C 172.700 172.700 173.077 -0.377 RESID 18 (G): CA 44.900 44.900 44.656 0.244 RESID 18 (G): H 8.070 8.070 7.544 0.526 RESID 19 (M): N 117.400 117.400 123.391 -5.991 RESID 19 (M): HA 4.890 4.890 4.168 0.722 RESID 19 (M): C 176.000 176.000 175.210 0.790 RESID 19 (M): CA 53.700 53.700 56.065 -2.365 RESID 19 (M): CB 35.100 35.100 32.797 2.303 RESID 19 (M): H 7.820 7.820 8.097 -0.277 RESID 20 (F): N 120.100 120.100 120.204 -0.104 RESID 20 (F): HA 5.010 5.010 4.579 0.431 RESID 20 (F): C 174.200 174.200 174.812 -0.612 RESID 20 (F): CA 57.400 57.400 54.889 2.510 RESID 20 (F): CB 45.800 45.800 41.953 3.847 RESID 20 (F): H 9.370 9.370 8.521 0.849 RESID 21 (F): N 115.200 115.200 115.567 -0.367 RESID 21 (F): HA 5.630 5.630 5.068 0.562 RESID 21 (F): C 177.500 177.500 174.483 3.017 RESID 21 (F): CA 55.500 55.500 55.308 0.192 RESID 21 (F): CB 44.100 44.100 40.709 3.391 RESID 21 (F): H 9.600 9.600 8.485 1.115 RESID 22 (V): N 116.600 116.600 120.690 -4.090 RESID 22 (V): C 175.000 175.000 175.297 -0.297 RESID 22 (V): CA 62.700 62.700 61.818 0.882 RESID 22 (V): CB 32.800 32.800 32.940 -0.140 RESID 22 (V): H 8.750 8.750 8.563 0.187 RESID 23 (L): N 126.500 126.500 127.671 -1.171 RESID 23 (L): HA 5.640 5.640 5.541 0.099 RESID 23 (L): C 176.200 176.200 175.714 0.486 RESID 23 (L): CA 51.800 51.800 53.469 -1.669 RESID 23 (L): CB 46.700 46.700 46.120 0.580 RESID 23 (L): H 9.530 9.530 8.794 0.736 RESID 24 (I): N 117.700 117.700 119.025 -1.325 RESID 24 (I): HA 5.690 5.690 5.453 0.237 RESID 24 (I): C 174.300 174.300 173.486 0.814 RESID 24 (I): CA 58.900 58.900 58.780 0.120 RESID 24 (I): CB 43.600 43.600 42.653 0.947 RESID 24 (I): H 9.300 9.300 9.054 0.246 RESID 25 (N): N 122.500 122.500 122.483 0.017 RESID 25 (N): HA 4.700 4.700 4.909 -0.209 RESID 25 (N): C 177.700 177.700 175.409 2.291 RESID 25 (N): CA 49.700 49.700 51.681 -1.980 RESID 25 (N): CB 37.600 37.600 41.346 -3.746 RESID 25 (N): H 7.300 7.300 8.572 -1.272 RESID 26 (D): N 118.100 118.100 122.279 -4.179 RESID 26 (D): HA 4.360 4.360 4.185 0.175 RESID 26 (D): C 176.700 176.700 176.894 -0.194 RESID 26 (D): CA 56.500 56.500 57.703 -1.203 RESID 26 (D): CB 39.900 39.900 40.736 -0.835 RESID 26 (D): H 8.340 8.340 8.851 -0.511 RESID 27 (E): N 117.600 117.600 117.543 0.057 RESID 27 (E): HA 4.540 4.540 4.170 0.370 RESID 27 (E): C 175.100 175.100 175.762 -0.662 RESID 27 (E): CA 55.700 55.700 55.845 -0.145 RESID 27 (E): CB 29.500 29.500 27.446 2.054 RESID 27 (E): H 7.190 7.190 8.453 -1.263 RESID 28 (E): N 112.800 112.800 115.035 -2.235 RESID 28 (E): HA 3.590 3.590 3.901 -0.311 RESID 28 (E): C 175.200 175.200 175.094 0.106 RESID 28 (E): CA 57.800 57.800 57.512 0.288 RESID 28 (E): CB 26.500 26.500 27.254 -0.754 RESID 28 (E): H 8.050 8.050 7.918 0.132 RESID 29 (Q): N 117.200 117.200 117.964 -0.764 RESID 29 (Q): HA 4.280 4.280 4.066 0.214 RESID 29 (Q): C 174.600 174.600 174.952 -0.352 RESID 29 (Q): CA 54.900 54.900 55.500 -0.600 RESID 29 (Q): CB 29.300 29.300 29.420 -0.120 RESID 29 (Q): H 7.840 7.840 7.675 0.165 RESID 30 (H): HA 6.060 6.060 5.824 0.236 RESID 30 (H): C 175.900 175.900 174.591 1.309 RESID 30 (H): CA 54.700 54.700 53.554 1.146 RESID 30 (H): CB 32.900 32.900 31.997 0.904 RESID 31 (S): N 113.100 113.100 117.236 -4.136 RESID 31 (S): HA 4.740 4.740 4.901 -0.161 RESID 31 (S): C 173.200 173.200 172.385 0.815 RESID 31 (S): CA 57.400 57.400 57.156 0.244 RESID 31 (S): CB 66.600 66.600 64.649 1.951 RESID 31 (S): H 8.850 8.850 9.205 -0.355 RESID 32 (L): HA 5.360 5.360 4.899 0.461 RESID 32 (L): C 178.200 178.200 174.906 3.294 RESID 32 (L): CA 56.000 56.000 54.668 1.332 RESID 32 (L): CB 43.700 43.700 44.967 -1.267 RESID 33 (W): N 123.400 123.400 128.133 -4.733 RESID 33 (W): HA 5.300 5.300 4.958 0.342 RESID 33 (W): CA 54.100 54.100 54.266 -0.166 RESID 33 (W): CB 35.500 35.500 33.755 1.745 RESID 33 (W): H 9.170 9.170 9.359 -0.189 RESID 34 (P): HA 3.810 3.810 4.448 -0.638 RESID 34 (P): C 177.400 177.400 177.364 0.036 RESID 34 (P): CA 61.800 61.800 62.202 -0.402 RESID 34 (P): CB 32.000 32.000 32.969 -0.969 RESID 35 (T): N 107.700 107.700 114.468 -6.768 RESID 35 (T): HA 3.730 3.730 4.255 -0.525 RESID 35 (T): C 176.100 176.100 175.017 1.083 RESID 35 (T): CA 63.600 63.600 64.961 -1.361 RESID 35 (T): CB 68.200 68.200 68.469 -0.269 RESID 35 (T): H 7.260 7.260 7.841 -0.581 RESID 36 (F): N 114.500 114.500 117.399 -2.899 RESID 36 (F): HA 4.510 4.510 4.556 -0.046 RESID 36 (F): C 174.500 174.500 174.561 -0.061 RESID 36 (F): CA 56.900 56.900 57.019 -0.119 RESID 36 (F): CB 37.600 37.600 38.363 -0.763 RESID 36 (F): H 6.770 6.770 7.180 -0.410 RESID 37 (A): N 125.300 125.300 121.706 3.594 RESID 37 (A): HA 4.710 4.710 4.554 0.156 RESID 37 (A): C 177.300 177.300 175.025 2.275 RESID 37 (A): CA 50.200 50.200 50.846 -0.646 RESID 37 (A): CB 20.400 20.400 21.174 -0.774 RESID 37 (A): H 6.950 6.950 7.346 -0.396 RESID 38 (D): N 124.500 124.500 120.093 4.407 RESID 38 (D): HA 4.480 4.480 4.809 -0.329 RESID 38 (D): C 176.700 176.700 176.075 0.625 RESID 38 (D): CA 55.000 55.000 53.406 1.594 RESID 38 (D): CB 40.400 40.400 42.513 -2.113 RESID 38 (D): H 8.870 8.870 8.486 0.384 RESID 39 (V): N 126.000 126.000 120.439 5.561 RESID 39 (V): HA 3.360 3.360 3.603 -0.243 RESID 39 (V): CA 61.100 61.100 60.704 0.396 RESID 39 (V): CB 32.200 32.200 31.929 0.271 RESID 39 (V): H 8.650 8.650 8.408 0.242 RESID 40 (P): HA 4.250 4.250 4.277 -0.027 RESID 40 (P): C 175.800 175.800 176.636 -0.836 RESID 40 (P): CA 62.200 62.200 62.405 -0.205 RESID 40 (P): CB 31.700 31.700 31.583 0.117 RESID 41 (A): N 122.700 122.700 126.165 -3.465 RESID 41 (A): HA 4.180 4.180 4.039 0.141 RESID 41 (A): C 179.000 179.000 178.634 0.366 RESID 41 (A): CA 53.300 53.300 53.595 -0.295 RESID 41 (A): CB 18.300 18.300 18.929 -0.629 RESID 41 (A): H 8.280 8.280 8.458 -0.178 RESID 42 (G): N 109.800 109.800 111.372 -1.572 RESID 42 (G): C 173.800 173.800 173.958 -0.158 RESID 42 (G): CA 44.700 44.700 44.861 -0.161 RESID 42 (G): H 8.770 8.770 8.278 0.492 RESID 43 (W): N 120.300 120.300 122.979 -2.679 RESID 43 (W): HA 4.950 4.950 5.021 -0.071 RESID 43 (W): C 174.900 174.900 176.186 -1.286 RESID 43 (W): CA 55.700 55.700 57.252 -1.552 RESID 43 (W): CB 32.000 32.000 29.523 2.477 RESID 43 (W): H 7.740 7.740 7.891 -0.151 RESID 44 (R): N 117.700 117.700 123.246 -5.546 RESID 44 (R): HA 4.720 4.720 4.699 0.021 RESID 44 (R): C 174.900 174.900 175.268 -0.368 RESID 44 (R): CA 53.900 53.900 55.042 -1.142 RESID 44 (R): CB 33.200 33.200 31.924 1.276 RESID 44 (R): H 8.990 8.990 8.971 0.019 RESID 45 (V): N 122.800 122.800 126.644 -3.844 RESID 45 (V): HA 3.980 3.980 4.164 -0.184 RESID 45 (V): C 177.600 177.600 176.743 0.857 RESID 45 (V): CA 63.700 63.700 63.845 -0.145 RESID 45 (V): CB 32.100 32.100 31.447 0.653 RESID 45 (V): H 8.720 8.720 8.729 -0.009 RESID 46 (V): N 120.400 120.400 126.161 -5.761 RESID 46 (V): HA 4.680 4.680 4.342 0.338 RESID 46 (V): C 174.200 174.200 175.325 -1.125 RESID 46 (V): CA 60.500 60.500 64.196 -3.696 RESID 46 (V): CB 34.000 34.000 32.960 1.040 RESID 46 (V): H 9.060 9.060 8.700 0.360 RESID 47 (F): N 121.100 121.100 121.546 -0.446 RESID 47 (F): HA 4.450 4.450 4.631 -0.181 RESID 47 (F): CA 58.700 58.700 55.180 3.520 RESID 47 (F): CB 41.700 41.700 40.453 1.247 RESID 47 (F): H 7.680 7.680 8.215 -0.535 RESID 48 (G): N 112.600 112.600 113.263 -0.663 RESID 48 (G): C 174.700 174.700 173.489 1.211 RESID 48 (G): CA 42.000 42.000 44.477 -2.478 RESID 48 (G): H 7.380 7.380 8.533 -1.153 RESID 49 (E): N 120.600 120.600 118.408 2.192 RESID 49 (E): HA 4.230 4.230 4.100 0.130 RESID 49 (E): C 174.900 174.900 175.633 -0.733 RESID 49 (E): CA 56.300 56.300 57.173 -0.873 RESID 49 (E): CB 31.200 31.200 28.509 2.691 RESID 49 (E): H 8.510 8.510 8.320 0.190 RESID 50 (A): N 126.600 126.600 126.920 -0.320 RESID 50 (A): HA 4.640 4.640 4.541 0.099 RESID 50 (A): C 175.100 175.100 175.428 -0.328 RESID 50 (A): CA 51.400 51.400 50.157 1.243 RESID 50 (A): CB 23.200 23.200 22.062 1.138 RESID 50 (A): H 9.440 9.440 8.381 1.059 RESID 51 (S): N 115.100 115.100 114.737 0.363 RESID 51 (S): HA 4.740 4.740 4.087 0.653 RESID 51 (S): C 175.000 175.000 176.006 -1.006 RESID 51 (S): CA 58.100 58.100 58.422 -0.322 RESID 51 (S): CB 64.700 64.700 63.855 0.845 RESID 51 (S): H 8.950 8.950 8.579 0.371 RESID 52 (R): N 123.500 123.500 128.878 -5.378 RESID 52 (R): HA 3.410 3.410 3.938 -0.528 RESID 52 (R): C 178.200 178.200 177.740 0.460 RESID 52 (R): CA 61.000 61.000 59.534 1.466 RESID 52 (R): CB 29.900 29.900 30.082 -0.182 RESID 52 (R): H 9.540 9.540 8.129 1.411 RESID 53 (A): N 118.000 118.000 121.065 -3.065 RESID 53 (A): HA 4.030 4.030 4.166 -0.136 RESID 53 (A): C 181.000 181.000 180.000 1.000 RESID 53 (A): CA 55.300 55.300 55.422 -0.122 RESID 53 (A): CB 18.100 18.100 17.661 0.439 RESID 53 (A): H 8.770 8.770 8.305 0.465 RESID 54 (S): N 115.300 115.300 115.345 -0.045 RESID 54 (S): HA 4.350 4.350 4.321 0.029 RESID 54 (S): C 177.500 177.500 176.973 0.527 RESID 54 (S): CA 61.900 61.900 62.088 -0.188 RESID 54 (S): CB 63.100 63.100 62.494 0.606 RESID 54 (S): H 8.140 8.140 7.882 0.258 RESID 55 (C): N 121.900 121.900 121.221 0.679 RESID 55 (C): HA 4.160 4.160 4.350 -0.190 RESID 55 (C): C 176.300 176.300 176.969 -0.669 RESID 55 (C): CA 64.300 64.300 64.774 -0.474 RESID 55 (C): CB 27.000 27.000 27.178 -0.178 RESID 55 (C): H 8.430 8.430 8.384 0.046 RESID 56 (V): N 121.100 121.100 120.616 0.484 RESID 56 (V): HA 3.490 3.490 3.699 -0.209 RESID 56 (V): C 177.800 177.800 178.036 -0.236 RESID 56 (V): CA 67.000 67.000 67.347 -0.347 RESID 56 (V): CB 31.600 31.600 31.665 -0.065 RESID 56 (V): H 8.750 8.750 8.668 0.082 RESID 57 (E): N 119.200 119.200 120.325 -1.125 RESID 57 (E): HA 4.070 4.070 4.069 0.001 RESID 57 (E): C 177.900 177.900 178.797 -0.897 RESID 57 (E): CA 59.300 59.300 59.489 -0.189 RESID 57 (E): CB 29.500 29.500 29.709 -0.209 RESID 57 (E): H 7.780 7.780 8.437 -0.657 RESID 58 (Y): N 119.400 119.400 120.998 -1.598 RESID 58 (Y): HA 3.890 3.890 4.257 -0.367 RESID 58 (Y): CA 62.200 62.200 62.159 0.041 RESID 58 (Y): CB 37.200 37.200 38.847 -1.647 RESID 58 (Y): H 7.700 7.700 8.275 -0.575 RESID 59 (V): N 121.500 121.500 119.772 1.728 RESID 59 (V): HA 3.360 3.360 3.765 -0.405 RESID 59 (V): C 176.300 176.300 177.697 -1.397 RESID 59 (V): CA 67.400 67.400 66.711 0.689 RESID 59 (V): CB 31.400 31.400 31.320 0.080 RESID 59 (V): H 8.380 8.380 8.488 -0.108 RESID 60 (D): N 120.000 120.000 118.288 1.712 RESID 60 (D): HA 4.410 4.410 4.539 -0.129 RESID 60 (D): C 178.300 178.300 179.566 -1.266 RESID 60 (D): CA 57.100 57.100 57.193 -0.093 RESID 60 (D): CB 40.600 40.600 41.084 -0.485 RESID 60 (D): H 8.580 8.580 8.331 0.249 RESID 61 (Q): N 114.500 114.500 117.698 -3.198 RESID 61 (Q): HA 4.010 4.010 4.057 -0.047 RESID 61 (Q): C 176.700 176.700 177.537 -0.837 RESID 61 (Q): CA 56.700 56.700 57.972 -1.272 RESID 61 (Q): CB 28.800 28.800 28.534 0.266 RESID 61 (Q): H 7.810 7.810 7.811 -0.001 RESID 62 (H): N 115.100 115.100 115.239 -0.139 RESID 62 (H): HA 4.380 4.380 4.559 -0.179 RESID 62 (H): CA 57.300 57.300 55.195 2.105 RESID 62 (H): CB 29.000 29.000 28.810 0.190 RESID 62 (H): H 7.730 7.730 7.328 0.402 RESID 63 (W): N 121.500 121.500 120.321 1.179 RESID 63 (W): CA 58.800 58.800 59.133 -0.333 RESID 63 (W): CB 29.700 29.700 29.909 -0.209 RESID 63 (W): H 8.180 8.180 7.165 1.015 RESID 64 (T): N 114.900 114.900 111.717 3.183 RESID 64 (T): HA 4.180 4.180 4.307 -0.127 RESID 64 (T): CA 62.100 62.100 63.490 -1.390 RESID 64 (T): CB 69.500 69.500 69.613 -0.113 RESID 64 (T): H 7.940 7.940 7.863 0.077 RESID 65 (D): N 122.900 122.900 121.240 1.660 RESID 65 (D): CA 54.400 54.400 53.236 1.164 RESID 65 (D): CB 41.100 41.100 43.152 -2.052 RESID 65 (D): H 8.340 8.340 7.963 0.377 RESID 66 (I): N 122.200 122.200 118.795 3.405 RESID 66 (I): HA 4.160 4.160 4.169 -0.009 RESID 66 (I): CA 61.100 61.100 62.005 -0.905 RESID 66 (I): CB 38.500 38.500 38.671 -0.171 RESID 66 (I): H 8.250 8.250 8.207 0.043 RESID 67 (R): N 124.000 124.000 119.086 4.914 RESID 67 (R): CA 53.900 53.900 56.611 -2.711 RESID 67 (R): CB 30.000 30.000 28.585 1.415 RESID 67 (R): H 8.490 8.490 7.983 0.507 RESID 68 (P): HA 4.440 4.440 4.487 -0.047 RESID 68 (P): CA 63.100 63.100 63.350 -0.250 RESID 68 (P): CB 32.100 32.100 32.411 -0.311 RESID 69 (K): HA 4.330 4.330 4.404 -0.074 RESID 69 (K): C 175.900 175.900 174.015 1.885 RESID 69 (K): CA 56.300 56.300 56.211 0.089 RESID 69 (K): CB 33.000 33.000 34.354 -1.354 RESID 69 (K): H 8.270 8.270 7.404 0.866 RESID 70 (S): N 122.300 122.300 117.070 5.230 RESID 70 (S): HA 4.580 4.580 4.514 0.066 RESID 70 (S): CA 59.900 59.900 58.446 1.454 RESID 70 (S): CB 65.100 65.100 63.292 1.808 RESID 70 (S): H 8.140 8.140 8.439 -0.299 RESID 75 (L): HA 4.320 4.320 4.410 -0.090 RESID 75 (L): CA 55.400 55.400 54.362 1.038 RESID 75 (L): CB 42.100 42.100 42.499 -0.399 RESID 76 (A): N 124.000 124.000 126.304 -2.304 RESID 76 (A): HA 4.330 4.330 4.573 -0.243 RESID 76 (A): CA 52.700 52.700 51.136 1.564 RESID 76 (A): CB 19.000 19.000 20.301 -1.301 RESID 76 (A): H 8.200 8.200 8.414 -0.214 RESID 77 (S): N 114.100 114.100 120.899 -6.799 RESID 77 (S): HA 4.450 4.450 3.857 0.593 RESID 77 (S): CA 58.200 58.200 59.071 -0.871 RESID 77 (S): CB 63.900 63.900 62.526 1.374 RESID 77 (S): H 8.210 8.210 8.661 -0.451 RESID 78 (G): N 110.500 110.500 112.086 -1.586 RESID 78 (G): CA 45.400 45.400 45.683 -0.283 RESID 78 (G): H 8.390 8.390 8.144 0.246 RESID 79 (Q): N 119.600 119.600 123.546 -3.946 RESID 79 (Q): CA 55.600 55.600 55.668 -0.068 RESID 79 (Q): CB 29.600 29.600 27.715 1.885 RESID 79 (Q): H 8.250 8.250 8.562 -0.312 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.258 ----- ----- RESID 10 (D): -2.062 0.191 -0.410 -1.203 -0.230 -0.167 RESID 11 (N): 1.964 0.074 ----- 0.461 0.369 0.329 RESID 12 (P): ----- -0.019 1.741 0.716 0.300 ----- RESID 13 (F): -0.070 -0.152 0.443 2.444 -0.373 0.711 RESID 14 (D): 1.522 0.063 0.072 0.620 0.784 -0.141 RESID 15 (D): -1.458 -0.147 -0.808 -0.586 -0.745 -0.241 RESID 16 (E): -1.835 0.240 -0.458 -1.844 0.678 -0.269 RESID 17 (D): 3.043 0.433 -0.576 -0.225 1.274 0.115 RESID 18 (G): -0.695 ----- -0.377 0.244 ----- 0.526 RESID 19 (M): -5.991 0.722 0.790 -2.365 2.303 -0.277 RESID 20 (F): -0.104 0.431 -0.612 2.510 3.847 0.849 RESID 21 (F): -0.367 0.562 3.017 0.192 3.391 1.115 RESID 22 (V): -4.090 ----- -0.297 0.882 -0.140 0.187 RESID 23 (L): -1.171 0.099 0.486 -1.669 0.580 0.736 RESID 24 (I): -1.325 0.237 0.814 0.120 0.947 0.246 RESID 25 (N): 0.017 -0.209 2.291 -1.980 -3.746 -1.272 RESID 26 (D): -4.179 0.175 -0.194 -1.203 -0.835 -0.511 RESID 27 (E): 0.057 0.370 -0.662 -0.145 2.054 -1.263 RESID 28 (E): -2.235 -0.311 0.106 0.288 -0.754 0.132 RESID 29 (Q): -0.764 0.214 -0.352 -0.600 -0.120 0.165 RESID 30 (H): ----- 0.236 1.309 1.146 0.904 ----- RESID 31 (S): -4.136 -0.161 0.815 0.244 1.951 -0.355 RESID 32 (L): ----- 0.461 3.294 1.332 -1.267 ----- RESID 33 (W): -4.733 0.342 ----- -0.166 1.745 -0.189 RESID 34 (P): ----- -0.638 0.036 -0.402 -0.969 ----- RESID 35 (T): -6.768 -0.525 1.083 -1.361 -0.269 -0.581 RESID 36 (F): -2.899 -0.046 -0.061 -0.119 -0.763 -0.410 RESID 37 (A): 3.594 0.156 2.275 -0.646 -0.774 -0.396 RESID 38 (D): 4.407 -0.329 0.625 1.594 -2.113 0.384 RESID 39 (V): 5.561 -0.243 ----- 0.396 0.271 0.242 RESID 40 (P): ----- -0.027 -0.836 -0.205 0.117 ----- RESID 41 (A): -3.465 0.141 0.366 -0.295 -0.629 -0.178 RESID 42 (G): -1.572 ----- -0.158 -0.161 ----- 0.492 RESID 43 (W): -2.679 -0.071 -1.286 -1.552 2.477 -0.151 RESID 44 (R): -5.546 0.021 -0.368 -1.142 1.276 0.019 RESID 45 (V): -3.844 -0.184 0.857 -0.145 0.653 -0.009 RESID 46 (V): -5.761 0.338 -1.125 -3.696 1.040 0.360 RESID 47 (F): -0.446 -0.181 ----- 3.520 1.247 -0.535 RESID 48 (G): -0.663 ----- 1.211 -2.478 ----- -1.153 RESID 49 (E): 2.192 0.130 -0.733 -0.873 2.691 0.190 RESID 50 (A): -0.320 0.099 -0.328 1.243 1.138 1.059 RESID 51 (S): 0.363 0.653 -1.006 -0.322 0.845 0.371 RESID 52 (R): -5.378 -0.528 0.460 1.466 -0.182 1.411 RESID 53 (A): -3.065 -0.136 1.000 -0.122 0.439 0.465 RESID 54 (S): -0.045 0.029 0.527 -0.188 0.606 0.258 RESID 55 (C): 0.679 -0.190 -0.669 -0.474 -0.178 0.046 RESID 56 (V): 0.484 -0.209 -0.236 -0.347 -0.065 0.082 RESID 57 (E): -1.125 0.001 -0.897 -0.189 -0.209 -0.657 RESID 58 (Y): -1.598 -0.367 ----- 0.041 -1.647 -0.575 RESID 59 (V): 1.728 -0.405 -1.397 0.689 0.080 -0.108 RESID 60 (D): 1.712 -0.129 -1.266 -0.093 -0.485 0.249 RESID 61 (Q): -3.198 -0.047 -0.837 -1.272 0.266 -0.001 RESID 62 (H): -0.139 -0.179 ----- 2.105 0.190 0.402 RESID 63 (W): 1.179 ----- ----- -0.333 -0.209 1.015 RESID 64 (T): 3.183 -0.127 ----- -1.390 -0.113 0.077 RESID 65 (D): 1.660 ----- ----- 1.164 -2.052 0.377 RESID 66 (I): 3.405 -0.009 ----- -0.905 -0.171 0.043 RESID 67 (R): 4.914 ----- ----- -2.711 1.415 0.507 RESID 68 (P): ----- -0.047 ----- -0.250 -0.311 ----- RESID 69 (K): ----- -0.074 1.885 0.089 -1.354 0.866 RESID 70 (S): 5.230 0.066 ----- 1.454 1.808 -0.299 RESID 75 (L): ----- -0.090 ----- 1.038 -0.399 ----- RESID 76 (A): -2.304 -0.243 ----- 1.564 -1.301 -0.214 RESID 77 (S): -6.799 0.593 ----- -0.871 1.374 -0.451 RESID 78 (G): -1.586 ----- ----- -0.283 ----- 0.246 RESID 79 (Q): -3.946 ----- ----- -0.068 1.885 -0.312 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 58 Average Difference: 0.887 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 66 Average Difference: 0.018 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 48 Average Difference: -0.199 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 68 Average Difference: 0.096 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 63 Average Difference: -0.290 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 59 Average Difference: -0.060 +/- 0.548 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.417 0.043 RESID 2 (P): CA 63.400 63.400 62.655 0.745 RESID 2 (P): CB 32.100 32.100 32.334 -0.234 RESID 3 (G): CA 45.100 45.100 45.067 0.033 RESID 10 (D): N 121.500 121.500 123.923 -2.423 RESID 10 (D): HA 4.600 4.600 4.629 -0.029 RESID 10 (D): C 175.300 175.300 176.074 -0.774 RESID 10 (D): CA 54.500 54.500 54.837 -0.337 RESID 10 (D): CB 40.900 40.900 39.364 1.536 RESID 10 (D): H 8.420 8.420 8.418 0.002 RESID 11 (N): N 118.400 118.400 121.628 -3.228 RESID 11 (N): HA 4.950 4.950 4.917 0.033 RESID 11 (N): CA 50.800 50.800 51.004 -0.204 RESID 11 (N): CB 39.100 39.100 38.982 0.118 RESID 11 (N): H 8.270 8.270 8.016 0.254 RESID 12 (P): HA 4.380 4.380 4.260 0.120 RESID 12 (P): C 177.100 177.100 177.359 -0.259 RESID 12 (P): CA 63.700 63.700 64.165 -0.465 RESID 12 (P): CB 31.900 31.900 31.274 0.626 RESID 13 (F): N 117.500 117.500 117.480 0.020 RESID 13 (F): HA 4.500 4.500 4.340 0.160 RESID 13 (F): C 175.700 175.700 176.149 -0.449 RESID 13 (F): CA 58.300 58.300 58.325 -0.025 RESID 13 (F): CB 38.700 38.700 37.396 1.304 RESID 13 (F): H 8.120 8.120 7.579 0.541 RESID 14 (D): N 120.000 120.000 118.595 1.405 RESID 14 (D): HA 4.620 4.620 4.515 0.105 RESID 14 (D): C 175.800 175.800 176.204 -0.404 RESID 14 (D): CA 54.400 54.400 54.626 -0.226 RESID 14 (D): CB 41.400 41.400 40.397 1.003 RESID 14 (D): H 8.010 8.010 7.598 0.412 RESID 15 (D): N 119.900 119.900 120.403 -0.503 RESID 15 (D): HA 4.610 4.610 4.521 0.089 RESID 15 (D): C 176.700 176.700 176.661 0.039 RESID 15 (D): CA 54.500 54.500 54.999 -0.499 RESID 15 (D): CB 41.200 41.200 42.809 -1.609 RESID 15 (D): H 7.900 7.900 7.602 0.298 RESID 16 (E): N 122.700 122.700 121.841 0.859 RESID 16 (E): HA 4.230 4.230 4.281 -0.051 RESID 16 (E): C 176.600 176.600 177.621 -1.021 RESID 16 (E): CA 57.400 57.400 58.142 -0.743 RESID 16 (E): CB 30.100 30.100 30.494 -0.394 RESID 16 (E): H 8.610 8.610 8.646 -0.036 RESID 17 (D): N 119.500 119.500 122.263 -2.763 RESID 17 (D): HA 4.850 4.850 4.669 0.181 RESID 17 (D): C 176.300 176.300 177.281 -0.981 RESID 17 (D): CA 54.300 54.300 54.201 0.099 RESID 17 (D): CB 41.600 41.600 41.809 -0.209 RESID 17 (D): H 8.490 8.490 8.426 0.064 RESID 18 (G): N 107.700 107.700 108.520 -0.820 RESID 18 (G): C 172.700 172.700 173.440 -0.740 RESID 18 (G): CA 44.900 44.900 44.571 0.330 RESID 18 (G): H 8.070 8.070 8.389 -0.319 RESID 19 (M): N 117.400 117.400 121.455 -4.055 RESID 19 (M): HA 4.890 4.890 4.338 0.552 RESID 19 (M): C 176.000 176.000 174.791 1.209 RESID 19 (M): CA 53.700 53.700 53.355 0.345 RESID 19 (M): CB 35.100 35.100 31.777 3.322 RESID 19 (M): H 7.820 7.820 8.154 -0.334 RESID 20 (F): N 120.100 120.100 120.534 -0.434 RESID 20 (F): HA 5.010 5.010 4.557 0.453 RESID 20 (F): C 174.200 174.200 174.852 -0.652 RESID 20 (F): CA 57.400 57.400 55.710 1.690 RESID 20 (F): CB 45.800 45.800 42.060 3.740 RESID 20 (F): H 9.370 9.370 8.670 0.700 RESID 21 (F): N 115.200 115.200 116.307 -1.107 RESID 21 (F): HA 5.630 5.630 5.406 0.224 RESID 21 (F): C 177.500 177.500 174.867 2.633 RESID 21 (F): CA 55.500 55.500 55.190 0.310 RESID 21 (F): CB 44.100 44.100 40.715 3.385 RESID 21 (F): H 9.600 9.600 8.406 1.194 RESID 22 (V): N 116.600 116.600 120.288 -3.688 RESID 22 (V): C 175.000 175.000 175.495 -0.495 RESID 22 (V): CA 62.700 62.700 61.484 1.216 RESID 22 (V): CB 32.800 32.800 32.865 -0.065 RESID 22 (V): H 8.750 8.750 8.615 0.135 RESID 23 (L): N 126.500 126.500 127.260 -0.760 RESID 23 (L): HA 5.640 5.640 5.682 -0.042 RESID 23 (L): C 176.200 176.200 175.859 0.341 RESID 23 (L): CA 51.800 51.800 52.788 -0.988 RESID 23 (L): CB 46.700 46.700 45.485 1.215 RESID 23 (L): H 9.530 9.530 8.736 0.794 RESID 24 (I): N 117.700 117.700 117.886 -0.186 RESID 24 (I): HA 5.690 5.690 5.462 0.228 RESID 24 (I): C 174.300 174.300 173.535 0.765 RESID 24 (I): CA 58.900 58.900 58.924 -0.024 RESID 24 (I): CB 43.600 43.600 42.682 0.917 RESID 24 (I): H 9.300 9.300 8.834 0.466 RESID 25 (N): N 122.500 122.500 123.698 -1.198 RESID 25 (N): HA 4.700 4.700 4.797 -0.097 RESID 25 (N): C 177.700 177.700 175.504 2.196 RESID 25 (N): CA 49.700 49.700 50.871 -1.171 RESID 25 (N): CB 37.600 37.600 40.292 -2.692 RESID 25 (N): H 7.300 7.300 8.055 -0.755 RESID 26 (D): N 118.100 118.100 122.570 -4.470 RESID 26 (D): HA 4.360 4.360 4.221 0.139 RESID 26 (D): C 176.700 176.700 176.589 0.111 RESID 26 (D): CA 56.500 56.500 56.590 -0.090 RESID 26 (D): CB 39.900 39.900 41.039 -1.139 RESID 26 (D): H 8.340 8.340 8.826 -0.486 RESID 27 (E): N 117.600 117.600 117.777 -0.177 RESID 27 (E): HA 4.540 4.540 4.129 0.411 RESID 27 (E): C 175.100 175.100 176.035 -0.935 RESID 27 (E): CA 55.700 55.700 57.011 -1.311 RESID 27 (E): CB 29.500 29.500 28.193 1.307 RESID 27 (E): H 7.190 7.190 8.325 -1.135 RESID 28 (E): N 112.800 112.800 113.856 -1.056 RESID 28 (E): HA 3.590 3.590 4.040 -0.450 RESID 28 (E): C 175.200 175.200 175.445 -0.245 RESID 28 (E): CA 57.800 57.800 57.677 0.123 RESID 28 (E): CB 26.500 26.500 26.997 -0.497 RESID 28 (E): H 8.050 8.050 7.844 0.206 RESID 29 (Q): N 117.200 117.200 117.999 -0.799 RESID 29 (Q): HA 4.280 4.280 4.385 -0.105 RESID 29 (Q): C 174.600 174.600 175.558 -0.958 RESID 29 (Q): CA 54.900 54.900 55.175 -0.274 RESID 29 (Q): CB 29.300 29.300 28.710 0.590 RESID 29 (Q): H 7.840 7.840 7.625 0.215 RESID 30 (H): HA 6.060 6.060 5.281 0.779 RESID 30 (H): C 175.900 175.900 175.108 0.792 RESID 30 (H): CA 54.700 54.700 53.946 0.754 RESID 30 (H): CB 32.900 32.900 31.171 1.729 RESID 31 (S): N 113.100 113.100 117.041 -3.941 RESID 31 (S): HA 4.740 4.740 4.712 0.028 RESID 31 (S): C 173.200 173.200 172.248 0.952 RESID 31 (S): CA 57.400 57.400 57.926 -0.526 RESID 31 (S): CB 66.600 66.600 64.809 1.791 RESID 31 (S): H 8.850 8.850 8.684 0.166 RESID 32 (L): HA 5.360 5.360 5.037 0.323 RESID 32 (L): C 178.200 178.200 175.125 3.075 RESID 32 (L): CA 56.000 56.000 54.135 1.865 RESID 32 (L): CB 43.700 43.700 45.352 -1.652 RESID 33 (W): N 123.400 123.400 128.138 -4.738 RESID 33 (W): HA 5.300 5.300 4.906 0.394 RESID 33 (W): CA 54.100 54.100 54.191 -0.091 RESID 33 (W): CB 35.500 35.500 33.612 1.888 RESID 33 (W): H 9.170 9.170 9.241 -0.071 RESID 34 (P): HA 3.810 3.810 4.545 -0.735 RESID 34 (P): C 177.400 177.400 177.041 0.359 RESID 34 (P): CA 61.800 61.800 62.296 -0.496 RESID 34 (P): CB 32.000 32.000 33.048 -1.048 RESID 35 (T): N 107.700 107.700 114.450 -6.750 RESID 35 (T): HA 3.730 3.730 4.296 -0.566 RESID 35 (T): C 176.100 176.100 175.132 0.968 RESID 35 (T): CA 63.600 63.600 64.276 -0.676 RESID 35 (T): CB 68.200 68.200 68.461 -0.261 RESID 35 (T): H 7.260 7.260 7.917 -0.657 RESID 36 (F): N 114.500 114.500 118.172 -3.672 RESID 36 (F): HA 4.510 4.510 4.613 -0.103 RESID 36 (F): C 174.500 174.500 175.101 -0.601 RESID 36 (F): CA 56.900 56.900 57.198 -0.298 RESID 36 (F): CB 37.600 37.600 38.537 -0.937 RESID 36 (F): H 6.770 6.770 7.287 -0.517 RESID 37 (A): N 125.300 125.300 121.606 3.694 RESID 37 (A): HA 4.710 4.710 4.664 0.046 RESID 37 (A): C 177.300 177.300 175.220 2.080 RESID 37 (A): CA 50.200 50.200 51.198 -0.998 RESID 37 (A): CB 20.400 20.400 21.619 -1.220 RESID 37 (A): H 6.950 6.950 7.514 -0.564 RESID 38 (D): N 124.500 124.500 119.861 4.639 RESID 38 (D): HA 4.480 4.480 4.935 -0.455 RESID 38 (D): C 176.700 176.700 176.035 0.665 RESID 38 (D): CA 55.000 55.000 53.816 1.184 RESID 38 (D): CB 40.400 40.400 43.115 -2.715 RESID 38 (D): H 8.870 8.870 8.601 0.269 RESID 39 (V): N 126.000 126.000 122.080 3.920 RESID 39 (V): HA 3.360 3.360 3.627 -0.267 RESID 39 (V): CA 61.100 61.100 60.335 0.765 RESID 39 (V): CB 32.200 32.200 31.838 0.362 RESID 39 (V): H 8.650 8.650 8.329 0.321 RESID 40 (P): HA 4.250 4.250 4.361 -0.111 RESID 40 (P): C 175.800 175.800 176.290 -0.490 RESID 40 (P): CA 62.200 62.200 62.704 -0.504 RESID 40 (P): CB 31.700 31.700 31.674 0.026 RESID 41 (A): N 122.700 122.700 125.704 -3.004 RESID 41 (A): HA 4.180 4.180 4.045 0.135 RESID 41 (A): C 179.000 179.000 178.753 0.247 RESID 41 (A): CA 53.300 53.300 53.475 -0.175 RESID 41 (A): CB 18.300 18.300 19.049 -0.749 RESID 41 (A): H 8.280 8.280 8.415 -0.135 RESID 42 (G): N 109.800 109.800 111.932 -2.132 RESID 42 (G): C 173.800 173.800 173.873 -0.073 RESID 42 (G): CA 44.700 44.700 44.903 -0.203 RESID 42 (G): H 8.770 8.770 8.340 0.430 RESID 43 (W): N 120.300 120.300 122.259 -1.959 RESID 43 (W): HA 4.950 4.950 5.301 -0.351 RESID 43 (W): C 174.900 174.900 175.481 -0.581 RESID 43 (W): CA 55.700 55.700 56.535 -0.835 RESID 43 (W): CB 32.000 32.000 30.893 1.107 RESID 43 (W): H 7.740 7.740 7.994 -0.254 RESID 44 (R): N 117.700 117.700 119.865 -2.165 RESID 44 (R): HA 4.720 4.720 4.803 -0.083 RESID 44 (R): C 174.900 174.900 174.891 0.009 RESID 44 (R): CA 53.900 53.900 54.263 -0.363 RESID 44 (R): CB 33.200 33.200 33.575 -0.375 RESID 44 (R): H 8.990 8.990 8.950 0.040 RESID 45 (V): N 122.800 122.800 123.865 -1.065 RESID 45 (V): HA 3.980 3.980 4.125 -0.145 RESID 45 (V): C 177.600 177.600 176.623 0.977 RESID 45 (V): CA 63.700 63.700 63.345 0.355 RESID 45 (V): CB 32.100 32.100 31.283 0.817 RESID 45 (V): H 8.720 8.720 8.590 0.130 RESID 46 (V): N 120.400 120.400 123.382 -2.982 RESID 46 (V): HA 4.680 4.680 4.228 0.452 RESID 46 (V): C 174.200 174.200 175.178 -0.978 RESID 46 (V): CA 60.500 60.500 62.556 -2.056 RESID 46 (V): CB 34.000 34.000 33.216 0.784 RESID 46 (V): H 9.060 9.060 8.798 0.262 RESID 47 (F): N 121.100 121.100 122.095 -0.995 RESID 47 (F): HA 4.450 4.450 4.673 -0.223 RESID 47 (F): CA 58.700 58.700 56.680 2.020 RESID 47 (F): CB 41.700 41.700 41.850 -0.150 RESID 47 (F): H 7.680 7.680 8.266 -0.586 RESID 48 (G): N 112.600 112.600 112.204 0.396 RESID 48 (G): C 174.700 174.700 173.834 0.866 RESID 48 (G): CA 42.000 42.000 44.290 -2.290 RESID 48 (G): H 7.380 7.380 8.328 -0.948 RESID 49 (E): N 120.600 120.600 118.887 1.713 RESID 49 (E): HA 4.230 4.230 4.347 -0.117 RESID 49 (E): C 174.900 174.900 175.310 -0.410 RESID 49 (E): CA 56.300 56.300 57.436 -1.136 RESID 49 (E): CB 31.200 31.200 28.493 2.707 RESID 49 (E): H 8.510 8.510 8.642 -0.132 RESID 50 (A): N 126.600 126.600 128.583 -1.983 RESID 50 (A): HA 4.640 4.640 4.729 -0.089 RESID 50 (A): C 175.100 175.100 176.026 -0.926 RESID 50 (A): CA 51.400 51.400 50.194 1.206 RESID 50 (A): CB 23.200 23.200 23.074 0.126 RESID 50 (A): H 9.440 9.440 8.912 0.528 RESID 51 (S): N 115.100 115.100 114.664 0.436 RESID 51 (S): HA 4.740 4.740 4.064 0.676 RESID 51 (S): C 175.000 175.000 176.350 -1.350 RESID 51 (S): CA 58.100 58.100 58.344 -0.244 RESID 51 (S): CB 64.700 64.700 63.835 0.865 RESID 51 (S): H 8.950 8.950 8.653 0.297 RESID 52 (R): N 123.500 123.500 127.063 -3.563 RESID 52 (R): HA 3.410 3.410 4.115 -0.705 RESID 52 (R): C 178.200 178.200 177.519 0.681 RESID 52 (R): CA 61.000 61.000 59.388 1.612 RESID 52 (R): CB 29.900 29.900 29.995 -0.096 RESID 52 (R): H 9.540 9.540 8.189 1.351 RESID 53 (A): N 118.000 118.000 121.201 -3.201 RESID 53 (A): HA 4.030 4.030 4.043 -0.013 RESID 53 (A): C 181.000 181.000 179.688 1.312 RESID 53 (A): CA 55.300 55.300 55.278 0.022 RESID 53 (A): CB 18.100 18.100 17.666 0.434 RESID 53 (A): H 8.770 8.770 7.911 0.859 RESID 54 (S): N 115.300 115.300 115.336 -0.036 RESID 54 (S): HA 4.350 4.350 4.096 0.254 RESID 54 (S): C 177.500 177.500 176.455 1.045 RESID 54 (S): CA 61.900 61.900 62.308 -0.408 RESID 54 (S): CB 63.100 63.100 62.158 0.942 RESID 54 (S): H 8.140 8.140 8.025 0.115 RESID 55 (C): N 121.900 121.900 120.813 1.087 RESID 55 (C): HA 4.160 4.160 3.712 0.448 RESID 55 (C): C 176.300 176.300 176.568 -0.268 RESID 55 (C): CA 64.300 64.300 64.493 -0.193 RESID 55 (C): CB 27.000 27.000 27.282 -0.282 RESID 55 (C): H 8.430 8.430 7.798 0.632 RESID 56 (V): N 121.100 121.100 120.020 1.080 RESID 56 (V): HA 3.490 3.490 3.528 -0.038 RESID 56 (V): C 177.800 177.800 177.822 -0.022 RESID 56 (V): CA 67.000 67.000 67.316 -0.316 RESID 56 (V): CB 31.600 31.600 31.413 0.187 RESID 56 (V): H 8.750 8.750 8.553 0.197 RESID 57 (E): N 119.200 119.200 120.668 -1.468 RESID 57 (E): HA 4.070 4.070 3.998 0.072 RESID 57 (E): C 177.900 177.900 178.582 -0.682 RESID 57 (E): CA 59.300 59.300 59.776 -0.476 RESID 57 (E): CB 29.500 29.500 29.698 -0.198 RESID 57 (E): H 7.780 7.780 8.219 -0.439 RESID 58 (Y): N 119.400 119.400 120.842 -1.442 RESID 58 (Y): HA 3.890 3.890 4.550 -0.660 RESID 58 (Y): CA 62.200 62.200 61.361 0.839 RESID 58 (Y): CB 37.200 37.200 38.926 -1.726 RESID 58 (Y): H 7.700 7.700 8.093 -0.393 RESID 59 (V): N 121.500 121.500 118.758 2.742 RESID 59 (V): HA 3.360 3.360 3.761 -0.401 RESID 59 (V): C 176.300 176.300 178.157 -1.857 RESID 59 (V): CA 67.400 67.400 66.914 0.486 RESID 59 (V): CB 31.400 31.400 30.957 0.443 RESID 59 (V): H 8.380 8.380 8.598 -0.218 RESID 60 (D): N 120.000 120.000 120.318 -0.318 RESID 60 (D): HA 4.410 4.410 4.505 -0.095 RESID 60 (D): C 178.300 178.300 178.785 -0.485 RESID 60 (D): CA 57.100 57.100 57.889 -0.789 RESID 60 (D): CB 40.600 40.600 41.086 -0.486 RESID 60 (D): H 8.580 8.580 8.199 0.381 RESID 61 (Q): N 114.500 114.500 117.953 -3.453 RESID 61 (Q): HA 4.010 4.010 4.212 -0.202 RESID 61 (Q): C 176.700 176.700 178.330 -1.630 RESID 61 (Q): CA 56.700 56.700 58.627 -1.927 RESID 61 (Q): CB 28.800 28.800 28.351 0.449 RESID 61 (Q): H 7.810 7.810 8.119 -0.309 RESID 62 (H): N 115.100 115.100 120.120 -5.020 RESID 62 (H): HA 4.380 4.380 4.396 -0.016 RESID 62 (H): CA 57.300 57.300 56.417 0.883 RESID 62 (H): CB 29.000 29.000 29.583 -0.583 RESID 62 (H): H 7.730 7.730 7.652 0.078 RESID 63 (W): N 121.500 121.500 121.016 0.484 RESID 63 (W): CA 58.800 58.800 57.581 1.220 RESID 63 (W): CB 29.700 29.700 28.654 1.046 RESID 63 (W): H 8.180 8.180 8.059 0.121 RESID 64 (T): N 114.900 114.900 112.781 2.119 RESID 64 (T): HA 4.180 4.180 2.787 1.393 RESID 64 (T): CA 62.100 62.100 63.875 -1.775 RESID 64 (T): CB 69.500 69.500 68.266 1.234 RESID 64 (T): H 7.940 7.940 6.999 0.941 RESID 65 (D): N 122.900 122.900 120.031 2.869 RESID 65 (D): CA 54.400 54.400 52.996 1.404 RESID 65 (D): CB 41.100 41.100 43.034 -1.934 RESID 65 (D): H 8.340 8.340 7.880 0.460 RESID 66 (I): N 122.200 122.200 118.636 3.564 RESID 66 (I): HA 4.160 4.160 4.375 -0.215 RESID 66 (I): CA 61.100 61.100 59.394 1.706 RESID 66 (I): CB 38.500 38.500 38.661 -0.161 RESID 66 (I): H 8.250 8.250 8.156 0.094 RESID 67 (R): N 124.000 124.000 122.362 1.638 RESID 67 (R): CA 53.900 53.900 59.523 -5.623 RESID 67 (R): CB 30.000 30.000 28.468 1.532 RESID 67 (R): H 8.490 8.490 8.585 -0.095 RESID 68 (P): HA 4.440 4.440 4.457 -0.017 RESID 68 (P): CA 63.100 63.100 62.486 0.614 RESID 68 (P): CB 32.100 32.100 32.308 -0.208 RESID 69 (K): HA 4.330 4.330 4.355 -0.025 RESID 69 (K): C 175.900 175.900 177.141 -1.241 RESID 69 (K): CA 56.300 56.300 56.444 -0.144 RESID 69 (K): CB 33.000 33.000 32.249 0.750 RESID 69 (K): H 8.270 8.270 8.436 -0.166 RESID 70 (S): N 122.300 122.300 117.935 4.365 RESID 70 (S): HA 4.580 4.580 4.396 0.184 RESID 70 (S): CA 59.900 59.900 58.285 1.615 RESID 70 (S): CB 65.100 65.100 63.902 1.198 RESID 70 (S): H 8.140 8.140 8.319 -0.179 RESID 75 (L): HA 4.320 4.320 4.631 -0.311 RESID 75 (L): CA 55.400 55.400 55.133 0.267 RESID 75 (L): CB 42.100 42.100 43.267 -1.167 RESID 76 (A): N 124.000 124.000 118.855 5.145 RESID 76 (A): HA 4.330 4.330 4.251 0.079 RESID 76 (A): CA 52.700 52.700 52.224 0.476 RESID 76 (A): CB 19.000 19.000 19.583 -0.583 RESID 76 (A): H 8.200 8.200 8.120 0.080 RESID 77 (S): N 114.100 114.100 111.419 2.681 RESID 77 (S): HA 4.450 4.450 4.567 -0.117 RESID 77 (S): CA 58.200 58.200 57.303 0.897 RESID 77 (S): CB 63.900 63.900 63.648 0.252 RESID 77 (S): H 8.210 8.210 7.758 0.452 RESID 78 (G): N 110.500 110.500 107.466 3.034 RESID 78 (G): CA 45.400 45.400 45.904 -0.504 RESID 78 (G): H 8.390 8.390 8.821 -0.431 RESID 79 (Q): N 119.600 119.600 118.022 1.578 RESID 79 (Q): CA 55.600 55.600 55.682 -0.082 RESID 79 (Q): CB 29.600 29.600 32.054 -2.454 RESID 79 (Q): H 8.250 8.250 8.412 -0.162 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.033 ----- ----- RESID 10 (D): -2.423 -0.029 -0.774 -0.337 1.536 0.002 RESID 11 (N): -3.228 0.033 ----- -0.204 0.118 0.254 RESID 12 (P): ----- 0.120 -0.259 -0.465 0.626 ----- RESID 13 (F): 0.020 0.160 -0.449 -0.025 1.304 0.541 RESID 14 (D): 1.405 0.105 -0.404 -0.226 1.003 0.412 RESID 15 (D): -0.503 0.089 0.039 -0.499 -1.609 0.298 RESID 16 (E): 0.859 -0.051 -1.021 -0.743 -0.394 -0.036 RESID 17 (D): -2.763 0.181 -0.981 0.099 -0.209 0.064 RESID 18 (G): -0.820 ----- -0.740 0.330 ----- -0.319 RESID 19 (M): -4.055 0.552 1.209 0.345 3.322 -0.334 RESID 20 (F): -0.434 0.453 -0.652 1.690 3.740 0.700 RESID 21 (F): -1.107 0.224 2.633 0.310 3.385 1.194 RESID 22 (V): -3.688 ----- -0.495 1.216 -0.065 0.135 RESID 23 (L): -0.760 -0.042 0.341 -0.988 1.215 0.794 RESID 24 (I): -0.186 0.228 0.765 -0.024 0.917 0.466 RESID 25 (N): -1.198 -0.097 2.196 -1.171 -2.692 -0.755 RESID 26 (D): -4.470 0.139 0.111 -0.090 -1.139 -0.486 RESID 27 (E): -0.177 0.411 -0.935 -1.311 1.307 -1.135 RESID 28 (E): -1.056 -0.450 -0.245 0.123 -0.497 0.206 RESID 29 (Q): -0.799 -0.105 -0.958 -0.274 0.590 0.215 RESID 30 (H): ----- 0.779 0.792 0.754 1.729 ----- RESID 31 (S): -3.941 0.028 0.952 -0.526 1.791 0.166 RESID 32 (L): ----- 0.323 3.075 1.865 -1.652 ----- RESID 33 (W): -4.738 0.394 ----- -0.091 1.888 -0.071 RESID 34 (P): ----- -0.735 0.359 -0.496 -1.048 ----- RESID 35 (T): -6.750 -0.566 0.968 -0.676 -0.261 -0.657 RESID 36 (F): -3.672 -0.103 -0.601 -0.298 -0.937 -0.517 RESID 37 (A): 3.694 0.046 2.080 -0.998 -1.220 -0.564 RESID 38 (D): 4.639 -0.455 0.665 1.184 -2.715 0.269 RESID 39 (V): 3.920 -0.267 ----- 0.765 0.362 0.321 RESID 40 (P): ----- -0.111 -0.490 -0.504 0.026 ----- RESID 41 (A): -3.004 0.135 0.247 -0.175 -0.749 -0.135 RESID 42 (G): -2.132 ----- -0.073 -0.203 ----- 0.430 RESID 43 (W): -1.959 -0.351 -0.581 -0.835 1.107 -0.254 RESID 44 (R): -2.165 -0.083 0.009 -0.363 -0.375 0.040 RESID 45 (V): -1.065 -0.145 0.977 0.355 0.817 0.130 RESID 46 (V): -2.982 0.452 -0.978 -2.056 0.784 0.262 RESID 47 (F): -0.995 -0.223 ----- 2.020 -0.150 -0.586 RESID 48 (G): 0.396 ----- 0.866 -2.290 ----- -0.948 RESID 49 (E): 1.713 -0.117 -0.410 -1.136 2.707 -0.132 RESID 50 (A): -1.983 -0.089 -0.926 1.206 0.126 0.528 RESID 51 (S): 0.436 0.676 -1.350 -0.244 0.865 0.297 RESID 52 (R): -3.563 -0.705 0.681 1.612 -0.096 1.351 RESID 53 (A): -3.201 -0.013 1.312 0.022 0.434 0.859 RESID 54 (S): -0.036 0.254 1.045 -0.408 0.942 0.115 RESID 55 (C): 1.087 0.448 -0.268 -0.193 -0.282 0.632 RESID 56 (V): 1.080 -0.038 -0.022 -0.316 0.187 0.197 RESID 57 (E): -1.468 0.072 -0.682 -0.476 -0.198 -0.439 RESID 58 (Y): -1.442 -0.660 ----- 0.839 -1.726 -0.393 RESID 59 (V): 2.742 -0.401 -1.857 0.486 0.443 -0.218 RESID 60 (D): -0.318 -0.095 -0.485 -0.789 -0.486 0.381 RESID 61 (Q): -3.453 -0.202 -1.630 -1.927 0.449 -0.309 RESID 62 (H): -5.020 -0.016 ----- 0.883 -0.583 0.078 RESID 63 (W): 0.484 ----- ----- 1.220 1.046 0.121 RESID 64 (T): 2.119 1.393 ----- -1.775 1.234 0.941 RESID 65 (D): 2.869 ----- ----- 1.404 -1.934 0.460 RESID 66 (I): 3.564 -0.215 ----- 1.706 -0.161 0.094 RESID 67 (R): 1.638 ----- ----- -5.623 1.532 -0.095 RESID 68 (P): ----- -0.017 ----- 0.614 -0.208 ----- RESID 69 (K): ----- -0.025 -1.241 -0.144 0.750 -0.166 RESID 70 (S): 4.365 0.184 ----- 1.615 1.198 -0.179 RESID 75 (L): ----- -0.311 ----- 0.267 -1.167 ----- RESID 76 (A): 5.145 0.079 ----- 0.476 -0.583 0.080 RESID 77 (S): 2.681 -0.117 ----- 0.897 0.252 0.452 RESID 78 (G): 3.034 ----- ----- -0.504 ----- -0.431 RESID 79 (Q): 1.578 ----- ----- -0.082 -2.454 -0.162 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 58 Average Difference: 0.553 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 66 Average Difference: 0.017 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 48 Average Difference: -0.038 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 68 Average Difference: 0.065 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 63 Average Difference: -0.221 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 59 Average Difference: -0.071 +/- 0.491 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.732 -0.272 RESID 2 (P): CA 63.400 63.400 62.750 0.650 RESID 2 (P): CB 32.100 32.100 31.013 1.087 RESID 3 (G): CA 45.100 45.100 45.115 -0.015 RESID 10 (D): N 121.500 121.500 122.930 -1.430 RESID 10 (D): HA 4.600 4.600 4.554 0.046 RESID 10 (D): C 175.300 175.300 175.119 0.181 RESID 10 (D): CA 54.500 54.500 54.667 -0.167 RESID 10 (D): CB 40.900 40.900 39.465 1.435 RESID 10 (D): H 8.420 8.420 8.512 -0.092 RESID 11 (N): N 118.400 118.400 121.457 -3.057 RESID 11 (N): HA 4.950 4.950 4.745 0.205 RESID 11 (N): CA 50.800 50.800 50.853 -0.053 RESID 11 (N): CB 39.100 39.100 39.948 -0.848 RESID 11 (N): H 8.270 8.270 7.694 0.576 RESID 12 (P): HA 4.380 4.380 4.513 -0.133 RESID 12 (P): C 177.100 177.100 176.503 0.597 RESID 12 (P): CA 63.700 63.700 63.164 0.535 RESID 12 (P): CB 31.900 31.900 31.588 0.312 RESID 13 (F): N 117.500 117.500 119.994 -2.494 RESID 13 (F): HA 4.500 4.500 4.191 0.309 RESID 13 (F): C 175.700 175.700 176.043 -0.343 RESID 13 (F): CA 58.300 58.300 58.578 -0.278 RESID 13 (F): CB 38.700 38.700 38.188 0.512 RESID 13 (F): H 8.120 8.120 7.369 0.751 RESID 14 (D): N 120.000 120.000 118.869 1.131 RESID 14 (D): HA 4.620 4.620 4.687 -0.067 RESID 14 (D): C 175.800 175.800 174.906 0.894 RESID 14 (D): CA 54.400 54.400 53.660 0.740 RESID 14 (D): CB 41.400 41.400 41.805 -0.405 RESID 14 (D): H 8.010 8.010 8.056 -0.046 RESID 15 (D): N 119.900 119.900 118.863 1.037 RESID 15 (D): HA 4.610 4.610 4.695 -0.085 RESID 15 (D): C 176.700 176.700 177.023 -0.323 RESID 15 (D): CA 54.500 54.500 52.732 1.768 RESID 15 (D): CB 41.200 41.200 42.864 -1.664 RESID 15 (D): H 7.900 7.900 7.458 0.442 RESID 16 (E): N 122.700 122.700 120.296 2.404 RESID 16 (E): HA 4.230 4.230 4.128 0.102 RESID 16 (E): C 176.600 176.600 177.032 -0.432 RESID 16 (E): CA 57.400 57.400 58.437 -1.037 RESID 16 (E): CB 30.100 30.100 29.802 0.298 RESID 16 (E): H 8.610 8.610 8.700 -0.090 RESID 17 (D): N 119.500 119.500 121.379 -1.879 RESID 17 (D): HA 4.850 4.850 4.544 0.306 RESID 17 (D): C 176.300 176.300 176.495 -0.195 RESID 17 (D): CA 54.300 54.300 54.850 -0.550 RESID 17 (D): CB 41.600 41.600 41.272 0.328 RESID 17 (D): H 8.490 8.490 8.173 0.317 RESID 18 (G): N 107.700 107.700 106.768 0.932 RESID 18 (G): C 172.700 172.700 172.731 -0.031 RESID 18 (G): CA 44.900 44.900 44.382 0.518 RESID 18 (G): H 8.070 8.070 7.752 0.319 RESID 19 (M): N 117.400 117.400 120.753 -3.353 RESID 19 (M): HA 4.890 4.890 4.571 0.319 RESID 19 (M): C 176.000 176.000 174.784 1.216 RESID 19 (M): CA 53.700 53.700 54.764 -1.064 RESID 19 (M): CB 35.100 35.100 33.940 1.160 RESID 19 (M): H 7.820 7.820 8.134 -0.314 RESID 20 (F): N 120.100 120.100 119.736 0.364 RESID 20 (F): HA 5.010 5.010 4.653 0.357 RESID 20 (F): C 174.200 174.200 174.432 -0.232 RESID 20 (F): CA 57.400 57.400 55.585 1.815 RESID 20 (F): CB 45.800 45.800 42.029 3.772 RESID 20 (F): H 9.370 9.370 8.553 0.817 RESID 21 (F): N 115.200 115.200 115.607 -0.407 RESID 21 (F): HA 5.630 5.630 5.316 0.314 RESID 21 (F): C 177.500 177.500 174.986 2.514 RESID 21 (F): CA 55.500 55.500 55.304 0.196 RESID 21 (F): CB 44.100 44.100 40.662 3.438 RESID 21 (F): H 9.600 9.600 8.423 1.177 RESID 22 (V): N 116.600 116.600 120.766 -4.166 RESID 22 (V): C 175.000 175.000 175.504 -0.504 RESID 22 (V): CA 62.700 62.700 61.629 1.071 RESID 22 (V): CB 32.800 32.800 31.976 0.824 RESID 22 (V): H 8.750 8.750 8.657 0.093 RESID 23 (L): N 126.500 126.500 127.682 -1.182 RESID 23 (L): HA 5.640 5.640 5.477 0.163 RESID 23 (L): C 176.200 176.200 175.688 0.512 RESID 23 (L): CA 51.800 51.800 53.069 -1.269 RESID 23 (L): CB 46.700 46.700 45.787 0.913 RESID 23 (L): H 9.530 9.530 9.016 0.514 RESID 24 (I): N 117.700 117.700 119.095 -1.395 RESID 24 (I): HA 5.690 5.690 5.374 0.316 RESID 24 (I): C 174.300 174.300 173.512 0.788 RESID 24 (I): CA 58.900 58.900 59.196 -0.296 RESID 24 (I): CB 43.600 43.600 42.518 1.082 RESID 24 (I): H 9.300 9.300 8.880 0.420 RESID 25 (N): N 122.500 122.500 126.407 -3.907 RESID 25 (N): HA 4.700 4.700 4.865 -0.165 RESID 25 (N): C 177.700 177.700 176.060 1.640 RESID 25 (N): CA 49.700 49.700 51.131 -1.431 RESID 25 (N): CB 37.600 37.600 39.434 -1.834 RESID 25 (N): H 7.300 7.300 8.527 -1.227 RESID 26 (D): N 118.100 118.100 122.301 -4.201 RESID 26 (D): HA 4.360 4.360 4.190 0.170 RESID 26 (D): C 176.700 176.700 176.321 0.379 RESID 26 (D): CA 56.500 56.500 57.327 -0.827 RESID 26 (D): CB 39.900 39.900 41.109 -1.209 RESID 26 (D): H 8.340 8.340 8.556 -0.216 RESID 27 (E): N 117.600 117.600 117.247 0.353 RESID 27 (E): HA 4.540 4.540 4.173 0.367 RESID 27 (E): C 175.100 175.100 175.845 -0.745 RESID 27 (E): CA 55.700 55.700 56.415 -0.715 RESID 27 (E): CB 29.500 29.500 28.024 1.476 RESID 27 (E): H 7.190 7.190 8.384 -1.194 RESID 28 (E): N 112.800 112.800 114.130 -1.330 RESID 28 (E): HA 3.590 3.590 3.877 -0.287 RESID 28 (E): C 175.200 175.200 175.596 -0.396 RESID 28 (E): CA 57.800 57.800 57.676 0.124 RESID 28 (E): CB 26.500 26.500 26.955 -0.455 RESID 28 (E): H 8.050 8.050 7.669 0.381 RESID 29 (Q): N 117.200 117.200 118.045 -0.845 RESID 29 (Q): HA 4.280 4.280 4.122 0.158 RESID 29 (Q): C 174.600 174.600 175.017 -0.417 RESID 29 (Q): CA 54.900 54.900 55.527 -0.627 RESID 29 (Q): CB 29.300 29.300 29.301 -0.001 RESID 29 (Q): H 7.840 7.840 7.636 0.204 RESID 30 (H): HA 6.060 6.060 5.822 0.238 RESID 30 (H): C 175.900 175.900 174.810 1.090 RESID 30 (H): CA 54.700 54.700 53.840 0.860 RESID 30 (H): CB 32.900 32.900 31.546 1.354 RESID 31 (S): N 113.100 113.100 117.792 -4.692 RESID 31 (S): HA 4.740 4.740 4.922 -0.182 RESID 31 (S): C 173.200 173.200 172.318 0.882 RESID 31 (S): CA 57.400 57.400 57.474 -0.074 RESID 31 (S): CB 66.600 66.600 64.736 1.864 RESID 31 (S): H 8.850 8.850 9.079 -0.229 RESID 32 (L): HA 5.360 5.360 4.971 0.389 RESID 32 (L): C 178.200 178.200 174.999 3.201 RESID 32 (L): CA 56.000 56.000 54.346 1.654 RESID 32 (L): CB 43.700 43.700 45.839 -2.139 RESID 33 (W): N 123.400 123.400 126.839 -3.439 RESID 33 (W): HA 5.300 5.300 5.010 0.290 RESID 33 (W): CA 54.100 54.100 54.300 -0.201 RESID 33 (W): CB 35.500 35.500 34.107 1.393 RESID 33 (W): H 9.170 9.170 9.368 -0.198 RESID 34 (P): HA 3.810 3.810 4.695 -0.885 RESID 34 (P): C 177.400 177.400 177.601 -0.201 RESID 34 (P): CA 61.800 61.800 62.372 -0.572 RESID 34 (P): CB 32.000 32.000 33.324 -1.324 RESID 35 (T): N 107.700 107.700 114.670 -6.970 RESID 35 (T): HA 3.730 3.730 4.261 -0.531 RESID 35 (T): C 176.100 176.100 175.366 0.734 RESID 35 (T): CA 63.600 63.600 65.237 -1.637 RESID 35 (T): CB 68.200 68.200 68.506 -0.306 RESID 35 (T): H 7.260 7.260 7.938 -0.678 RESID 36 (F): N 114.500 114.500 118.123 -3.623 RESID 36 (F): HA 4.510 4.510 4.564 -0.054 RESID 36 (F): C 174.500 174.500 175.173 -0.673 RESID 36 (F): CA 56.900 56.900 58.435 -1.535 RESID 36 (F): CB 37.600 37.600 38.715 -1.115 RESID 36 (F): H 6.770 6.770 7.413 -0.643 RESID 37 (A): N 125.300 125.300 121.664 3.636 RESID 37 (A): HA 4.710 4.710 4.548 0.162 RESID 37 (A): C 177.300 177.300 175.870 1.430 RESID 37 (A): CA 50.200 50.200 50.996 -0.796 RESID 37 (A): CB 20.400 20.400 20.746 -0.346 RESID 37 (A): H 6.950 6.950 7.337 -0.387 RESID 38 (D): N 124.500 124.500 120.196 4.304 RESID 38 (D): HA 4.480 4.480 4.816 -0.336 RESID 38 (D): C 176.700 176.700 176.610 0.090 RESID 38 (D): CA 55.000 55.000 53.325 1.675 RESID 38 (D): CB 40.400 40.400 42.702 -2.301 RESID 38 (D): H 8.870 8.870 8.593 0.277 RESID 39 (V): N 126.000 126.000 123.504 2.496 RESID 39 (V): HA 3.360 3.360 3.799 -0.439 RESID 39 (V): CA 61.100 61.100 60.821 0.279 RESID 39 (V): CB 32.200 32.200 32.106 0.094 RESID 39 (V): H 8.650 8.650 8.359 0.291 RESID 40 (P): HA 4.250 4.250 4.373 -0.123 RESID 40 (P): C 175.800 175.800 176.660 -0.860 RESID 40 (P): CA 62.200 62.200 62.485 -0.285 RESID 40 (P): CB 31.700 31.700 31.925 -0.225 RESID 41 (A): N 122.700 122.700 125.680 -2.980 RESID 41 (A): HA 4.180 4.180 4.087 0.093 RESID 41 (A): C 179.000 179.000 178.631 0.369 RESID 41 (A): CA 53.300 53.300 53.495 -0.195 RESID 41 (A): CB 18.300 18.300 18.912 -0.612 RESID 41 (A): H 8.280 8.280 8.441 -0.161 RESID 42 (G): N 109.800 109.800 111.482 -1.682 RESID 42 (G): C 173.800 173.800 174.182 -0.382 RESID 42 (G): CA 44.700 44.700 44.889 -0.189 RESID 42 (G): H 8.770 8.770 8.278 0.492 RESID 43 (W): N 120.300 120.300 123.655 -3.355 RESID 43 (W): HA 4.950 4.950 5.062 -0.112 RESID 43 (W): C 174.900 174.900 176.006 -1.106 RESID 43 (W): CA 55.700 55.700 56.591 -0.891 RESID 43 (W): CB 32.000 32.000 28.954 3.046 RESID 43 (W): H 7.740 7.740 7.946 -0.206 RESID 44 (R): N 117.700 117.700 123.006 -5.306 RESID 44 (R): HA 4.720 4.720 4.589 0.131 RESID 44 (R): C 174.900 174.900 175.293 -0.393 RESID 44 (R): CA 53.900 53.900 54.827 -0.927 RESID 44 (R): CB 33.200 33.200 31.607 1.593 RESID 44 (R): H 8.990 8.990 8.665 0.325 RESID 45 (V): N 122.800 122.800 124.455 -1.655 RESID 45 (V): HA 3.980 3.980 3.987 -0.007 RESID 45 (V): C 177.600 177.600 176.651 0.949 RESID 45 (V): CA 63.700 63.700 63.704 -0.004 RESID 45 (V): CB 32.100 32.100 31.846 0.254 RESID 45 (V): H 8.720 8.720 8.511 0.209 RESID 46 (V): N 120.400 120.400 123.410 -3.010 RESID 46 (V): HA 4.680 4.680 4.294 0.386 RESID 46 (V): C 174.200 174.200 174.944 -0.744 RESID 46 (V): CA 60.500 60.500 62.617 -2.118 RESID 46 (V): CB 34.000 34.000 33.572 0.428 RESID 46 (V): H 9.060 9.060 8.803 0.257 RESID 47 (F): N 121.100 121.100 121.177 -0.077 RESID 47 (F): HA 4.450 4.450 4.659 -0.209 RESID 47 (F): CA 58.700 58.700 56.620 2.080 RESID 47 (F): CB 41.700 41.700 42.212 -0.512 RESID 47 (F): H 7.680 7.680 8.201 -0.521 RESID 48 (G): N 112.600 112.600 111.463 1.137 RESID 48 (G): C 174.700 174.700 173.808 0.892 RESID 48 (G): CA 42.000 42.000 44.150 -2.150 RESID 48 (G): H 7.380 7.380 8.297 -0.917 RESID 49 (E): N 120.600 120.600 118.627 1.973 RESID 49 (E): HA 4.230 4.230 4.352 -0.122 RESID 49 (E): C 174.900 174.900 175.295 -0.395 RESID 49 (E): CA 56.300 56.300 57.630 -1.330 RESID 49 (E): CB 31.200 31.200 28.696 2.504 RESID 49 (E): H 8.510 8.510 8.668 -0.158 RESID 50 (A): N 126.600 126.600 128.230 -1.630 RESID 50 (A): HA 4.640 4.640 4.767 -0.127 RESID 50 (A): C 175.100 175.100 175.618 -0.518 RESID 50 (A): CA 51.400 51.400 50.546 0.854 RESID 50 (A): CB 23.200 23.200 23.080 0.120 RESID 50 (A): H 9.440 9.440 8.522 0.918 RESID 51 (S): N 115.100 115.100 115.227 -0.127 RESID 51 (S): HA 4.740 4.740 4.075 0.665 RESID 51 (S): C 175.000 175.000 176.014 -1.014 RESID 51 (S): CA 58.100 58.100 58.532 -0.432 RESID 51 (S): CB 64.700 64.700 63.456 1.244 RESID 51 (S): H 8.950 8.950 8.643 0.307 RESID 52 (R): N 123.500 123.500 127.829 -4.329 RESID 52 (R): HA 3.410 3.410 3.998 -0.588 RESID 52 (R): C 178.200 178.200 177.723 0.477 RESID 52 (R): CA 61.000 61.000 59.647 1.353 RESID 52 (R): CB 29.900 29.900 30.151 -0.251 RESID 52 (R): H 9.540 9.540 8.327 1.213 RESID 53 (A): N 118.000 118.000 119.959 -1.959 RESID 53 (A): HA 4.030 4.030 4.144 -0.114 RESID 53 (A): C 181.000 181.000 180.101 0.899 RESID 53 (A): CA 55.300 55.300 54.924 0.376 RESID 53 (A): CB 18.100 18.100 17.887 0.213 RESID 53 (A): H 8.770 8.770 8.612 0.158 RESID 54 (S): N 115.300 115.300 115.207 0.093 RESID 54 (S): HA 4.350 4.350 4.142 0.208 RESID 54 (S): C 177.500 177.500 176.699 0.801 RESID 54 (S): CA 61.900 61.900 61.844 0.056 RESID 54 (S): CB 63.100 63.100 62.897 0.203 RESID 54 (S): H 8.140 8.140 7.711 0.429 RESID 55 (C): N 121.900 121.900 121.032 0.868 RESID 55 (C): HA 4.160 4.160 3.754 0.406 RESID 55 (C): C 176.300 176.300 176.783 -0.483 RESID 55 (C): CA 64.300 64.300 64.407 -0.107 RESID 55 (C): CB 27.000 27.000 26.823 0.177 RESID 55 (C): H 8.430 8.430 7.988 0.442 RESID 56 (V): N 121.100 121.100 120.185 0.915 RESID 56 (V): HA 3.490 3.490 3.641 -0.151 RESID 56 (V): C 177.800 177.800 178.100 -0.300 RESID 56 (V): CA 67.000 67.000 67.315 -0.315 RESID 56 (V): CB 31.600 31.600 31.400 0.200 RESID 56 (V): H 8.750 8.750 8.545 0.205 RESID 57 (E): N 119.200 119.200 120.641 -1.441 RESID 57 (E): HA 4.070 4.070 4.008 0.062 RESID 57 (E): C 177.900 177.900 178.685 -0.785 RESID 57 (E): CA 59.300 59.300 59.360 -0.060 RESID 57 (E): CB 29.500 29.500 29.344 0.156 RESID 57 (E): H 7.780 7.780 8.050 -0.270 RESID 58 (Y): N 119.400 119.400 120.659 -1.259 RESID 58 (Y): HA 3.890 3.890 4.347 -0.457 RESID 58 (Y): CA 62.200 62.200 61.631 0.569 RESID 58 (Y): CB 37.200 37.200 38.842 -1.642 RESID 58 (Y): H 7.700 7.700 8.105 -0.405 RESID 59 (V): N 121.500 121.500 119.323 2.177 RESID 59 (V): HA 3.360 3.360 3.652 -0.292 RESID 59 (V): C 176.300 176.300 177.366 -1.066 RESID 59 (V): CA 67.400 67.400 66.787 0.614 RESID 59 (V): CB 31.400 31.400 31.774 -0.374 RESID 59 (V): H 8.380 8.380 8.433 -0.053 RESID 60 (D): N 120.000 120.000 118.445 1.555 RESID 60 (D): HA 4.410 4.410 4.375 0.034 RESID 60 (D): C 178.300 178.300 179.143 -0.843 RESID 60 (D): CA 57.100 57.100 57.224 -0.124 RESID 60 (D): CB 40.600 40.600 41.099 -0.499 RESID 60 (D): H 8.580 8.580 8.053 0.527 RESID 61 (Q): N 114.500 114.500 118.073 -3.573 RESID 61 (Q): HA 4.010 4.010 4.052 -0.042 RESID 61 (Q): C 176.700 176.700 178.117 -1.417 RESID 61 (Q): CA 56.700 56.700 58.693 -1.993 RESID 61 (Q): CB 28.800 28.800 29.120 -0.320 RESID 61 (Q): H 7.810 7.810 7.669 0.141 RESID 62 (H): N 115.100 115.100 115.536 -0.436 RESID 62 (H): HA 4.380 4.380 4.388 -0.008 RESID 62 (H): CA 57.300 57.300 55.495 1.805 RESID 62 (H): CB 29.000 29.000 29.300 -0.300 RESID 62 (H): H 7.730 7.730 7.854 -0.124 RESID 63 (W): N 121.500 121.500 120.414 1.086 RESID 63 (W): CA 58.800 58.800 58.659 0.141 RESID 63 (W): CB 29.700 29.700 30.351 -0.651 RESID 63 (W): H 8.180 8.180 7.326 0.854 RESID 64 (T): N 114.900 114.900 116.238 -1.338 RESID 64 (T): HA 4.180 4.180 4.070 0.110 RESID 64 (T): CA 62.100 62.100 64.499 -2.399 RESID 64 (T): CB 69.500 69.500 69.085 0.415 RESID 64 (T): H 7.940 7.940 7.664 0.276 RESID 65 (D): N 122.900 122.900 122.474 0.426 RESID 65 (D): CA 54.400 54.400 54.869 -0.469 RESID 65 (D): CB 41.100 41.100 41.009 0.091 RESID 65 (D): H 8.340 8.340 8.429 -0.089 RESID 66 (I): N 122.200 122.200 121.081 1.119 RESID 66 (I): HA 4.160 4.160 4.289 -0.129 RESID 66 (I): CA 61.100 61.100 58.666 2.434 RESID 66 (I): CB 38.500 38.500 40.177 -1.677 RESID 66 (I): H 8.250 8.250 7.988 0.262 RESID 67 (R): N 124.000 124.000 125.592 -1.592 RESID 67 (R): CA 53.900 53.900 57.731 -3.831 RESID 67 (R): CB 30.000 30.000 28.902 1.098 RESID 67 (R): H 8.490 8.490 8.562 -0.072 RESID 68 (P): HA 4.440 4.440 4.568 -0.128 RESID 68 (P): CA 63.100 63.100 62.388 0.712 RESID 68 (P): CB 32.100 32.100 32.249 -0.150 RESID 69 (K): HA 4.330 4.330 4.373 -0.043 RESID 69 (K): C 175.900 175.900 176.425 -0.525 RESID 69 (K): CA 56.300 56.300 54.722 1.578 RESID 69 (K): CB 33.000 33.000 32.046 0.954 RESID 69 (K): H 8.270 8.270 8.363 -0.093 RESID 70 (S): N 122.300 122.300 116.064 6.236 RESID 70 (S): HA 4.580 4.580 4.413 0.167 RESID 70 (S): CA 59.900 59.900 58.605 1.295 RESID 70 (S): CB 65.100 65.100 62.414 2.686 RESID 70 (S): H 8.140 8.140 7.820 0.320 RESID 75 (L): HA 4.320 4.320 4.344 -0.024 RESID 75 (L): CA 55.400 55.400 55.569 -0.169 RESID 75 (L): CB 42.100 42.100 41.999 0.101 RESID 76 (A): N 124.000 124.000 121.442 2.558 RESID 76 (A): HA 4.330 4.330 4.404 -0.074 RESID 76 (A): CA 52.700 52.700 51.966 0.734 RESID 76 (A): CB 19.000 19.000 19.560 -0.560 RESID 76 (A): H 8.200 8.200 8.124 0.076 RESID 77 (S): N 114.100 114.100 119.908 -5.808 RESID 77 (S): HA 4.450 4.450 4.349 0.101 RESID 77 (S): CA 58.200 58.200 58.935 -0.736 RESID 77 (S): CB 63.900 63.900 63.577 0.324 RESID 77 (S): H 8.210 8.210 8.755 -0.545 RESID 78 (G): N 110.500 110.500 108.932 1.568 RESID 78 (G): CA 45.400 45.400 44.846 0.554 RESID 78 (G): H 8.390 8.390 8.090 0.300 RESID 79 (Q): N 119.600 119.600 118.824 0.776 RESID 79 (Q): CA 55.600 55.600 55.442 0.158 RESID 79 (Q): CB 29.600 29.600 30.351 -0.751 RESID 79 (Q): H 8.250 8.250 8.030 0.220 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.015 ----- ----- RESID 10 (D): -1.430 0.046 0.181 -0.167 1.435 -0.092 RESID 11 (N): -3.057 0.205 ----- -0.053 -0.848 0.576 RESID 12 (P): ----- -0.133 0.597 0.535 0.312 ----- RESID 13 (F): -2.494 0.309 -0.343 -0.278 0.512 0.751 RESID 14 (D): 1.131 -0.067 0.894 0.740 -0.405 -0.046 RESID 15 (D): 1.037 -0.085 -0.323 1.768 -1.664 0.442 RESID 16 (E): 2.404 0.102 -0.432 -1.037 0.298 -0.090 RESID 17 (D): -1.879 0.306 -0.195 -0.550 0.328 0.317 RESID 18 (G): 0.932 ----- -0.031 0.518 ----- 0.319 RESID 19 (M): -3.353 0.319 1.216 -1.064 1.160 -0.314 RESID 20 (F): 0.364 0.357 -0.232 1.815 3.772 0.817 RESID 21 (F): -0.407 0.314 2.514 0.196 3.438 1.177 RESID 22 (V): -4.166 ----- -0.504 1.071 0.824 0.093 RESID 23 (L): -1.182 0.163 0.512 -1.269 0.913 0.514 RESID 24 (I): -1.395 0.316 0.788 -0.296 1.082 0.420 RESID 25 (N): -3.907 -0.165 1.640 -1.431 -1.834 -1.227 RESID 26 (D): -4.201 0.170 0.379 -0.827 -1.209 -0.216 RESID 27 (E): 0.353 0.367 -0.745 -0.715 1.476 -1.194 RESID 28 (E): -1.330 -0.287 -0.396 0.124 -0.455 0.381 RESID 29 (Q): -0.845 0.158 -0.417 -0.627 -0.001 0.204 RESID 30 (H): ----- 0.238 1.090 0.860 1.354 ----- RESID 31 (S): -4.692 -0.182 0.882 -0.074 1.864 -0.229 RESID 32 (L): ----- 0.389 3.201 1.654 -2.139 ----- RESID 33 (W): -3.439 0.290 ----- -0.201 1.393 -0.198 RESID 34 (P): ----- -0.885 -0.201 -0.572 -1.324 ----- RESID 35 (T): -6.970 -0.531 0.734 -1.637 -0.306 -0.678 RESID 36 (F): -3.623 -0.054 -0.673 -1.535 -1.115 -0.643 RESID 37 (A): 3.636 0.162 1.430 -0.796 -0.346 -0.387 RESID 38 (D): 4.304 -0.336 0.090 1.675 -2.301 0.277 RESID 39 (V): 2.496 -0.439 ----- 0.279 0.094 0.291 RESID 40 (P): ----- -0.123 -0.860 -0.285 -0.225 ----- RESID 41 (A): -2.980 0.093 0.369 -0.195 -0.612 -0.161 RESID 42 (G): -1.682 ----- -0.382 -0.189 ----- 0.492 RESID 43 (W): -3.355 -0.112 -1.106 -0.891 3.046 -0.206 RESID 44 (R): -5.306 0.131 -0.393 -0.927 1.593 0.325 RESID 45 (V): -1.655 -0.007 0.949 -0.004 0.254 0.209 RESID 46 (V): -3.010 0.386 -0.744 -2.118 0.428 0.257 RESID 47 (F): -0.077 -0.209 ----- 2.080 -0.512 -0.521 RESID 48 (G): 1.137 ----- 0.892 -2.150 ----- -0.917 RESID 49 (E): 1.973 -0.122 -0.395 -1.330 2.504 -0.158 RESID 50 (A): -1.630 -0.127 -0.518 0.854 0.120 0.918 RESID 51 (S): -0.127 0.665 -1.014 -0.432 1.244 0.307 RESID 52 (R): -4.329 -0.588 0.477 1.353 -0.251 1.213 RESID 53 (A): -1.959 -0.114 0.899 0.376 0.213 0.158 RESID 54 (S): 0.093 0.208 0.801 0.056 0.203 0.429 RESID 55 (C): 0.868 0.406 -0.483 -0.107 0.177 0.442 RESID 56 (V): 0.915 -0.151 -0.300 -0.315 0.200 0.205 RESID 57 (E): -1.441 0.062 -0.785 -0.060 0.156 -0.270 RESID 58 (Y): -1.259 -0.457 ----- 0.569 -1.642 -0.405 RESID 59 (V): 2.177 -0.292 -1.066 0.614 -0.374 -0.053 RESID 60 (D): 1.555 0.034 -0.843 -0.124 -0.499 0.527 RESID 61 (Q): -3.573 -0.042 -1.417 -1.993 -0.320 0.141 RESID 62 (H): -0.436 -0.008 ----- 1.805 -0.300 -0.124 RESID 63 (W): 1.086 ----- ----- 0.141 -0.651 0.854 RESID 64 (T): -1.338 0.110 ----- -2.399 0.415 0.276 RESID 65 (D): 0.426 ----- ----- -0.469 0.091 -0.089 RESID 66 (I): 1.119 -0.129 ----- 2.434 -1.677 0.262 RESID 67 (R): -1.592 ----- ----- -3.831 1.098 -0.072 RESID 68 (P): ----- -0.128 ----- 0.712 -0.150 ----- RESID 69 (K): ----- -0.043 -0.525 1.578 0.954 -0.093 RESID 70 (S): 6.236 0.167 ----- 1.295 2.686 0.320 RESID 75 (L): ----- -0.024 ----- -0.169 0.101 ----- RESID 76 (A): 2.558 -0.074 ----- 0.734 -0.560 0.076 RESID 77 (S): -5.808 0.101 ----- -0.736 0.324 -0.545 RESID 78 (G): 1.568 ----- ----- 0.554 ----- 0.300 RESID 79 (Q): 0.776 ----- ----- 0.158 -0.751 0.220 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 58 Average Difference: 0.876 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 66 Average Difference: 0.022 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 48 Average Difference: -0.109 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 68 Average Difference: 0.069 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 63 Average Difference: -0.233 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 59 Average Difference: -0.095 +/- 0.497 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.355 0.105 RESID 2 (P): CA 63.400 63.400 63.252 0.148 RESID 2 (P): CB 32.100 32.100 31.505 0.595 RESID 3 (G): CA 45.100 45.100 46.544 -1.444 RESID 10 (D): N 121.500 121.500 119.781 1.719 RESID 10 (D): HA 4.600 4.600 4.715 -0.115 RESID 10 (D): C 175.300 175.300 174.465 0.835 RESID 10 (D): CA 54.500 54.500 53.748 0.752 RESID 10 (D): CB 40.900 40.900 44.172 -3.272 RESID 10 (D): H 8.420 8.420 8.285 0.135 RESID 11 (N): N 118.400 118.400 121.780 -3.380 RESID 11 (N): HA 4.950 4.950 5.200 -0.250 RESID 11 (N): CA 50.800 50.800 50.929 -0.129 RESID 11 (N): CB 39.100 39.100 38.746 0.354 RESID 11 (N): H 8.270 8.270 8.761 -0.491 RESID 12 (P): HA 4.380 4.380 4.409 -0.029 RESID 12 (P): C 177.100 177.100 177.336 -0.236 RESID 12 (P): CA 63.700 63.700 64.143 -0.443 RESID 12 (P): CB 31.900 31.900 31.830 0.070 RESID 13 (F): N 117.500 117.500 115.941 1.559 RESID 13 (F): HA 4.500 4.500 3.442 1.058 RESID 13 (F): C 175.700 175.700 175.128 0.572 RESID 13 (F): CA 58.300 58.300 56.370 1.930 RESID 13 (F): CB 38.700 38.700 37.003 1.697 RESID 13 (F): H 8.120 8.120 8.242 -0.122 RESID 14 (D): N 120.000 120.000 120.379 -0.379 RESID 14 (D): HA 4.620 4.620 4.305 0.315 RESID 14 (D): C 175.800 175.800 176.299 -0.499 RESID 14 (D): CA 54.400 54.400 54.480 -0.080 RESID 14 (D): CB 41.400 41.400 41.134 0.266 RESID 14 (D): H 8.010 8.010 7.271 0.739 RESID 15 (D): N 119.900 119.900 118.412 1.488 RESID 15 (D): HA 4.610 4.610 4.570 0.040 RESID 15 (D): C 176.700 176.700 176.379 0.321 RESID 15 (D): CA 54.500 54.500 54.805 -0.305 RESID 15 (D): CB 41.200 41.200 42.642 -1.442 RESID 15 (D): H 7.900 7.900 7.478 0.422 RESID 16 (E): N 122.700 122.700 119.288 3.412 RESID 16 (E): HA 4.230 4.230 4.335 -0.105 RESID 16 (E): C 176.600 176.600 176.830 -0.230 RESID 16 (E): CA 57.400 57.400 57.283 0.117 RESID 16 (E): CB 30.100 30.100 30.605 -0.505 RESID 16 (E): H 8.610 8.610 8.546 0.064 RESID 17 (D): N 119.500 119.500 121.578 -2.078 RESID 17 (D): HA 4.850 4.850 4.606 0.244 RESID 17 (D): C 176.300 176.300 177.241 -0.941 RESID 17 (D): CA 54.300 54.300 55.343 -1.043 RESID 17 (D): CB 41.600 41.600 41.428 0.172 RESID 17 (D): H 8.490 8.490 8.332 0.158 RESID 18 (G): N 107.700 107.700 108.008 -0.308 RESID 18 (G): C 172.700 172.700 172.034 0.666 RESID 18 (G): CA 44.900 44.900 44.343 0.558 RESID 18 (G): H 8.070 8.070 8.158 -0.088 RESID 19 (M): N 117.400 117.400 118.801 -1.401 RESID 19 (M): HA 4.890 4.890 4.582 0.308 RESID 19 (M): C 176.000 176.000 174.713 1.287 RESID 19 (M): CA 53.700 53.700 54.748 -1.048 RESID 19 (M): CB 35.100 35.100 34.045 1.055 RESID 19 (M): H 7.820 7.820 8.164 -0.344 RESID 20 (F): N 120.100 120.100 119.438 0.662 RESID 20 (F): HA 5.010 5.010 4.619 0.391 RESID 20 (F): C 174.200 174.200 174.738 -0.538 RESID 20 (F): CA 57.400 57.400 55.424 1.976 RESID 20 (F): CB 45.800 45.800 42.093 3.707 RESID 20 (F): H 9.370 9.370 8.589 0.781 RESID 21 (F): N 115.200 115.200 116.177 -0.977 RESID 21 (F): HA 5.630 5.630 5.349 0.281 RESID 21 (F): C 177.500 177.500 174.657 2.843 RESID 21 (F): CA 55.500 55.500 55.353 0.146 RESID 21 (F): CB 44.100 44.100 40.915 3.185 RESID 21 (F): H 9.600 9.600 8.362 1.238 RESID 22 (V): N 116.600 116.600 120.644 -4.044 RESID 22 (V): C 175.000 175.000 175.781 -0.781 RESID 22 (V): CA 62.700 62.700 61.393 1.307 RESID 22 (V): CB 32.800 32.800 32.194 0.606 RESID 22 (V): H 8.750 8.750 8.660 0.090 RESID 23 (L): N 126.500 126.500 128.085 -1.585 RESID 23 (L): HA 5.640 5.640 5.571 0.069 RESID 23 (L): C 176.200 176.200 176.199 0.001 RESID 23 (L): CA 51.800 51.800 53.234 -1.434 RESID 23 (L): CB 46.700 46.700 44.669 2.031 RESID 23 (L): H 9.530 9.530 9.224 0.306 RESID 24 (I): N 117.700 117.700 117.560 0.140 RESID 24 (I): HA 5.690 5.690 5.093 0.597 RESID 24 (I): C 174.300 174.300 173.343 0.957 RESID 24 (I): CA 58.900 58.900 59.402 -0.502 RESID 24 (I): CB 43.600 43.600 42.564 1.036 RESID 24 (I): H 9.300 9.300 8.739 0.561 RESID 25 (N): N 122.500 122.500 124.001 -1.501 RESID 25 (N): HA 4.700 4.700 4.677 0.023 RESID 25 (N): C 177.700 177.700 175.728 1.972 RESID 25 (N): CA 49.700 49.700 50.968 -1.268 RESID 25 (N): CB 37.600 37.600 40.037 -2.437 RESID 25 (N): H 7.300 7.300 8.432 -1.132 RESID 26 (D): N 118.100 118.100 123.190 -5.090 RESID 26 (D): HA 4.360 4.360 4.263 0.097 RESID 26 (D): C 176.700 176.700 176.303 0.397 RESID 26 (D): CA 56.500 56.500 57.045 -0.545 RESID 26 (D): CB 39.900 39.900 40.596 -0.696 RESID 26 (D): H 8.340 8.340 8.762 -0.422 RESID 27 (E): N 117.600 117.600 117.078 0.522 RESID 27 (E): HA 4.540 4.540 4.224 0.316 RESID 27 (E): C 175.100 175.100 176.256 -1.156 RESID 27 (E): CA 55.700 55.700 55.832 -0.132 RESID 27 (E): CB 29.500 29.500 28.451 1.049 RESID 27 (E): H 7.190 7.190 7.485 -0.295 RESID 28 (E): N 112.800 112.800 115.010 -2.210 RESID 28 (E): HA 3.590 3.590 3.689 -0.099 RESID 28 (E): C 175.200 175.200 175.409 -0.209 RESID 28 (E): CA 57.800 57.800 57.302 0.498 RESID 28 (E): CB 26.500 26.500 27.378 -0.878 RESID 28 (E): H 8.050 8.050 8.118 -0.068 RESID 29 (Q): N 117.200 117.200 117.589 -0.389 RESID 29 (Q): HA 4.280 4.280 4.385 -0.105 RESID 29 (Q): C 174.600 174.600 175.171 -0.571 RESID 29 (Q): CA 54.900 54.900 55.485 -0.585 RESID 29 (Q): CB 29.300 29.300 29.750 -0.450 RESID 29 (Q): H 7.840 7.840 7.456 0.384 RESID 30 (H): HA 6.060 6.060 5.570 0.490 RESID 30 (H): C 175.900 175.900 175.027 0.873 RESID 30 (H): CA 54.700 54.700 56.007 -1.307 RESID 30 (H): CB 32.900 32.900 31.980 0.920 RESID 31 (S): N 113.100 113.100 113.956 -0.856 RESID 31 (S): HA 4.740 4.740 4.999 -0.259 RESID 31 (S): C 173.200 173.200 172.340 0.860 RESID 31 (S): CA 57.400 57.400 57.614 -0.214 RESID 31 (S): CB 66.600 66.600 66.110 0.490 RESID 31 (S): H 8.850 8.850 8.493 0.357 RESID 32 (L): HA 5.360 5.360 5.045 0.315 RESID 32 (L): C 178.200 178.200 175.333 2.867 RESID 32 (L): CA 56.000 56.000 54.073 1.927 RESID 32 (L): CB 43.700 43.700 44.907 -1.207 RESID 33 (W): N 123.400 123.400 128.777 -5.377 RESID 33 (W): HA 5.300 5.300 4.969 0.331 RESID 33 (W): CA 54.100 54.100 54.412 -0.312 RESID 33 (W): CB 35.500 35.500 34.158 1.342 RESID 33 (W): H 9.170 9.170 9.383 -0.213 RESID 34 (P): HA 3.810 3.810 4.608 -0.798 RESID 34 (P): C 177.400 177.400 177.641 -0.241 RESID 34 (P): CA 61.800 61.800 62.033 -0.233 RESID 34 (P): CB 32.000 32.000 33.700 -1.700 RESID 35 (T): N 107.700 107.700 115.778 -8.078 RESID 35 (T): HA 3.730 3.730 4.345 -0.615 RESID 35 (T): C 176.100 176.100 175.360 0.740 RESID 35 (T): CA 63.600 63.600 65.173 -1.573 RESID 35 (T): CB 68.200 68.200 68.268 -0.068 RESID 35 (T): H 7.260 7.260 8.160 -0.900 RESID 36 (F): N 114.500 114.500 119.033 -4.533 RESID 36 (F): HA 4.510 4.510 4.523 -0.013 RESID 36 (F): C 174.500 174.500 175.634 -1.134 RESID 36 (F): CA 56.900 56.900 58.662 -1.762 RESID 36 (F): CB 37.600 37.600 38.723 -1.123 RESID 36 (F): H 6.770 6.770 7.369 -0.599 RESID 37 (A): N 125.300 125.300 121.435 3.865 RESID 37 (A): HA 4.710 4.710 4.598 0.112 RESID 37 (A): C 177.300 177.300 176.249 1.051 RESID 37 (A): CA 50.200 50.200 50.825 -0.625 RESID 37 (A): CB 20.400 20.400 21.138 -0.738 RESID 37 (A): H 6.950 6.950 7.499 -0.549 RESID 38 (D): N 124.500 124.500 120.309 4.191 RESID 38 (D): HA 4.480 4.480 4.842 -0.362 RESID 38 (D): C 176.700 176.700 175.955 0.745 RESID 38 (D): CA 55.000 55.000 54.096 0.904 RESID 38 (D): CB 40.400 40.400 42.831 -2.431 RESID 38 (D): H 8.870 8.870 8.625 0.245 RESID 39 (V): N 126.000 126.000 123.297 2.703 RESID 39 (V): HA 3.360 3.360 3.501 -0.141 RESID 39 (V): CA 61.100 61.100 60.754 0.346 RESID 39 (V): CB 32.200 32.200 31.815 0.385 RESID 39 (V): H 8.650 8.650 8.365 0.285 RESID 40 (P): HA 4.250 4.250 4.337 -0.087 RESID 40 (P): C 175.800 175.800 175.973 -0.173 RESID 40 (P): CA 62.200 62.200 62.465 -0.265 RESID 40 (P): CB 31.700 31.700 31.561 0.139 RESID 41 (A): N 122.700 122.700 126.970 -4.270 RESID 41 (A): HA 4.180 4.180 4.031 0.149 RESID 41 (A): C 179.000 179.000 178.698 0.302 RESID 41 (A): CA 53.300 53.300 53.614 -0.314 RESID 41 (A): CB 18.300 18.300 18.989 -0.689 RESID 41 (A): H 8.280 8.280 8.518 -0.238 RESID 42 (G): N 109.800 109.800 111.529 -1.729 RESID 42 (G): C 173.800 173.800 174.079 -0.279 RESID 42 (G): CA 44.700 44.700 44.884 -0.184 RESID 42 (G): H 8.770 8.770 8.322 0.448 RESID 43 (W): N 120.300 120.300 122.803 -2.503 RESID 43 (W): HA 4.950 4.950 5.175 -0.225 RESID 43 (W): C 174.900 174.900 176.216 -1.316 RESID 43 (W): CA 55.700 55.700 56.544 -0.844 RESID 43 (W): CB 32.000 32.000 29.840 2.160 RESID 43 (W): H 7.740 7.740 7.998 -0.258 RESID 44 (R): N 117.700 117.700 122.956 -5.256 RESID 44 (R): HA 4.720 4.720 4.691 0.029 RESID 44 (R): C 174.900 174.900 175.268 -0.368 RESID 44 (R): CA 53.900 53.900 54.761 -0.861 RESID 44 (R): CB 33.200 33.200 32.357 0.843 RESID 44 (R): H 8.990 8.990 8.996 -0.006 RESID 45 (V): N 122.800 122.800 124.865 -2.065 RESID 45 (V): HA 3.980 3.980 4.001 -0.021 RESID 45 (V): C 177.600 177.600 176.730 0.870 RESID 45 (V): CA 63.700 63.700 63.523 0.177 RESID 45 (V): CB 32.100 32.100 30.828 1.272 RESID 45 (V): H 8.720 8.720 8.631 0.089 RESID 46 (V): N 120.400 120.400 124.088 -3.688 RESID 46 (V): HA 4.680 4.680 4.289 0.391 RESID 46 (V): C 174.200 174.200 175.590 -1.390 RESID 46 (V): CA 60.500 60.500 63.325 -2.825 RESID 46 (V): CB 34.000 34.000 32.950 1.050 RESID 46 (V): H 9.060 9.060 8.773 0.287 RESID 47 (F): N 121.100 121.100 122.225 -1.125 RESID 47 (F): HA 4.450 4.450 4.701 -0.251 RESID 47 (F): CA 58.700 58.700 56.484 2.216 RESID 47 (F): CB 41.700 41.700 41.216 0.484 RESID 47 (F): H 7.680 7.680 8.284 -0.604 RESID 48 (G): N 112.600 112.600 112.832 -0.232 RESID 48 (G): C 174.700 174.700 173.889 0.811 RESID 48 (G): CA 42.000 42.000 44.421 -2.421 RESID 48 (G): H 7.380 7.380 8.467 -1.087 RESID 49 (E): N 120.600 120.600 119.005 1.595 RESID 49 (E): HA 4.230 4.230 4.376 -0.146 RESID 49 (E): C 174.900 174.900 175.348 -0.448 RESID 49 (E): CA 56.300 56.300 57.505 -1.205 RESID 49 (E): CB 31.200 31.200 28.559 2.640 RESID 49 (E): H 8.510 8.510 8.648 -0.138 RESID 50 (A): N 126.600 126.600 128.732 -2.132 RESID 50 (A): HA 4.640 4.640 4.766 -0.126 RESID 50 (A): C 175.100 175.100 175.868 -0.768 RESID 50 (A): CA 51.400 51.400 50.233 1.167 RESID 50 (A): CB 23.200 23.200 23.071 0.129 RESID 50 (A): H 9.440 9.440 8.742 0.698 RESID 51 (S): N 115.100 115.100 114.541 0.559 RESID 51 (S): HA 4.740 4.740 4.120 0.620 RESID 51 (S): C 175.000 175.000 176.169 -1.169 RESID 51 (S): CA 58.100 58.100 58.508 -0.408 RESID 51 (S): CB 64.700 64.700 63.329 1.371 RESID 51 (S): H 8.950 8.950 8.659 0.291 RESID 52 (R): N 123.500 123.500 128.167 -4.667 RESID 52 (R): HA 3.410 3.410 3.933 -0.523 RESID 52 (R): C 178.200 178.200 177.610 0.590 RESID 52 (R): CA 61.000 61.000 59.306 1.694 RESID 52 (R): CB 29.900 29.900 29.737 0.163 RESID 52 (R): H 9.540 9.540 8.519 1.021 RESID 53 (A): N 118.000 118.000 120.096 -2.096 RESID 53 (A): HA 4.030 4.030 4.113 -0.083 RESID 53 (A): C 181.000 181.000 179.945 1.055 RESID 53 (A): CA 55.300 55.300 55.120 0.180 RESID 53 (A): CB 18.100 18.100 17.684 0.416 RESID 53 (A): H 8.770 8.770 8.616 0.154 RESID 54 (S): N 115.300 115.300 115.345 -0.045 RESID 54 (S): HA 4.350 4.350 4.143 0.207 RESID 54 (S): C 177.500 177.500 176.499 1.001 RESID 54 (S): CA 61.900 61.900 62.026 -0.126 RESID 54 (S): CB 63.100 63.100 62.474 0.626 RESID 54 (S): H 8.140 8.140 7.711 0.429 RESID 55 (C): N 121.900 121.900 120.296 1.604 RESID 55 (C): HA 4.160 4.160 3.781 0.379 RESID 55 (C): C 176.300 176.300 176.807 -0.507 RESID 55 (C): CA 64.300 64.300 64.104 0.196 RESID 55 (C): CB 27.000 27.000 26.887 0.113 RESID 55 (C): H 8.430 8.430 7.617 0.812 RESID 56 (V): N 121.100 121.100 120.467 0.633 RESID 56 (V): HA 3.490 3.490 3.594 -0.104 RESID 56 (V): C 177.800 177.800 177.920 -0.120 RESID 56 (V): CA 67.000 67.000 67.404 -0.404 RESID 56 (V): CB 31.600 31.600 31.393 0.207 RESID 56 (V): H 8.750 8.750 8.524 0.226 RESID 57 (E): N 119.200 119.200 120.515 -1.315 RESID 57 (E): HA 4.070 4.070 3.960 0.110 RESID 57 (E): C 177.900 177.900 178.747 -0.847 RESID 57 (E): CA 59.300 59.300 59.803 -0.503 RESID 57 (E): CB 29.500 29.500 29.684 -0.184 RESID 57 (E): H 7.780 7.780 8.138 -0.358 RESID 58 (Y): N 119.400 119.400 119.587 -0.187 RESID 58 (Y): HA 3.890 3.890 4.277 -0.387 RESID 58 (Y): CA 62.200 62.200 61.297 0.903 RESID 58 (Y): CB 37.200 37.200 38.937 -1.737 RESID 58 (Y): H 7.700 7.700 7.990 -0.290 RESID 59 (V): N 121.500 121.500 116.454 5.046 RESID 59 (V): HA 3.360 3.360 3.663 -0.303 RESID 59 (V): C 176.300 176.300 177.924 -1.624 RESID 59 (V): CA 67.400 67.400 65.518 1.882 RESID 59 (V): CB 31.400 31.400 32.068 -0.668 RESID 59 (V): H 8.380 8.380 8.263 0.117 RESID 60 (D): N 120.000 120.000 120.063 -0.063 RESID 60 (D): HA 4.410 4.410 4.536 -0.126 RESID 60 (D): C 178.300 178.300 178.389 -0.089 RESID 60 (D): CA 57.100 57.100 57.370 -0.270 RESID 60 (D): CB 40.600 40.600 40.892 -0.293 RESID 60 (D): H 8.580 8.580 8.370 0.210 RESID 61 (Q): N 114.500 114.500 117.557 -3.057 RESID 61 (Q): HA 4.010 4.010 4.050 -0.040 RESID 61 (Q): C 176.700 176.700 177.456 -0.756 RESID 61 (Q): CA 56.700 56.700 57.547 -0.847 RESID 61 (Q): CB 28.800 28.800 27.763 1.037 RESID 61 (Q): H 7.810 7.810 7.740 0.070 RESID 62 (H): N 115.100 115.100 118.006 -2.906 RESID 62 (H): HA 4.380 4.380 4.192 0.188 RESID 62 (H): CA 57.300 57.300 57.413 -0.113 RESID 62 (H): CB 29.000 29.000 28.396 0.604 RESID 62 (H): H 7.730 7.730 7.873 -0.143 RESID 63 (W): N 121.500 121.500 121.353 0.147 RESID 63 (W): CA 58.800 58.800 58.544 0.256 RESID 63 (W): CB 29.700 29.700 29.220 0.480 RESID 63 (W): H 8.180 8.180 7.214 0.966 RESID 64 (T): N 114.900 114.900 116.988 -2.088 RESID 64 (T): HA 4.180 4.180 3.826 0.354 RESID 64 (T): CA 62.100 62.100 64.226 -2.126 RESID 64 (T): CB 69.500 69.500 69.186 0.314 RESID 64 (T): H 7.940 7.940 7.561 0.379 RESID 65 (D): N 122.900 122.900 124.250 -1.350 RESID 65 (D): CA 54.400 54.400 54.599 -0.199 RESID 65 (D): CB 41.100 41.100 40.566 0.534 RESID 65 (D): H 8.340 8.340 8.294 0.046 RESID 66 (I): N 122.200 122.200 125.158 -2.958 RESID 66 (I): HA 4.160 4.160 4.083 0.077 RESID 66 (I): CA 61.100 61.100 59.434 1.666 RESID 66 (I): CB 38.500 38.500 37.605 0.895 RESID 66 (I): H 8.250 8.250 7.998 0.252 RESID 67 (R): N 124.000 124.000 127.297 -3.297 RESID 67 (R): CA 53.900 53.900 60.978 -7.078 RESID 67 (R): CB 30.000 30.000 28.552 1.448 RESID 67 (R): H 8.490 8.490 8.497 -0.007 RESID 68 (P): HA 4.440 4.440 4.410 0.030 RESID 68 (P): CA 63.100 63.100 64.064 -0.964 RESID 68 (P): CB 32.100 32.100 31.133 0.967 RESID 69 (K): HA 4.330 4.330 3.907 0.423 RESID 69 (K): C 175.900 175.900 177.195 -1.295 RESID 69 (K): CA 56.300 56.300 58.573 -2.273 RESID 69 (K): CB 33.000 33.000 30.155 2.845 RESID 69 (K): H 8.270 8.270 7.902 0.368 RESID 70 (S): N 122.300 122.300 119.310 2.990 RESID 70 (S): HA 4.580 4.580 4.497 0.083 RESID 70 (S): CA 59.900 59.900 58.583 1.317 RESID 70 (S): CB 65.100 65.100 62.026 3.074 RESID 70 (S): H 8.140 8.140 8.233 -0.093 RESID 75 (L): HA 4.320 4.320 4.141 0.179 RESID 75 (L): CA 55.400 55.400 54.368 1.032 RESID 75 (L): CB 42.100 42.100 42.608 -0.508 RESID 76 (A): N 124.000 124.000 129.937 -5.937 RESID 76 (A): HA 4.330 4.330 2.736 1.594 RESID 76 (A): CA 52.700 52.700 50.558 2.142 RESID 76 (A): CB 19.000 19.000 16.366 2.634 RESID 76 (A): H 8.200 8.200 7.954 0.246 RESID 77 (S): N 114.100 114.100 114.835 -0.735 RESID 77 (S): HA 4.450 4.450 4.406 0.044 RESID 77 (S): CA 58.200 58.200 57.506 0.694 RESID 77 (S): CB 63.900 63.900 64.266 -0.366 RESID 77 (S): H 8.210 8.210 7.328 0.882 RESID 78 (G): N 110.500 110.500 108.832 1.668 RESID 78 (G): CA 45.400 45.400 45.053 0.347 RESID 78 (G): H 8.390 8.390 8.056 0.334 RESID 79 (Q): N 119.600 119.600 119.189 0.411 RESID 79 (Q): CA 55.600 55.600 55.302 0.298 RESID 79 (Q): CB 29.600 29.600 29.984 -0.384 RESID 79 (Q): H 8.250 8.250 8.428 -0.178 N HA C CA CB H RESID 3 (G): ----- ----- ----- -1.444 ----- ----- RESID 10 (D): 1.719 -0.115 0.835 0.752 -3.272 0.135 RESID 11 (N): -3.380 -0.250 ----- -0.129 0.354 -0.491 RESID 12 (P): ----- -0.029 -0.236 -0.443 0.070 ----- RESID 13 (F): 1.559 1.058 0.572 1.930 1.697 -0.122 RESID 14 (D): -0.379 0.315 -0.499 -0.080 0.266 0.739 RESID 15 (D): 1.488 0.040 0.321 -0.305 -1.442 0.422 RESID 16 (E): 3.412 -0.105 -0.230 0.117 -0.505 0.064 RESID 17 (D): -2.078 0.244 -0.941 -1.043 0.172 0.158 RESID 18 (G): -0.308 ----- 0.666 0.558 ----- -0.088 RESID 19 (M): -1.401 0.308 1.287 -1.048 1.055 -0.344 RESID 20 (F): 0.662 0.391 -0.538 1.976 3.707 0.781 RESID 21 (F): -0.977 0.281 2.843 0.146 3.185 1.238 RESID 22 (V): -4.044 ----- -0.781 1.307 0.606 0.090 RESID 23 (L): -1.585 0.069 0.001 -1.434 2.031 0.306 RESID 24 (I): 0.140 0.597 0.957 -0.502 1.036 0.561 RESID 25 (N): -1.501 0.023 1.972 -1.268 -2.437 -1.132 RESID 26 (D): -5.090 0.097 0.397 -0.545 -0.696 -0.422 RESID 27 (E): 0.522 0.316 -1.156 -0.132 1.049 -0.295 RESID 28 (E): -2.210 -0.099 -0.209 0.498 -0.878 -0.068 RESID 29 (Q): -0.389 -0.105 -0.571 -0.585 -0.450 0.384 RESID 30 (H): ----- 0.490 0.873 -1.307 0.920 ----- RESID 31 (S): -0.856 -0.259 0.860 -0.214 0.490 0.357 RESID 32 (L): ----- 0.315 2.867 1.927 -1.207 ----- RESID 33 (W): -5.377 0.331 ----- -0.312 1.342 -0.213 RESID 34 (P): ----- -0.798 -0.241 -0.233 -1.700 ----- RESID 35 (T): -8.078 -0.615 0.740 -1.573 -0.068 -0.900 RESID 36 (F): -4.533 -0.013 -1.134 -1.762 -1.123 -0.599 RESID 37 (A): 3.865 0.112 1.051 -0.625 -0.738 -0.549 RESID 38 (D): 4.191 -0.362 0.745 0.904 -2.431 0.245 RESID 39 (V): 2.703 -0.141 ----- 0.346 0.385 0.285 RESID 40 (P): ----- -0.087 -0.173 -0.265 0.139 ----- RESID 41 (A): -4.270 0.149 0.302 -0.314 -0.689 -0.238 RESID 42 (G): -1.729 ----- -0.279 -0.184 ----- 0.448 RESID 43 (W): -2.503 -0.225 -1.316 -0.844 2.160 -0.258 RESID 44 (R): -5.256 0.029 -0.368 -0.861 0.843 -0.006 RESID 45 (V): -2.065 -0.021 0.870 0.177 1.272 0.089 RESID 46 (V): -3.688 0.391 -1.390 -2.825 1.050 0.287 RESID 47 (F): -1.125 -0.251 ----- 2.216 0.484 -0.604 RESID 48 (G): -0.232 ----- 0.811 -2.421 ----- -1.087 RESID 49 (E): 1.595 -0.146 -0.448 -1.205 2.640 -0.138 RESID 50 (A): -2.132 -0.126 -0.768 1.167 0.129 0.698 RESID 51 (S): 0.559 0.620 -1.169 -0.408 1.371 0.291 RESID 52 (R): -4.667 -0.523 0.590 1.694 0.163 1.021 RESID 53 (A): -2.096 -0.083 1.055 0.180 0.416 0.154 RESID 54 (S): -0.045 0.207 1.001 -0.126 0.626 0.429 RESID 55 (C): 1.604 0.379 -0.507 0.196 0.113 0.812 RESID 56 (V): 0.633 -0.104 -0.120 -0.404 0.207 0.226 RESID 57 (E): -1.315 0.110 -0.847 -0.503 -0.184 -0.358 RESID 58 (Y): -0.187 -0.387 ----- 0.903 -1.737 -0.290 RESID 59 (V): 5.046 -0.303 -1.624 1.882 -0.668 0.117 RESID 60 (D): -0.063 -0.126 -0.089 -0.270 -0.293 0.210 RESID 61 (Q): -3.057 -0.040 -0.756 -0.847 1.037 0.070 RESID 62 (H): -2.906 0.188 ----- -0.113 0.604 -0.143 RESID 63 (W): 0.147 ----- ----- 0.256 0.480 0.966 RESID 64 (T): -2.088 0.354 ----- -2.126 0.314 0.379 RESID 65 (D): -1.350 ----- ----- -0.199 0.534 0.046 RESID 66 (I): -2.958 0.077 ----- 1.666 0.895 0.252 RESID 67 (R): -3.297 ----- ----- -7.078 1.448 -0.007 RESID 68 (P): ----- 0.030 ----- -0.964 0.967 ----- RESID 69 (K): ----- 0.423 -1.295 -2.273 2.845 0.368 RESID 70 (S): 2.990 0.083 ----- 1.317 3.074 -0.093 RESID 75 (L): ----- 0.179 ----- 1.032 -0.508 ----- RESID 76 (A): -5.937 1.594 ----- 2.142 2.634 0.246 RESID 77 (S): -0.735 0.044 ----- 0.694 -0.366 0.882 RESID 78 (G): 1.668 ----- ----- 0.347 ----- 0.334 RESID 79 (Q): 0.411 ----- ----- 0.298 -0.384 -0.178 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 58 Average Difference: 1.051 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 66 Average Difference: -0.033 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 48 Average Difference: -0.082 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 68 Average Difference: 0.183 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 63 Average Difference: -0.375 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 59 Average Difference: -0.093 +/- 0.487 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.460 4.460 4.762 -0.302 RESID 2 (P): CA 63.400 63.400 62.631 0.769 RESID 2 (P): CB 32.100 32.100 31.521 0.579 RESID 3 (G): CA 45.100 45.100 44.670 0.430 RESID 10 (D): N 121.500 121.500 125.385 -3.885 RESID 10 (D): HA 4.600 4.600 4.544 0.056 RESID 10 (D): C 175.300 175.300 175.569 -0.269 RESID 10 (D): CA 54.500 54.500 54.062 0.438 RESID 10 (D): CB 40.900 40.900 42.044 -1.143 RESID 10 (D): H 8.420 8.420 8.512 -0.092 RESID 11 (N): N 118.400 118.400 120.227 -1.827 RESID 11 (N): HA 4.950 4.950 4.612 0.338 RESID 11 (N): CA 50.800 50.800 52.346 -1.546 RESID 11 (N): CB 39.100 39.100 37.741 1.359 RESID 11 (N): H 8.270 8.270 8.500 -0.230 RESID 12 (P): HA 4.380 4.380 4.326 0.054 RESID 12 (P): C 177.100 177.100 177.612 -0.512 RESID 12 (P): CA 63.700 63.700 64.304 -0.604 RESID 12 (P): CB 31.900 31.900 31.942 -0.042 RESID 13 (F): N 117.500 117.500 113.430 4.070 RESID 13 (F): HA 4.500 4.500 4.277 0.223 RESID 13 (F): C 175.700 175.700 175.331 0.369 RESID 13 (F): CA 58.300 58.300 55.504 2.796 RESID 13 (F): CB 38.700 38.700 37.569 1.131 RESID 13 (F): H 8.120 8.120 7.737 0.383 RESID 14 (D): N 120.000 120.000 121.046 -1.046 RESID 14 (D): HA 4.620 4.620 4.286 0.334 RESID 14 (D): C 175.800 175.800 176.232 -0.432 RESID 14 (D): CA 54.400 54.400 54.773 -0.373 RESID 14 (D): CB 41.400 41.400 41.100 0.300 RESID 14 (D): H 8.010 8.010 7.422 0.588 RESID 15 (D): N 119.900 119.900 119.176 0.724 RESID 15 (D): HA 4.610 4.610 4.649 -0.039 RESID 15 (D): C 176.700 176.700 176.468 0.232 RESID 15 (D): CA 54.500 54.500 53.731 0.769 RESID 15 (D): CB 41.200 41.200 42.782 -1.581 RESID 15 (D): H 7.900 7.900 7.577 0.323 RESID 16 (E): N 122.700 122.700 119.092 3.608 RESID 16 (E): HA 4.230 4.230 4.423 -0.193 RESID 16 (E): C 176.600 176.600 176.828 -0.228 RESID 16 (E): CA 57.400 57.400 57.335 0.065 RESID 16 (E): CB 30.100 30.100 30.883 -0.783 RESID 16 (E): H 8.610 8.610 8.725 -0.115 RESID 17 (D): N 119.500 119.500 121.556 -2.056 RESID 17 (D): HA 4.850 4.850 4.526 0.324 RESID 17 (D): C 176.300 176.300 176.845 -0.545 RESID 17 (D): CA 54.300 54.300 54.789 -0.490 RESID 17 (D): CB 41.600 41.600 41.333 0.267 RESID 17 (D): H 8.490 8.490 8.051 0.439 RESID 18 (G): N 107.700 107.700 107.600 0.100 RESID 18 (G): C 172.700 172.700 173.502 -0.802 RESID 18 (G): CA 44.900 44.900 44.323 0.577 RESID 18 (G): H 8.070 8.070 8.045 0.025 RESID 19 (M): N 117.400 117.400 120.788 -3.388 RESID 19 (M): HA 4.890 4.890 4.277 0.613 RESID 19 (M): C 176.000 176.000 174.793 1.207 RESID 19 (M): CA 53.700 53.700 53.156 0.544 RESID 19 (M): CB 35.100 35.100 31.885 3.215 RESID 19 (M): H 7.820 7.820 8.067 -0.247 RESID 20 (F): N 120.100 120.100 120.494 -0.394 RESID 20 (F): HA 5.010 5.010 4.664 0.346 RESID 20 (F): C 174.200 174.200 175.311 -1.111 RESID 20 (F): CA 57.400 57.400 55.503 1.897 RESID 20 (F): CB 45.800 45.800 41.865 3.935 RESID 20 (F): H 9.370 9.370 8.516 0.854 RESID 21 (F): N 115.200 115.200 117.246 -2.046 RESID 21 (F): HA 5.630 5.630 5.464 0.166 RESID 21 (F): C 177.500 177.500 175.003 2.497 RESID 21 (F): CA 55.500 55.500 55.069 0.431 RESID 21 (F): CB 44.100 44.100 40.422 3.678 RESID 21 (F): H 9.600 9.600 8.363 1.237 RESID 22 (V): N 116.600 116.600 120.592 -3.992 RESID 22 (V): C 175.000 175.000 175.448 -0.448 RESID 22 (V): CA 62.700 62.700 61.567 1.133 RESID 22 (V): CB 32.800 32.800 32.679 0.121 RESID 22 (V): H 8.750 8.750 8.562 0.188 RESID 23 (L): N 126.500 126.500 127.335 -0.835 RESID 23 (L): HA 5.640 5.640 5.620 0.020 RESID 23 (L): C 176.200 176.200 175.771 0.429 RESID 23 (L): CA 51.800 51.800 52.831 -1.031 RESID 23 (L): CB 46.700 46.700 45.798 0.902 RESID 23 (L): H 9.530 9.530 8.768 0.762 RESID 24 (I): N 117.700 117.700 118.135 -0.435 RESID 24 (I): HA 5.690 5.690 5.425 0.265 RESID 24 (I): C 174.300 174.300 173.564 0.736 RESID 24 (I): CA 58.900 58.900 59.312 -0.412 RESID 24 (I): CB 43.600 43.600 42.919 0.681 RESID 24 (I): H 9.300 9.300 8.972 0.328 RESID 25 (N): N 122.500 122.500 124.753 -2.253 RESID 25 (N): HA 4.700 4.700 4.769 -0.069 RESID 25 (N): C 177.700 177.700 175.575 2.125 RESID 25 (N): CA 49.700 49.700 51.325 -1.625 RESID 25 (N): CB 37.600 37.600 40.062 -2.462 RESID 25 (N): H 7.300 7.300 8.685 -1.385 RESID 26 (D): N 118.100 118.100 122.789 -4.689 RESID 26 (D): HA 4.360 4.360 4.325 0.035 RESID 26 (D): C 176.700 176.700 176.109 0.591 RESID 26 (D): CA 56.500 56.500 56.279 0.221 RESID 26 (D): CB 39.900 39.900 41.148 -1.248 RESID 26 (D): H 8.340 8.340 8.798 -0.458 RESID 27 (E): N 117.600 117.600 117.912 -0.312 RESID 27 (E): HA 4.540 4.540 4.206 0.334 RESID 27 (E): C 175.100 175.100 176.012 -0.912 RESID 27 (E): CA 55.700 55.700 56.374 -0.674 RESID 27 (E): CB 29.500 29.500 28.442 1.058 RESID 27 (E): H 7.190 7.190 8.350 -1.160 RESID 28 (E): N 112.800 112.800 114.429 -1.629 RESID 28 (E): HA 3.590 3.590 3.967 -0.377 RESID 28 (E): C 175.200 175.200 175.306 -0.106 RESID 28 (E): CA 57.800 57.800 57.636 0.164 RESID 28 (E): CB 26.500 26.500 26.670 -0.170 RESID 28 (E): H 8.050 8.050 7.994 0.056 RESID 29 (Q): N 117.200 117.200 117.746 -0.546 RESID 29 (Q): HA 4.280 4.280 4.419 -0.139 RESID 29 (Q): C 174.600 174.600 175.301 -0.701 RESID 29 (Q): CA 54.900 54.900 54.842 0.058 RESID 29 (Q): CB 29.300 29.300 30.148 -0.848 RESID 29 (Q): H 7.840 7.840 7.765 0.075 RESID 30 (H): HA 6.060 6.060 5.612 0.448 RESID 30 (H): C 175.900 175.900 174.947 0.953 RESID 30 (H): CA 54.700 54.700 54.111 0.589 RESID 30 (H): CB 32.900 32.900 31.041 1.859 RESID 31 (S): N 113.100 113.100 115.895 -2.795 RESID 31 (S): HA 4.740 4.740 4.808 -0.068 RESID 31 (S): C 173.200 173.200 172.156 1.044 RESID 31 (S): CA 57.400 57.400 58.022 -0.622 RESID 31 (S): CB 66.600 66.600 64.462 2.138 RESID 31 (S): H 8.850 8.850 8.905 -0.055 RESID 32 (L): HA 5.360 5.360 5.054 0.306 RESID 32 (L): C 178.200 178.200 174.885 3.315 RESID 32 (L): CA 56.000 56.000 54.483 1.517 RESID 32 (L): CB 43.700 43.700 45.488 -1.788 RESID 33 (W): N 123.400 123.400 127.000 -3.600 RESID 33 (W): HA 5.300 5.300 4.930 0.370 RESID 33 (W): CA 54.100 54.100 54.226 -0.126 RESID 33 (W): CB 35.500 35.500 34.240 1.260 RESID 33 (W): H 9.170 9.170 9.237 -0.067 RESID 34 (P): HA 3.810 3.810 4.635 -0.825 RESID 34 (P): C 177.400 177.400 177.410 -0.010 RESID 34 (P): CA 61.800 61.800 62.132 -0.332 RESID 34 (P): CB 32.000 32.000 33.603 -1.603 RESID 35 (T): N 107.700 107.700 114.980 -7.280 RESID 35 (T): HA 3.730 3.730 4.409 -0.679 RESID 35 (T): C 176.100 176.100 175.059 1.041 RESID 35 (T): CA 63.600 63.600 64.895 -1.295 RESID 35 (T): CB 68.200 68.200 68.261 -0.061 RESID 35 (T): H 7.260 7.260 8.075 -0.815 RESID 36 (F): N 114.500 114.500 118.215 -3.715 RESID 36 (F): HA 4.510 4.510 4.608 -0.098 RESID 36 (F): C 174.500 174.500 174.874 -0.374 RESID 36 (F): CA 56.900 56.900 57.227 -0.327 RESID 36 (F): CB 37.600 37.600 38.340 -0.740 RESID 36 (F): H 6.770 6.770 7.419 -0.649 RESID 37 (A): N 125.300 125.300 121.595 3.705 RESID 37 (A): HA 4.710 4.710 4.680 0.030 RESID 37 (A): C 177.300 177.300 175.130 2.170 RESID 37 (A): CA 50.200 50.200 51.319 -1.119 RESID 37 (A): CB 20.400 20.400 21.729 -1.329 RESID 37 (A): H 6.950 6.950 7.530 -0.580 RESID 38 (D): N 124.500 124.500 120.352 4.148 RESID 38 (D): HA 4.480 4.480 4.940 -0.460 RESID 38 (D): C 176.700 176.700 175.825 0.875 RESID 38 (D): CA 55.000 55.000 53.678 1.322 RESID 38 (D): CB 40.400 40.400 42.871 -2.471 RESID 38 (D): H 8.870 8.870 8.624 0.246 RESID 39 (V): N 126.000 126.000 122.912 3.088 RESID 39 (V): HA 3.360 3.360 3.729 -0.369 RESID 39 (V): CA 61.100 61.100 60.124 0.976 RESID 39 (V): CB 32.200 32.200 31.258 0.942 RESID 39 (V): H 8.650 8.650 8.483 0.167 RESID 40 (P): HA 4.250 4.250 4.354 -0.104 RESID 40 (P): C 175.800 175.800 176.201 -0.401 RESID 40 (P): CA 62.200 62.200 62.412 -0.212 RESID 40 (P): CB 31.700 31.700 32.001 -0.301 RESID 41 (A): N 122.700 122.700 125.841 -3.141 RESID 41 (A): HA 4.180 4.180 4.066 0.114 RESID 41 (A): C 179.000 179.000 178.558 0.442 RESID 41 (A): CA 53.300 53.300 53.635 -0.335 RESID 41 (A): CB 18.300 18.300 18.927 -0.627 RESID 41 (A): H 8.280 8.280 8.327 -0.047 RESID 42 (G): N 109.800 109.800 111.417 -1.617 RESID 42 (G): C 173.800 173.800 174.045 -0.245 RESID 42 (G): CA 44.700 44.700 44.823 -0.123 RESID 42 (G): H 8.770 8.770 8.286 0.484 RESID 43 (W): N 120.300 120.300 122.797 -2.497 RESID 43 (W): HA 4.950 4.950 5.044 -0.094 RESID 43 (W): C 174.900 174.900 176.227 -1.327 RESID 43 (W): CA 55.700 55.700 56.839 -1.139 RESID 43 (W): CB 32.000 32.000 29.923 2.077 RESID 43 (W): H 7.740 7.740 7.891 -0.151 RESID 44 (R): N 117.700 117.700 123.025 -5.325 RESID 44 (R): HA 4.720 4.720 4.733 -0.013 RESID 44 (R): C 174.900 174.900 175.109 -0.209 RESID 44 (R): CA 53.900 53.900 54.649 -0.749 RESID 44 (R): CB 33.200 33.200 32.506 0.694 RESID 44 (R): H 8.990 8.990 9.072 -0.082 RESID 45 (V): N 122.800 122.800 124.602 -1.802 RESID 45 (V): HA 3.980 3.980 4.188 -0.208 RESID 45 (V): C 177.600 177.600 176.731 0.869 RESID 45 (V): CA 63.700 63.700 63.419 0.281 RESID 45 (V): CB 32.100 32.100 30.989 1.111 RESID 45 (V): H 8.720 8.720 8.602 0.118 RESID 46 (V): N 120.400 120.400 125.037 -4.637 RESID 46 (V): HA 4.680 4.680 4.223 0.457 RESID 46 (V): C 174.200 174.200 174.845 -0.645 RESID 46 (V): CA 60.500 60.500 62.730 -2.229 RESID 46 (V): CB 34.000 34.000 33.338 0.662 RESID 46 (V): H 9.060 9.060 8.803 0.257 RESID 47 (F): N 121.100 121.100 120.748 0.352 RESID 47 (F): HA 4.450 4.450 4.674 -0.224 RESID 47 (F): CA 58.700 58.700 56.578 2.122 RESID 47 (F): CB 41.700 41.700 42.261 -0.561 RESID 47 (F): H 7.680 7.680 8.143 -0.463 RESID 48 (G): N 112.600 112.600 111.893 0.707 RESID 48 (G): C 174.700 174.700 173.838 0.862 RESID 48 (G): CA 42.000 42.000 44.617 -2.617 RESID 48 (G): H 7.380 7.380 8.332 -0.952 RESID 49 (E): N 120.600 120.600 118.951 1.649 RESID 49 (E): HA 4.230 4.230 4.391 -0.161 RESID 49 (E): C 174.900 174.900 175.344 -0.444 RESID 49 (E): CA 56.300 56.300 57.209 -0.909 RESID 49 (E): CB 31.200 31.200 27.729 3.471 RESID 49 (E): H 8.510 8.510 8.596 -0.086 RESID 50 (A): N 126.600 126.600 128.716 -2.116 RESID 50 (A): HA 4.640 4.640 4.775 -0.135 RESID 50 (A): C 175.100 175.100 176.091 -0.991 RESID 50 (A): CA 51.400 51.400 49.932 1.468 RESID 50 (A): CB 23.200 23.200 22.625 0.575 RESID 50 (A): H 9.440 9.440 8.615 0.825 RESID 51 (S): N 115.100 115.100 114.796 0.304 RESID 51 (S): HA 4.740 4.740 4.099 0.641 RESID 51 (S): C 175.000 175.000 175.683 -0.683 RESID 51 (S): CA 58.100 58.100 58.855 -0.755 RESID 51 (S): CB 64.700 64.700 63.849 0.851 RESID 51 (S): H 8.950 8.950 8.609 0.341 RESID 52 (R): N 123.500 123.500 125.433 -1.933 RESID 52 (R): HA 3.410 3.410 3.976 -0.566 RESID 52 (R): C 178.200 178.200 177.933 0.267 RESID 52 (R): CA 61.000 61.000 59.577 1.423 RESID 52 (R): CB 29.900 29.900 29.846 0.054 RESID 52 (R): H 9.540 9.540 8.217 1.323 RESID 53 (A): N 118.000 118.000 119.790 -1.790 RESID 53 (A): HA 4.030 4.030 4.120 -0.090 RESID 53 (A): C 181.000 181.000 179.951 1.049 RESID 53 (A): CA 55.300 55.300 55.167 0.133 RESID 53 (A): CB 18.100 18.100 17.710 0.390 RESID 53 (A): H 8.770 8.770 8.570 0.200 RESID 54 (S): N 115.300 115.300 115.282 0.018 RESID 54 (S): HA 4.350 4.350 4.173 0.177 RESID 54 (S): C 177.500 177.500 176.488 1.012 RESID 54 (S): CA 61.900 61.900 61.874 0.026 RESID 54 (S): CB 63.100 63.100 62.269 0.831 RESID 54 (S): H 8.140 8.140 7.914 0.226 RESID 55 (C): N 121.900 121.900 120.452 1.448 RESID 55 (C): HA 4.160 4.160 3.717 0.443 RESID 55 (C): C 176.300 176.300 176.648 -0.348 RESID 55 (C): CA 64.300 64.300 63.922 0.378 RESID 55 (C): CB 27.000 27.000 27.271 -0.271 RESID 55 (C): H 8.430 8.430 7.959 0.471 RESID 56 (V): N 121.100 121.100 120.208 0.892 RESID 56 (V): HA 3.490 3.490 3.545 -0.055 RESID 56 (V): C 177.800 177.800 178.078 -0.278 RESID 56 (V): CA 67.000 67.000 66.863 0.137 RESID 56 (V): CB 31.600 31.600 30.972 0.628 RESID 56 (V): H 8.750 8.750 8.666 0.084 RESID 57 (E): N 119.200 119.200 120.434 -1.234 RESID 57 (E): HA 4.070 4.070 3.964 0.106 RESID 57 (E): C 177.900 177.900 178.638 -0.738 RESID 57 (E): CA 59.300 59.300 59.863 -0.563 RESID 57 (E): CB 29.500 29.500 29.657 -0.157 RESID 57 (E): H 7.780 7.780 8.134 -0.354 RESID 58 (Y): N 119.400 119.400 120.771 -1.371 RESID 58 (Y): HA 3.890 3.890 4.323 -0.433 RESID 58 (Y): CA 62.200 62.200 61.533 0.667 RESID 58 (Y): CB 37.200 37.200 38.751 -1.551 RESID 58 (Y): H 7.700 7.700 8.110 -0.410 RESID 59 (V): N 121.500 121.500 118.016 3.484 RESID 59 (V): HA 3.360 3.360 3.527 -0.167 RESID 59 (V): C 176.300 176.300 178.242 -1.942 RESID 59 (V): CA 67.400 67.400 66.535 0.865 RESID 59 (V): CB 31.400 31.400 31.540 -0.140 RESID 59 (V): H 8.380 8.380 8.424 -0.044 RESID 60 (D): N 120.000 120.000 120.208 -0.208 RESID 60 (D): HA 4.410 4.410 4.335 0.075 RESID 60 (D): C 178.300 178.300 178.313 -0.013 RESID 60 (D): CA 57.100 57.100 57.378 -0.278 RESID 60 (D): CB 40.600 40.600 41.134 -0.534 RESID 60 (D): H 8.580 8.580 7.949 0.631 RESID 61 (Q): N 114.500 114.500 116.412 -1.912 RESID 61 (Q): HA 4.010 4.010 3.784 0.226 RESID 61 (Q): C 176.700 176.700 178.199 -1.499 RESID 61 (Q): CA 56.700 56.700 58.081 -1.381 RESID 61 (Q): CB 28.800 28.800 28.517 0.283 RESID 61 (Q): H 7.810 7.810 7.929 -0.119 RESID 62 (H): N 115.100 115.100 117.860 -2.760 RESID 62 (H): HA 4.380 4.380 4.565 -0.185 RESID 62 (H): CA 57.300 57.300 56.576 0.724 RESID 62 (H): CB 29.000 29.000 30.049 -1.048 RESID 62 (H): H 7.730 7.730 7.550 0.180 RESID 63 (W): N 121.500 121.500 119.776 1.724 RESID 63 (W): CA 58.800 58.800 57.114 1.686 RESID 63 (W): CB 29.700 29.700 28.735 0.965 RESID 63 (W): H 8.180 8.180 8.205 -0.025 RESID 64 (T): N 114.900 114.900 114.833 0.067 RESID 64 (T): HA 4.180 4.180 3.645 0.535 RESID 64 (T): CA 62.100 62.100 64.410 -2.310 RESID 64 (T): CB 69.500 69.500 68.721 0.780 RESID 64 (T): H 7.940 7.940 7.249 0.691 RESID 65 (D): N 122.900 122.900 120.378 2.522 RESID 65 (D): CA 54.400 54.400 53.898 0.502 RESID 65 (D): CB 41.100 41.100 41.990 -0.890 RESID 65 (D): H 8.340 8.340 7.741 0.599 RESID 66 (I): N 122.200 122.200 123.241 -1.041 RESID 66 (I): HA 4.160 4.160 4.236 -0.076 RESID 66 (I): CA 61.100 61.100 60.390 0.710 RESID 66 (I): CB 38.500 38.500 39.017 -0.517 RESID 66 (I): H 8.250 8.250 8.574 -0.324 RESID 67 (R): N 124.000 124.000 126.852 -2.852 RESID 67 (R): CA 53.900 53.900 57.448 -3.548 RESID 67 (R): CB 30.000 30.000 28.634 1.366 RESID 67 (R): H 8.490 8.490 8.314 0.176 RESID 68 (P): HA 4.440 4.440 4.404 0.036 RESID 68 (P): CA 63.100 63.100 62.678 0.421 RESID 68 (P): CB 32.100 32.100 32.131 -0.031 RESID 69 (K): HA 4.330 4.330 4.164 0.166 RESID 69 (K): C 175.900 175.900 176.130 -0.230 RESID 69 (K): CA 56.300 56.300 56.593 -0.293 RESID 69 (K): CB 33.000 33.000 31.253 1.747 RESID 69 (K): H 8.270 8.270 8.618 -0.348 RESID 70 (S): N 122.300 122.300 120.952 1.348 RESID 70 (S): HA 4.580 4.580 4.473 0.107 RESID 70 (S): CA 59.900 59.900 58.456 1.444 RESID 70 (S): CB 65.100 65.100 62.808 2.292 RESID 70 (S): H 8.140 8.140 8.384 -0.244 RESID 75 (L): HA 4.320 4.320 4.169 0.151 RESID 75 (L): CA 55.400 55.400 55.241 0.159 RESID 75 (L): CB 42.100 42.100 43.676 -1.576 RESID 76 (A): N 124.000 124.000 127.793 -3.793 RESID 76 (A): HA 4.330 4.330 4.517 -0.187 RESID 76 (A): CA 52.700 52.700 50.857 1.843 RESID 76 (A): CB 19.000 19.000 19.193 -0.193 RESID 76 (A): H 8.200 8.200 8.220 -0.020 RESID 77 (S): N 114.100 114.100 119.415 -5.315 RESID 77 (S): HA 4.450 4.450 4.274 0.176 RESID 77 (S): CA 58.200 58.200 58.342 -0.142 RESID 77 (S): CB 63.900 63.900 63.599 0.301 RESID 77 (S): H 8.210 8.210 8.894 -0.684 RESID 78 (G): N 110.500 110.500 115.036 -4.536 RESID 78 (G): CA 45.400 45.400 45.344 0.056 RESID 78 (G): H 8.390 8.390 8.766 -0.376 RESID 79 (Q): N 119.600 119.600 120.342 -0.742 RESID 79 (Q): CA 55.600 55.600 56.732 -1.132 RESID 79 (Q): CB 29.600 29.600 27.779 1.821 RESID 79 (Q): H 8.250 8.250 8.116 0.134 N HA C CA CB H RESID 3 (G): ----- ----- ----- 0.430 ----- ----- RESID 10 (D): -3.885 0.056 -0.269 0.438 -1.143 -0.092 RESID 11 (N): -1.827 0.338 ----- -1.546 1.359 -0.230 RESID 12 (P): ----- 0.054 -0.512 -0.604 -0.042 ----- RESID 13 (F): 4.070 0.223 0.369 2.796 1.131 0.383 RESID 14 (D): -1.046 0.334 -0.432 -0.373 0.300 0.588 RESID 15 (D): 0.724 -0.039 0.232 0.769 -1.581 0.323 RESID 16 (E): 3.608 -0.193 -0.228 0.065 -0.783 -0.115 RESID 17 (D): -2.056 0.324 -0.545 -0.490 0.267 0.439 RESID 18 (G): 0.100 ----- -0.802 0.577 ----- 0.025 RESID 19 (M): -3.388 0.613 1.207 0.544 3.215 -0.247 RESID 20 (F): -0.394 0.346 -1.111 1.897 3.935 0.854 RESID 21 (F): -2.046 0.166 2.497 0.431 3.678 1.237 RESID 22 (V): -3.992 ----- -0.448 1.133 0.121 0.188 RESID 23 (L): -0.835 0.020 0.429 -1.031 0.902 0.762 RESID 24 (I): -0.435 0.265 0.736 -0.412 0.681 0.328 RESID 25 (N): -2.253 -0.069 2.125 -1.625 -2.462 -1.385 RESID 26 (D): -4.689 0.035 0.591 0.221 -1.248 -0.458 RESID 27 (E): -0.312 0.334 -0.912 -0.674 1.058 -1.160 RESID 28 (E): -1.629 -0.377 -0.106 0.164 -0.170 0.056 RESID 29 (Q): -0.546 -0.139 -0.701 0.058 -0.848 0.075 RESID 30 (H): ----- 0.448 0.953 0.589 1.859 ----- RESID 31 (S): -2.795 -0.068 1.044 -0.622 2.138 -0.055 RESID 32 (L): ----- 0.306 3.315 1.517 -1.788 ----- RESID 33 (W): -3.600 0.370 ----- -0.126 1.260 -0.067 RESID 34 (P): ----- -0.825 -0.010 -0.332 -1.603 ----- RESID 35 (T): -7.280 -0.679 1.041 -1.295 -0.061 -0.815 RESID 36 (F): -3.715 -0.098 -0.374 -0.327 -0.740 -0.649 RESID 37 (A): 3.705 0.030 2.170 -1.119 -1.329 -0.580 RESID 38 (D): 4.148 -0.460 0.875 1.322 -2.471 0.246 RESID 39 (V): 3.088 -0.369 ----- 0.976 0.942 0.167 RESID 40 (P): ----- -0.104 -0.401 -0.212 -0.301 ----- RESID 41 (A): -3.141 0.114 0.442 -0.335 -0.627 -0.047 RESID 42 (G): -1.617 ----- -0.245 -0.123 ----- 0.484 RESID 43 (W): -2.497 -0.094 -1.327 -1.139 2.077 -0.151 RESID 44 (R): -5.325 -0.013 -0.209 -0.749 0.694 -0.082 RESID 45 (V): -1.802 -0.208 0.869 0.281 1.111 0.118 RESID 46 (V): -4.637 0.457 -0.645 -2.229 0.662 0.257 RESID 47 (F): 0.352 -0.224 ----- 2.122 -0.561 -0.463 RESID 48 (G): 0.707 ----- 0.862 -2.617 ----- -0.952 RESID 49 (E): 1.649 -0.161 -0.444 -0.909 3.471 -0.086 RESID 50 (A): -2.116 -0.135 -0.991 1.468 0.575 0.825 RESID 51 (S): 0.304 0.641 -0.683 -0.755 0.851 0.341 RESID 52 (R): -1.933 -0.566 0.267 1.423 0.054 1.323 RESID 53 (A): -1.790 -0.090 1.049 0.133 0.390 0.200 RESID 54 (S): 0.018 0.177 1.012 0.026 0.831 0.226 RESID 55 (C): 1.448 0.443 -0.348 0.378 -0.271 0.471 RESID 56 (V): 0.892 -0.055 -0.278 0.137 0.628 0.084 RESID 57 (E): -1.234 0.106 -0.738 -0.563 -0.157 -0.354 RESID 58 (Y): -1.371 -0.433 ----- 0.667 -1.551 -0.410 RESID 59 (V): 3.484 -0.167 -1.942 0.865 -0.140 -0.044 RESID 60 (D): -0.208 0.075 -0.013 -0.278 -0.534 0.631 RESID 61 (Q): -1.912 0.226 -1.499 -1.381 0.283 -0.119 RESID 62 (H): -2.760 -0.185 ----- 0.724 -1.048 0.180 RESID 63 (W): 1.724 ----- ----- 1.686 0.965 -0.025 RESID 64 (T): 0.067 0.535 ----- -2.310 0.780 0.691 RESID 65 (D): 2.522 ----- ----- 0.502 -0.890 0.599 RESID 66 (I): -1.041 -0.076 ----- 0.710 -0.517 -0.324 RESID 67 (R): -2.852 ----- ----- -3.548 1.366 0.176 RESID 68 (P): ----- 0.036 ----- 0.421 -0.031 ----- RESID 69 (K): ----- 0.166 -0.230 -0.293 1.747 -0.348 RESID 70 (S): 1.348 0.107 ----- 1.444 2.292 -0.244 RESID 75 (L): ----- 0.151 ----- 0.159 -1.576 ----- RESID 76 (A): -3.793 -0.187 ----- 1.843 -0.193 -0.020 RESID 77 (S): -5.315 0.176 ----- -0.142 0.301 -0.684 RESID 78 (G): -4.536 ----- ----- 0.056 ----- -0.376 RESID 79 (Q): -0.742 ----- ----- -1.132 1.821 0.134 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 58 Average Difference: 1.093 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 66 Average Difference: -0.010 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 48 Average Difference: -0.118 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 68 Average Difference: -0.007 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 63 Average Difference: -0.312 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 59 Average Difference: -0.031 +/- 0.521 ppm