For BMRB entry 25382: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 122.542 -2.304 RESID 7 (E): HA 4.578 4.578 4.776 -0.198 RESID 7 (E): CA 55.704 55.704 54.997 0.707 RESID 7 (E): CB 59.736 59.736 31.535 28.201 RESID 7 (E): H 7.976 7.976 8.305 -0.329 RESID 8 (K): N 120.431 120.431 117.560 2.871 RESID 8 (K): HA 4.830 4.830 4.104 0.726 RESID 8 (K): CA 54.660 54.660 54.609 0.051 RESID 8 (K): CB 63.562 63.562 34.801 28.761 RESID 8 (K): H 8.707 8.707 8.257 0.450 RESID 9 (K): N 126.665 126.665 121.843 4.822 RESID 9 (K): HA 5.170 5.170 5.068 0.102 RESID 9 (K): CA 55.514 55.514 54.877 0.637 RESID 9 (K): CB 61.898 61.898 35.136 26.762 RESID 9 (K): H 10.629 10.629 7.296 3.333 RESID 10 (I): N 123.016 123.016 122.437 0.579 RESID 10 (I): HA 4.723 4.723 4.732 -0.009 RESID 10 (I): CA 58.140 58.140 59.398 -1.258 RESID 10 (I): CB 68.558 68.558 42.717 25.841 RESID 10 (I): H 8.828 8.828 8.731 0.097 RESID 11 (R): N 125.651 125.651 120.835 4.816 RESID 11 (R): HA 4.861 4.861 4.744 0.117 RESID 11 (R): CA 55.788 55.788 54.902 0.886 RESID 11 (R): CB 60.330 60.330 33.292 27.038 RESID 11 (R): H 8.446 8.446 8.157 0.289 RESID 12 (I): N 123.974 123.974 121.791 2.183 RESID 12 (I): HA 4.866 4.866 4.814 0.052 RESID 12 (I): CA 60.430 60.430 60.544 -0.114 RESID 12 (I): CB 68.105 68.105 42.982 25.123 RESID 12 (I): H 8.890 8.890 8.589 0.301 RESID 13 (T): N 119.889 119.889 120.011 -0.122 RESID 13 (T): HA 5.386 5.386 5.221 0.165 RESID 13 (T): CA 60.384 60.384 61.297 -0.913 RESID 13 (T): CB 71.410 71.410 70.793 0.617 RESID 13 (T): H 8.214 8.214 8.237 -0.023 RESID 14 (T): N 125.798 125.798 119.143 6.655 RESID 14 (T): HA 5.287 5.287 4.891 0.396 RESID 14 (T): CA 59.790 59.790 59.184 0.606 RESID 14 (T): CB 70.925 70.925 70.772 0.153 RESID 14 (T): H 8.734 8.734 9.082 -0.348 RESID 15 (N): N 117.883 117.883 125.045 -7.162 RESID 15 (N): HA 4.708 4.708 4.292 0.416 RESID 15 (N): CA 54.199 54.199 55.611 -1.412 RESID 15 (N): CB 65.393 65.393 37.783 27.610 RESID 15 (N): H 8.566 8.566 8.969 -0.403 RESID 16 (D): N 116.156 116.156 119.640 -3.484 RESID 16 (D): HA 4.724 4.724 4.517 0.207 RESID 16 (D): CA 52.653 52.653 55.283 -2.630 RESID 16 (D): CB 68.439 68.439 41.204 27.235 RESID 16 (D): H 7.857 7.857 7.643 0.214 RESID 17 (G): N 118.313 118.313 105.693 12.620 RESID 17 (G): CA 73.920 73.920 44.781 29.139 RESID 17 (G): H 7.651 7.651 8.186 -0.535 RESID 18 (R): N 119.707 119.707 117.946 1.761 RESID 18 (R): HA 4.627 4.627 4.848 -0.221 RESID 18 (R): CA 55.843 55.843 54.195 1.648 RESID 18 (R): CB 61.281 61.281 32.953 28.328 RESID 18 (R): H 7.383 7.383 8.036 -0.653 RESID 19 (Q): N 117.857 117.857 120.617 -2.760 RESID 19 (Q): HA 5.714 5.714 5.442 0.272 RESID 19 (Q): CA 54.693 54.693 54.731 -0.038 RESID 19 (Q): CB 60.945 60.945 32.731 28.214 RESID 19 (Q): H 8.571 8.571 8.767 -0.196 RESID 20 (S): N 116.086 116.086 116.100 -0.014 RESID 20 (S): HA 4.600 4.600 4.643 -0.043 RESID 20 (S): CA 57.217 57.217 57.828 -0.611 RESID 20 (S): CB 65.892 65.892 65.951 -0.059 RESID 20 (S): H 9.086 9.086 9.270 -0.184 RESID 21 (M): N 122.645 122.645 120.099 2.546 RESID 21 (M): HA 5.366 5.366 5.284 0.082 RESID 21 (M): CA 54.020 54.020 54.730 -0.710 RESID 21 (M): CB 61.689 61.689 34.965 26.724 RESID 21 (M): H 8.476 8.476 8.178 0.298 RESID 22 (V): N 121.894 121.894 109.124 12.770 RESID 22 (V): HA 4.452 4.452 4.705 -0.253 RESID 22 (V): CA 60.203 60.203 59.560 0.643 RESID 22 (V): CB 63.106 63.106 34.764 28.342 RESID 22 (V): H 8.910 8.910 8.670 0.240 RESID 23 (T): N 120.969 120.969 116.073 4.896 RESID 23 (T): HA 4.716 4.716 4.494 0.222 RESID 23 (T): CA 62.179 62.179 60.201 1.978 RESID 23 (T): CB 69.100 69.100 68.204 0.895 RESID 23 (T): H 8.595 8.595 8.462 0.133 RESID 24 (L): N 116.072 116.072 124.998 -8.926 RESID 24 (L): HA 4.657 4.657 3.980 0.677 RESID 24 (L): CA 52.819 52.819 56.498 -3.679 RESID 24 (L): CB 71.796 71.796 42.171 29.625 RESID 24 (L): H 9.293 9.293 7.927 1.366 RESID 25 (K): N 119.011 119.011 123.488 -4.477 RESID 25 (K): HA 4.684 4.684 4.255 0.429 RESID 25 (K): CA 55.578 55.578 56.352 -0.774 RESID 25 (K): CB 61.903 61.903 33.487 28.416 RESID 25 (K): H 8.465 8.465 7.896 0.569 RESID 26 (S): HA 3.938 3.938 4.164 -0.226 RESID 26 (S): CA 62.044 62.044 62.241 -0.197 RESID 26 (S): CB 62.438 62.438 63.254 -0.816 RESID 27 (S): HA 4.361 4.361 4.567 -0.206 RESID 27 (S): CA 57.663 57.663 57.900 -0.237 RESID 27 (S): CB 63.870 63.870 62.338 1.532 RESID 28 (T): N 119.981 119.981 120.680 -0.699 RESID 28 (T): HA 4.322 4.322 4.457 -0.135 RESID 28 (T): CA 65.387 65.387 62.668 2.719 RESID 28 (T): CB 70.104 70.104 69.195 0.909 RESID 28 (T): H 7.452 7.452 7.546 -0.094 RESID 29 (T): N 120.236 120.236 122.607 -2.371 RESID 29 (T): HA 4.691 4.691 4.642 0.049 RESID 29 (T): CA 60.453 60.453 60.361 0.092 RESID 29 (T): CB 72.361 72.361 70.373 1.988 RESID 29 (T): H 8.663 8.663 8.169 0.494 RESID 30 (F): N 122.822 122.822 124.263 -1.441 RESID 30 (F): HA 3.714 3.714 4.042 -0.328 RESID 30 (F): CA 63.065 63.065 61.873 1.192 RESID 30 (F): CB 67.562 67.562 38.868 28.694 RESID 30 (F): H 9.725 9.725 9.125 0.600 RESID 31 (F): N 117.555 117.555 116.856 0.699 RESID 31 (F): HA 4.360 4.360 4.052 0.308 RESID 31 (F): CA 60.479 60.479 61.903 -1.423 RESID 31 (F): CB 66.849 66.849 38.327 28.522 RESID 31 (F): H 8.315 8.315 7.375 0.940 RESID 32 (E): N 119.405 119.405 119.091 0.314 RESID 32 (E): HA 3.960 3.960 3.989 -0.029 RESID 32 (E): CA 58.855 58.855 59.425 -0.570 RESID 32 (E): CB 58.480 58.480 29.593 28.887 RESID 32 (E): H 7.649 7.649 8.271 -0.622 RESID 33 (L): N 123.618 123.618 120.943 2.675 RESID 33 (L): HA 3.896 3.896 4.078 -0.182 RESID 33 (L): CA 58.128 58.128 57.690 0.438 RESID 33 (L): CB 69.053 69.053 41.682 27.371 RESID 33 (L): H 8.554 8.554 8.154 0.400 RESID 34 (Q): N 116.546 116.546 116.965 -0.419 RESID 34 (Q): HA 4.260 4.260 3.770 0.490 RESID 34 (Q): CA 59.962 59.962 59.113 0.849 RESID 34 (Q): CB 57.616 57.616 28.026 29.590 RESID 34 (Q): H 8.039 8.039 7.901 0.138 RESID 35 (E): N 120.490 120.490 118.728 1.762 RESID 35 (E): HA 3.933 3.933 4.048 -0.115 RESID 35 (E): CA 59.440 59.440 58.579 0.861 RESID 35 (E): CB 57.435 57.435 29.438 27.997 RESID 35 (E): H 7.987 7.987 7.739 0.248 RESID 36 (S): N 117.702 117.702 115.670 2.032 RESID 36 (S): HA 4.143 4.143 4.183 -0.040 RESID 36 (S): CA 62.557 62.557 62.090 0.467 RESID 36 (S): CB 62.630 62.630 63.386 -0.756 RESID 36 (S): H 8.095 8.095 7.516 0.579 RESID 37 (I): N 122.697 122.697 121.449 1.248 RESID 37 (I): HA 3.432 3.432 3.897 -0.465 RESID 37 (I): CA 65.580 65.580 65.468 0.112 RESID 37 (I): CB 65.935 65.935 37.750 28.185 RESID 37 (I): H 8.164 8.164 7.805 0.359 RESID 38 (A): N 123.583 123.583 120.357 3.226 RESID 38 (A): HA 3.998 3.998 4.533 -0.535 RESID 38 (A): CA 55.877 55.877 54.438 1.440 RESID 38 (A): CB 74.478 74.478 18.478 56.000 RESID 38 (A): H 8.263 8.263 7.700 0.563 RESID 39 (R): N 118.128 118.128 116.705 1.423 RESID 39 (R): HA 3.993 3.993 4.229 -0.236 RESID 39 (R): CA 58.852 58.852 57.755 1.097 RESID 39 (R): CB 58.363 58.363 30.265 28.098 RESID 39 (R): H 8.006 8.006 7.830 0.176 RESID 40 (E): N 117.131 117.131 117.795 -0.664 RESID 40 (E): HA 3.883 3.883 3.996 -0.113 RESID 40 (E): CA 57.989 57.989 58.434 -0.445 RESID 40 (E): CB 57.917 57.917 29.723 28.194 RESID 40 (E): H 7.773 7.773 7.783 -0.010 RESID 41 (F): N 122.915 122.915 116.025 6.890 RESID 41 (F): HA 4.847 4.847 4.717 0.130 RESID 41 (F): CA 56.120 56.120 56.635 -0.515 RESID 41 (F): CB 69.756 69.756 41.870 27.886 RESID 41 (F): H 8.086 8.086 8.017 0.069 RESID 42 (N): N 118.354 118.354 118.850 -0.496 RESID 42 (N): HA 4.602 4.602 4.898 -0.296 RESID 42 (N): CA 54.314 54.314 52.704 1.610 RESID 42 (N): CB 64.807 64.807 38.954 25.853 RESID 42 (N): H 8.185 8.185 8.603 -0.418 RESID 43 (I): N 116.621 116.621 121.301 -4.680 RESID 43 (I): HA 4.547 4.547 4.483 0.064 RESID 43 (I): CA 57.400 57.400 57.602 -0.202 RESID 43 (I): CB 69.214 69.214 41.306 27.908 RESID 43 (I): H 6.172 6.172 7.838 -1.666 RESID 44 (P): HA 4.562 4.562 4.665 -0.103 RESID 44 (P): CA 61.300 61.300 61.253 0.047 RESID 44 (P): CB 59.576 59.576 30.578 28.998 RESID 45 (P): HA 3.881 3.881 4.274 -0.393 RESID 45 (P): CA 66.607 66.607 65.176 1.431 RESID 45 (P): CB 60.209 60.209 31.742 28.467 RESID 46 (Y): N 121.669 121.669 112.944 8.725 RESID 46 (Y): HA 4.518 4.518 4.786 -0.268 RESID 46 (Y): CA 58.329 58.329 57.160 1.169 RESID 46 (Y): CB 64.336 64.336 37.186 27.150 RESID 46 (Y): H 7.150 7.150 7.668 -0.518 RESID 47 (L): N 119.536 119.536 117.898 1.638 RESID 47 (L): HA 4.477 4.477 4.486 -0.009 RESID 47 (L): CA 53.606 53.606 54.075 -0.469 RESID 47 (L): CB 69.736 69.736 43.517 26.219 RESID 47 (L): H 7.476 7.476 7.256 0.220 RESID 48 (Q): N 116.917 116.917 119.116 -2.199 RESID 48 (Q): HA 3.927 3.927 4.500 -0.573 RESID 48 (Q): CA 56.199 56.199 54.616 1.583 RESID 48 (Q): CB 57.871 57.871 29.722 28.149 RESID 48 (Q): H 7.189 7.189 7.856 -0.667 RESID 49 (C): N 124.585 124.585 125.254 -0.669 RESID 49 (C): HA 4.655 4.655 4.718 -0.063 RESID 49 (C): CA 58.688 58.688 57.154 1.534 RESID 49 (C): CB 54.747 54.747 28.141 26.606 RESID 49 (C): H 8.148 8.148 8.355 -0.207 RESID 50 (I): N 119.534 119.534 129.397 -9.863 RESID 50 (I): HA 4.552 4.552 4.431 0.121 RESID 50 (I): CA 61.500 61.500 62.255 -0.755 RESID 50 (I): CB 67.671 67.671 39.095 28.576 RESID 50 (I): H 9.335 9.335 8.583 0.752 RESID 51 (R): N 125.219 125.219 121.363 3.856 RESID 51 (R): HA 5.577 5.577 5.105 0.472 RESID 51 (R): CA 54.366 54.366 54.619 -0.253 RESID 51 (R): CB 61.991 61.991 34.234 27.757 RESID 51 (R): H 9.063 9.063 8.379 0.684 RESID 52 (Y): N 118.759 118.759 119.232 -0.473 RESID 52 (Y): HA 5.254 5.254 5.080 0.174 RESID 52 (Y): CA 55.643 55.643 55.876 -0.233 RESID 52 (Y): CB 70.577 70.577 41.480 29.097 RESID 52 (Y): H 9.272 9.272 7.847 1.425 RESID 53 (G): N 119.226 119.226 107.717 11.509 RESID 53 (G): CA 72.154 72.154 44.761 27.393 RESID 53 (G): H 8.597 8.597 8.748 -0.151 RESID 54 (F): N 116.392 116.392 120.235 -3.843 RESID 54 (F): HA 4.270 4.270 4.875 -0.605 RESID 54 (F): CA 56.337 56.337 54.832 1.505 RESID 54 (F): CB 70.011 70.011 40.012 29.999 RESID 54 (F): H 7.940 7.940 8.215 -0.275 RESID 55 (P): HA 3.885 3.885 4.082 -0.197 RESID 55 (P): CA 61.713 61.713 61.200 0.513 RESID 55 (P): CB 60.375 60.375 30.968 29.407 RESID 56 (P): HA 4.021 4.021 4.592 -0.571 RESID 56 (P): CA 63.430 63.430 62.632 0.798 RESID 56 (P): CB 60.184 60.184 32.266 27.918 RESID 57 (K): N 123.833 123.833 124.899 -1.066 RESID 57 (K): HA 4.475 4.475 4.372 0.103 RESID 57 (K): CA 54.175 54.175 54.869 -0.694 RESID 57 (K): CB 63.499 63.499 33.672 29.827 RESID 57 (K): H 8.704 8.704 8.236 0.468 RESID 58 (E): N 121.370 121.370 121.298 0.072 RESID 58 (E): HA 4.705 4.705 4.668 0.037 RESID 58 (E): CA 56.777 56.777 54.632 2.145 RESID 58 (E): CB 58.628 58.628 30.052 28.576 RESID 58 (E): H 8.518 8.518 8.596 -0.078 RESID 59 (L): N 117.064 117.064 125.040 -7.976 RESID 59 (L): HA 4.542 4.542 4.212 0.330 RESID 59 (L): CA 54.187 54.187 55.675 -1.488 RESID 59 (L): CB 69.879 69.879 41.318 28.561 RESID 59 (L): H 9.009 9.009 8.203 0.806 RESID 60 (M): N 126.192 126.192 123.414 2.778 RESID 60 (M): HA 4.710 4.710 4.391 0.319 RESID 60 (M): CA 52.662 52.662 53.623 -0.961 RESID 60 (M): CB 59.471 59.471 31.661 27.810 RESID 60 (M): H 8.198 8.198 7.804 0.394 RESID 61 (P): HA 2.698 2.698 3.865 -1.167 RESID 61 (P): CA 60.248 60.248 61.030 -0.782 RESID 61 (P): CB 58.362 58.362 30.835 27.527 RESID 62 (P): HA 4.212 4.212 4.463 -0.251 RESID 62 (P): CA 61.914 61.914 62.434 -0.520 RESID 62 (P): CB 60.190 60.190 32.673 27.517 RESID 63 (Q): N 120.199 120.199 116.175 4.024 RESID 63 (Q): HA 4.097 4.097 4.617 -0.520 RESID 63 (Q): CA 55.051 55.051 54.751 0.300 RESID 63 (Q): CB 57.870 57.870 31.516 26.354 RESID 63 (Q): H 8.311 8.311 8.143 0.168 RESID 64 (A): N 123.595 123.595 122.031 1.564 RESID 64 (A): HA 4.207 4.207 4.248 -0.041 RESID 64 (A): CA 53.853 53.853 54.057 -0.204 RESID 64 (A): CB 73.963 73.963 17.720 56.243 RESID 64 (A): H 8.334 8.334 8.399 -0.065 RESID 65 (G): N 125.164 125.164 113.405 11.759 RESID 65 (G): CA 73.464 73.464 45.466 27.998 RESID 65 (G): H 9.200 9.200 8.327 0.873 RESID 66 (M): N 119.677 119.677 120.454 -0.777 RESID 66 (M): HA 4.886 4.886 4.590 0.296 RESID 66 (M): CA 54.500 54.500 56.287 -1.787 RESID 66 (M): CB 59.677 59.677 33.731 25.946 RESID 66 (M): H 8.309 8.309 7.855 0.454 RESID 67 (E): N 119.772 119.772 120.585 -0.813 RESID 67 (E): HA 3.866 3.866 4.217 -0.351 RESID 67 (E): CA 60.893 60.893 59.469 1.424 RESID 67 (E): CB 56.684 56.684 29.352 27.332 RESID 67 (E): H 9.510 9.510 8.418 1.092 RESID 68 (K): N 116.591 116.591 115.680 0.911 RESID 68 (K): HA 4.499 4.499 4.282 0.217 RESID 68 (K): CA 55.650 55.650 57.006 -1.356 RESID 68 (K): CB 59.515 59.515 32.095 27.420 RESID 68 (K): H 8.573 8.573 8.222 0.351 RESID 69 (E): N 122.472 122.472 122.291 0.181 RESID 69 (E): HA 4.373 4.373 4.483 -0.110 RESID 69 (E): CA 54.660 54.660 55.236 -0.577 RESID 69 (E): CB 57.464 57.464 30.423 27.041 RESID 69 (E): H 7.549 7.549 8.025 -0.476 RESID 70 (P): HA 4.380 4.380 4.517 -0.137 RESID 70 (P): CA 62.147 62.147 62.268 -0.121 RESID 70 (P): CB 60.027 60.027 32.524 27.503 RESID 71 (V): N 118.625 118.625 115.657 2.968 RESID 71 (V): HA 4.493 4.493 4.186 0.307 RESID 71 (V): CA 59.000 59.000 59.274 -0.274 RESID 71 (V): CB 59.909 59.909 29.920 29.989 RESID 71 (V): H 8.673 8.673 8.764 -0.091 RESID 72 (P): HA 4.634 4.634 4.401 0.233 RESID 72 (P): CA 63.337 63.337 63.540 -0.203 RESID 72 (P): CB 56.945 56.945 31.210 25.735 RESID 73 (L): N 119.683 119.683 118.448 1.235 RESID 73 (L): HA 4.481 4.481 4.594 -0.113 RESID 73 (L): CA 53.367 53.367 53.810 -0.443 RESID 73 (L): CB 72.501 72.501 43.305 29.196 RESID 73 (L): H 7.165 7.165 7.431 -0.266 RESID 74 (Q): N 121.748 121.748 117.772 3.976 RESID 74 (Q): HA 4.525 4.525 4.553 -0.028 RESID 74 (Q): CA 53.399 53.399 53.926 -0.527 RESID 74 (Q): CB 59.539 59.539 32.388 27.151 RESID 74 (Q): H 9.337 9.337 8.654 0.683 RESID 75 (H): N 119.038 119.038 120.044 -1.006 RESID 75 (H): HA 4.157 4.157 4.325 -0.168 RESID 75 (H): CA 59.038 59.038 57.776 1.262 RESID 75 (H): CB 59.557 59.557 28.790 30.767 RESID 75 (H): H 8.830 8.830 8.522 0.308 RESID 76 (G): N 116.469 116.469 115.801 0.668 RESID 76 (G): CA 72.789 72.789 44.880 27.909 RESID 76 (G): H 8.767 8.767 9.270 -0.503 RESID 77 (D): N 121.741 121.741 120.596 1.145 RESID 77 (D): HA 4.647 4.647 4.959 -0.312 RESID 77 (D): CA 55.530 55.530 53.891 1.639 RESID 77 (D): CB 69.992 69.992 42.092 27.900 RESID 77 (D): H 8.130 8.130 8.179 -0.049 RESID 78 (R): N 117.852 117.852 117.417 0.435 RESID 78 (R): HA 5.336 5.336 4.878 0.458 RESID 78 (R): CA 54.360 54.360 54.865 -0.505 RESID 78 (R): CB 60.210 60.210 32.996 27.214 RESID 78 (R): H 8.349 8.349 8.399 -0.050 RESID 79 (I): N 119.389 119.389 115.717 3.672 RESID 79 (I): HA 5.252 5.252 5.353 -0.101 RESID 79 (I): CA 59.321 59.321 59.447 -0.126 RESID 79 (I): CB 68.710 68.710 41.974 26.736 RESID 79 (I): H 9.002 9.002 8.364 0.638 RESID 80 (T): N 116.678 116.678 117.984 -1.306 RESID 80 (T): HA 5.363 5.363 4.958 0.405 RESID 80 (T): CA 59.609 59.609 61.404 -1.795 RESID 80 (T): CB 71.177 71.177 71.039 0.138 RESID 80 (T): H 9.009 9.009 8.665 0.344 RESID 81 (I): N 122.867 122.867 125.416 -2.549 RESID 81 (I): HA 4.789 4.789 4.693 0.096 RESID 81 (I): CA 58.354 58.354 57.550 0.804 RESID 81 (I): CB 66.894 66.894 40.056 26.838 RESID 81 (I): H 8.828 8.828 9.110 -0.282 RESID 82 (E): N 117.213 117.213 122.773 -5.560 RESID 82 (E): HA 4.294 4.294 4.807 -0.513 RESID 82 (E): CA 54.121 54.121 54.294 -0.173 RESID 82 (E): CB 59.198 59.198 32.317 26.881 RESID 82 (E): H 9.050 9.050 8.167 0.883 RESID 83 (I): N 125.378 125.378 128.507 -3.129 RESID 83 (I): HA 4.178 4.178 4.236 -0.058 RESID 83 (I): CA 61.483 61.483 62.566 -1.083 RESID 83 (I): CB 65.926 65.926 37.315 28.611 RESID 83 (I): H 7.896 7.896 8.389 -0.493 RESID 84 (L): N 119.825 119.825 127.532 -7.707 RESID 84 (L): HA 4.234 4.234 4.369 -0.135 RESID 84 (L): CA 54.850 54.850 54.474 0.376 RESID 84 (L): CB 70.354 70.354 42.475 27.879 RESID 84 (L): H 9.019 9.019 8.127 0.892 RESID 85 (K): N 119.072 119.072 121.536 -2.464 RESID 85 (K): HA 4.230 4.230 4.383 -0.153 RESID 85 (K): CA 56.306 56.306 55.891 0.415 RESID 85 (K): CB 61.105 61.105 32.079 29.026 RESID 85 (K): H 8.176 8.176 8.258 -0.082 N HA C CA CB H RESID 8 (K): 2.871 0.726 ----- 0.051 28.761 0.450 RESID 9 (K): 4.822 0.102 ----- 0.637 26.762 3.333 RESID 10 (I): 0.579 -0.009 ----- -1.258 25.841 0.097 RESID 11 (R): 4.816 0.117 ----- 0.886 27.038 0.289 RESID 12 (I): 2.183 0.052 ----- -0.114 25.123 0.301 RESID 13 (T): -0.122 0.165 ----- -0.913 0.617 -0.023 RESID 14 (T): 6.655 0.396 ----- 0.606 0.153 -0.348 RESID 15 (N): -7.162 0.416 ----- -1.412 27.610 -0.403 RESID 16 (D): -3.484 0.207 ----- -2.630 27.235 0.214 RESID 17 (G): 12.620 ----- ----- 29.139 ----- -0.535 RESID 18 (R): 1.761 -0.221 ----- 1.648 28.328 -0.653 RESID 19 (Q): -2.760 0.272 ----- -0.038 28.214 -0.196 RESID 20 (S): -0.014 -0.043 ----- -0.611 -0.059 -0.184 RESID 21 (M): 2.546 0.082 ----- -0.710 26.724 0.298 RESID 22 (V): 12.770 -0.253 ----- 0.643 28.342 0.240 RESID 23 (T): 4.896 0.222 ----- 1.978 0.895 0.133 RESID 24 (L): -8.926 0.677 ----- -3.679 29.625 1.366 RESID 25 (K): -4.477 0.429 ----- -0.774 28.416 0.569 RESID 26 (S): ----- -0.226 ----- -0.197 -0.816 ----- RESID 27 (S): ----- -0.206 ----- -0.237 1.532 ----- RESID 28 (T): -0.699 -0.135 ----- 2.719 0.909 -0.094 RESID 29 (T): -2.371 0.049 ----- 0.092 1.988 0.494 RESID 30 (F): -1.441 -0.328 ----- 1.192 28.694 0.600 RESID 31 (F): 0.699 0.308 ----- -1.423 28.522 0.940 RESID 32 (E): 0.314 -0.029 ----- -0.570 28.887 -0.622 RESID 33 (L): 2.675 -0.182 ----- 0.438 27.371 0.400 RESID 34 (Q): -0.419 0.490 ----- 0.849 29.590 0.138 RESID 35 (E): 1.762 -0.115 ----- 0.861 27.997 0.248 RESID 36 (S): 2.032 -0.040 ----- 0.467 -0.756 0.579 RESID 37 (I): 1.248 -0.465 ----- 0.112 28.185 0.359 RESID 38 (A): 3.226 -0.535 ----- 1.440 56.000 0.563 RESID 39 (R): 1.423 -0.236 ----- 1.097 28.098 0.176 RESID 40 (E): -0.664 -0.113 ----- -0.445 28.194 -0.010 RESID 41 (F): 6.890 0.130 ----- -0.515 27.886 0.069 RESID 42 (N): -0.496 -0.296 ----- 1.610 25.853 -0.418 RESID 43 (I): -4.680 0.064 ----- -0.202 27.908 -1.666 RESID 44 (P): ----- -0.103 ----- 0.047 28.998 ----- RESID 45 (P): ----- -0.393 ----- 1.431 28.467 ----- RESID 46 (Y): 8.725 -0.268 ----- 1.169 27.150 -0.518 RESID 47 (L): 1.638 -0.009 ----- -0.469 26.219 0.220 RESID 48 (Q): -2.199 -0.573 ----- 1.583 28.149 -0.667 RESID 49 (C): -0.669 -0.063 ----- 1.534 26.606 -0.207 RESID 50 (I): -9.863 0.121 ----- -0.755 28.576 0.752 RESID 51 (R): 3.856 0.472 ----- -0.253 27.757 0.684 RESID 52 (Y): -0.473 0.174 ----- -0.233 29.097 1.425 RESID 53 (G): 11.509 ----- ----- 27.393 ----- -0.151 RESID 54 (F): -3.843 -0.605 ----- 1.505 29.999 -0.275 RESID 55 (P): ----- -0.197 ----- 0.513 29.407 ----- RESID 56 (P): ----- -0.571 ----- 0.798 27.918 ----- RESID 57 (K): -1.066 0.103 ----- -0.694 29.827 0.468 RESID 58 (E): 0.072 0.037 ----- 2.145 28.576 -0.078 RESID 59 (L): -7.976 0.330 ----- -1.488 28.561 0.806 RESID 60 (M): 2.778 0.319 ----- -0.961 27.810 0.394 RESID 61 (P): ----- -1.167 ----- -0.782 27.527 ----- RESID 62 (P): ----- -0.251 ----- -0.520 27.517 ----- RESID 63 (Q): 4.024 -0.520 ----- 0.300 26.354 0.168 RESID 64 (A): 1.564 -0.041 ----- -0.204 56.243 -0.065 RESID 65 (G): 11.759 ----- ----- 27.998 ----- 0.873 RESID 66 (M): -0.777 0.296 ----- -1.787 25.946 0.454 RESID 67 (E): -0.813 -0.351 ----- 1.424 27.332 1.092 RESID 68 (K): 0.911 0.217 ----- -1.356 27.420 0.351 RESID 69 (E): 0.181 -0.110 ----- -0.577 27.041 -0.476 RESID 70 (P): ----- -0.137 ----- -0.121 27.503 ----- RESID 71 (V): 2.968 0.307 ----- -0.274 29.989 -0.091 RESID 72 (P): ----- 0.233 ----- -0.203 25.735 ----- RESID 73 (L): 1.235 -0.113 ----- -0.443 29.196 -0.266 RESID 74 (Q): 3.976 -0.028 ----- -0.527 27.151 0.683 RESID 75 (H): -1.006 -0.168 ----- 1.262 30.767 0.308 RESID 76 (G): 0.668 ----- ----- 27.909 ----- -0.503 RESID 77 (D): 1.145 -0.312 ----- 1.639 27.900 -0.049 RESID 78 (R): 0.435 0.458 ----- -0.505 27.214 -0.050 RESID 79 (I): 3.672 -0.101 ----- -0.126 26.736 0.638 RESID 80 (T): -1.306 0.405 ----- -1.795 0.138 0.344 RESID 81 (I): -2.549 0.096 ----- 0.804 26.838 -0.282 RESID 82 (E): -5.560 -0.513 ----- -0.173 26.881 0.883 RESID 83 (I): -3.129 -0.058 ----- -1.083 28.611 -0.493 RESID 84 (L): -7.707 -0.135 ----- 0.376 27.879 0.892 RESID 85 (K): -2.464 -0.153 ----- 0.415 29.026 -0.082 DATA CS_STAT_INFO N RMS: 4.624 ppm Count: 69 Average Difference: -0.674 +/- 4.609 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 83 Average Difference: 0.003 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.421 ppm Count: 79 Average Difference: -1.473 +/- 6.289 ppm DATA CS_STAT_INFO CB RMS: 27.178 ppm Count: 75 Average Difference: -24.986 +/- 10.765 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 69 Average Difference: -0.197 +/- 0.655 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 120.367 -0.129 RESID 7 (E): HA 4.578 4.578 4.789 -0.211 RESID 7 (E): CA 55.704 55.704 56.029 -0.325 RESID 7 (E): CB 59.736 59.736 30.838 28.898 RESID 7 (E): H 7.976 7.976 8.571 -0.595 RESID 8 (K): N 120.431 120.431 116.980 3.451 RESID 8 (K): HA 4.830 4.830 4.090 0.740 RESID 8 (K): CA 54.660 54.660 54.301 0.359 RESID 8 (K): CB 63.562 63.562 35.243 28.319 RESID 8 (K): H 8.707 8.707 8.086 0.621 RESID 9 (K): N 126.665 126.665 121.823 4.842 RESID 9 (K): HA 5.170 5.170 5.019 0.151 RESID 9 (K): CA 55.514 55.514 54.652 0.862 RESID 9 (K): CB 61.898 61.898 35.276 26.622 RESID 9 (K): H 10.629 10.629 6.973 3.656 RESID 10 (I): N 123.016 123.016 123.653 -0.637 RESID 10 (I): HA 4.723 4.723 4.781 -0.058 RESID 10 (I): CA 58.140 58.140 58.333 -0.193 RESID 10 (I): CB 68.558 68.558 41.920 26.638 RESID 10 (I): H 8.828 8.828 8.330 0.498 RESID 11 (R): N 125.651 125.651 121.024 4.627 RESID 11 (R): HA 4.861 4.861 4.658 0.203 RESID 11 (R): CA 55.788 55.788 55.140 0.648 RESID 11 (R): CB 60.330 60.330 32.506 27.824 RESID 11 (R): H 8.446 8.446 8.339 0.107 RESID 12 (I): N 123.974 123.974 121.957 2.017 RESID 12 (I): HA 4.866 4.866 4.696 0.170 RESID 12 (I): CA 60.430 60.430 60.597 -0.167 RESID 12 (I): CB 68.105 68.105 42.858 25.247 RESID 12 (I): H 8.890 8.890 8.505 0.385 RESID 13 (T): N 119.889 119.889 119.992 -0.103 RESID 13 (T): HA 5.386 5.386 5.172 0.214 RESID 13 (T): CA 60.384 60.384 61.444 -1.060 RESID 13 (T): CB 71.410 71.410 70.756 0.654 RESID 13 (T): H 8.214 8.214 8.086 0.128 RESID 14 (T): N 125.798 125.798 118.581 7.217 RESID 14 (T): HA 5.287 5.287 4.994 0.293 RESID 14 (T): CA 59.790 59.790 58.831 0.959 RESID 14 (T): CB 70.925 70.925 70.788 0.137 RESID 14 (T): H 8.734 8.734 9.110 -0.376 RESID 15 (N): N 117.883 117.883 124.564 -6.681 RESID 15 (N): HA 4.708 4.708 4.312 0.396 RESID 15 (N): CA 54.199 54.199 55.555 -1.356 RESID 15 (N): CB 65.393 65.393 37.729 27.664 RESID 15 (N): H 8.566 8.566 8.996 -0.430 RESID 16 (D): N 116.156 116.156 119.578 -3.422 RESID 16 (D): HA 4.724 4.724 4.531 0.193 RESID 16 (D): CA 52.653 52.653 55.154 -2.501 RESID 16 (D): CB 68.439 68.439 41.376 27.063 RESID 16 (D): H 7.857 7.857 7.636 0.221 RESID 17 (G): N 118.313 118.313 105.956 12.357 RESID 17 (G): CA 73.920 73.920 44.813 29.107 RESID 17 (G): H 7.651 7.651 8.103 -0.452 RESID 18 (R): N 119.707 119.707 117.747 1.960 RESID 18 (R): HA 4.627 4.627 4.834 -0.207 RESID 18 (R): CA 55.843 55.843 54.135 1.708 RESID 18 (R): CB 61.281 61.281 32.902 28.379 RESID 18 (R): H 7.383 7.383 8.063 -0.680 RESID 19 (Q): N 117.857 117.857 119.937 -2.080 RESID 19 (Q): HA 5.714 5.714 5.415 0.299 RESID 19 (Q): CA 54.693 54.693 55.124 -0.431 RESID 19 (Q): CB 60.945 60.945 32.456 28.488 RESID 19 (Q): H 8.571 8.571 8.714 -0.143 RESID 20 (S): N 116.086 116.086 115.720 0.366 RESID 20 (S): HA 4.600 4.600 4.624 -0.024 RESID 20 (S): CA 57.217 57.217 57.748 -0.531 RESID 20 (S): CB 65.892 65.892 64.873 1.019 RESID 20 (S): H 9.086 9.086 9.214 -0.128 RESID 21 (M): N 122.645 122.645 120.915 1.730 RESID 21 (M): HA 5.366 5.366 5.378 -0.012 RESID 21 (M): CA 54.020 54.020 54.475 -0.455 RESID 21 (M): CB 61.689 61.689 35.248 26.441 RESID 21 (M): H 8.476 8.476 8.182 0.294 RESID 22 (V): N 121.894 121.894 109.526 12.368 RESID 22 (V): HA 4.452 4.452 4.808 -0.356 RESID 22 (V): CA 60.203 60.203 59.334 0.869 RESID 22 (V): CB 63.106 63.106 35.042 28.064 RESID 22 (V): H 8.910 8.910 8.441 0.469 RESID 23 (T): N 120.969 120.969 116.038 4.931 RESID 23 (T): HA 4.716 4.716 4.441 0.275 RESID 23 (T): CA 62.179 62.179 60.465 1.714 RESID 23 (T): CB 69.100 69.100 67.789 1.311 RESID 23 (T): H 8.595 8.595 8.285 0.310 RESID 24 (L): N 116.072 116.072 124.911 -8.839 RESID 24 (L): HA 4.657 4.657 3.968 0.689 RESID 24 (L): CA 52.819 52.819 56.267 -3.448 RESID 24 (L): CB 71.796 71.796 42.340 29.456 RESID 24 (L): H 9.293 9.293 7.887 1.406 RESID 25 (K): N 119.011 119.011 125.187 -6.176 RESID 25 (K): HA 4.684 4.684 4.332 0.352 RESID 25 (K): CA 55.578 55.578 57.335 -1.757 RESID 25 (K): CB 61.903 61.903 33.466 28.437 RESID 25 (K): H 8.465 8.465 7.908 0.557 RESID 26 (S): HA 3.938 3.938 4.100 -0.162 RESID 26 (S): CA 62.044 62.044 61.368 0.676 RESID 26 (S): CB 62.438 62.438 63.177 -0.739 RESID 27 (S): HA 4.361 4.361 4.584 -0.223 RESID 27 (S): CA 57.663 57.663 57.505 0.158 RESID 27 (S): CB 63.870 63.870 62.395 1.475 RESID 28 (T): N 119.981 119.981 120.854 -0.873 RESID 28 (T): HA 4.322 4.322 4.596 -0.274 RESID 28 (T): CA 65.387 65.387 63.335 2.052 RESID 28 (T): CB 70.104 70.104 68.954 1.150 RESID 28 (T): H 7.452 7.452 7.757 -0.305 RESID 29 (T): N 120.236 120.236 121.852 -1.616 RESID 29 (T): HA 4.691 4.691 4.450 0.241 RESID 29 (T): CA 60.453 60.453 61.364 -0.911 RESID 29 (T): CB 72.361 72.361 70.183 2.178 RESID 29 (T): H 8.663 8.663 8.053 0.610 RESID 30 (F): N 122.822 122.822 123.483 -0.661 RESID 30 (F): HA 3.714 3.714 4.075 -0.361 RESID 30 (F): CA 63.065 63.065 61.545 1.520 RESID 30 (F): CB 67.562 67.562 38.838 28.724 RESID 30 (F): H 9.725 9.725 9.124 0.601 RESID 31 (F): N 117.555 117.555 116.378 1.177 RESID 31 (F): HA 4.360 4.360 4.149 0.211 RESID 31 (F): CA 60.479 60.479 60.967 -0.488 RESID 31 (F): CB 66.849 66.849 38.255 28.594 RESID 31 (F): H 8.315 8.315 7.160 1.155 RESID 32 (E): N 119.405 119.405 119.608 -0.203 RESID 32 (E): HA 3.960 3.960 4.061 -0.101 RESID 32 (E): CA 58.855 58.855 59.355 -0.500 RESID 32 (E): CB 58.480 58.480 29.362 29.118 RESID 32 (E): H 7.649 7.649 7.601 0.048 RESID 33 (L): N 123.618 123.618 121.037 2.581 RESID 33 (L): HA 3.896 3.896 4.054 -0.158 RESID 33 (L): CA 58.128 58.128 57.897 0.231 RESID 33 (L): CB 69.053 69.053 41.712 27.341 RESID 33 (L): H 8.554 8.554 8.470 0.084 RESID 34 (Q): N 116.546 116.546 116.467 0.079 RESID 34 (Q): HA 4.260 4.260 3.825 0.435 RESID 34 (Q): CA 59.962 59.962 58.901 1.061 RESID 34 (Q): CB 57.616 57.616 28.111 29.505 RESID 34 (Q): H 8.039 8.039 7.676 0.363 RESID 35 (E): N 120.490 120.490 118.438 2.052 RESID 35 (E): HA 3.933 3.933 4.164 -0.231 RESID 35 (E): CA 59.440 59.440 58.034 1.406 RESID 35 (E): CB 57.435 57.435 29.375 28.061 RESID 35 (E): H 7.987 7.987 7.689 0.298 RESID 36 (S): N 117.702 117.702 117.276 0.426 RESID 36 (S): HA 4.143 4.143 4.177 -0.034 RESID 36 (S): CA 62.557 62.557 62.285 0.272 RESID 36 (S): CB 62.630 62.630 63.352 -0.722 RESID 36 (S): H 8.095 8.095 7.680 0.415 RESID 37 (I): N 122.697 122.697 120.905 1.792 RESID 37 (I): HA 3.432 3.432 3.892 -0.460 RESID 37 (I): CA 65.580 65.580 65.283 0.297 RESID 37 (I): CB 65.935 65.935 37.802 28.133 RESID 37 (I): H 8.164 8.164 7.859 0.305 RESID 38 (A): N 123.583 123.583 120.454 3.129 RESID 38 (A): HA 3.998 3.998 4.524 -0.526 RESID 38 (A): CA 55.877 55.877 54.307 1.570 RESID 38 (A): CB 74.478 74.478 18.498 55.980 RESID 38 (A): H 8.263 8.263 7.775 0.488 RESID 39 (R): N 118.128 118.128 116.442 1.686 RESID 39 (R): HA 3.993 3.993 4.246 -0.253 RESID 39 (R): CA 58.852 58.852 57.930 0.922 RESID 39 (R): CB 58.363 58.363 30.348 28.015 RESID 39 (R): H 8.006 8.006 7.671 0.335 RESID 40 (E): N 117.131 117.131 118.658 -1.527 RESID 40 (E): HA 3.883 3.883 4.060 -0.177 RESID 40 (E): CA 57.989 57.989 58.640 -0.651 RESID 40 (E): CB 57.917 57.917 30.250 27.667 RESID 40 (E): H 7.773 7.773 7.769 0.004 RESID 41 (F): N 122.915 122.915 115.944 6.971 RESID 41 (F): HA 4.847 4.847 4.619 0.229 RESID 41 (F): CA 56.120 56.120 57.048 -0.928 RESID 41 (F): CB 69.756 69.756 41.742 28.014 RESID 41 (F): H 8.086 8.086 8.001 0.085 RESID 42 (N): N 118.354 118.354 118.849 -0.495 RESID 42 (N): HA 4.602 4.602 4.880 -0.278 RESID 42 (N): CA 54.314 54.314 52.722 1.592 RESID 42 (N): CB 64.807 64.807 38.834 25.973 RESID 42 (N): H 8.185 8.185 8.614 -0.429 RESID 43 (I): N 116.621 116.621 121.239 -4.618 RESID 43 (I): HA 4.547 4.547 4.478 0.069 RESID 43 (I): CA 57.400 57.400 57.528 -0.128 RESID 43 (I): CB 69.214 69.214 41.209 28.005 RESID 43 (I): H 6.172 6.172 7.839 -1.667 RESID 44 (P): HA 4.562 4.562 4.730 -0.168 RESID 44 (P): CA 61.300 61.300 61.625 -0.325 RESID 44 (P): CB 59.576 59.576 31.156 28.420 RESID 45 (P): HA 3.881 3.881 4.391 -0.510 RESID 45 (P): CA 66.607 66.607 65.179 1.428 RESID 45 (P): CB 60.209 60.209 31.784 28.425 RESID 46 (Y): N 121.669 121.669 112.290 9.379 RESID 46 (Y): HA 4.518 4.518 4.753 -0.235 RESID 46 (Y): CA 58.329 58.329 57.461 0.868 RESID 46 (Y): CB 64.336 64.336 37.356 26.980 RESID 46 (Y): H 7.150 7.150 7.666 -0.516 RESID 47 (L): N 119.536 119.536 117.957 1.579 RESID 47 (L): HA 4.477 4.477 4.480 -0.003 RESID 47 (L): CA 53.606 53.606 54.024 -0.418 RESID 47 (L): CB 69.736 69.736 43.506 26.230 RESID 47 (L): H 7.476 7.476 7.157 0.319 RESID 48 (Q): N 116.917 116.917 119.016 -2.099 RESID 48 (Q): HA 3.927 3.927 4.477 -0.550 RESID 48 (Q): CA 56.199 56.199 54.758 1.441 RESID 48 (Q): CB 57.871 57.871 29.977 27.894 RESID 48 (Q): H 7.189 7.189 7.827 -0.638 RESID 49 (C): N 124.585 124.585 125.509 -0.924 RESID 49 (C): HA 4.655 4.655 4.695 -0.040 RESID 49 (C): CA 58.688 58.688 57.370 1.318 RESID 49 (C): CB 54.747 54.747 27.517 27.230 RESID 49 (C): H 8.148 8.148 8.338 -0.190 RESID 50 (I): N 119.534 119.534 129.447 -9.913 RESID 50 (I): HA 4.552 4.552 4.291 0.261 RESID 50 (I): CA 61.500 61.500 62.362 -0.862 RESID 50 (I): CB 67.671 67.671 39.091 28.580 RESID 50 (I): H 9.335 9.335 8.383 0.952 RESID 51 (R): N 125.219 125.219 120.474 4.745 RESID 51 (R): HA 5.577 5.577 4.901 0.676 RESID 51 (R): CA 54.366 54.366 54.510 -0.144 RESID 51 (R): CB 61.991 61.991 33.971 28.020 RESID 51 (R): H 9.063 9.063 8.222 0.841 RESID 52 (Y): N 118.759 118.759 118.982 -0.223 RESID 52 (Y): HA 5.254 5.254 5.027 0.227 RESID 52 (Y): CA 55.643 55.643 56.261 -0.618 RESID 52 (Y): CB 70.577 70.577 41.693 28.884 RESID 52 (Y): H 9.272 9.272 7.713 1.559 RESID 53 (G): N 119.226 119.226 108.242 10.984 RESID 53 (G): CA 72.154 72.154 45.127 27.027 RESID 53 (G): H 8.597 8.597 8.777 -0.180 RESID 54 (F): N 116.392 116.392 118.611 -2.219 RESID 54 (F): HA 4.270 4.270 4.851 -0.581 RESID 54 (F): CA 56.337 56.337 55.509 0.828 RESID 54 (F): CB 70.011 70.011 40.590 29.421 RESID 54 (F): H 7.940 7.940 8.237 -0.297 RESID 55 (P): HA 3.885 3.885 4.595 -0.710 RESID 55 (P): CA 61.713 61.713 61.423 0.290 RESID 55 (P): CB 60.375 60.375 31.222 29.153 RESID 56 (P): HA 4.021 4.021 4.303 -0.282 RESID 56 (P): CA 63.430 63.430 62.978 0.452 RESID 56 (P): CB 60.184 60.184 31.978 28.206 RESID 57 (K): N 123.833 123.833 123.723 0.110 RESID 57 (K): HA 4.475 4.475 4.219 0.256 RESID 57 (K): CA 54.175 54.175 55.271 -1.096 RESID 57 (K): CB 63.499 63.499 33.240 30.259 RESID 57 (K): H 8.704 8.704 7.859 0.845 RESID 58 (E): N 121.370 121.370 118.926 2.444 RESID 58 (E): HA 4.705 4.705 4.172 0.533 RESID 58 (E): CA 56.777 56.777 57.116 -0.339 RESID 58 (E): CB 58.628 58.628 30.038 28.590 RESID 58 (E): H 8.518 8.518 8.483 0.035 RESID 59 (L): N 117.064 117.064 118.466 -1.402 RESID 59 (L): HA 4.542 4.542 4.123 0.419 RESID 59 (L): CA 54.187 54.187 55.148 -0.961 RESID 59 (L): CB 69.879 69.879 41.082 28.797 RESID 59 (L): H 9.009 9.009 7.864 1.145 RESID 60 (M): N 126.192 126.192 118.336 7.856 RESID 60 (M): HA 4.710 4.710 4.383 0.327 RESID 60 (M): CA 52.662 52.662 54.201 -1.539 RESID 60 (M): CB 59.471 59.471 32.088 27.383 RESID 60 (M): H 8.198 8.198 7.808 0.390 RESID 61 (P): HA 2.698 2.698 3.938 -1.240 RESID 61 (P): CA 60.248 60.248 61.235 -0.987 RESID 61 (P): CB 58.362 58.362 30.624 27.738 RESID 62 (P): HA 4.212 4.212 4.306 -0.094 RESID 62 (P): CA 61.914 61.914 62.732 -0.818 RESID 62 (P): CB 60.190 60.190 32.476 27.714 RESID 63 (Q): N 120.199 120.199 116.507 3.692 RESID 63 (Q): HA 4.097 4.097 4.559 -0.462 RESID 63 (Q): CA 55.051 55.051 54.849 0.202 RESID 63 (Q): CB 57.870 57.870 31.587 26.283 RESID 63 (Q): H 8.311 8.311 8.231 0.080 RESID 64 (A): N 123.595 123.595 122.407 1.188 RESID 64 (A): HA 4.207 4.207 4.079 0.128 RESID 64 (A): CA 53.853 53.853 53.689 0.164 RESID 64 (A): CB 73.963 73.963 17.209 56.754 RESID 64 (A): H 8.334 8.334 8.482 -0.148 RESID 65 (G): N 125.164 125.164 112.232 12.932 RESID 65 (G): CA 73.464 73.464 45.314 28.150 RESID 65 (G): H 9.200 9.200 8.489 0.711 RESID 66 (M): N 119.677 119.677 121.856 -2.179 RESID 66 (M): HA 4.886 4.886 4.444 0.442 RESID 66 (M): CA 54.500 54.500 56.905 -2.405 RESID 66 (M): CB 59.677 59.677 32.997 26.680 RESID 66 (M): H 8.309 8.309 7.900 0.409 RESID 67 (E): N 119.772 119.772 119.252 0.520 RESID 67 (E): HA 3.866 3.866 4.212 -0.346 RESID 67 (E): CA 60.893 60.893 59.201 1.692 RESID 67 (E): CB 56.684 56.684 29.077 27.607 RESID 67 (E): H 9.510 9.510 7.986 1.524 RESID 68 (K): N 116.591 116.591 116.746 -0.155 RESID 68 (K): HA 4.499 4.499 4.371 0.128 RESID 68 (K): CA 55.650 55.650 56.824 -1.174 RESID 68 (K): CB 59.515 59.515 32.771 26.744 RESID 68 (K): H 8.573 8.573 7.619 0.954 RESID 69 (E): N 122.472 122.472 120.385 2.087 RESID 69 (E): HA 4.373 4.373 4.455 -0.082 RESID 69 (E): CA 54.660 54.660 55.074 -0.414 RESID 69 (E): CB 57.464 57.464 29.496 27.968 RESID 69 (E): H 7.549 7.549 7.734 -0.185 RESID 70 (P): HA 4.380 4.380 4.458 -0.078 RESID 70 (P): CA 62.147 62.147 62.484 -0.337 RESID 70 (P): CB 60.027 60.027 32.498 27.529 RESID 71 (V): N 118.625 118.625 115.222 3.403 RESID 71 (V): HA 4.493 4.493 4.275 0.218 RESID 71 (V): CA 59.000 59.000 60.195 -1.195 RESID 71 (V): CB 59.909 59.909 30.762 29.147 RESID 71 (V): H 8.673 8.673 8.584 0.089 RESID 72 (P): HA 4.634 4.634 4.269 0.365 RESID 72 (P): CA 63.337 63.337 63.931 -0.594 RESID 72 (P): CB 56.945 56.945 31.114 25.831 RESID 73 (L): N 119.683 119.683 118.135 1.548 RESID 73 (L): HA 4.481 4.481 4.691 -0.210 RESID 73 (L): CA 53.367 53.367 53.937 -0.570 RESID 73 (L): CB 72.501 72.501 43.060 29.441 RESID 73 (L): H 7.165 7.165 7.450 -0.285 RESID 74 (Q): N 121.748 121.748 118.301 3.447 RESID 74 (Q): HA 4.525 4.525 4.527 -0.002 RESID 74 (Q): CA 53.399 53.399 53.854 -0.455 RESID 74 (Q): CB 59.539 59.539 32.296 27.243 RESID 74 (Q): H 9.337 9.337 8.408 0.929 RESID 75 (H): N 119.038 119.038 119.831 -0.793 RESID 75 (H): HA 4.157 4.157 4.321 -0.164 RESID 75 (H): CA 59.038 59.038 57.975 1.063 RESID 75 (H): CB 59.557 59.557 28.827 30.730 RESID 75 (H): H 8.830 8.830 8.489 0.341 RESID 76 (G): N 116.469 116.469 114.754 1.715 RESID 76 (G): CA 72.789 72.789 44.903 27.886 RESID 76 (G): H 8.767 8.767 9.158 -0.391 RESID 77 (D): N 121.741 121.741 121.562 0.179 RESID 77 (D): HA 4.647 4.647 4.973 -0.326 RESID 77 (D): CA 55.530 55.530 52.921 2.609 RESID 77 (D): CB 69.992 69.992 42.050 27.942 RESID 77 (D): H 8.130 8.130 8.190 -0.060 RESID 78 (R): N 117.852 117.852 116.972 0.880 RESID 78 (R): HA 5.336 5.336 4.813 0.523 RESID 78 (R): CA 54.360 54.360 54.872 -0.512 RESID 78 (R): CB 60.210 60.210 32.986 27.224 RESID 78 (R): H 8.349 8.349 8.383 -0.034 RESID 79 (I): N 119.389 119.389 115.488 3.901 RESID 79 (I): HA 5.252 5.252 5.321 -0.069 RESID 79 (I): CA 59.321 59.321 59.784 -0.463 RESID 79 (I): CB 68.710 68.710 42.140 26.570 RESID 79 (I): H 9.002 9.002 8.317 0.685 RESID 80 (T): N 116.678 116.678 117.421 -0.743 RESID 80 (T): HA 5.363 5.363 5.047 0.316 RESID 80 (T): CA 59.609 59.609 61.695 -2.086 RESID 80 (T): CB 71.177 71.177 71.053 0.124 RESID 80 (T): H 9.009 9.009 8.691 0.318 RESID 81 (I): N 122.867 122.867 125.571 -2.704 RESID 81 (I): HA 4.789 4.789 4.644 0.145 RESID 81 (I): CA 58.354 58.354 57.767 0.587 RESID 81 (I): CB 66.894 66.894 40.202 26.692 RESID 81 (I): H 8.828 8.828 9.063 -0.235 RESID 82 (E): N 117.213 117.213 123.340 -6.127 RESID 82 (E): HA 4.294 4.294 4.873 -0.579 RESID 82 (E): CA 54.121 54.121 54.240 -0.119 RESID 82 (E): CB 59.198 59.198 32.316 26.882 RESID 82 (E): H 9.050 9.050 8.148 0.902 RESID 83 (I): N 125.378 125.378 128.831 -3.453 RESID 83 (I): HA 4.178 4.178 4.231 -0.053 RESID 83 (I): CA 61.483 61.483 62.752 -1.269 RESID 83 (I): CB 65.926 65.926 37.010 28.916 RESID 83 (I): H 7.896 7.896 8.377 -0.481 RESID 84 (L): N 119.825 119.825 127.109 -7.284 RESID 84 (L): HA 4.234 4.234 4.310 -0.076 RESID 84 (L): CA 54.850 54.850 54.323 0.527 RESID 84 (L): CB 70.354 70.354 42.615 27.739 RESID 84 (L): H 9.019 9.019 8.137 0.882 RESID 85 (K): N 119.072 119.072 121.495 -2.423 RESID 85 (K): HA 4.230 4.230 4.338 -0.108 RESID 85 (K): CA 56.306 56.306 56.657 -0.351 RESID 85 (K): CB 61.105 61.105 31.577 29.528 RESID 85 (K): H 8.176 8.176 8.421 -0.245 N HA C CA CB H RESID 8 (K): 3.451 0.740 ----- 0.359 28.319 0.621 RESID 9 (K): 4.842 0.151 ----- 0.862 26.622 3.656 RESID 10 (I): -0.637 -0.058 ----- -0.193 26.638 0.498 RESID 11 (R): 4.627 0.203 ----- 0.648 27.824 0.107 RESID 12 (I): 2.017 0.170 ----- -0.167 25.247 0.385 RESID 13 (T): -0.103 0.214 ----- -1.060 0.654 0.128 RESID 14 (T): 7.217 0.293 ----- 0.959 0.137 -0.376 RESID 15 (N): -6.681 0.396 ----- -1.356 27.664 -0.430 RESID 16 (D): -3.422 0.193 ----- -2.501 27.063 0.221 RESID 17 (G): 12.357 ----- ----- 29.107 ----- -0.452 RESID 18 (R): 1.960 -0.207 ----- 1.708 28.379 -0.680 RESID 19 (Q): -2.080 0.299 ----- -0.431 28.488 -0.143 RESID 20 (S): 0.366 -0.024 ----- -0.531 1.019 -0.128 RESID 21 (M): 1.730 -0.012 ----- -0.455 26.441 0.294 RESID 22 (V): 12.368 -0.356 ----- 0.869 28.064 0.469 RESID 23 (T): 4.931 0.275 ----- 1.714 1.311 0.310 RESID 24 (L): -8.839 0.689 ----- -3.448 29.456 1.406 RESID 25 (K): -6.176 0.352 ----- -1.757 28.437 0.557 RESID 26 (S): ----- -0.162 ----- 0.676 -0.739 ----- RESID 27 (S): ----- -0.223 ----- 0.158 1.475 ----- RESID 28 (T): -0.873 -0.274 ----- 2.052 1.150 -0.305 RESID 29 (T): -1.616 0.241 ----- -0.911 2.178 0.610 RESID 30 (F): -0.661 -0.361 ----- 1.520 28.724 0.601 RESID 31 (F): 1.177 0.211 ----- -0.488 28.594 1.155 RESID 32 (E): -0.203 -0.101 ----- -0.500 29.118 0.048 RESID 33 (L): 2.581 -0.158 ----- 0.231 27.341 0.084 RESID 34 (Q): 0.079 0.435 ----- 1.061 29.505 0.363 RESID 35 (E): 2.052 -0.231 ----- 1.406 28.061 0.298 RESID 36 (S): 0.426 -0.034 ----- 0.272 -0.722 0.415 RESID 37 (I): 1.792 -0.460 ----- 0.297 28.133 0.305 RESID 38 (A): 3.129 -0.526 ----- 1.570 55.980 0.488 RESID 39 (R): 1.686 -0.253 ----- 0.922 28.015 0.335 RESID 40 (E): -1.527 -0.177 ----- -0.651 27.667 0.004 RESID 41 (F): 6.971 0.229 ----- -0.928 28.014 0.085 RESID 42 (N): -0.495 -0.278 ----- 1.592 25.973 -0.429 RESID 43 (I): -4.618 0.069 ----- -0.128 28.005 -1.667 RESID 44 (P): ----- -0.168 ----- -0.325 28.420 ----- RESID 45 (P): ----- -0.510 ----- 1.428 28.425 ----- RESID 46 (Y): 9.379 -0.235 ----- 0.868 26.980 -0.516 RESID 47 (L): 1.579 -0.003 ----- -0.418 26.230 0.319 RESID 48 (Q): -2.099 -0.550 ----- 1.441 27.894 -0.638 RESID 49 (C): -0.924 -0.040 ----- 1.318 27.230 -0.190 RESID 50 (I): -9.913 0.261 ----- -0.862 28.580 0.952 RESID 51 (R): 4.745 0.676 ----- -0.144 28.020 0.841 RESID 52 (Y): -0.223 0.227 ----- -0.618 28.884 1.559 RESID 53 (G): 10.984 ----- ----- 27.027 ----- -0.180 RESID 54 (F): -2.219 -0.581 ----- 0.828 29.421 -0.297 RESID 55 (P): ----- -0.710 ----- 0.290 29.153 ----- RESID 56 (P): ----- -0.282 ----- 0.452 28.206 ----- RESID 57 (K): 0.110 0.256 ----- -1.096 30.259 0.845 RESID 58 (E): 2.444 0.533 ----- -0.339 28.590 0.035 RESID 59 (L): -1.402 0.419 ----- -0.961 28.797 1.145 RESID 60 (M): 7.856 0.327 ----- -1.539 27.383 0.390 RESID 61 (P): ----- -1.240 ----- -0.987 27.738 ----- RESID 62 (P): ----- -0.094 ----- -0.818 27.714 ----- RESID 63 (Q): 3.692 -0.462 ----- 0.202 26.283 0.080 RESID 64 (A): 1.188 0.128 ----- 0.164 56.754 -0.148 RESID 65 (G): 12.932 ----- ----- 28.150 ----- 0.711 RESID 66 (M): -2.179 0.442 ----- -2.405 26.680 0.409 RESID 67 (E): 0.520 -0.346 ----- 1.692 27.607 1.524 RESID 68 (K): -0.155 0.128 ----- -1.174 26.744 0.954 RESID 69 (E): 2.087 -0.082 ----- -0.414 27.968 -0.185 RESID 70 (P): ----- -0.078 ----- -0.337 27.529 ----- RESID 71 (V): 3.403 0.218 ----- -1.195 29.147 0.089 RESID 72 (P): ----- 0.365 ----- -0.594 25.831 ----- RESID 73 (L): 1.548 -0.210 ----- -0.570 29.441 -0.285 RESID 74 (Q): 3.447 -0.002 ----- -0.455 27.243 0.929 RESID 75 (H): -0.793 -0.164 ----- 1.063 30.730 0.341 RESID 76 (G): 1.715 ----- ----- 27.886 ----- -0.391 RESID 77 (D): 0.179 -0.326 ----- 2.609 27.942 -0.060 RESID 78 (R): 0.880 0.523 ----- -0.512 27.224 -0.034 RESID 79 (I): 3.901 -0.069 ----- -0.463 26.570 0.685 RESID 80 (T): -0.743 0.316 ----- -2.086 0.124 0.318 RESID 81 (I): -2.704 0.145 ----- 0.587 26.692 -0.235 RESID 82 (E): -6.127 -0.579 ----- -0.119 26.882 0.902 RESID 83 (I): -3.453 -0.053 ----- -1.269 28.916 -0.481 RESID 84 (L): -7.284 -0.076 ----- 0.527 27.739 0.882 RESID 85 (K): -2.423 -0.108 ----- -0.351 29.528 -0.245 DATA CS_STAT_INFO N RMS: 4.658 ppm Count: 69 Average Difference: -0.980 +/- 4.587 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 83 Average Difference: -0.009 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.408 ppm Count: 79 Average Difference: -1.375 +/- 6.298 ppm DATA CS_STAT_INFO CB RMS: 27.221 ppm Count: 75 Average Difference: -25.048 +/- 10.727 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 69 Average Difference: -0.265 +/- 0.710 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 123.125 -2.887 RESID 7 (E): HA 4.578 4.578 4.551 0.027 RESID 7 (E): CA 55.704 55.704 55.384 0.320 RESID 7 (E): CB 59.736 59.736 32.613 27.123 RESID 7 (E): H 7.976 7.976 8.521 -0.545 RESID 8 (K): N 120.431 120.431 121.316 -0.885 RESID 8 (K): HA 4.830 4.830 4.433 0.397 RESID 8 (K): CA 54.660 54.660 54.539 0.121 RESID 8 (K): CB 63.562 63.562 34.852 28.710 RESID 8 (K): H 8.707 8.707 8.937 -0.230 RESID 9 (K): N 126.665 126.665 123.335 3.330 RESID 9 (K): HA 5.170 5.170 5.166 0.004 RESID 9 (K): CA 55.514 55.514 54.671 0.843 RESID 9 (K): CB 61.898 61.898 34.388 27.510 RESID 9 (K): H 10.629 10.629 6.812 3.817 RESID 10 (I): N 123.016 123.016 122.649 0.367 RESID 10 (I): HA 4.723 4.723 4.742 -0.019 RESID 10 (I): CA 58.140 58.140 59.162 -1.022 RESID 10 (I): CB 68.558 68.558 42.590 25.968 RESID 10 (I): H 8.828 8.828 8.342 0.486 RESID 11 (R): N 125.651 125.651 121.686 3.965 RESID 11 (R): HA 4.861 4.861 4.786 0.075 RESID 11 (R): CA 55.788 55.788 55.151 0.637 RESID 11 (R): CB 60.330 60.330 32.886 27.444 RESID 11 (R): H 8.446 8.446 8.132 0.314 RESID 12 (I): N 123.974 123.974 123.955 0.019 RESID 12 (I): HA 4.866 4.866 4.803 0.063 RESID 12 (I): CA 60.430 60.430 60.442 -0.012 RESID 12 (I): CB 68.105 68.105 42.552 25.553 RESID 12 (I): H 8.890 8.890 9.099 -0.209 RESID 13 (T): N 119.889 119.889 121.250 -1.361 RESID 13 (T): HA 5.386 5.386 5.256 0.130 RESID 13 (T): CA 60.384 60.384 61.209 -0.826 RESID 13 (T): CB 71.410 71.410 70.970 0.440 RESID 13 (T): H 8.214 8.214 8.294 -0.080 RESID 14 (T): N 125.798 125.798 119.464 6.334 RESID 14 (T): HA 5.287 5.287 5.011 0.276 RESID 14 (T): CA 59.790 59.790 59.566 0.224 RESID 14 (T): CB 70.925 70.925 71.020 -0.095 RESID 14 (T): H 8.734 8.734 9.290 -0.556 RESID 15 (N): N 117.883 117.883 125.194 -7.311 RESID 15 (N): HA 4.708 4.708 4.339 0.369 RESID 15 (N): CA 54.199 54.199 55.761 -1.562 RESID 15 (N): CB 65.393 65.393 37.675 27.718 RESID 15 (N): H 8.566 8.566 9.031 -0.465 RESID 16 (D): N 116.156 116.156 119.770 -3.614 RESID 16 (D): HA 4.724 4.724 4.513 0.211 RESID 16 (D): CA 52.653 52.653 54.776 -2.123 RESID 16 (D): CB 68.439 68.439 41.365 27.074 RESID 16 (D): H 7.857 7.857 7.697 0.160 RESID 17 (G): N 118.313 118.313 106.904 11.409 RESID 17 (G): CA 73.920 73.920 44.848 29.072 RESID 17 (G): H 7.651 7.651 8.264 -0.613 RESID 18 (R): N 119.707 119.707 117.989 1.718 RESID 18 (R): HA 4.627 4.627 4.830 -0.203 RESID 18 (R): CA 55.843 55.843 54.226 1.617 RESID 18 (R): CB 61.281 61.281 32.941 28.340 RESID 18 (R): H 7.383 7.383 8.104 -0.721 RESID 19 (Q): N 117.857 117.857 120.179 -2.322 RESID 19 (Q): HA 5.714 5.714 5.502 0.212 RESID 19 (Q): CA 54.693 54.693 54.812 -0.118 RESID 19 (Q): CB 60.945 60.945 32.272 28.673 RESID 19 (Q): H 8.571 8.571 8.584 -0.013 RESID 20 (S): N 116.086 116.086 114.144 1.942 RESID 20 (S): HA 4.600 4.600 4.741 -0.141 RESID 20 (S): CA 57.217 57.217 57.620 -0.404 RESID 20 (S): CB 65.892 65.892 64.321 1.571 RESID 20 (S): H 9.086 9.086 8.974 0.112 RESID 21 (M): N 122.645 122.645 120.855 1.790 RESID 21 (M): HA 5.366 5.366 5.566 -0.200 RESID 21 (M): CA 54.020 54.020 53.813 0.207 RESID 21 (M): CB 61.689 61.689 36.206 25.483 RESID 21 (M): H 8.476 8.476 8.283 0.193 RESID 22 (V): N 121.894 121.894 110.166 11.728 RESID 22 (V): HA 4.452 4.452 4.900 -0.448 RESID 22 (V): CA 60.203 60.203 59.362 0.841 RESID 22 (V): CB 63.106 63.106 34.987 28.119 RESID 22 (V): H 8.910 8.910 8.308 0.602 RESID 23 (T): N 120.969 120.969 116.741 4.228 RESID 23 (T): HA 4.716 4.716 4.562 0.154 RESID 23 (T): CA 62.179 62.179 60.255 1.925 RESID 23 (T): CB 69.100 69.100 68.692 0.408 RESID 23 (T): H 8.595 8.595 8.486 0.109 RESID 24 (L): N 116.072 116.072 123.921 -7.849 RESID 24 (L): HA 4.657 4.657 3.956 0.701 RESID 24 (L): CA 52.819 52.819 55.588 -2.769 RESID 24 (L): CB 71.796 71.796 42.354 29.442 RESID 24 (L): H 9.293 9.293 8.040 1.253 RESID 25 (K): N 119.011 119.011 124.751 -5.740 RESID 25 (K): HA 4.684 4.684 4.240 0.444 RESID 25 (K): CA 55.578 55.578 56.151 -0.573 RESID 25 (K): CB 61.903 61.903 33.204 28.699 RESID 25 (K): H 8.465 8.465 7.877 0.588 RESID 26 (S): HA 3.938 3.938 4.197 -0.259 RESID 26 (S): CA 62.044 62.044 61.567 0.477 RESID 26 (S): CB 62.438 62.438 63.056 -0.618 RESID 27 (S): HA 4.361 4.361 4.621 -0.260 RESID 27 (S): CA 57.663 57.663 57.367 0.296 RESID 27 (S): CB 63.870 63.870 62.771 1.099 RESID 28 (T): N 119.981 119.981 120.499 -0.518 RESID 28 (T): HA 4.322 4.322 4.598 -0.276 RESID 28 (T): CA 65.387 65.387 62.213 3.174 RESID 28 (T): CB 70.104 70.104 69.629 0.475 RESID 28 (T): H 7.452 7.452 7.602 -0.150 RESID 29 (T): N 120.236 120.236 121.942 -1.706 RESID 29 (T): HA 4.691 4.691 4.533 0.158 RESID 29 (T): CA 60.453 60.453 61.451 -0.998 RESID 29 (T): CB 72.361 72.361 70.419 1.942 RESID 29 (T): H 8.663 8.663 8.369 0.294 RESID 30 (F): N 122.822 122.822 123.111 -0.289 RESID 30 (F): HA 3.714 3.714 4.127 -0.413 RESID 30 (F): CA 63.065 63.065 62.133 0.932 RESID 30 (F): CB 67.562 67.562 39.032 28.530 RESID 30 (F): H 9.725 9.725 9.330 0.395 RESID 31 (F): N 117.555 117.555 116.883 0.672 RESID 31 (F): HA 4.360 4.360 4.030 0.330 RESID 31 (F): CA 60.479 60.479 62.173 -1.694 RESID 31 (F): CB 66.849 66.849 38.440 28.409 RESID 31 (F): H 8.315 8.315 7.892 0.423 RESID 32 (E): N 119.405 119.405 118.898 0.507 RESID 32 (E): HA 3.960 3.960 3.971 -0.011 RESID 32 (E): CA 58.855 58.855 59.365 -0.510 RESID 32 (E): CB 58.480 58.480 29.580 28.900 RESID 32 (E): H 7.649 7.649 8.310 -0.661 RESID 33 (L): N 123.618 123.618 121.281 2.337 RESID 33 (L): HA 3.896 3.896 4.124 -0.228 RESID 33 (L): CA 58.128 58.128 57.301 0.827 RESID 33 (L): CB 69.053 69.053 41.794 27.259 RESID 33 (L): H 8.554 8.554 8.291 0.263 RESID 34 (Q): N 116.546 116.546 116.915 -0.369 RESID 34 (Q): HA 4.260 4.260 3.711 0.549 RESID 34 (Q): CA 59.962 59.962 59.099 0.863 RESID 34 (Q): CB 57.616 57.616 27.986 29.630 RESID 34 (Q): H 8.039 8.039 8.135 -0.096 RESID 35 (E): N 120.490 120.490 117.569 2.921 RESID 35 (E): HA 3.933 3.933 4.098 -0.165 RESID 35 (E): CA 59.440 59.440 58.319 1.121 RESID 35 (E): CB 57.435 57.435 29.525 27.910 RESID 35 (E): H 7.987 7.987 7.717 0.270 RESID 36 (S): N 117.702 117.702 115.229 2.473 RESID 36 (S): HA 4.143 4.143 4.259 -0.116 RESID 36 (S): CA 62.557 62.557 61.545 1.012 RESID 36 (S): CB 62.630 62.630 63.414 -0.784 RESID 36 (S): H 8.095 8.095 7.514 0.581 RESID 37 (I): N 122.697 122.697 121.400 1.297 RESID 37 (I): HA 3.432 3.432 3.828 -0.396 RESID 37 (I): CA 65.580 65.580 65.480 0.100 RESID 37 (I): CB 65.935 65.935 37.408 28.527 RESID 37 (I): H 8.164 8.164 7.818 0.346 RESID 38 (A): N 123.583 123.583 120.310 3.273 RESID 38 (A): HA 3.998 3.998 4.478 -0.480 RESID 38 (A): CA 55.877 55.877 54.329 1.548 RESID 38 (A): CB 74.478 74.478 18.474 56.004 RESID 38 (A): H 8.263 8.263 7.640 0.623 RESID 39 (R): N 118.128 118.128 116.454 1.674 RESID 39 (R): HA 3.993 3.993 4.259 -0.266 RESID 39 (R): CA 58.852 58.852 57.931 0.921 RESID 39 (R): CB 58.363 58.363 30.395 27.968 RESID 39 (R): H 8.006 8.006 7.867 0.139 RESID 40 (E): N 117.131 117.131 118.465 -1.334 RESID 40 (E): HA 3.883 3.883 4.113 -0.230 RESID 40 (E): CA 57.989 57.989 58.806 -0.817 RESID 40 (E): CB 57.917 57.917 30.357 27.560 RESID 40 (E): H 7.773 7.773 7.857 -0.084 RESID 41 (F): N 122.915 122.915 117.058 5.857 RESID 41 (F): HA 4.847 4.847 4.707 0.140 RESID 41 (F): CA 56.120 56.120 56.421 -0.301 RESID 41 (F): CB 69.756 69.756 41.299 28.457 RESID 41 (F): H 8.086 8.086 8.110 -0.024 RESID 42 (N): N 118.354 118.354 118.681 -0.327 RESID 42 (N): HA 4.602 4.602 4.854 -0.252 RESID 42 (N): CA 54.314 54.314 52.764 1.550 RESID 42 (N): CB 64.807 64.807 38.790 26.017 RESID 42 (N): H 8.185 8.185 8.585 -0.400 RESID 43 (I): N 116.621 116.621 121.585 -4.964 RESID 43 (I): HA 4.547 4.547 4.430 0.117 RESID 43 (I): CA 57.400 57.400 57.621 -0.221 RESID 43 (I): CB 69.214 69.214 41.369 27.845 RESID 43 (I): H 6.172 6.172 7.883 -1.711 RESID 44 (P): HA 4.562 4.562 4.740 -0.178 RESID 44 (P): CA 61.300 61.300 61.660 -0.360 RESID 44 (P): CB 59.576 59.576 31.255 28.322 RESID 45 (P): HA 3.881 3.881 4.211 -0.330 RESID 45 (P): CA 66.607 66.607 64.795 1.812 RESID 45 (P): CB 60.209 60.209 31.842 28.367 RESID 46 (Y): N 121.669 121.669 111.646 10.023 RESID 46 (Y): HA 4.518 4.518 4.672 -0.154 RESID 46 (Y): CA 58.329 58.329 56.784 1.545 RESID 46 (Y): CB 64.336 64.336 37.430 26.906 RESID 46 (Y): H 7.150 7.150 7.501 -0.351 RESID 47 (L): N 119.536 119.536 117.984 1.552 RESID 47 (L): HA 4.477 4.477 4.454 0.023 RESID 47 (L): CA 53.606 53.606 53.944 -0.338 RESID 47 (L): CB 69.736 69.736 43.419 26.317 RESID 47 (L): H 7.476 7.476 7.109 0.367 RESID 48 (Q): N 116.917 116.917 118.972 -2.055 RESID 48 (Q): HA 3.927 3.927 4.582 -0.655 RESID 48 (Q): CA 56.199 56.199 54.789 1.410 RESID 48 (Q): CB 57.871 57.871 30.009 27.862 RESID 48 (Q): H 7.189 7.189 7.769 -0.580 RESID 49 (C): N 124.585 124.585 124.768 -0.183 RESID 49 (C): HA 4.655 4.655 4.688 -0.033 RESID 49 (C): CA 58.688 58.688 56.764 1.924 RESID 49 (C): CB 54.747 54.747 27.844 26.903 RESID 49 (C): H 8.148 8.148 8.456 -0.308 RESID 50 (I): N 119.534 119.534 129.433 -9.899 RESID 50 (I): HA 4.552 4.552 4.464 0.088 RESID 50 (I): CA 61.500 61.500 61.833 -0.333 RESID 50 (I): CB 67.671 67.671 38.968 28.703 RESID 50 (I): H 9.335 9.335 8.484 0.851 RESID 51 (R): N 125.219 125.219 121.680 3.539 RESID 51 (R): HA 5.577 5.577 5.107 0.470 RESID 51 (R): CA 54.366 54.366 54.917 -0.551 RESID 51 (R): CB 61.991 61.991 34.159 27.832 RESID 51 (R): H 9.063 9.063 8.312 0.751 RESID 52 (Y): N 118.759 118.759 119.744 -0.985 RESID 52 (Y): HA 5.254 5.254 4.982 0.272 RESID 52 (Y): CA 55.643 55.643 55.553 0.090 RESID 52 (Y): CB 70.577 70.577 41.398 29.179 RESID 52 (Y): H 9.272 9.272 8.182 1.090 RESID 53 (G): N 119.226 119.226 107.275 11.951 RESID 53 (G): CA 72.154 72.154 44.966 27.188 RESID 53 (G): H 8.597 8.597 8.754 -0.157 RESID 54 (F): N 116.392 116.392 121.024 -4.632 RESID 54 (F): HA 4.270 4.270 4.925 -0.655 RESID 54 (F): CA 56.337 56.337 53.814 2.523 RESID 54 (F): CB 70.011 70.011 39.453 30.558 RESID 54 (F): H 7.940 7.940 8.209 -0.269 RESID 55 (P): HA 3.885 3.885 4.331 -0.446 RESID 55 (P): CA 61.713 61.713 61.176 0.537 RESID 55 (P): CB 60.375 60.375 30.791 29.584 RESID 56 (P): HA 4.021 4.021 4.724 -0.703 RESID 56 (P): CA 63.430 63.430 62.810 0.620 RESID 56 (P): CB 60.184 60.184 32.488 27.696 RESID 57 (K): N 123.833 123.833 123.037 0.796 RESID 57 (K): HA 4.475 4.475 4.327 0.148 RESID 57 (K): CA 54.175 54.175 54.879 -0.704 RESID 57 (K): CB 63.499 63.499 33.710 29.789 RESID 57 (K): H 8.704 8.704 8.411 0.293 RESID 58 (E): N 121.370 121.370 121.463 -0.093 RESID 58 (E): HA 4.705 4.705 4.691 0.014 RESID 58 (E): CA 56.777 56.777 54.626 2.151 RESID 58 (E): CB 58.628 58.628 29.966 28.662 RESID 58 (E): H 8.518 8.518 8.635 -0.117 RESID 59 (L): N 117.064 117.064 125.570 -8.506 RESID 59 (L): HA 4.542 4.542 4.257 0.285 RESID 59 (L): CA 54.187 54.187 55.543 -1.356 RESID 59 (L): CB 69.879 69.879 41.414 28.465 RESID 59 (L): H 9.009 9.009 8.149 0.860 RESID 60 (M): N 126.192 126.192 123.405 2.787 RESID 60 (M): HA 4.710 4.710 4.434 0.276 RESID 60 (M): CA 52.662 52.662 53.557 -0.895 RESID 60 (M): CB 59.471 59.471 31.578 27.893 RESID 60 (M): H 8.198 8.198 7.789 0.409 RESID 61 (P): HA 2.698 2.698 3.639 -0.941 RESID 61 (P): CA 60.248 60.248 61.160 -0.912 RESID 61 (P): CB 58.362 58.362 30.739 27.623 RESID 62 (P): HA 4.212 4.212 4.440 -0.228 RESID 62 (P): CA 61.914 61.914 62.616 -0.702 RESID 62 (P): CB 60.190 60.190 32.756 27.434 RESID 63 (Q): N 120.199 120.199 116.200 3.999 RESID 63 (Q): HA 4.097 4.097 4.583 -0.486 RESID 63 (Q): CA 55.051 55.051 55.038 0.013 RESID 63 (Q): CB 57.870 57.870 31.400 26.470 RESID 63 (Q): H 8.311 8.311 8.335 -0.024 RESID 64 (A): N 123.595 123.595 123.122 0.473 RESID 64 (A): HA 4.207 4.207 4.516 -0.309 RESID 64 (A): CA 53.853 53.853 53.466 0.387 RESID 64 (A): CB 73.963 73.963 16.892 57.072 RESID 64 (A): H 8.334 8.334 8.508 -0.174 RESID 65 (G): N 125.164 125.164 111.388 13.776 RESID 65 (G): CA 73.464 73.464 45.244 28.220 RESID 65 (G): H 9.200 9.200 8.318 0.882 RESID 66 (M): N 119.677 119.677 119.634 0.043 RESID 66 (M): HA 4.886 4.886 4.647 0.239 RESID 66 (M): CA 54.500 54.500 56.496 -1.996 RESID 66 (M): CB 59.677 59.677 34.617 25.060 RESID 66 (M): H 8.309 8.309 8.073 0.236 RESID 67 (E): N 119.772 119.772 120.408 -0.636 RESID 67 (E): HA 3.866 3.866 4.232 -0.366 RESID 67 (E): CA 60.893 60.893 59.205 1.688 RESID 67 (E): CB 56.684 56.684 29.263 27.421 RESID 67 (E): H 9.510 9.510 8.286 1.224 RESID 68 (K): N 116.591 116.591 115.805 0.786 RESID 68 (K): HA 4.499 4.499 4.297 0.202 RESID 68 (K): CA 55.650 55.650 56.932 -1.282 RESID 68 (K): CB 59.515 59.515 32.363 27.152 RESID 68 (K): H 8.573 8.573 8.219 0.354 RESID 69 (E): N 122.472 122.472 121.686 0.786 RESID 69 (E): HA 4.373 4.373 4.617 -0.244 RESID 69 (E): CA 54.660 54.660 54.080 0.580 RESID 69 (E): CB 57.464 57.464 30.346 27.118 RESID 69 (E): H 7.549 7.549 7.799 -0.250 RESID 70 (P): HA 4.380 4.380 4.489 -0.109 RESID 70 (P): CA 62.147 62.147 62.635 -0.488 RESID 70 (P): CB 60.027 60.027 32.574 27.453 RESID 71 (V): N 118.625 118.625 115.291 3.334 RESID 71 (V): HA 4.493 4.493 4.291 0.202 RESID 71 (V): CA 59.000 59.000 60.369 -1.369 RESID 71 (V): CB 59.909 59.909 30.831 29.078 RESID 71 (V): H 8.673 8.673 8.568 0.105 RESID 72 (P): HA 4.634 4.634 4.366 0.268 RESID 72 (P): CA 63.337 63.337 63.820 -0.483 RESID 72 (P): CB 56.945 56.945 31.207 25.738 RESID 73 (L): N 119.683 119.683 118.227 1.456 RESID 73 (L): HA 4.481 4.481 4.670 -0.189 RESID 73 (L): CA 53.367 53.367 53.880 -0.513 RESID 73 (L): CB 72.501 72.501 43.254 29.247 RESID 73 (L): H 7.165 7.165 7.446 -0.281 RESID 74 (Q): N 121.748 121.748 117.281 4.467 RESID 74 (Q): HA 4.525 4.525 4.521 0.004 RESID 74 (Q): CA 53.399 53.399 54.184 -0.785 RESID 74 (Q): CB 59.539 59.539 32.564 26.975 RESID 74 (Q): H 9.337 9.337 8.550 0.787 RESID 75 (H): N 119.038 119.038 119.986 -0.948 RESID 75 (H): HA 4.157 4.157 4.373 -0.216 RESID 75 (H): CA 59.038 59.038 58.350 0.688 RESID 75 (H): CB 59.557 59.557 28.978 30.579 RESID 75 (H): H 8.830 8.830 8.520 0.310 RESID 76 (G): N 116.469 116.469 115.945 0.524 RESID 76 (G): CA 72.789 72.789 44.908 27.881 RESID 76 (G): H 8.767 8.767 9.269 -0.502 RESID 77 (D): N 121.741 121.741 120.894 0.847 RESID 77 (D): HA 4.647 4.647 4.967 -0.320 RESID 77 (D): CA 55.530 55.530 53.708 1.822 RESID 77 (D): CB 69.992 69.992 41.978 28.014 RESID 77 (D): H 8.130 8.130 8.082 0.048 RESID 78 (R): N 117.852 117.852 116.558 1.294 RESID 78 (R): HA 5.336 5.336 4.872 0.464 RESID 78 (R): CA 54.360 54.360 54.952 -0.592 RESID 78 (R): CB 60.210 60.210 33.242 26.968 RESID 78 (R): H 8.349 8.349 8.383 -0.034 RESID 79 (I): N 119.389 119.389 114.284 5.105 RESID 79 (I): HA 5.252 5.252 5.245 0.007 RESID 79 (I): CA 59.321 59.321 59.697 -0.376 RESID 79 (I): CB 68.710 68.710 42.000 26.710 RESID 79 (I): H 9.002 9.002 8.626 0.376 RESID 80 (T): N 116.678 116.678 117.954 -1.276 RESID 80 (T): HA 5.363 5.363 4.941 0.422 RESID 80 (T): CA 59.609 59.609 61.521 -1.912 RESID 80 (T): CB 71.177 71.177 71.056 0.120 RESID 80 (T): H 9.009 9.009 8.697 0.312 RESID 81 (I): N 122.867 122.867 125.503 -2.636 RESID 81 (I): HA 4.789 4.789 4.679 0.110 RESID 81 (I): CA 58.354 58.354 57.536 0.818 RESID 81 (I): CB 66.894 66.894 39.835 27.059 RESID 81 (I): H 8.828 8.828 9.091 -0.263 RESID 82 (E): N 117.213 117.213 122.928 -5.715 RESID 82 (E): HA 4.294 4.294 4.837 -0.543 RESID 82 (E): CA 54.121 54.121 54.325 -0.204 RESID 82 (E): CB 59.198 59.198 32.345 26.853 RESID 82 (E): H 9.050 9.050 8.194 0.856 RESID 83 (I): N 125.378 125.378 128.689 -3.311 RESID 83 (I): HA 4.178 4.178 4.218 -0.040 RESID 83 (I): CA 61.483 61.483 62.738 -1.255 RESID 83 (I): CB 65.926 65.926 37.067 28.859 RESID 83 (I): H 7.896 7.896 8.280 -0.384 RESID 84 (L): N 119.825 119.825 126.840 -7.015 RESID 84 (L): HA 4.234 4.234 4.327 -0.093 RESID 84 (L): CA 54.850 54.850 54.176 0.674 RESID 84 (L): CB 70.354 70.354 42.630 27.724 RESID 84 (L): H 9.019 9.019 8.244 0.775 RESID 85 (K): N 119.072 119.072 121.671 -2.599 RESID 85 (K): HA 4.230 4.230 4.368 -0.138 RESID 85 (K): CA 56.306 56.306 55.837 0.469 RESID 85 (K): CB 61.105 61.105 32.010 29.096 RESID 85 (K): H 8.176 8.176 8.256 -0.080 N HA C CA CB H RESID 8 (K): -0.885 0.397 ----- 0.121 28.710 -0.230 RESID 9 (K): 3.330 0.004 ----- 0.843 27.510 3.817 RESID 10 (I): 0.367 -0.019 ----- -1.022 25.968 0.486 RESID 11 (R): 3.965 0.075 ----- 0.637 27.444 0.314 RESID 12 (I): 0.019 0.063 ----- -0.012 25.553 -0.209 RESID 13 (T): -1.361 0.130 ----- -0.826 0.440 -0.080 RESID 14 (T): 6.334 0.276 ----- 0.224 -0.095 -0.556 RESID 15 (N): -7.311 0.369 ----- -1.562 27.718 -0.465 RESID 16 (D): -3.614 0.211 ----- -2.123 27.074 0.160 RESID 17 (G): 11.409 ----- ----- 29.072 ----- -0.613 RESID 18 (R): 1.718 -0.203 ----- 1.617 28.340 -0.721 RESID 19 (Q): -2.322 0.212 ----- -0.118 28.673 -0.013 RESID 20 (S): 1.942 -0.141 ----- -0.404 1.571 0.112 RESID 21 (M): 1.790 -0.200 ----- 0.207 25.483 0.193 RESID 22 (V): 11.728 -0.448 ----- 0.841 28.119 0.602 RESID 23 (T): 4.228 0.154 ----- 1.925 0.408 0.109 RESID 24 (L): -7.849 0.701 ----- -2.769 29.442 1.253 RESID 25 (K): -5.740 0.444 ----- -0.573 28.699 0.588 RESID 26 (S): ----- -0.259 ----- 0.477 -0.618 ----- RESID 27 (S): ----- -0.260 ----- 0.296 1.099 ----- RESID 28 (T): -0.518 -0.276 ----- 3.174 0.475 -0.150 RESID 29 (T): -1.706 0.158 ----- -0.998 1.942 0.294 RESID 30 (F): -0.289 -0.413 ----- 0.932 28.530 0.395 RESID 31 (F): 0.672 0.330 ----- -1.694 28.409 0.423 RESID 32 (E): 0.507 -0.011 ----- -0.510 28.900 -0.661 RESID 33 (L): 2.337 -0.228 ----- 0.827 27.259 0.263 RESID 34 (Q): -0.369 0.549 ----- 0.863 29.630 -0.096 RESID 35 (E): 2.921 -0.165 ----- 1.121 27.910 0.270 RESID 36 (S): 2.473 -0.116 ----- 1.012 -0.784 0.581 RESID 37 (I): 1.297 -0.396 ----- 0.100 28.527 0.346 RESID 38 (A): 3.273 -0.480 ----- 1.548 56.004 0.623 RESID 39 (R): 1.674 -0.266 ----- 0.921 27.968 0.139 RESID 40 (E): -1.334 -0.230 ----- -0.817 27.560 -0.084 RESID 41 (F): 5.857 0.140 ----- -0.301 28.457 -0.024 RESID 42 (N): -0.327 -0.252 ----- 1.550 26.017 -0.400 RESID 43 (I): -4.964 0.117 ----- -0.221 27.845 -1.711 RESID 44 (P): ----- -0.178 ----- -0.360 28.322 ----- RESID 45 (P): ----- -0.330 ----- 1.812 28.367 ----- RESID 46 (Y): 10.023 -0.154 ----- 1.545 26.906 -0.351 RESID 47 (L): 1.552 0.023 ----- -0.338 26.317 0.367 RESID 48 (Q): -2.055 -0.655 ----- 1.410 27.862 -0.580 RESID 49 (C): -0.183 -0.033 ----- 1.924 26.903 -0.308 RESID 50 (I): -9.899 0.088 ----- -0.333 28.703 0.851 RESID 51 (R): 3.539 0.470 ----- -0.551 27.832 0.751 RESID 52 (Y): -0.985 0.272 ----- 0.090 29.179 1.090 RESID 53 (G): 11.951 ----- ----- 27.188 ----- -0.157 RESID 54 (F): -4.632 -0.655 ----- 2.523 30.558 -0.269 RESID 55 (P): ----- -0.446 ----- 0.537 29.584 ----- RESID 56 (P): ----- -0.703 ----- 0.620 27.696 ----- RESID 57 (K): 0.796 0.148 ----- -0.704 29.789 0.293 RESID 58 (E): -0.093 0.014 ----- 2.151 28.662 -0.117 RESID 59 (L): -8.506 0.285 ----- -1.356 28.465 0.860 RESID 60 (M): 2.787 0.276 ----- -0.895 27.893 0.409 RESID 61 (P): ----- -0.941 ----- -0.912 27.623 ----- RESID 62 (P): ----- -0.228 ----- -0.702 27.434 ----- RESID 63 (Q): 3.999 -0.486 ----- 0.013 26.470 -0.024 RESID 64 (A): 0.473 -0.309 ----- 0.387 57.072 -0.174 RESID 65 (G): 13.776 ----- ----- 28.220 ----- 0.882 RESID 66 (M): 0.043 0.239 ----- -1.996 25.060 0.236 RESID 67 (E): -0.636 -0.366 ----- 1.688 27.421 1.224 RESID 68 (K): 0.786 0.202 ----- -1.282 27.152 0.354 RESID 69 (E): 0.786 -0.244 ----- 0.580 27.118 -0.250 RESID 70 (P): ----- -0.109 ----- -0.488 27.453 ----- RESID 71 (V): 3.334 0.202 ----- -1.369 29.078 0.105 RESID 72 (P): ----- 0.268 ----- -0.483 25.738 ----- RESID 73 (L): 1.456 -0.189 ----- -0.513 29.247 -0.281 RESID 74 (Q): 4.467 0.004 ----- -0.785 26.975 0.787 RESID 75 (H): -0.948 -0.216 ----- 0.688 30.579 0.310 RESID 76 (G): 0.524 ----- ----- 27.881 ----- -0.502 RESID 77 (D): 0.847 -0.320 ----- 1.822 28.014 0.048 RESID 78 (R): 1.294 0.464 ----- -0.592 26.968 -0.034 RESID 79 (I): 5.105 0.007 ----- -0.376 26.710 0.376 RESID 80 (T): -1.276 0.422 ----- -1.912 0.120 0.312 RESID 81 (I): -2.636 0.110 ----- 0.818 27.059 -0.263 RESID 82 (E): -5.715 -0.543 ----- -0.204 26.853 0.856 RESID 83 (I): -3.311 -0.040 ----- -1.255 28.859 -0.384 RESID 84 (L): -7.015 -0.093 ----- 0.674 27.724 0.775 RESID 85 (K): -2.599 -0.138 ----- 0.469 29.096 -0.080 DATA CS_STAT_INFO N RMS: 4.635 ppm Count: 69 Average Difference: -0.629 +/- 4.626 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 83 Average Difference: 0.025 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.424 ppm Count: 79 Average Difference: -1.523 +/- 6.281 ppm DATA CS_STAT_INFO CB RMS: 27.167 ppm Count: 75 Average Difference: -24.962 +/- 10.792 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 69 Average Difference: -0.167 +/- 0.684 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 118.902 1.336 RESID 7 (E): HA 4.578 4.578 4.815 -0.237 RESID 7 (E): CA 55.704 55.704 55.575 0.128 RESID 7 (E): CB 59.736 59.736 31.755 27.981 RESID 7 (E): H 7.976 7.976 8.099 -0.123 RESID 8 (K): N 120.431 120.431 118.725 1.706 RESID 8 (K): HA 4.830 4.830 4.180 0.650 RESID 8 (K): CA 54.660 54.660 54.753 -0.093 RESID 8 (K): CB 63.562 63.562 34.930 28.632 RESID 8 (K): H 8.707 8.707 8.284 0.423 RESID 9 (K): N 126.665 126.665 122.400 4.265 RESID 9 (K): HA 5.170 5.170 4.989 0.181 RESID 9 (K): CA 55.514 55.514 54.741 0.773 RESID 9 (K): CB 61.898 61.898 34.624 27.274 RESID 9 (K): H 10.629 10.629 6.814 3.815 RESID 10 (I): N 123.016 123.016 122.655 0.361 RESID 10 (I): HA 4.723 4.723 4.810 -0.087 RESID 10 (I): CA 58.140 58.140 59.296 -1.156 RESID 10 (I): CB 68.558 68.558 42.685 25.873 RESID 10 (I): H 8.828 8.828 8.833 -0.005 RESID 11 (R): N 125.651 125.651 120.734 4.917 RESID 11 (R): HA 4.861 4.861 4.697 0.164 RESID 11 (R): CA 55.788 55.788 54.951 0.837 RESID 11 (R): CB 60.330 60.330 33.081 27.249 RESID 11 (R): H 8.446 8.446 8.156 0.290 RESID 12 (I): N 123.974 123.974 121.217 2.757 RESID 12 (I): HA 4.866 4.866 4.781 0.085 RESID 12 (I): CA 60.430 60.430 60.685 -0.255 RESID 12 (I): CB 68.105 68.105 42.928 25.177 RESID 12 (I): H 8.890 8.890 8.513 0.377 RESID 13 (T): N 119.889 119.889 120.482 -0.593 RESID 13 (T): HA 5.386 5.386 5.240 0.146 RESID 13 (T): CA 60.384 60.384 61.429 -1.045 RESID 13 (T): CB 71.410 71.410 71.354 0.056 RESID 13 (T): H 8.214 8.214 8.250 -0.036 RESID 14 (T): N 125.798 125.798 119.033 6.765 RESID 14 (T): HA 5.287 5.287 5.000 0.287 RESID 14 (T): CA 59.790 59.790 58.718 1.072 RESID 14 (T): CB 70.925 70.925 70.776 0.149 RESID 14 (T): H 8.734 8.734 9.098 -0.364 RESID 15 (N): N 117.883 117.883 124.497 -6.614 RESID 15 (N): HA 4.708 4.708 4.317 0.391 RESID 15 (N): CA 54.199 54.199 55.559 -1.360 RESID 15 (N): CB 65.393 65.393 37.771 27.622 RESID 15 (N): H 8.566 8.566 8.886 -0.320 RESID 16 (D): N 116.156 116.156 119.856 -3.700 RESID 16 (D): HA 4.724 4.724 4.499 0.225 RESID 16 (D): CA 52.653 52.653 54.901 -2.248 RESID 16 (D): CB 68.439 68.439 41.499 26.940 RESID 16 (D): H 7.857 7.857 7.659 0.198 RESID 17 (G): N 118.313 118.313 107.504 10.809 RESID 17 (G): CA 73.920 73.920 44.855 29.065 RESID 17 (G): H 7.651 7.651 8.401 -0.750 RESID 18 (R): N 119.707 119.707 118.423 1.284 RESID 18 (R): HA 4.627 4.627 4.846 -0.219 RESID 18 (R): CA 55.843 55.843 54.493 1.350 RESID 18 (R): CB 61.281 61.281 32.736 28.545 RESID 18 (R): H 7.383 7.383 7.874 -0.491 RESID 19 (Q): N 117.857 117.857 119.797 -1.940 RESID 19 (Q): HA 5.714 5.714 5.412 0.302 RESID 19 (Q): CA 54.693 54.693 55.149 -0.456 RESID 19 (Q): CB 60.945 60.945 32.503 28.442 RESID 19 (Q): H 8.571 8.571 8.491 0.080 RESID 20 (S): N 116.086 116.086 116.362 -0.276 RESID 20 (S): HA 4.600 4.600 4.619 -0.019 RESID 20 (S): CA 57.217 57.217 57.993 -0.776 RESID 20 (S): CB 65.892 65.892 65.514 0.378 RESID 20 (S): H 9.086 9.086 9.317 -0.231 RESID 21 (M): N 122.645 122.645 120.123 2.522 RESID 21 (M): HA 5.366 5.366 5.377 -0.011 RESID 21 (M): CA 54.020 54.020 53.783 0.237 RESID 21 (M): CB 61.689 61.689 35.302 26.387 RESID 21 (M): H 8.476 8.476 8.245 0.231 RESID 22 (V): N 121.894 121.894 111.089 10.805 RESID 22 (V): HA 4.452 4.452 4.558 -0.106 RESID 22 (V): CA 60.203 60.203 60.476 -0.273 RESID 22 (V): CB 63.106 63.106 34.899 28.207 RESID 22 (V): H 8.910 8.910 8.864 0.046 RESID 23 (T): N 120.969 120.969 117.281 3.688 RESID 23 (T): HA 4.716 4.716 4.432 0.284 RESID 23 (T): CA 62.179 62.179 60.355 1.825 RESID 23 (T): CB 69.100 69.100 68.170 0.930 RESID 23 (T): H 8.595 8.595 8.560 0.035 RESID 24 (L): N 116.072 116.072 124.554 -8.482 RESID 24 (L): HA 4.657 4.657 3.937 0.720 RESID 24 (L): CA 52.819 52.819 56.469 -3.650 RESID 24 (L): CB 71.796 71.796 42.319 29.477 RESID 24 (L): H 9.293 9.293 7.894 1.399 RESID 25 (K): N 119.011 119.011 123.729 -4.718 RESID 25 (K): HA 4.684 4.684 4.197 0.487 RESID 25 (K): CA 55.578 55.578 57.367 -1.789 RESID 25 (K): CB 61.903 61.903 33.448 28.455 RESID 25 (K): H 8.465 8.465 7.941 0.524 RESID 26 (S): HA 3.938 3.938 4.196 -0.258 RESID 26 (S): CA 62.044 62.044 61.708 0.336 RESID 26 (S): CB 62.438 62.438 63.317 -0.879 RESID 27 (S): HA 4.361 4.361 4.515 -0.154 RESID 27 (S): CA 57.663 57.663 57.838 -0.175 RESID 27 (S): CB 63.870 63.870 62.927 0.943 RESID 28 (T): N 119.981 119.981 120.429 -0.448 RESID 28 (T): HA 4.322 4.322 4.395 -0.073 RESID 28 (T): CA 65.387 65.387 63.420 1.967 RESID 28 (T): CB 70.104 70.104 69.452 0.652 RESID 28 (T): H 7.452 7.452 7.530 -0.078 RESID 29 (T): N 120.236 120.236 122.463 -2.227 RESID 29 (T): HA 4.691 4.691 4.665 0.026 RESID 29 (T): CA 60.453 60.453 60.602 -0.149 RESID 29 (T): CB 72.361 72.361 70.308 2.053 RESID 29 (T): H 8.663 8.663 8.245 0.418 RESID 30 (F): N 122.822 122.822 124.028 -1.206 RESID 30 (F): HA 3.714 3.714 4.064 -0.350 RESID 30 (F): CA 63.065 63.065 61.982 1.083 RESID 30 (F): CB 67.562 67.562 38.921 28.641 RESID 30 (F): H 9.725 9.725 9.136 0.589 RESID 31 (F): N 117.555 117.555 117.168 0.387 RESID 31 (F): HA 4.360 4.360 4.098 0.262 RESID 31 (F): CA 60.479 60.479 61.986 -1.507 RESID 31 (F): CB 66.849 66.849 38.401 28.448 RESID 31 (F): H 8.315 8.315 7.443 0.872 RESID 32 (E): N 119.405 119.405 119.002 0.403 RESID 32 (E): HA 3.960 3.960 3.984 -0.024 RESID 32 (E): CA 58.855 58.855 59.627 -0.772 RESID 32 (E): CB 58.480 58.480 29.557 28.923 RESID 32 (E): H 7.649 7.649 8.400 -0.751 RESID 33 (L): N 123.618 123.618 121.047 2.571 RESID 33 (L): HA 3.896 3.896 4.099 -0.203 RESID 33 (L): CA 58.128 58.128 57.609 0.519 RESID 33 (L): CB 69.053 69.053 41.657 27.395 RESID 33 (L): H 8.554 8.554 8.114 0.440 RESID 34 (Q): N 116.546 116.546 117.101 -0.555 RESID 34 (Q): HA 4.260 4.260 3.746 0.514 RESID 34 (Q): CA 59.962 59.962 59.093 0.869 RESID 34 (Q): CB 57.616 57.616 28.084 29.532 RESID 34 (Q): H 8.039 8.039 8.125 -0.086 RESID 35 (E): N 120.490 120.490 118.063 2.427 RESID 35 (E): HA 3.933 3.933 4.143 -0.210 RESID 35 (E): CA 59.440 59.440 58.289 1.151 RESID 35 (E): CB 57.435 57.435 29.335 28.100 RESID 35 (E): H 7.987 7.987 8.053 -0.066 RESID 36 (S): N 117.702 117.702 117.078 0.624 RESID 36 (S): HA 4.143 4.143 4.229 -0.086 RESID 36 (S): CA 62.557 62.557 61.993 0.564 RESID 36 (S): CB 62.630 62.630 63.215 -0.585 RESID 36 (S): H 8.095 8.095 7.643 0.452 RESID 37 (I): N 122.697 122.697 121.101 1.596 RESID 37 (I): HA 3.432 3.432 3.882 -0.450 RESID 37 (I): CA 65.580 65.580 65.493 0.087 RESID 37 (I): CB 65.935 65.935 37.744 28.191 RESID 37 (I): H 8.164 8.164 7.916 0.248 RESID 38 (A): N 123.583 123.583 120.442 3.141 RESID 38 (A): HA 3.998 3.998 4.521 -0.523 RESID 38 (A): CA 55.877 55.877 54.342 1.535 RESID 38 (A): CB 74.478 74.478 18.499 55.979 RESID 38 (A): H 8.263 8.263 7.710 0.553 RESID 39 (R): N 118.128 118.128 116.549 1.579 RESID 39 (R): HA 3.993 3.993 4.242 -0.249 RESID 39 (R): CA 58.852 58.852 57.916 0.936 RESID 39 (R): CB 58.363 58.363 30.334 28.029 RESID 39 (R): H 8.006 8.006 7.740 0.266 RESID 40 (E): N 117.131 117.131 118.362 -1.231 RESID 40 (E): HA 3.883 3.883 4.048 -0.165 RESID 40 (E): CA 57.989 57.989 58.725 -0.736 RESID 40 (E): CB 57.917 57.917 30.062 27.855 RESID 40 (E): H 7.773 7.773 7.749 0.024 RESID 41 (F): N 122.915 122.915 115.575 7.340 RESID 41 (F): HA 4.847 4.847 4.624 0.223 RESID 41 (F): CA 56.120 56.120 56.921 -0.801 RESID 41 (F): CB 69.756 69.756 41.652 28.104 RESID 41 (F): H 8.086 8.086 8.031 0.055 RESID 42 (N): N 118.354 118.354 118.538 -0.184 RESID 42 (N): HA 4.602 4.602 4.864 -0.262 RESID 42 (N): CA 54.314 54.314 52.762 1.552 RESID 42 (N): CB 64.807 64.807 38.882 25.925 RESID 42 (N): H 8.185 8.185 8.606 -0.421 RESID 43 (I): N 116.621 116.621 121.754 -5.133 RESID 43 (I): HA 4.547 4.547 4.481 0.066 RESID 43 (I): CA 57.400 57.400 57.585 -0.185 RESID 43 (I): CB 69.214 69.214 40.853 28.361 RESID 43 (I): H 6.172 6.172 7.836 -1.664 RESID 44 (P): HA 4.562 4.562 4.758 -0.196 RESID 44 (P): CA 61.300 61.300 61.647 -0.347 RESID 44 (P): CB 59.576 59.576 31.288 28.288 RESID 45 (P): HA 3.881 3.881 4.308 -0.427 RESID 45 (P): CA 66.607 66.607 65.066 1.541 RESID 45 (P): CB 60.209 60.209 31.865 28.344 RESID 46 (Y): N 121.669 121.669 113.663 8.006 RESID 46 (Y): HA 4.518 4.518 4.797 -0.279 RESID 46 (Y): CA 58.329 58.329 56.965 1.364 RESID 46 (Y): CB 64.336 64.336 37.106 27.230 RESID 46 (Y): H 7.150 7.150 7.783 -0.633 RESID 47 (L): N 119.536 119.536 117.734 1.802 RESID 47 (L): HA 4.477 4.477 4.447 0.030 RESID 47 (L): CA 53.606 53.606 54.128 -0.522 RESID 47 (L): CB 69.736 69.736 43.336 26.401 RESID 47 (L): H 7.476 7.476 7.067 0.409 RESID 48 (Q): N 116.917 116.917 119.430 -2.513 RESID 48 (Q): HA 3.927 3.927 4.461 -0.534 RESID 48 (Q): CA 56.199 56.199 54.526 1.673 RESID 48 (Q): CB 57.871 57.871 29.703 28.168 RESID 48 (Q): H 7.189 7.189 7.876 -0.687 RESID 49 (C): N 124.585 124.585 125.190 -0.605 RESID 49 (C): HA 4.655 4.655 4.700 -0.045 RESID 49 (C): CA 58.688 58.688 57.282 1.406 RESID 49 (C): CB 54.747 54.747 28.185 26.562 RESID 49 (C): H 8.148 8.148 8.355 -0.207 RESID 50 (I): N 119.534 119.534 129.407 -9.873 RESID 50 (I): HA 4.552 4.552 4.345 0.207 RESID 50 (I): CA 61.500 61.500 62.267 -0.766 RESID 50 (I): CB 67.671 67.671 39.011 28.660 RESID 50 (I): H 9.335 9.335 8.563 0.772 RESID 51 (R): N 125.219 125.219 121.591 3.628 RESID 51 (R): HA 5.577 5.577 4.977 0.600 RESID 51 (R): CA 54.366 54.366 54.776 -0.410 RESID 51 (R): CB 61.991 61.991 34.019 27.972 RESID 51 (R): H 9.063 9.063 8.218 0.845 RESID 52 (Y): N 118.759 118.759 119.275 -0.516 RESID 52 (Y): HA 5.254 5.254 5.089 0.165 RESID 52 (Y): CA 55.643 55.643 55.609 0.034 RESID 52 (Y): CB 70.577 70.577 41.638 28.939 RESID 52 (Y): H 9.272 9.272 8.001 1.271 RESID 53 (G): N 119.226 119.226 107.362 11.864 RESID 53 (G): CA 72.154 72.154 44.899 27.255 RESID 53 (G): H 8.597 8.597 8.684 -0.087 RESID 54 (F): N 116.392 116.392 120.488 -4.096 RESID 54 (F): HA 4.270 4.270 4.858 -0.588 RESID 54 (F): CA 56.337 56.337 54.720 1.617 RESID 54 (F): CB 70.011 70.011 39.747 30.264 RESID 54 (F): H 7.940 7.940 8.211 -0.271 RESID 55 (P): HA 3.885 3.885 4.796 -0.911 RESID 55 (P): CA 61.713 61.713 61.438 0.275 RESID 55 (P): CB 60.375 60.375 31.116 29.259 RESID 56 (P): HA 4.021 4.021 4.549 -0.528 RESID 56 (P): CA 63.430 63.430 62.468 0.962 RESID 56 (P): CB 60.184 60.184 32.319 27.865 RESID 57 (K): N 123.833 123.833 123.262 0.571 RESID 57 (K): HA 4.475 4.475 4.305 0.170 RESID 57 (K): CA 54.175 54.175 54.851 -0.676 RESID 57 (K): CB 63.499 63.499 33.614 29.885 RESID 57 (K): H 8.704 8.704 8.180 0.524 RESID 58 (E): N 121.370 121.370 121.239 0.131 RESID 58 (E): HA 4.705 4.705 4.632 0.073 RESID 58 (E): CA 56.777 56.777 54.603 2.174 RESID 58 (E): CB 58.628 58.628 30.015 28.613 RESID 58 (E): H 8.518 8.518 8.567 -0.049 RESID 59 (L): N 117.064 117.064 125.219 -8.155 RESID 59 (L): HA 4.542 4.542 4.229 0.313 RESID 59 (L): CA 54.187 54.187 55.462 -1.275 RESID 59 (L): CB 69.879 69.879 41.431 28.448 RESID 59 (L): H 9.009 9.009 8.094 0.915 RESID 60 (M): N 126.192 126.192 123.211 2.981 RESID 60 (M): HA 4.710 4.710 4.344 0.366 RESID 60 (M): CA 52.662 52.662 54.166 -1.504 RESID 60 (M): CB 59.471 59.471 31.341 28.130 RESID 60 (M): H 8.198 8.198 7.893 0.305 RESID 61 (P): HA 2.698 2.698 3.547 -0.849 RESID 61 (P): CA 60.248 60.248 60.990 -0.742 RESID 61 (P): CB 58.362 58.362 30.772 27.590 RESID 62 (P): HA 4.212 4.212 4.373 -0.161 RESID 62 (P): CA 61.914 61.914 62.677 -0.763 RESID 62 (P): CB 60.190 60.190 32.721 27.469 RESID 63 (Q): N 120.199 120.199 115.019 5.180 RESID 63 (Q): HA 4.097 4.097 4.594 -0.497 RESID 63 (Q): CA 55.051 55.051 54.424 0.627 RESID 63 (Q): CB 57.870 57.870 30.070 27.800 RESID 63 (Q): H 8.311 8.311 8.056 0.255 RESID 64 (A): N 123.595 123.595 122.173 1.422 RESID 64 (A): HA 4.207 4.207 4.151 0.056 RESID 64 (A): CA 53.853 53.853 53.648 0.205 RESID 64 (A): CB 73.963 73.963 16.640 57.323 RESID 64 (A): H 8.334 8.334 8.564 -0.230 RESID 65 (G): N 125.164 125.164 111.128 14.036 RESID 65 (G): CA 73.464 73.464 45.339 28.125 RESID 65 (G): H 9.200 9.200 8.328 0.872 RESID 66 (M): N 119.677 119.677 120.443 -0.766 RESID 66 (M): HA 4.886 4.886 4.493 0.393 RESID 66 (M): CA 54.500 54.500 56.742 -2.242 RESID 66 (M): CB 59.677 59.677 33.847 25.830 RESID 66 (M): H 8.309 8.309 8.163 0.146 RESID 67 (E): N 119.772 119.772 120.942 -1.170 RESID 67 (E): HA 3.866 3.866 4.202 -0.336 RESID 67 (E): CA 60.893 60.893 59.303 1.590 RESID 67 (E): CB 56.684 56.684 29.390 27.294 RESID 67 (E): H 9.510 9.510 8.272 1.238 RESID 68 (K): N 116.591 116.591 117.203 -0.612 RESID 68 (K): HA 4.499 4.499 4.322 0.177 RESID 68 (K): CA 55.650 55.650 57.312 -1.661 RESID 68 (K): CB 59.515 59.515 32.402 27.113 RESID 68 (K): H 8.573 8.573 8.248 0.325 RESID 69 (E): N 122.472 122.472 120.762 1.710 RESID 69 (E): HA 4.373 4.373 4.497 -0.124 RESID 69 (E): CA 54.660 54.660 54.891 -0.231 RESID 69 (E): CB 57.464 57.464 29.922 27.542 RESID 69 (E): H 7.549 7.549 7.831 -0.282 RESID 70 (P): HA 4.380 4.380 4.504 -0.124 RESID 70 (P): CA 62.147 62.147 62.379 -0.232 RESID 70 (P): CB 60.027 60.027 32.512 27.515 RESID 71 (V): N 118.625 118.625 116.332 2.293 RESID 71 (V): HA 4.493 4.493 4.196 0.297 RESID 71 (V): CA 59.000 59.000 59.887 -0.887 RESID 71 (V): CB 59.909 59.909 30.226 29.683 RESID 71 (V): H 8.673 8.673 8.755 -0.082 RESID 72 (P): HA 4.634 4.634 4.337 0.297 RESID 72 (P): CA 63.337 63.337 63.448 -0.111 RESID 72 (P): CB 56.945 56.945 31.146 25.799 RESID 73 (L): N 119.683 119.683 118.602 1.081 RESID 73 (L): HA 4.481 4.481 4.646 -0.166 RESID 73 (L): CA 53.367 53.367 53.697 -0.330 RESID 73 (L): CB 72.501 72.501 43.409 29.092 RESID 73 (L): H 7.165 7.165 7.413 -0.248 RESID 74 (Q): N 121.748 121.748 117.016 4.732 RESID 74 (Q): HA 4.525 4.525 4.532 -0.007 RESID 74 (Q): CA 53.399 53.399 53.769 -0.370 RESID 74 (Q): CB 59.539 59.539 32.704 26.835 RESID 74 (Q): H 9.337 9.337 8.324 1.013 RESID 75 (H): N 119.038 119.038 120.596 -1.558 RESID 75 (H): HA 4.157 4.157 4.386 -0.229 RESID 75 (H): CA 59.038 59.038 58.409 0.629 RESID 75 (H): CB 59.557 59.557 28.467 31.090 RESID 75 (H): H 8.830 8.830 8.538 0.292 RESID 76 (G): N 116.469 116.469 116.066 0.403 RESID 76 (G): CA 72.789 72.789 44.940 27.849 RESID 76 (G): H 8.767 8.767 9.393 -0.626 RESID 77 (D): N 121.741 121.741 120.967 0.774 RESID 77 (D): HA 4.647 4.647 5.014 -0.367 RESID 77 (D): CA 55.530 55.530 53.607 1.923 RESID 77 (D): CB 69.992 69.992 42.019 27.974 RESID 77 (D): H 8.130 8.130 8.227 -0.097 RESID 78 (R): N 117.852 117.852 116.911 0.941 RESID 78 (R): HA 5.336 5.336 4.820 0.516 RESID 78 (R): CA 54.360 54.360 54.804 -0.444 RESID 78 (R): CB 60.210 60.210 33.033 27.177 RESID 78 (R): H 8.349 8.349 8.378 -0.029 RESID 79 (I): N 119.389 119.389 115.230 4.159 RESID 79 (I): HA 5.252 5.252 5.261 -0.009 RESID 79 (I): CA 59.321 59.321 59.368 -0.047 RESID 79 (I): CB 68.710 68.710 41.851 26.859 RESID 79 (I): H 9.002 9.002 8.259 0.743 RESID 80 (T): N 116.678 116.678 117.539 -0.861 RESID 80 (T): HA 5.363 5.363 4.998 0.365 RESID 80 (T): CA 59.609 59.609 61.076 -1.467 RESID 80 (T): CB 71.177 71.177 70.730 0.447 RESID 80 (T): H 9.009 9.009 8.706 0.303 RESID 81 (I): N 122.867 122.867 125.577 -2.710 RESID 81 (I): HA 4.789 4.789 4.705 0.084 RESID 81 (I): CA 58.354 58.354 57.748 0.606 RESID 81 (I): CB 66.894 66.894 40.102 26.793 RESID 81 (I): H 8.828 8.828 9.108 -0.280 RESID 82 (E): N 117.213 117.213 123.460 -6.247 RESID 82 (E): HA 4.294 4.294 4.904 -0.610 RESID 82 (E): CA 54.121 54.121 54.178 -0.057 RESID 82 (E): CB 59.198 59.198 32.333 26.865 RESID 82 (E): H 9.050 9.050 8.249 0.801 RESID 83 (I): N 125.378 125.378 128.583 -3.205 RESID 83 (I): HA 4.178 4.178 4.223 -0.045 RESID 83 (I): CA 61.483 61.483 62.668 -1.185 RESID 83 (I): CB 65.926 65.926 37.311 28.615 RESID 83 (I): H 7.896 7.896 8.602 -0.706 RESID 84 (L): N 119.825 119.825 127.517 -7.692 RESID 84 (L): HA 4.234 4.234 4.395 -0.161 RESID 84 (L): CA 54.850 54.850 54.326 0.524 RESID 84 (L): CB 70.354 70.354 42.546 27.808 RESID 84 (L): H 9.019 9.019 8.170 0.849 RESID 85 (K): N 119.072 119.072 121.532 -2.460 RESID 85 (K): HA 4.230 4.230 4.372 -0.141 RESID 85 (K): CA 56.306 56.306 55.987 0.319 RESID 85 (K): CB 61.105 61.105 32.077 29.028 RESID 85 (K): H 8.176 8.176 8.295 -0.119 N HA C CA CB H RESID 8 (K): 1.706 0.650 ----- -0.093 28.632 0.423 RESID 9 (K): 4.265 0.181 ----- 0.773 27.274 3.815 RESID 10 (I): 0.361 -0.087 ----- -1.156 25.873 -0.005 RESID 11 (R): 4.917 0.164 ----- 0.837 27.249 0.290 RESID 12 (I): 2.757 0.085 ----- -0.255 25.177 0.377 RESID 13 (T): -0.593 0.146 ----- -1.045 0.056 -0.036 RESID 14 (T): 6.765 0.287 ----- 1.072 0.149 -0.364 RESID 15 (N): -6.614 0.391 ----- -1.360 27.622 -0.320 RESID 16 (D): -3.700 0.225 ----- -2.248 26.940 0.198 RESID 17 (G): 10.809 ----- ----- 29.065 ----- -0.750 RESID 18 (R): 1.284 -0.219 ----- 1.350 28.545 -0.491 RESID 19 (Q): -1.940 0.302 ----- -0.456 28.442 0.080 RESID 20 (S): -0.276 -0.019 ----- -0.776 0.378 -0.231 RESID 21 (M): 2.522 -0.011 ----- 0.237 26.387 0.231 RESID 22 (V): 10.805 -0.106 ----- -0.273 28.207 0.046 RESID 23 (T): 3.688 0.284 ----- 1.825 0.930 0.035 RESID 24 (L): -8.482 0.720 ----- -3.650 29.477 1.399 RESID 25 (K): -4.718 0.487 ----- -1.789 28.455 0.524 RESID 26 (S): ----- -0.258 ----- 0.336 -0.879 ----- RESID 27 (S): ----- -0.154 ----- -0.175 0.943 ----- RESID 28 (T): -0.448 -0.073 ----- 1.967 0.652 -0.078 RESID 29 (T): -2.227 0.026 ----- -0.149 2.053 0.418 RESID 30 (F): -1.206 -0.350 ----- 1.083 28.641 0.589 RESID 31 (F): 0.387 0.262 ----- -1.507 28.448 0.872 RESID 32 (E): 0.403 -0.024 ----- -0.772 28.923 -0.751 RESID 33 (L): 2.571 -0.203 ----- 0.519 27.395 0.440 RESID 34 (Q): -0.555 0.514 ----- 0.869 29.532 -0.086 RESID 35 (E): 2.427 -0.210 ----- 1.151 28.100 -0.066 RESID 36 (S): 0.624 -0.086 ----- 0.564 -0.585 0.452 RESID 37 (I): 1.596 -0.450 ----- 0.087 28.191 0.248 RESID 38 (A): 3.141 -0.523 ----- 1.535 55.979 0.553 RESID 39 (R): 1.579 -0.249 ----- 0.936 28.029 0.266 RESID 40 (E): -1.231 -0.165 ----- -0.736 27.855 0.024 RESID 41 (F): 7.340 0.223 ----- -0.801 28.104 0.055 RESID 42 (N): -0.184 -0.262 ----- 1.552 25.925 -0.421 RESID 43 (I): -5.133 0.066 ----- -0.185 28.361 -1.664 RESID 44 (P): ----- -0.196 ----- -0.347 28.288 ----- RESID 45 (P): ----- -0.427 ----- 1.541 28.344 ----- RESID 46 (Y): 8.006 -0.279 ----- 1.364 27.230 -0.633 RESID 47 (L): 1.802 0.030 ----- -0.522 26.401 0.409 RESID 48 (Q): -2.513 -0.534 ----- 1.673 28.168 -0.687 RESID 49 (C): -0.605 -0.045 ----- 1.406 26.562 -0.207 RESID 50 (I): -9.873 0.207 ----- -0.766 28.660 0.772 RESID 51 (R): 3.628 0.600 ----- -0.410 27.972 0.845 RESID 52 (Y): -0.516 0.165 ----- 0.034 28.939 1.271 RESID 53 (G): 11.864 ----- ----- 27.255 ----- -0.087 RESID 54 (F): -4.096 -0.588 ----- 1.617 30.264 -0.271 RESID 55 (P): ----- -0.911 ----- 0.275 29.259 ----- RESID 56 (P): ----- -0.528 ----- 0.962 27.865 ----- RESID 57 (K): 0.571 0.170 ----- -0.676 29.885 0.524 RESID 58 (E): 0.131 0.073 ----- 2.174 28.613 -0.049 RESID 59 (L): -8.155 0.313 ----- -1.275 28.448 0.915 RESID 60 (M): 2.981 0.366 ----- -1.504 28.130 0.305 RESID 61 (P): ----- -0.849 ----- -0.742 27.590 ----- RESID 62 (P): ----- -0.161 ----- -0.763 27.469 ----- RESID 63 (Q): 5.180 -0.497 ----- 0.627 27.800 0.255 RESID 64 (A): 1.422 0.056 ----- 0.205 57.323 -0.230 RESID 65 (G): 14.036 ----- ----- 28.125 ----- 0.872 RESID 66 (M): -0.766 0.393 ----- -2.242 25.830 0.146 RESID 67 (E): -1.170 -0.336 ----- 1.590 27.294 1.238 RESID 68 (K): -0.612 0.177 ----- -1.661 27.113 0.325 RESID 69 (E): 1.710 -0.124 ----- -0.231 27.542 -0.282 RESID 70 (P): ----- -0.124 ----- -0.232 27.515 ----- RESID 71 (V): 2.293 0.297 ----- -0.887 29.683 -0.082 RESID 72 (P): ----- 0.297 ----- -0.111 25.799 ----- RESID 73 (L): 1.081 -0.166 ----- -0.330 29.092 -0.248 RESID 74 (Q): 4.732 -0.007 ----- -0.370 26.835 1.013 RESID 75 (H): -1.558 -0.229 ----- 0.629 31.090 0.292 RESID 76 (G): 0.403 ----- ----- 27.849 ----- -0.626 RESID 77 (D): 0.774 -0.367 ----- 1.923 27.974 -0.097 RESID 78 (R): 0.941 0.516 ----- -0.444 27.177 -0.029 RESID 79 (I): 4.159 -0.009 ----- -0.047 26.859 0.743 RESID 80 (T): -0.861 0.365 ----- -1.467 0.447 0.303 RESID 81 (I): -2.710 0.084 ----- 0.606 26.793 -0.280 RESID 82 (E): -6.247 -0.610 ----- -0.057 26.865 0.801 RESID 83 (I): -3.205 -0.045 ----- -1.185 28.615 -0.706 RESID 84 (L): -7.692 -0.161 ----- 0.524 27.808 0.849 RESID 85 (K): -2.460 -0.141 ----- 0.319 29.028 -0.119 DATA CS_STAT_INFO N RMS: 4.585 ppm Count: 69 Average Difference: -0.676 +/- 4.568 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 83 Average Difference: -0.001 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.415 ppm Count: 79 Average Difference: -1.429 +/- 6.294 ppm DATA CS_STAT_INFO CB RMS: 27.226 ppm Count: 75 Average Difference: -25.013 +/- 10.824 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 69 Average Difference: -0.191 +/- 0.703 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 119.023 1.215 RESID 7 (E): HA 4.578 4.578 4.620 -0.042 RESID 7 (E): CA 55.704 55.704 55.436 0.268 RESID 7 (E): CB 59.736 59.736 31.719 28.017 RESID 7 (E): H 7.976 7.976 8.381 -0.405 RESID 8 (K): N 120.431 120.431 118.172 2.259 RESID 8 (K): HA 4.830 4.830 4.130 0.700 RESID 8 (K): CA 54.660 54.660 54.680 -0.020 RESID 8 (K): CB 63.562 63.562 34.760 28.802 RESID 8 (K): H 8.707 8.707 8.235 0.472 RESID 9 (K): N 126.665 126.665 122.421 4.244 RESID 9 (K): HA 5.170 5.170 5.121 0.049 RESID 9 (K): CA 55.514 55.514 54.858 0.656 RESID 9 (K): CB 61.898 61.898 34.961 26.937 RESID 9 (K): H 10.629 10.629 7.380 3.249 RESID 10 (I): N 123.016 123.016 122.775 0.241 RESID 10 (I): HA 4.723 4.723 4.823 -0.100 RESID 10 (I): CA 58.140 58.140 59.356 -1.216 RESID 10 (I): CB 68.558 68.558 42.663 25.895 RESID 10 (I): H 8.828 8.828 8.702 0.126 RESID 11 (R): N 125.651 125.651 120.822 4.829 RESID 11 (R): HA 4.861 4.861 4.729 0.132 RESID 11 (R): CA 55.788 55.788 54.991 0.797 RESID 11 (R): CB 60.330 60.330 33.134 27.196 RESID 11 (R): H 8.446 8.446 8.205 0.241 RESID 12 (I): N 123.974 123.974 120.916 3.058 RESID 12 (I): HA 4.866 4.866 4.793 0.073 RESID 12 (I): CA 60.430 60.430 60.744 -0.314 RESID 12 (I): CB 68.105 68.105 42.975 25.130 RESID 12 (I): H 8.890 8.890 8.616 0.274 RESID 13 (T): N 119.889 119.889 120.160 -0.271 RESID 13 (T): HA 5.386 5.386 5.248 0.138 RESID 13 (T): CA 60.384 60.384 61.526 -1.141 RESID 13 (T): CB 71.410 71.410 71.146 0.264 RESID 13 (T): H 8.214 8.214 8.262 -0.048 RESID 14 (T): N 125.798 125.798 118.989 6.809 RESID 14 (T): HA 5.287 5.287 5.028 0.259 RESID 14 (T): CA 59.790 59.790 58.797 0.993 RESID 14 (T): CB 70.925 70.925 70.907 0.018 RESID 14 (T): H 8.734 8.734 9.179 -0.445 RESID 15 (N): N 117.883 117.883 124.356 -6.473 RESID 15 (N): HA 4.708 4.708 4.325 0.383 RESID 15 (N): CA 54.199 54.199 55.591 -1.392 RESID 15 (N): CB 65.393 65.393 37.719 27.674 RESID 15 (N): H 8.566 8.566 9.028 -0.462 RESID 16 (D): N 116.156 116.156 119.887 -3.731 RESID 16 (D): HA 4.724 4.724 4.515 0.209 RESID 16 (D): CA 52.653 52.653 54.764 -2.111 RESID 16 (D): CB 68.439 68.439 41.430 27.009 RESID 16 (D): H 7.857 7.857 7.689 0.168 RESID 17 (G): N 118.313 118.313 107.040 11.273 RESID 17 (G): CA 73.920 73.920 44.881 29.039 RESID 17 (G): H 7.651 7.651 8.197 -0.546 RESID 18 (R): N 119.707 119.707 117.748 1.959 RESID 18 (R): HA 4.627 4.627 4.822 -0.195 RESID 18 (R): CA 55.843 55.843 54.167 1.676 RESID 18 (R): CB 61.281 61.281 32.910 28.371 RESID 18 (R): H 7.383 7.383 8.080 -0.697 RESID 19 (Q): N 117.857 117.857 119.746 -1.889 RESID 19 (Q): HA 5.714 5.714 5.314 0.400 RESID 19 (Q): CA 54.693 54.693 54.950 -0.257 RESID 19 (Q): CB 60.945 60.945 32.951 27.994 RESID 19 (Q): H 8.571 8.571 8.733 -0.162 RESID 20 (S): N 116.086 116.086 115.951 0.135 RESID 20 (S): HA 4.600 4.600 4.664 -0.064 RESID 20 (S): CA 57.217 57.217 57.405 -0.188 RESID 20 (S): CB 65.892 65.892 66.185 -0.293 RESID 20 (S): H 9.086 9.086 9.197 -0.111 RESID 21 (M): N 122.645 122.645 119.812 2.833 RESID 21 (M): HA 5.366 5.366 5.347 0.019 RESID 21 (M): CA 54.020 54.020 54.469 -0.449 RESID 21 (M): CB 61.689 61.689 35.188 26.500 RESID 21 (M): H 8.476 8.476 8.164 0.312 RESID 22 (V): N 121.894 121.894 108.779 13.115 RESID 22 (V): HA 4.452 4.452 4.659 -0.207 RESID 22 (V): CA 60.203 60.203 59.574 0.629 RESID 22 (V): CB 63.106 63.106 35.381 27.725 RESID 22 (V): H 8.910 8.910 8.656 0.254 RESID 23 (T): N 120.969 120.969 116.265 4.704 RESID 23 (T): HA 4.716 4.716 4.505 0.211 RESID 23 (T): CA 62.179 62.179 60.608 1.571 RESID 23 (T): CB 69.100 69.100 67.713 1.387 RESID 23 (T): H 8.595 8.595 8.384 0.211 RESID 24 (L): N 116.072 116.072 124.521 -8.449 RESID 24 (L): HA 4.657 4.657 3.964 0.693 RESID 24 (L): CA 52.819 52.819 56.325 -3.506 RESID 24 (L): CB 71.796 71.796 42.319 29.477 RESID 24 (L): H 9.293 9.293 7.925 1.368 RESID 25 (K): N 119.011 119.011 124.331 -5.320 RESID 25 (K): HA 4.684 4.684 4.210 0.474 RESID 25 (K): CA 55.578 55.578 57.175 -1.597 RESID 25 (K): CB 61.903 61.903 33.295 28.608 RESID 25 (K): H 8.465 8.465 7.895 0.570 RESID 26 (S): HA 3.938 3.938 4.170 -0.232 RESID 26 (S): CA 62.044 62.044 61.839 0.205 RESID 26 (S): CB 62.438 62.438 63.339 -0.901 RESID 27 (S): HA 4.361 4.361 4.481 -0.120 RESID 27 (S): CA 57.663 57.663 57.698 -0.035 RESID 27 (S): CB 63.870 63.870 62.927 0.943 RESID 28 (T): N 119.981 119.981 120.090 -0.109 RESID 28 (T): HA 4.322 4.322 4.450 -0.128 RESID 28 (T): CA 65.387 65.387 63.366 2.021 RESID 28 (T): CB 70.104 70.104 69.440 0.664 RESID 28 (T): H 7.452 7.452 7.654 -0.202 RESID 29 (T): N 120.236 120.236 121.810 -1.574 RESID 29 (T): HA 4.691 4.691 4.585 0.106 RESID 29 (T): CA 60.453 60.453 60.339 0.114 RESID 29 (T): CB 72.361 72.361 70.189 2.172 RESID 29 (T): H 8.663 8.663 8.268 0.395 RESID 30 (F): N 122.822 122.822 123.032 -0.210 RESID 30 (F): HA 3.714 3.714 4.053 -0.339 RESID 30 (F): CA 63.065 63.065 61.802 1.263 RESID 30 (F): CB 67.562 67.562 38.885 28.677 RESID 30 (F): H 9.725 9.725 9.080 0.645 RESID 31 (F): N 117.555 117.555 116.617 0.938 RESID 31 (F): HA 4.360 4.360 4.118 0.242 RESID 31 (F): CA 60.479 60.479 61.030 -0.551 RESID 31 (F): CB 66.849 66.849 38.101 28.748 RESID 31 (F): H 8.315 8.315 7.200 1.115 RESID 32 (E): N 119.405 119.405 119.246 0.159 RESID 32 (E): HA 3.960 3.960 3.997 -0.037 RESID 32 (E): CA 58.855 58.855 59.547 -0.692 RESID 32 (E): CB 58.480 58.480 29.546 28.934 RESID 32 (E): H 7.649 7.649 8.160 -0.511 RESID 33 (L): N 123.618 123.618 121.671 1.947 RESID 33 (L): HA 3.896 3.896 4.139 -0.243 RESID 33 (L): CA 58.128 58.128 57.394 0.734 RESID 33 (L): CB 69.053 69.053 41.726 27.327 RESID 33 (L): H 8.554 8.554 8.372 0.182 RESID 34 (Q): N 116.546 116.546 116.683 -0.137 RESID 34 (Q): HA 4.260 4.260 3.794 0.466 RESID 34 (Q): CA 59.962 59.962 59.062 0.900 RESID 34 (Q): CB 57.616 57.616 28.020 29.596 RESID 34 (Q): H 8.039 8.039 7.898 0.141 RESID 35 (E): N 120.490 120.490 119.156 1.334 RESID 35 (E): HA 3.933 3.933 4.134 -0.201 RESID 35 (E): CA 59.440 59.440 58.818 0.622 RESID 35 (E): CB 57.435 57.435 29.428 28.007 RESID 35 (E): H 7.987 7.987 7.725 0.262 RESID 36 (S): N 117.702 117.702 117.257 0.445 RESID 36 (S): HA 4.143 4.143 4.223 -0.080 RESID 36 (S): CA 62.557 62.557 62.431 0.126 RESID 36 (S): CB 62.630 62.630 63.325 -0.695 RESID 36 (S): H 8.095 8.095 7.619 0.476 RESID 37 (I): N 122.697 122.697 121.412 1.285 RESID 37 (I): HA 3.432 3.432 3.906 -0.474 RESID 37 (I): CA 65.580 65.580 65.386 0.194 RESID 37 (I): CB 65.935 65.935 37.588 28.347 RESID 37 (I): H 8.164 8.164 7.883 0.281 RESID 38 (A): N 123.583 123.583 120.670 2.913 RESID 38 (A): HA 3.998 3.998 4.558 -0.560 RESID 38 (A): CA 55.877 55.877 54.360 1.517 RESID 38 (A): CB 74.478 74.478 18.459 56.019 RESID 38 (A): H 8.263 8.263 7.701 0.562 RESID 39 (R): N 118.128 118.128 117.346 0.782 RESID 39 (R): HA 3.993 3.993 4.243 -0.250 RESID 39 (R): CA 58.852 58.852 57.848 1.004 RESID 39 (R): CB 58.363 58.363 30.481 27.882 RESID 39 (R): H 8.006 8.006 7.791 0.215 RESID 40 (E): N 117.131 117.131 118.327 -1.196 RESID 40 (E): HA 3.883 3.883 4.071 -0.188 RESID 40 (E): CA 57.989 57.989 58.493 -0.504 RESID 40 (E): CB 57.917 57.917 29.918 27.999 RESID 40 (E): H 7.773 7.773 7.659 0.114 RESID 41 (F): N 122.915 122.915 116.448 6.467 RESID 41 (F): HA 4.847 4.847 4.672 0.175 RESID 41 (F): CA 56.120 56.120 56.697 -0.577 RESID 41 (F): CB 69.756 69.756 41.834 27.922 RESID 41 (F): H 8.086 8.086 8.063 0.023 RESID 42 (N): N 118.354 118.354 118.229 0.125 RESID 42 (N): HA 4.602 4.602 4.851 -0.249 RESID 42 (N): CA 54.314 54.314 52.727 1.587 RESID 42 (N): CB 64.807 64.807 38.885 25.922 RESID 42 (N): H 8.185 8.185 8.601 -0.416 RESID 43 (I): N 116.621 116.621 122.335 -5.714 RESID 43 (I): HA 4.547 4.547 4.447 0.100 RESID 43 (I): CA 57.400 57.400 57.507 -0.107 RESID 43 (I): CB 69.214 69.214 40.976 28.238 RESID 43 (I): H 6.172 6.172 7.867 -1.695 RESID 44 (P): HA 4.562 4.562 4.726 -0.164 RESID 44 (P): CA 61.300 61.300 61.567 -0.267 RESID 44 (P): CB 59.576 59.576 31.031 28.545 RESID 45 (P): HA 3.881 3.881 4.269 -0.389 RESID 45 (P): CA 66.607 66.607 65.178 1.429 RESID 45 (P): CB 60.209 60.209 31.736 28.473 RESID 46 (Y): N 121.669 121.669 112.286 9.383 RESID 46 (Y): HA 4.518 4.518 4.788 -0.270 RESID 46 (Y): CA 58.329 58.329 57.086 1.243 RESID 46 (Y): CB 64.336 64.336 37.366 26.970 RESID 46 (Y): H 7.150 7.150 7.573 -0.423 RESID 47 (L): N 119.536 119.536 118.137 1.399 RESID 47 (L): HA 4.477 4.477 4.481 -0.004 RESID 47 (L): CA 53.606 53.606 53.940 -0.334 RESID 47 (L): CB 69.736 69.736 43.402 26.334 RESID 47 (L): H 7.476 7.476 7.224 0.252 RESID 48 (Q): N 116.917 116.917 119.030 -2.113 RESID 48 (Q): HA 3.927 3.927 4.484 -0.557 RESID 48 (Q): CA 56.199 56.199 54.736 1.463 RESID 48 (Q): CB 57.871 57.871 29.986 27.885 RESID 48 (Q): H 7.189 7.189 7.860 -0.671 RESID 49 (C): N 124.585 124.585 125.663 -1.078 RESID 49 (C): HA 4.655 4.655 4.735 -0.080 RESID 49 (C): CA 58.688 58.688 57.443 1.245 RESID 49 (C): CB 54.747 54.747 27.491 27.256 RESID 49 (C): H 8.148 8.148 8.352 -0.204 RESID 50 (I): N 119.534 119.534 129.507 -9.973 RESID 50 (I): HA 4.552 4.552 4.395 0.157 RESID 50 (I): CA 61.500 61.500 62.315 -0.815 RESID 50 (I): CB 67.671 67.671 39.187 28.484 RESID 50 (I): H 9.335 9.335 8.378 0.957 RESID 51 (R): N 125.219 125.219 120.244 4.975 RESID 51 (R): HA 5.577 5.577 5.087 0.490 RESID 51 (R): CA 54.366 54.366 54.599 -0.233 RESID 51 (R): CB 61.991 61.991 34.267 27.724 RESID 51 (R): H 9.063 9.063 8.224 0.839 RESID 52 (Y): N 118.759 118.759 118.926 -0.167 RESID 52 (Y): HA 5.254 5.254 5.067 0.187 RESID 52 (Y): CA 55.643 55.643 56.324 -0.681 RESID 52 (Y): CB 70.577 70.577 41.340 29.236 RESID 52 (Y): H 9.272 9.272 7.875 1.397 RESID 53 (G): N 119.226 119.226 107.871 11.355 RESID 53 (G): CA 72.154 72.154 45.090 27.064 RESID 53 (G): H 8.597 8.597 8.773 -0.176 RESID 54 (F): N 116.392 116.392 119.254 -2.862 RESID 54 (F): HA 4.270 4.270 4.855 -0.585 RESID 54 (F): CA 56.337 56.337 54.998 1.339 RESID 54 (F): CB 70.011 70.011 40.328 29.683 RESID 54 (F): H 7.940 7.940 8.151 -0.211 RESID 55 (P): HA 3.885 3.885 4.256 -0.371 RESID 55 (P): CA 61.713 61.713 61.302 0.411 RESID 55 (P): CB 60.375 60.375 31.226 29.149 RESID 56 (P): HA 4.021 4.021 4.468 -0.447 RESID 56 (P): CA 63.430 63.430 63.186 0.244 RESID 56 (P): CB 60.184 60.184 31.990 28.194 RESID 57 (K): N 123.833 123.833 125.612 -1.779 RESID 57 (K): HA 4.475 4.475 4.338 0.137 RESID 57 (K): CA 54.175 54.175 55.127 -0.952 RESID 57 (K): CB 63.499 63.499 33.351 30.148 RESID 57 (K): H 8.704 8.704 8.160 0.544 RESID 58 (E): N 121.370 121.370 119.100 2.270 RESID 58 (E): HA 4.705 4.705 4.249 0.456 RESID 58 (E): CA 56.777 56.777 56.877 -0.100 RESID 58 (E): CB 58.628 58.628 30.150 28.478 RESID 58 (E): H 8.518 8.518 8.556 -0.038 RESID 59 (L): N 117.064 117.064 118.749 -1.685 RESID 59 (L): HA 4.542 4.542 4.150 0.392 RESID 59 (L): CA 54.187 54.187 55.407 -1.220 RESID 59 (L): CB 69.879 69.879 41.134 28.745 RESID 59 (L): H 9.009 9.009 8.011 0.998 RESID 60 (M): N 126.192 126.192 118.781 7.411 RESID 60 (M): HA 4.710 4.710 4.393 0.317 RESID 60 (M): CA 52.662 52.662 53.867 -1.205 RESID 60 (M): CB 59.471 59.471 32.374 27.097 RESID 60 (M): H 8.198 8.198 7.846 0.352 RESID 61 (P): HA 2.698 2.698 3.976 -1.278 RESID 61 (P): CA 60.248 60.248 61.322 -1.074 RESID 61 (P): CB 58.362 58.362 30.979 27.383 RESID 62 (P): HA 4.212 4.212 4.489 -0.277 RESID 62 (P): CA 61.914 61.914 62.471 -0.557 RESID 62 (P): CB 60.190 60.190 32.743 27.447 RESID 63 (Q): N 120.199 120.199 116.608 3.591 RESID 63 (Q): HA 4.097 4.097 4.567 -0.470 RESID 63 (Q): CA 55.051 55.051 54.681 0.370 RESID 63 (Q): CB 57.870 57.870 31.913 25.957 RESID 63 (Q): H 8.311 8.311 8.236 0.075 RESID 64 (A): N 123.595 123.595 122.649 0.946 RESID 64 (A): HA 4.207 4.207 4.475 -0.268 RESID 64 (A): CA 53.853 53.853 53.681 0.172 RESID 64 (A): CB 73.963 73.963 17.037 56.926 RESID 64 (A): H 8.334 8.334 8.504 -0.170 RESID 65 (G): N 125.164 125.164 111.244 13.920 RESID 65 (G): CA 73.464 73.464 45.318 28.146 RESID 65 (G): H 9.200 9.200 8.344 0.856 RESID 66 (M): N 119.677 119.677 120.599 -0.922 RESID 66 (M): HA 4.886 4.886 4.638 0.248 RESID 66 (M): CA 54.500 54.500 56.169 -1.669 RESID 66 (M): CB 59.677 59.677 33.844 25.833 RESID 66 (M): H 8.309 8.309 8.128 0.181 RESID 67 (E): N 119.772 119.772 121.232 -1.460 RESID 67 (E): HA 3.866 3.866 3.942 -0.076 RESID 67 (E): CA 60.893 60.893 59.336 1.557 RESID 67 (E): CB 56.684 56.684 29.447 27.237 RESID 67 (E): H 9.510 9.510 8.409 1.101 RESID 68 (K): N 116.591 116.591 115.527 1.064 RESID 68 (K): HA 4.499 4.499 4.157 0.342 RESID 68 (K): CA 55.650 55.650 57.334 -1.683 RESID 68 (K): CB 59.515 59.515 31.689 27.826 RESID 68 (K): H 8.573 8.573 8.323 0.250 RESID 69 (E): N 122.472 122.472 120.795 1.677 RESID 69 (E): HA 4.373 4.373 4.542 -0.169 RESID 69 (E): CA 54.660 54.660 54.255 0.405 RESID 69 (E): CB 57.464 57.464 30.762 26.702 RESID 69 (E): H 7.549 7.549 7.652 -0.103 RESID 70 (P): HA 4.380 4.380 4.506 -0.126 RESID 70 (P): CA 62.147 62.147 62.281 -0.134 RESID 70 (P): CB 60.027 60.027 32.809 27.218 RESID 71 (V): N 118.625 118.625 114.954 3.671 RESID 71 (V): HA 4.493 4.493 4.122 0.371 RESID 71 (V): CA 59.000 59.000 60.072 -1.072 RESID 71 (V): CB 59.909 59.909 30.148 29.761 RESID 71 (V): H 8.673 8.673 8.724 -0.051 RESID 72 (P): HA 4.634 4.634 4.352 0.282 RESID 72 (P): CA 63.337 63.337 63.442 -0.105 RESID 72 (P): CB 56.945 56.945 31.162 25.783 RESID 73 (L): N 119.683 119.683 118.279 1.404 RESID 73 (L): HA 4.481 4.481 4.776 -0.295 RESID 73 (L): CA 53.367 53.367 53.690 -0.323 RESID 73 (L): CB 72.501 72.501 43.436 29.065 RESID 73 (L): H 7.165 7.165 7.389 -0.224 RESID 74 (Q): N 121.748 121.748 117.879 3.869 RESID 74 (Q): HA 4.525 4.525 4.575 -0.050 RESID 74 (Q): CA 53.399 53.399 53.738 -0.339 RESID 74 (Q): CB 59.539 59.539 32.865 26.674 RESID 74 (Q): H 9.337 9.337 8.541 0.796 RESID 75 (H): N 119.038 119.038 120.385 -1.347 RESID 75 (H): HA 4.157 4.157 4.360 -0.203 RESID 75 (H): CA 59.038 59.038 58.019 1.019 RESID 75 (H): CB 59.557 59.557 28.513 31.044 RESID 75 (H): H 8.830 8.830 8.520 0.310 RESID 76 (G): N 116.469 116.469 116.398 0.071 RESID 76 (G): CA 72.789 72.789 44.770 28.018 RESID 76 (G): H 8.767 8.767 9.346 -0.579 RESID 77 (D): N 121.741 121.741 121.364 0.377 RESID 77 (D): HA 4.647 4.647 4.952 -0.305 RESID 77 (D): CA 55.530 55.530 53.536 1.994 RESID 77 (D): CB 69.992 69.992 41.994 27.998 RESID 77 (D): H 8.130 8.130 8.199 -0.069 RESID 78 (R): N 117.852 117.852 116.769 1.083 RESID 78 (R): HA 5.336 5.336 4.703 0.633 RESID 78 (R): CA 54.360 54.360 54.919 -0.559 RESID 78 (R): CB 60.210 60.210 33.023 27.187 RESID 78 (R): H 8.349 8.349 8.362 -0.013 RESID 79 (I): N 119.389 119.389 116.307 3.082 RESID 79 (I): HA 5.252 5.252 5.384 -0.132 RESID 79 (I): CA 59.321 59.321 59.573 -0.252 RESID 79 (I): CB 68.710 68.710 42.070 26.640 RESID 79 (I): H 9.002 9.002 8.250 0.752 RESID 80 (T): N 116.678 116.678 117.919 -1.241 RESID 80 (T): HA 5.363 5.363 5.103 0.260 RESID 80 (T): CA 59.609 59.609 61.687 -2.078 RESID 80 (T): CB 71.177 71.177 71.141 0.036 RESID 80 (T): H 9.009 9.009 8.425 0.584 RESID 81 (I): N 122.867 122.867 125.293 -2.426 RESID 81 (I): HA 4.789 4.789 4.658 0.131 RESID 81 (I): CA 58.354 58.354 57.718 0.636 RESID 81 (I): CB 66.894 66.894 40.374 26.520 RESID 81 (I): H 8.828 8.828 9.107 -0.279 RESID 82 (E): N 117.213 117.213 123.211 -5.998 RESID 82 (E): HA 4.294 4.294 4.830 -0.536 RESID 82 (E): CA 54.121 54.121 54.250 -0.129 RESID 82 (E): CB 59.198 59.198 32.324 26.874 RESID 82 (E): H 9.050 9.050 8.109 0.941 RESID 83 (I): N 125.378 125.378 128.524 -3.146 RESID 83 (I): HA 4.178 4.178 4.253 -0.075 RESID 83 (I): CA 61.483 61.483 62.630 -1.147 RESID 83 (I): CB 65.926 65.926 37.364 28.562 RESID 83 (I): H 7.896 7.896 8.447 -0.551 RESID 84 (L): N 119.825 119.825 129.062 -9.237 RESID 84 (L): HA 4.234 4.234 4.384 -0.150 RESID 84 (L): CA 54.850 54.850 54.204 0.646 RESID 84 (L): CB 70.354 70.354 42.741 27.613 RESID 84 (L): H 9.019 9.019 8.361 0.658 RESID 85 (K): N 119.072 119.072 120.891 -1.819 RESID 85 (K): HA 4.230 4.230 4.421 -0.191 RESID 85 (K): CA 56.306 56.306 55.901 0.405 RESID 85 (K): CB 61.105 61.105 32.169 28.936 RESID 85 (K): H 8.176 8.176 8.369 -0.193 N HA C CA CB H RESID 8 (K): 2.259 0.700 ----- -0.020 28.802 0.472 RESID 9 (K): 4.244 0.049 ----- 0.656 26.937 3.249 RESID 10 (I): 0.241 -0.100 ----- -1.216 25.895 0.126 RESID 11 (R): 4.829 0.132 ----- 0.797 27.196 0.241 RESID 12 (I): 3.058 0.073 ----- -0.314 25.130 0.274 RESID 13 (T): -0.271 0.138 ----- -1.141 0.264 -0.048 RESID 14 (T): 6.809 0.259 ----- 0.993 0.018 -0.445 RESID 15 (N): -6.473 0.383 ----- -1.392 27.674 -0.462 RESID 16 (D): -3.731 0.209 ----- -2.111 27.009 0.168 RESID 17 (G): 11.273 ----- ----- 29.039 ----- -0.546 RESID 18 (R): 1.959 -0.195 ----- 1.676 28.371 -0.697 RESID 19 (Q): -1.889 0.400 ----- -0.257 27.994 -0.162 RESID 20 (S): 0.135 -0.064 ----- -0.188 -0.293 -0.111 RESID 21 (M): 2.833 0.019 ----- -0.449 26.500 0.312 RESID 22 (V): 13.115 -0.207 ----- 0.629 27.725 0.254 RESID 23 (T): 4.704 0.211 ----- 1.571 1.387 0.211 RESID 24 (L): -8.449 0.693 ----- -3.506 29.477 1.368 RESID 25 (K): -5.320 0.474 ----- -1.597 28.608 0.570 RESID 26 (S): ----- -0.232 ----- 0.205 -0.901 ----- RESID 27 (S): ----- -0.120 ----- -0.035 0.943 ----- RESID 28 (T): -0.109 -0.128 ----- 2.021 0.664 -0.202 RESID 29 (T): -1.574 0.106 ----- 0.114 2.172 0.395 RESID 30 (F): -0.210 -0.339 ----- 1.263 28.677 0.645 RESID 31 (F): 0.938 0.242 ----- -0.551 28.748 1.115 RESID 32 (E): 0.159 -0.037 ----- -0.692 28.934 -0.511 RESID 33 (L): 1.947 -0.243 ----- 0.734 27.327 0.182 RESID 34 (Q): -0.137 0.466 ----- 0.900 29.596 0.141 RESID 35 (E): 1.334 -0.201 ----- 0.622 28.007 0.262 RESID 36 (S): 0.445 -0.080 ----- 0.126 -0.695 0.476 RESID 37 (I): 1.285 -0.474 ----- 0.194 28.347 0.281 RESID 38 (A): 2.913 -0.560 ----- 1.517 56.019 0.562 RESID 39 (R): 0.782 -0.250 ----- 1.004 27.882 0.215 RESID 40 (E): -1.196 -0.188 ----- -0.504 27.999 0.114 RESID 41 (F): 6.467 0.175 ----- -0.577 27.922 0.023 RESID 42 (N): 0.125 -0.249 ----- 1.587 25.922 -0.416 RESID 43 (I): -5.714 0.100 ----- -0.107 28.238 -1.695 RESID 44 (P): ----- -0.164 ----- -0.267 28.545 ----- RESID 45 (P): ----- -0.389 ----- 1.429 28.473 ----- RESID 46 (Y): 9.383 -0.270 ----- 1.243 26.970 -0.423 RESID 47 (L): 1.399 -0.004 ----- -0.334 26.334 0.252 RESID 48 (Q): -2.113 -0.557 ----- 1.463 27.885 -0.671 RESID 49 (C): -1.078 -0.080 ----- 1.245 27.256 -0.204 RESID 50 (I): -9.973 0.157 ----- -0.815 28.484 0.957 RESID 51 (R): 4.975 0.490 ----- -0.233 27.724 0.839 RESID 52 (Y): -0.167 0.187 ----- -0.681 29.236 1.397 RESID 53 (G): 11.355 ----- ----- 27.064 ----- -0.176 RESID 54 (F): -2.862 -0.585 ----- 1.339 29.683 -0.211 RESID 55 (P): ----- -0.371 ----- 0.411 29.149 ----- RESID 56 (P): ----- -0.447 ----- 0.244 28.194 ----- RESID 57 (K): -1.779 0.137 ----- -0.952 30.148 0.544 RESID 58 (E): 2.270 0.456 ----- -0.100 28.478 -0.038 RESID 59 (L): -1.685 0.392 ----- -1.220 28.745 0.998 RESID 60 (M): 7.411 0.317 ----- -1.205 27.097 0.352 RESID 61 (P): ----- -1.278 ----- -1.074 27.383 ----- RESID 62 (P): ----- -0.277 ----- -0.557 27.447 ----- RESID 63 (Q): 3.591 -0.470 ----- 0.370 25.957 0.075 RESID 64 (A): 0.946 -0.268 ----- 0.172 56.926 -0.170 RESID 65 (G): 13.920 ----- ----- 28.146 ----- 0.856 RESID 66 (M): -0.922 0.248 ----- -1.669 25.833 0.181 RESID 67 (E): -1.460 -0.076 ----- 1.557 27.237 1.101 RESID 68 (K): 1.064 0.342 ----- -1.683 27.826 0.250 RESID 69 (E): 1.677 -0.169 ----- 0.405 26.702 -0.103 RESID 70 (P): ----- -0.126 ----- -0.134 27.218 ----- RESID 71 (V): 3.671 0.371 ----- -1.072 29.761 -0.051 RESID 72 (P): ----- 0.282 ----- -0.105 25.783 ----- RESID 73 (L): 1.404 -0.295 ----- -0.323 29.065 -0.224 RESID 74 (Q): 3.869 -0.050 ----- -0.339 26.674 0.796 RESID 75 (H): -1.347 -0.203 ----- 1.019 31.044 0.310 RESID 76 (G): 0.071 ----- ----- 28.018 ----- -0.579 RESID 77 (D): 0.377 -0.305 ----- 1.994 27.998 -0.069 RESID 78 (R): 1.083 0.633 ----- -0.559 27.187 -0.013 RESID 79 (I): 3.082 -0.132 ----- -0.252 26.640 0.752 RESID 80 (T): -1.241 0.260 ----- -2.078 0.036 0.584 RESID 81 (I): -2.426 0.131 ----- 0.636 26.520 -0.279 RESID 82 (E): -5.998 -0.536 ----- -0.129 26.874 0.941 RESID 83 (I): -3.146 -0.075 ----- -1.147 28.562 -0.551 RESID 84 (L): -9.237 -0.150 ----- 0.646 27.613 0.658 RESID 85 (K): -1.819 -0.191 ----- 0.405 28.936 -0.193 DATA CS_STAT_INFO N RMS: 4.685 ppm Count: 69 Average Difference: -0.903 +/- 4.631 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 83 Average Difference: -0.001 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.402 ppm Count: 79 Average Difference: -1.419 +/- 6.282 ppm DATA CS_STAT_INFO CB RMS: 27.150 ppm Count: 75 Average Difference: -24.935 +/- 10.814 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 69 Average Difference: -0.201 +/- 0.660 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 123.158 -2.920 RESID 7 (E): HA 4.578 4.578 4.616 -0.038 RESID 7 (E): CA 55.704 55.704 55.258 0.446 RESID 7 (E): CB 59.736 59.736 30.905 28.831 RESID 7 (E): H 7.976 7.976 8.388 -0.412 RESID 8 (K): N 120.431 120.431 116.976 3.455 RESID 8 (K): HA 4.830 4.830 4.148 0.682 RESID 8 (K): CA 54.660 54.660 54.317 0.343 RESID 8 (K): CB 63.562 63.562 35.075 28.487 RESID 8 (K): H 8.707 8.707 8.269 0.438 RESID 9 (K): N 126.665 126.665 121.727 4.938 RESID 9 (K): HA 5.170 5.170 5.039 0.131 RESID 9 (K): CA 55.514 55.514 54.721 0.793 RESID 9 (K): CB 61.898 61.898 34.914 26.984 RESID 9 (K): H 10.629 10.629 6.884 3.745 RESID 10 (I): N 123.016 123.016 122.964 0.052 RESID 10 (I): HA 4.723 4.723 4.840 -0.117 RESID 10 (I): CA 58.140 58.140 59.209 -1.069 RESID 10 (I): CB 68.558 68.558 42.568 25.990 RESID 10 (I): H 8.828 8.828 8.545 0.283 RESID 11 (R): N 125.651 125.651 121.151 4.500 RESID 11 (R): HA 4.861 4.861 4.768 0.093 RESID 11 (R): CA 55.788 55.788 55.065 0.723 RESID 11 (R): CB 60.330 60.330 33.133 27.197 RESID 11 (R): H 8.446 8.446 8.196 0.250 RESID 12 (I): N 123.974 123.974 121.844 2.130 RESID 12 (I): HA 4.866 4.866 4.675 0.191 RESID 12 (I): CA 60.430 60.430 60.666 -0.236 RESID 12 (I): CB 68.105 68.105 42.797 25.308 RESID 12 (I): H 8.890 8.890 8.985 -0.095 RESID 13 (T): N 119.889 119.889 120.740 -0.851 RESID 13 (T): HA 5.386 5.386 5.247 0.139 RESID 13 (T): CA 60.384 60.384 61.231 -0.847 RESID 13 (T): CB 71.410 71.410 70.912 0.498 RESID 13 (T): H 8.214 8.214 8.118 0.096 RESID 14 (T): N 125.798 125.798 119.704 6.094 RESID 14 (T): HA 5.287 5.287 4.964 0.323 RESID 14 (T): CA 59.790 59.790 59.669 0.121 RESID 14 (T): CB 70.925 70.925 70.891 0.034 RESID 14 (T): H 8.734 8.734 9.299 -0.565 RESID 15 (N): N 117.883 117.883 125.343 -7.460 RESID 15 (N): HA 4.708 4.708 4.341 0.367 RESID 15 (N): CA 54.199 54.199 55.739 -1.540 RESID 15 (N): CB 65.393 65.393 37.697 27.695 RESID 15 (N): H 8.566 8.566 8.967 -0.401 RESID 16 (D): N 116.156 116.156 119.836 -3.680 RESID 16 (D): HA 4.724 4.724 4.487 0.237 RESID 16 (D): CA 52.653 52.653 55.069 -2.416 RESID 16 (D): CB 68.439 68.439 41.535 26.904 RESID 16 (D): H 7.857 7.857 7.726 0.131 RESID 17 (G): N 118.313 118.313 107.293 11.020 RESID 17 (G): CA 73.920 73.920 44.814 29.106 RESID 17 (G): H 7.651 7.651 8.291 -0.640 RESID 18 (R): N 119.707 119.707 118.108 1.599 RESID 18 (R): HA 4.627 4.627 4.817 -0.190 RESID 18 (R): CA 55.843 55.843 54.266 1.577 RESID 18 (R): CB 61.281 61.281 32.975 28.306 RESID 18 (R): H 7.383 7.383 8.116 -0.733 RESID 19 (Q): N 117.857 117.857 120.033 -2.176 RESID 19 (Q): HA 5.714 5.714 5.395 0.319 RESID 19 (Q): CA 54.693 54.693 55.002 -0.309 RESID 19 (Q): CB 60.945 60.945 32.703 28.242 RESID 19 (Q): H 8.571 8.571 8.651 -0.080 RESID 20 (S): N 116.086 116.086 115.567 0.519 RESID 20 (S): HA 4.600 4.600 4.607 -0.007 RESID 20 (S): CA 57.217 57.217 58.020 -0.803 RESID 20 (S): CB 65.892 65.892 65.757 0.134 RESID 20 (S): H 9.086 9.086 9.325 -0.239 RESID 21 (M): N 122.645 122.645 120.014 2.631 RESID 21 (M): HA 5.366 5.366 5.452 -0.086 RESID 21 (M): CA 54.020 54.020 54.190 -0.170 RESID 21 (M): CB 61.689 61.689 35.930 25.759 RESID 21 (M): H 8.476 8.476 8.110 0.366 RESID 22 (V): N 121.894 121.894 110.984 10.910 RESID 22 (V): HA 4.452 4.452 4.916 -0.464 RESID 22 (V): CA 60.203 60.203 59.489 0.714 RESID 22 (V): CB 63.106 63.106 34.604 28.502 RESID 22 (V): H 8.910 8.910 8.738 0.172 RESID 23 (T): N 120.969 120.969 116.653 4.316 RESID 23 (T): HA 4.716 4.716 4.447 0.269 RESID 23 (T): CA 62.179 62.179 60.314 1.865 RESID 23 (T): CB 69.100 69.100 68.193 0.907 RESID 23 (T): H 8.595 8.595 8.445 0.150 RESID 24 (L): N 116.072 116.072 124.593 -8.521 RESID 24 (L): HA 4.657 4.657 3.962 0.695 RESID 24 (L): CA 52.819 52.819 56.439 -3.620 RESID 24 (L): CB 71.796 71.796 42.128 29.668 RESID 24 (L): H 9.293 9.293 7.910 1.383 RESID 25 (K): N 119.011 119.011 123.799 -4.788 RESID 25 (K): HA 4.684 4.684 4.222 0.462 RESID 25 (K): CA 55.578 55.578 56.654 -1.076 RESID 25 (K): CB 61.903 61.903 33.325 28.578 RESID 25 (K): H 8.465 8.465 7.691 0.774 RESID 26 (S): HA 3.938 3.938 4.140 -0.202 RESID 26 (S): CA 62.044 62.044 62.065 -0.021 RESID 26 (S): CB 62.438 62.438 63.401 -0.963 RESID 27 (S): HA 4.361 4.361 4.664 -0.303 RESID 27 (S): CA 57.663 57.663 57.778 -0.115 RESID 27 (S): CB 63.870 63.870 62.710 1.160 RESID 28 (T): N 119.981 119.981 120.875 -0.894 RESID 28 (T): HA 4.322 4.322 4.414 -0.092 RESID 28 (T): CA 65.387 65.387 62.605 2.782 RESID 28 (T): CB 70.104 70.104 69.619 0.485 RESID 28 (T): H 7.452 7.452 7.466 -0.014 RESID 29 (T): N 120.236 120.236 122.201 -1.965 RESID 29 (T): HA 4.691 4.691 4.427 0.264 RESID 29 (T): CA 60.453 60.453 60.412 0.041 RESID 29 (T): CB 72.361 72.361 70.322 2.039 RESID 29 (T): H 8.663 8.663 8.272 0.391 RESID 30 (F): N 122.822 122.822 123.723 -0.901 RESID 30 (F): HA 3.714 3.714 4.016 -0.302 RESID 30 (F): CA 63.065 63.065 62.136 0.929 RESID 30 (F): CB 67.562 67.562 38.840 28.722 RESID 30 (F): H 9.725 9.725 9.025 0.700 RESID 31 (F): N 117.555 117.555 116.854 0.701 RESID 31 (F): HA 4.360 4.360 4.037 0.323 RESID 31 (F): CA 60.479 60.479 61.585 -1.106 RESID 31 (F): CB 66.849 66.849 37.976 28.873 RESID 31 (F): H 8.315 8.315 7.202 1.113 RESID 32 (E): N 119.405 119.405 118.828 0.577 RESID 32 (E): HA 3.960 3.960 3.982 -0.022 RESID 32 (E): CA 58.855 58.855 59.547 -0.692 RESID 32 (E): CB 58.480 58.480 29.548 28.932 RESID 32 (E): H 7.649 7.649 8.275 -0.626 RESID 33 (L): N 123.618 123.618 121.639 1.979 RESID 33 (L): HA 3.896 3.896 4.113 -0.217 RESID 33 (L): CA 58.128 58.128 57.202 0.926 RESID 33 (L): CB 69.053 69.053 41.755 27.299 RESID 33 (L): H 8.554 8.554 8.203 0.351 RESID 34 (Q): N 116.546 116.546 116.625 -0.079 RESID 34 (Q): HA 4.260 4.260 3.719 0.541 RESID 34 (Q): CA 59.962 59.962 59.113 0.849 RESID 34 (Q): CB 57.616 57.616 28.011 29.605 RESID 34 (Q): H 8.039 8.039 8.310 -0.271 RESID 35 (E): N 120.490 120.490 117.749 2.741 RESID 35 (E): HA 3.933 3.933 4.141 -0.208 RESID 35 (E): CA 59.440 59.440 57.905 1.535 RESID 35 (E): CB 57.435 57.435 29.608 27.826 RESID 35 (E): H 7.987 7.987 7.563 0.424 RESID 36 (S): N 117.702 117.702 115.513 2.189 RESID 36 (S): HA 4.143 4.143 4.194 -0.051 RESID 36 (S): CA 62.557 62.557 61.821 0.736 RESID 36 (S): CB 62.630 62.630 63.568 -0.938 RESID 36 (S): H 8.095 8.095 7.625 0.470 RESID 37 (I): N 122.697 122.697 121.234 1.463 RESID 37 (I): HA 3.432 3.432 3.842 -0.410 RESID 37 (I): CA 65.580 65.580 65.244 0.336 RESID 37 (I): CB 65.935 65.935 37.513 28.422 RESID 37 (I): H 8.164 8.164 7.957 0.207 RESID 38 (A): N 123.583 123.583 120.331 3.252 RESID 38 (A): HA 3.998 3.998 4.513 -0.515 RESID 38 (A): CA 55.877 55.877 54.343 1.534 RESID 38 (A): CB 74.478 74.478 18.476 56.002 RESID 38 (A): H 8.263 8.263 7.671 0.592 RESID 39 (R): N 118.128 118.128 117.302 0.826 RESID 39 (R): HA 3.993 3.993 4.261 -0.268 RESID 39 (R): CA 58.852 58.852 57.859 0.993 RESID 39 (R): CB 58.363 58.363 30.509 27.854 RESID 39 (R): H 8.006 8.006 7.802 0.204 RESID 40 (E): N 117.131 117.131 118.174 -1.043 RESID 40 (E): HA 3.883 3.883 4.114 -0.231 RESID 40 (E): CA 57.989 57.989 58.655 -0.666 RESID 40 (E): CB 57.917 57.917 30.262 27.655 RESID 40 (E): H 7.773 7.773 7.800 -0.027 RESID 41 (F): N 122.915 122.915 114.867 8.048 RESID 41 (F): HA 4.847 4.847 4.665 0.182 RESID 41 (F): CA 56.120 56.120 56.617 -0.497 RESID 41 (F): CB 69.756 69.756 41.693 28.064 RESID 41 (F): H 8.086 8.086 8.068 0.018 RESID 42 (N): N 118.354 118.354 118.999 -0.645 RESID 42 (N): HA 4.602 4.602 4.838 -0.236 RESID 42 (N): CA 54.314 54.314 52.856 1.458 RESID 42 (N): CB 64.807 64.807 38.739 26.068 RESID 42 (N): H 8.185 8.185 8.643 -0.458 RESID 43 (I): N 116.621 116.621 121.392 -4.771 RESID 43 (I): HA 4.547 4.547 4.556 -0.009 RESID 43 (I): CA 57.400 57.400 57.600 -0.200 RESID 43 (I): CB 69.214 69.214 40.930 28.284 RESID 43 (I): H 6.172 6.172 7.694 -1.522 RESID 44 (P): HA 4.562 4.562 4.766 -0.204 RESID 44 (P): CA 61.300 61.300 61.659 -0.359 RESID 44 (P): CB 59.576 59.576 31.361 28.215 RESID 45 (P): HA 3.881 3.881 4.285 -0.404 RESID 45 (P): CA 66.607 66.607 65.150 1.457 RESID 45 (P): CB 60.209 60.209 31.807 28.402 RESID 46 (Y): N 121.669 121.669 113.427 8.242 RESID 46 (Y): HA 4.518 4.518 4.769 -0.251 RESID 46 (Y): CA 58.329 58.329 57.120 1.209 RESID 46 (Y): CB 64.336 64.336 37.253 27.083 RESID 46 (Y): H 7.150 7.150 7.792 -0.642 RESID 47 (L): N 119.536 119.536 117.756 1.780 RESID 47 (L): HA 4.477 4.477 4.439 0.038 RESID 47 (L): CA 53.606 53.606 54.053 -0.447 RESID 47 (L): CB 69.736 69.736 43.283 26.453 RESID 47 (L): H 7.476 7.476 7.195 0.281 RESID 48 (Q): N 116.917 116.917 119.502 -2.585 RESID 48 (Q): HA 3.927 3.927 4.474 -0.547 RESID 48 (Q): CA 56.199 56.199 54.614 1.585 RESID 48 (Q): CB 57.871 57.871 29.795 28.076 RESID 48 (Q): H 7.189 7.189 7.891 -0.702 RESID 49 (C): N 124.585 124.585 125.474 -0.889 RESID 49 (C): HA 4.655 4.655 4.737 -0.082 RESID 49 (C): CA 58.688 58.688 57.076 1.612 RESID 49 (C): CB 54.747 54.747 28.193 26.554 RESID 49 (C): H 8.148 8.148 8.359 -0.211 RESID 50 (I): N 119.534 119.534 129.121 -9.587 RESID 50 (I): HA 4.552 4.552 4.438 0.114 RESID 50 (I): CA 61.500 61.500 62.010 -0.510 RESID 50 (I): CB 67.671 67.671 39.264 28.407 RESID 50 (I): H 9.335 9.335 8.607 0.728 RESID 51 (R): N 125.219 125.219 121.249 3.970 RESID 51 (R): HA 5.577 5.577 5.077 0.500 RESID 51 (R): CA 54.366 54.366 54.837 -0.471 RESID 51 (R): CB 61.991 61.991 34.181 27.810 RESID 51 (R): H 9.063 9.063 8.245 0.818 RESID 52 (Y): N 118.759 118.759 118.731 0.028 RESID 52 (Y): HA 5.254 5.254 5.031 0.223 RESID 52 (Y): CA 55.643 55.643 55.969 -0.326 RESID 52 (Y): CB 70.577 70.577 41.440 29.137 RESID 52 (Y): H 9.272 9.272 8.223 1.049 RESID 53 (G): N 119.226 119.226 107.348 11.878 RESID 53 (G): CA 72.154 72.154 45.080 27.074 RESID 53 (G): H 8.597 8.597 8.779 -0.182 RESID 54 (F): N 116.392 116.392 120.902 -4.510 RESID 54 (F): HA 4.270 4.270 4.927 -0.657 RESID 54 (F): CA 56.337 56.337 53.928 2.409 RESID 54 (F): CB 70.011 70.011 39.575 30.436 RESID 54 (F): H 7.940 7.940 8.196 -0.256 RESID 55 (P): HA 3.885 3.885 4.252 -0.367 RESID 55 (P): CA 61.713 61.713 61.110 0.603 RESID 55 (P): CB 60.375 60.375 30.666 29.709 RESID 56 (P): HA 4.021 4.021 4.629 -0.608 RESID 56 (P): CA 63.430 63.430 62.777 0.653 RESID 56 (P): CB 60.184 60.184 32.350 27.834 RESID 57 (K): N 123.833 123.833 124.134 -0.301 RESID 57 (K): HA 4.475 4.475 4.334 0.141 RESID 57 (K): CA 54.175 54.175 54.498 -0.324 RESID 57 (K): CB 63.499 63.499 33.770 29.730 RESID 57 (K): H 8.704 8.704 8.253 0.451 RESID 58 (E): N 121.370 121.370 121.574 -0.204 RESID 58 (E): HA 4.705 4.705 4.581 0.124 RESID 58 (E): CA 56.777 56.777 54.867 1.910 RESID 58 (E): CB 58.628 58.628 29.534 29.094 RESID 58 (E): H 8.518 8.518 8.506 0.012 RESID 59 (L): N 117.064 117.064 125.545 -8.481 RESID 59 (L): HA 4.542 4.542 4.244 0.298 RESID 59 (L): CA 54.187 54.187 55.697 -1.510 RESID 59 (L): CB 69.879 69.879 41.367 28.512 RESID 59 (L): H 9.009 9.009 8.020 0.989 RESID 60 (M): N 126.192 126.192 122.918 3.274 RESID 60 (M): HA 4.710 4.710 4.540 0.170 RESID 60 (M): CA 52.662 52.662 52.773 -0.111 RESID 60 (M): CB 59.471 59.471 31.551 27.920 RESID 60 (M): H 8.198 8.198 7.675 0.523 RESID 61 (P): HA 2.698 2.698 3.738 -1.040 RESID 61 (P): CA 60.248 60.248 61.560 -1.312 RESID 61 (P): CB 58.362 58.362 30.573 27.789 RESID 62 (P): HA 4.212 4.212 4.376 -0.164 RESID 62 (P): CA 61.914 61.914 62.474 -0.560 RESID 62 (P): CB 60.190 60.190 32.701 27.489 RESID 63 (Q): N 120.199 120.199 116.078 4.121 RESID 63 (Q): HA 4.097 4.097 4.558 -0.461 RESID 63 (Q): CA 55.051 55.051 54.959 0.092 RESID 63 (Q): CB 57.870 57.870 31.607 26.263 RESID 63 (Q): H 8.311 8.311 8.328 -0.017 RESID 64 (A): N 123.595 123.595 122.663 0.932 RESID 64 (A): HA 4.207 4.207 4.113 0.094 RESID 64 (A): CA 53.853 53.853 53.911 -0.058 RESID 64 (A): CB 73.963 73.963 17.354 56.609 RESID 64 (A): H 8.334 8.334 8.541 -0.207 RESID 65 (G): N 125.164 125.164 111.802 13.362 RESID 65 (G): CA 73.464 73.464 45.216 28.248 RESID 65 (G): H 9.200 9.200 8.399 0.801 RESID 66 (M): N 119.677 119.677 120.193 -0.516 RESID 66 (M): HA 4.886 4.886 4.824 0.062 RESID 66 (M): CA 54.500 54.500 55.275 -0.775 RESID 66 (M): CB 59.677 59.677 33.908 25.769 RESID 66 (M): H 8.309 8.309 8.280 0.029 RESID 67 (E): N 119.772 119.772 119.225 0.547 RESID 67 (E): HA 3.866 3.866 4.242 -0.376 RESID 67 (E): CA 60.893 60.893 58.433 2.460 RESID 67 (E): CB 56.684 56.684 30.170 26.514 RESID 67 (E): H 9.510 9.510 7.684 1.826 RESID 68 (K): N 116.591 116.591 117.772 -1.181 RESID 68 (K): HA 4.499 4.499 4.282 0.217 RESID 68 (K): CA 55.650 55.650 57.278 -1.628 RESID 68 (K): CB 59.515 59.515 32.330 27.185 RESID 68 (K): H 8.573 8.573 8.374 0.199 RESID 69 (E): N 122.472 122.472 119.684 2.788 RESID 69 (E): HA 4.373 4.373 4.649 -0.276 RESID 69 (E): CA 54.660 54.660 53.190 1.470 RESID 69 (E): CB 57.464 57.464 29.644 27.820 RESID 69 (E): H 7.549 7.549 7.863 -0.314 RESID 70 (P): HA 4.380 4.380 4.511 -0.131 RESID 70 (P): CA 62.147 62.147 62.567 -0.420 RESID 70 (P): CB 60.027 60.027 32.677 27.350 RESID 71 (V): N 118.625 118.625 115.016 3.609 RESID 71 (V): HA 4.493 4.493 4.176 0.317 RESID 71 (V): CA 59.000 59.000 60.729 -1.729 RESID 71 (V): CB 59.909 59.909 30.808 29.101 RESID 71 (V): H 8.673 8.673 8.536 0.137 RESID 72 (P): HA 4.634 4.634 4.327 0.307 RESID 72 (P): CA 63.337 63.337 63.761 -0.424 RESID 72 (P): CB 56.945 56.945 31.201 25.744 RESID 73 (L): N 119.683 119.683 118.380 1.303 RESID 73 (L): HA 4.481 4.481 4.663 -0.182 RESID 73 (L): CA 53.367 53.367 53.925 -0.558 RESID 73 (L): CB 72.501 72.501 42.888 29.613 RESID 73 (L): H 7.165 7.165 7.394 -0.229 RESID 74 (Q): N 121.748 121.748 118.128 3.620 RESID 74 (Q): HA 4.525 4.525 4.545 -0.020 RESID 74 (Q): CA 53.399 53.399 53.960 -0.561 RESID 74 (Q): CB 59.539 59.539 32.538 27.001 RESID 74 (Q): H 9.337 9.337 8.480 0.857 RESID 75 (H): N 119.038 119.038 120.814 -1.776 RESID 75 (H): HA 4.157 4.157 4.284 -0.127 RESID 75 (H): CA 59.038 59.038 58.263 0.775 RESID 75 (H): CB 59.557 59.557 28.402 31.155 RESID 75 (H): H 8.830 8.830 8.624 0.206 RESID 76 (G): N 116.469 116.469 116.328 0.141 RESID 76 (G): CA 72.789 72.789 44.805 27.984 RESID 76 (G): H 8.767 8.767 9.265 -0.498 RESID 77 (D): N 121.741 121.741 121.108 0.633 RESID 77 (D): HA 4.647 4.647 4.995 -0.348 RESID 77 (D): CA 55.530 55.530 53.669 1.861 RESID 77 (D): CB 69.992 69.992 41.975 28.017 RESID 77 (D): H 8.130 8.130 8.267 -0.137 RESID 78 (R): N 117.852 117.852 117.219 0.633 RESID 78 (R): HA 5.336 5.336 4.796 0.540 RESID 78 (R): CA 54.360 54.360 54.832 -0.472 RESID 78 (R): CB 60.210 60.210 33.006 27.204 RESID 78 (R): H 8.349 8.349 8.391 -0.042 RESID 79 (I): N 119.389 119.389 115.881 3.508 RESID 79 (I): HA 5.252 5.252 5.278 -0.026 RESID 79 (I): CA 59.321 59.321 59.553 -0.233 RESID 79 (I): CB 68.710 68.710 41.883 26.827 RESID 79 (I): H 9.002 9.002 8.124 0.878 RESID 80 (T): N 116.678 116.678 117.581 -0.903 RESID 80 (T): HA 5.363 5.363 4.852 0.511 RESID 80 (T): CA 59.609 59.609 61.859 -2.250 RESID 80 (T): CB 71.177 71.177 71.461 -0.284 RESID 80 (T): H 9.009 9.009 8.521 0.488 RESID 81 (I): N 122.867 122.867 125.634 -2.767 RESID 81 (I): HA 4.789 4.789 4.577 0.212 RESID 81 (I): CA 58.354 58.354 57.904 0.450 RESID 81 (I): CB 66.894 66.894 39.841 27.053 RESID 81 (I): H 8.828 8.828 9.041 -0.213 RESID 82 (E): N 117.213 117.213 122.706 -5.493 RESID 82 (E): HA 4.294 4.294 4.818 -0.524 RESID 82 (E): CA 54.121 54.121 54.415 -0.294 RESID 82 (E): CB 59.198 59.198 32.406 26.792 RESID 82 (E): H 9.050 9.050 8.083 0.967 RESID 83 (I): N 125.378 125.378 128.680 -3.302 RESID 83 (I): HA 4.178 4.178 4.250 -0.072 RESID 83 (I): CA 61.483 61.483 62.698 -1.215 RESID 83 (I): CB 65.926 65.926 37.120 28.805 RESID 83 (I): H 7.896 7.896 8.233 -0.337 RESID 84 (L): N 119.825 119.825 128.401 -8.576 RESID 84 (L): HA 4.234 4.234 4.436 -0.202 RESID 84 (L): CA 54.850 54.850 54.027 0.823 RESID 84 (L): CB 70.354 70.354 42.588 27.766 RESID 84 (L): H 9.019 9.019 8.175 0.844 RESID 85 (K): N 119.072 119.072 120.773 -1.701 RESID 85 (K): HA 4.230 4.230 4.419 -0.189 RESID 85 (K): CA 56.306 56.306 55.846 0.460 RESID 85 (K): CB 61.105 61.105 32.241 28.864 RESID 85 (K): H 8.176 8.176 8.350 -0.174 N HA C CA CB H RESID 8 (K): 3.455 0.682 ----- 0.343 28.487 0.438 RESID 9 (K): 4.938 0.131 ----- 0.793 26.984 3.745 RESID 10 (I): 0.052 -0.117 ----- -1.069 25.990 0.283 RESID 11 (R): 4.500 0.093 ----- 0.723 27.197 0.250 RESID 12 (I): 2.130 0.191 ----- -0.236 25.308 -0.095 RESID 13 (T): -0.851 0.139 ----- -0.847 0.498 0.096 RESID 14 (T): 6.094 0.323 ----- 0.121 0.034 -0.565 RESID 15 (N): -7.460 0.367 ----- -1.540 27.695 -0.401 RESID 16 (D): -3.680 0.237 ----- -2.416 26.904 0.131 RESID 17 (G): 11.020 ----- ----- 29.106 ----- -0.640 RESID 18 (R): 1.599 -0.190 ----- 1.577 28.306 -0.733 RESID 19 (Q): -2.176 0.319 ----- -0.309 28.242 -0.080 RESID 20 (S): 0.519 -0.007 ----- -0.803 0.134 -0.239 RESID 21 (M): 2.631 -0.086 ----- -0.170 25.759 0.366 RESID 22 (V): 10.910 -0.464 ----- 0.714 28.502 0.172 RESID 23 (T): 4.316 0.269 ----- 1.865 0.907 0.150 RESID 24 (L): -8.521 0.695 ----- -3.620 29.668 1.383 RESID 25 (K): -4.788 0.462 ----- -1.076 28.578 0.774 RESID 26 (S): ----- -0.202 ----- -0.021 -0.963 ----- RESID 27 (S): ----- -0.303 ----- -0.115 1.160 ----- RESID 28 (T): -0.894 -0.092 ----- 2.782 0.485 -0.014 RESID 29 (T): -1.965 0.264 ----- 0.041 2.039 0.391 RESID 30 (F): -0.901 -0.302 ----- 0.929 28.722 0.700 RESID 31 (F): 0.701 0.323 ----- -1.106 28.873 1.113 RESID 32 (E): 0.577 -0.022 ----- -0.692 28.932 -0.626 RESID 33 (L): 1.979 -0.217 ----- 0.926 27.299 0.351 RESID 34 (Q): -0.079 0.541 ----- 0.849 29.605 -0.271 RESID 35 (E): 2.741 -0.208 ----- 1.535 27.826 0.424 RESID 36 (S): 2.189 -0.051 ----- 0.736 -0.938 0.470 RESID 37 (I): 1.463 -0.410 ----- 0.336 28.422 0.207 RESID 38 (A): 3.252 -0.515 ----- 1.534 56.002 0.592 RESID 39 (R): 0.826 -0.268 ----- 0.993 27.854 0.204 RESID 40 (E): -1.043 -0.231 ----- -0.666 27.655 -0.027 RESID 41 (F): 8.048 0.182 ----- -0.497 28.064 0.018 RESID 42 (N): -0.645 -0.236 ----- 1.458 26.068 -0.458 RESID 43 (I): -4.771 -0.009 ----- -0.200 28.284 -1.522 RESID 44 (P): ----- -0.204 ----- -0.359 28.215 ----- RESID 45 (P): ----- -0.404 ----- 1.457 28.402 ----- RESID 46 (Y): 8.242 -0.251 ----- 1.209 27.083 -0.642 RESID 47 (L): 1.780 0.038 ----- -0.447 26.453 0.281 RESID 48 (Q): -2.585 -0.547 ----- 1.585 28.076 -0.702 RESID 49 (C): -0.889 -0.082 ----- 1.612 26.554 -0.211 RESID 50 (I): -9.587 0.114 ----- -0.510 28.407 0.728 RESID 51 (R): 3.970 0.500 ----- -0.471 27.810 0.818 RESID 52 (Y): 0.028 0.223 ----- -0.326 29.137 1.049 RESID 53 (G): 11.878 ----- ----- 27.074 ----- -0.182 RESID 54 (F): -4.510 -0.657 ----- 2.409 30.436 -0.256 RESID 55 (P): ----- -0.367 ----- 0.603 29.709 ----- RESID 56 (P): ----- -0.608 ----- 0.653 27.834 ----- RESID 57 (K): -0.301 0.141 ----- -0.324 29.730 0.451 RESID 58 (E): -0.204 0.124 ----- 1.910 29.094 0.012 RESID 59 (L): -8.481 0.298 ----- -1.510 28.512 0.989 RESID 60 (M): 3.274 0.170 ----- -0.111 27.920 0.523 RESID 61 (P): ----- -1.040 ----- -1.312 27.789 ----- RESID 62 (P): ----- -0.164 ----- -0.560 27.489 ----- RESID 63 (Q): 4.121 -0.461 ----- 0.092 26.263 -0.017 RESID 64 (A): 0.932 0.094 ----- -0.058 56.609 -0.207 RESID 65 (G): 13.362 ----- ----- 28.248 ----- 0.801 RESID 66 (M): -0.516 0.062 ----- -0.775 25.769 0.029 RESID 67 (E): 0.547 -0.376 ----- 2.460 26.514 1.826 RESID 68 (K): -1.181 0.217 ----- -1.628 27.185 0.199 RESID 69 (E): 2.788 -0.276 ----- 1.470 27.820 -0.314 RESID 70 (P): ----- -0.131 ----- -0.420 27.350 ----- RESID 71 (V): 3.609 0.317 ----- -1.729 29.101 0.137 RESID 72 (P): ----- 0.307 ----- -0.424 25.744 ----- RESID 73 (L): 1.303 -0.182 ----- -0.558 29.613 -0.229 RESID 74 (Q): 3.620 -0.020 ----- -0.561 27.001 0.857 RESID 75 (H): -1.776 -0.127 ----- 0.775 31.155 0.206 RESID 76 (G): 0.141 ----- ----- 27.984 ----- -0.498 RESID 77 (D): 0.633 -0.348 ----- 1.861 28.017 -0.137 RESID 78 (R): 0.633 0.540 ----- -0.472 27.204 -0.042 RESID 79 (I): 3.508 -0.026 ----- -0.233 26.827 0.878 RESID 80 (T): -0.903 0.511 ----- -2.250 -0.284 0.488 RESID 81 (I): -2.767 0.212 ----- 0.450 27.053 -0.213 RESID 82 (E): -5.493 -0.524 ----- -0.294 26.792 0.967 RESID 83 (I): -3.302 -0.072 ----- -1.215 28.805 -0.337 RESID 84 (L): -8.576 -0.202 ----- 0.823 27.766 0.844 RESID 85 (K): -1.701 -0.189 ----- 0.460 28.864 -0.174 DATA CS_STAT_INFO N RMS: 4.627 ppm Count: 69 Average Difference: -0.650 +/- 4.615 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 83 Average Difference: 0.002 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.431 ppm Count: 79 Average Difference: -1.507 +/- 6.292 ppm DATA CS_STAT_INFO CB RMS: 27.196 ppm Count: 75 Average Difference: -24.976 +/- 10.833 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 69 Average Difference: -0.204 +/- 0.714 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 118.789 1.449 RESID 7 (E): HA 4.578 4.578 4.880 -0.302 RESID 7 (E): CA 55.704 55.704 55.620 0.084 RESID 7 (E): CB 59.736 59.736 31.372 28.364 RESID 7 (E): H 7.976 7.976 8.507 -0.531 RESID 8 (K): N 120.431 120.431 118.439 1.992 RESID 8 (K): HA 4.830 4.830 4.237 0.593 RESID 8 (K): CA 54.660 54.660 54.732 -0.072 RESID 8 (K): CB 63.562 63.562 34.726 28.836 RESID 8 (K): H 8.707 8.707 8.306 0.401 RESID 9 (K): N 126.665 126.665 123.272 3.393 RESID 9 (K): HA 5.170 5.170 4.931 0.239 RESID 9 (K): CA 55.514 55.514 54.738 0.776 RESID 9 (K): CB 61.898 61.898 34.486 27.412 RESID 9 (K): H 10.629 10.629 6.640 3.989 RESID 10 (I): N 123.016 123.016 122.399 0.617 RESID 10 (I): HA 4.723 4.723 4.639 0.084 RESID 10 (I): CA 58.140 58.140 59.276 -1.136 RESID 10 (I): CB 68.558 68.558 42.564 25.994 RESID 10 (I): H 8.828 8.828 8.479 0.349 RESID 11 (R): N 125.651 125.651 121.018 4.633 RESID 11 (R): HA 4.861 4.861 4.742 0.119 RESID 11 (R): CA 55.788 55.788 55.087 0.701 RESID 11 (R): CB 60.330 60.330 33.059 27.271 RESID 11 (R): H 8.446 8.446 8.062 0.384 RESID 12 (I): N 123.974 123.974 121.500 2.474 RESID 12 (I): HA 4.866 4.866 4.799 0.067 RESID 12 (I): CA 60.430 60.430 60.760 -0.330 RESID 12 (I): CB 68.105 68.105 42.866 25.239 RESID 12 (I): H 8.890 8.890 8.815 0.075 RESID 13 (T): N 119.889 119.889 120.847 -0.958 RESID 13 (T): HA 5.386 5.386 5.231 0.155 RESID 13 (T): CA 60.384 60.384 61.535 -1.151 RESID 13 (T): CB 71.410 71.410 71.146 0.264 RESID 13 (T): H 8.214 8.214 8.309 -0.095 RESID 14 (T): N 125.798 125.798 119.169 6.629 RESID 14 (T): HA 5.287 5.287 5.021 0.266 RESID 14 (T): CA 59.790 59.790 59.042 0.748 RESID 14 (T): CB 70.925 70.925 70.828 0.098 RESID 14 (T): H 8.734 8.734 9.284 -0.550 RESID 15 (N): N 117.883 117.883 125.167 -7.284 RESID 15 (N): HA 4.708 4.708 4.340 0.368 RESID 15 (N): CA 54.199 54.199 55.668 -1.469 RESID 15 (N): CB 65.393 65.393 37.680 27.713 RESID 15 (N): H 8.566 8.566 9.163 -0.597 RESID 16 (D): N 116.156 116.156 119.661 -3.505 RESID 16 (D): HA 4.724 4.724 4.541 0.183 RESID 16 (D): CA 52.653 52.653 55.311 -2.658 RESID 16 (D): CB 68.439 68.439 41.224 27.215 RESID 16 (D): H 7.857 7.857 7.691 0.166 RESID 17 (G): N 118.313 118.313 105.691 12.622 RESID 17 (G): CA 73.920 73.920 44.800 29.120 RESID 17 (G): H 7.651 7.651 8.219 -0.568 RESID 18 (R): N 119.707 119.707 118.114 1.593 RESID 18 (R): HA 4.627 4.627 4.812 -0.185 RESID 18 (R): CA 55.843 55.843 54.277 1.566 RESID 18 (R): CB 61.281 61.281 32.980 28.301 RESID 18 (R): H 7.383 7.383 8.093 -0.710 RESID 19 (Q): N 117.857 117.857 119.707 -1.850 RESID 19 (Q): HA 5.714 5.714 5.379 0.335 RESID 19 (Q): CA 54.693 54.693 54.958 -0.265 RESID 19 (Q): CB 60.945 60.945 32.893 28.052 RESID 19 (Q): H 8.571 8.571 8.662 -0.091 RESID 20 (S): N 116.086 116.086 115.293 0.793 RESID 20 (S): HA 4.600 4.600 4.627 -0.027 RESID 20 (S): CA 57.217 57.217 57.688 -0.471 RESID 20 (S): CB 65.892 65.892 66.084 -0.192 RESID 20 (S): H 9.086 9.086 9.239 -0.153 RESID 21 (M): N 122.645 122.645 120.030 2.615 RESID 21 (M): HA 5.366 5.366 5.420 -0.054 RESID 21 (M): CA 54.020 54.020 54.263 -0.243 RESID 21 (M): CB 61.689 61.689 35.772 25.917 RESID 21 (M): H 8.476 8.476 8.182 0.294 RESID 22 (V): N 121.894 121.894 110.601 11.293 RESID 22 (V): HA 4.452 4.452 4.690 -0.238 RESID 22 (V): CA 60.203 60.203 59.611 0.591 RESID 22 (V): CB 63.106 63.106 35.107 27.999 RESID 22 (V): H 8.910 8.910 8.633 0.277 RESID 23 (T): N 120.969 120.969 116.073 4.896 RESID 23 (T): HA 4.716 4.716 4.418 0.298 RESID 23 (T): CA 62.179 62.179 60.335 1.844 RESID 23 (T): CB 69.100 69.100 68.151 0.949 RESID 23 (T): H 8.595 8.595 8.394 0.201 RESID 24 (L): N 116.072 116.072 124.595 -8.523 RESID 24 (L): HA 4.657 4.657 3.967 0.690 RESID 24 (L): CA 52.819 52.819 56.269 -3.450 RESID 24 (L): CB 71.796 71.796 42.051 29.745 RESID 24 (L): H 9.293 9.293 7.931 1.362 RESID 25 (K): N 119.011 119.011 124.147 -5.136 RESID 25 (K): HA 4.684 4.684 4.160 0.524 RESID 25 (K): CA 55.578 55.578 57.315 -1.737 RESID 25 (K): CB 61.903 61.903 33.302 28.601 RESID 25 (K): H 8.465 8.465 7.747 0.718 RESID 26 (S): HA 3.938 3.938 4.184 -0.246 RESID 26 (S): CA 62.044 62.044 61.463 0.581 RESID 26 (S): CB 62.438 62.438 63.159 -0.721 RESID 27 (S): HA 4.361 4.361 4.505 -0.144 RESID 27 (S): CA 57.663 57.663 57.150 0.513 RESID 27 (S): CB 63.870 63.870 62.413 1.457 RESID 28 (T): N 119.981 119.981 119.784 0.197 RESID 28 (T): HA 4.322 4.322 4.783 -0.461 RESID 28 (T): CA 65.387 65.387 62.233 3.155 RESID 28 (T): CB 70.104 70.104 69.601 0.503 RESID 28 (T): H 7.452 7.452 7.535 -0.083 RESID 29 (T): N 120.236 120.236 121.834 -1.598 RESID 29 (T): HA 4.691 4.691 4.695 -0.004 RESID 29 (T): CA 60.453 60.453 60.367 0.086 RESID 29 (T): CB 72.361 72.361 70.441 1.921 RESID 29 (T): H 8.663 8.663 8.109 0.554 RESID 30 (F): N 122.822 122.822 123.000 -0.178 RESID 30 (F): HA 3.714 3.714 4.034 -0.320 RESID 30 (F): CA 63.065 63.065 62.089 0.976 RESID 30 (F): CB 67.562 67.562 38.882 28.680 RESID 30 (F): H 9.725 9.725 9.009 0.716 RESID 31 (F): N 117.555 117.555 116.765 0.790 RESID 31 (F): HA 4.360 4.360 4.050 0.310 RESID 31 (F): CA 60.479 60.479 61.257 -0.778 RESID 31 (F): CB 66.849 66.849 38.023 28.826 RESID 31 (F): H 8.315 8.315 7.347 0.968 RESID 32 (E): N 119.405 119.405 118.821 0.584 RESID 32 (E): HA 3.960 3.960 3.972 -0.012 RESID 32 (E): CA 58.855 58.855 59.271 -0.416 RESID 32 (E): CB 58.480 58.480 29.518 28.962 RESID 32 (E): H 7.649 7.649 8.222 -0.573 RESID 33 (L): N 123.618 123.618 121.066 2.552 RESID 33 (L): HA 3.896 3.896 4.041 -0.145 RESID 33 (L): CA 58.128 58.128 57.701 0.427 RESID 33 (L): CB 69.053 69.053 41.592 27.461 RESID 33 (L): H 8.554 8.554 8.151 0.403 RESID 34 (Q): N 116.546 116.546 116.921 -0.375 RESID 34 (Q): HA 4.260 4.260 3.747 0.513 RESID 34 (Q): CA 59.962 59.962 59.172 0.790 RESID 34 (Q): CB 57.616 57.616 28.080 29.536 RESID 34 (Q): H 8.039 8.039 8.207 -0.168 RESID 35 (E): N 120.490 120.490 118.852 1.638 RESID 35 (E): HA 3.933 3.933 4.059 -0.126 RESID 35 (E): CA 59.440 59.440 58.479 0.961 RESID 35 (E): CB 57.435 57.435 29.397 28.038 RESID 35 (E): H 7.987 7.987 7.800 0.187 RESID 36 (S): N 117.702 117.702 116.210 1.492 RESID 36 (S): HA 4.143 4.143 4.174 -0.031 RESID 36 (S): CA 62.557 62.557 61.886 0.671 RESID 36 (S): CB 62.630 62.630 63.336 -0.706 RESID 36 (S): H 8.095 8.095 7.403 0.692 RESID 37 (I): N 122.697 122.697 121.388 1.309 RESID 37 (I): HA 3.432 3.432 3.842 -0.410 RESID 37 (I): CA 65.580 65.580 65.343 0.237 RESID 37 (I): CB 65.935 65.935 37.669 28.265 RESID 37 (I): H 8.164 8.164 7.788 0.376 RESID 38 (A): N 123.583 123.583 120.391 3.192 RESID 38 (A): HA 3.998 3.998 4.517 -0.519 RESID 38 (A): CA 55.877 55.877 54.361 1.516 RESID 38 (A): CB 74.478 74.478 18.477 56.001 RESID 38 (A): H 8.263 8.263 7.671 0.592 RESID 39 (R): N 118.128 118.128 116.568 1.560 RESID 39 (R): HA 3.993 3.993 4.257 -0.264 RESID 39 (R): CA 58.852 58.852 57.879 0.973 RESID 39 (R): CB 58.363 58.363 30.351 28.012 RESID 39 (R): H 8.006 8.006 7.779 0.227 RESID 40 (E): N 117.131 117.131 117.982 -0.851 RESID 40 (E): HA 3.883 3.883 4.132 -0.249 RESID 40 (E): CA 57.989 57.989 58.456 -0.467 RESID 40 (E): CB 57.917 57.917 30.117 27.800 RESID 40 (E): H 7.773 7.773 7.843 -0.070 RESID 41 (F): N 122.915 122.915 116.381 6.534 RESID 41 (F): HA 4.847 4.847 4.718 0.129 RESID 41 (F): CA 56.120 56.120 56.340 -0.220 RESID 41 (F): CB 69.756 69.756 41.764 27.992 RESID 41 (F): H 8.086 8.086 8.166 -0.080 RESID 42 (N): N 118.354 118.354 118.848 -0.494 RESID 42 (N): HA 4.602 4.602 4.867 -0.265 RESID 42 (N): CA 54.314 54.314 52.755 1.559 RESID 42 (N): CB 64.807 64.807 38.833 25.974 RESID 42 (N): H 8.185 8.185 8.604 -0.419 RESID 43 (I): N 116.621 116.621 121.340 -4.719 RESID 43 (I): HA 4.547 4.547 4.485 0.062 RESID 43 (I): CA 57.400 57.400 57.489 -0.089 RESID 43 (I): CB 69.214 69.214 41.212 28.002 RESID 43 (I): H 6.172 6.172 7.881 -1.709 RESID 44 (P): HA 4.562 4.562 4.745 -0.183 RESID 44 (P): CA 61.300 61.300 61.611 -0.311 RESID 44 (P): CB 59.576 59.576 31.252 28.324 RESID 45 (P): HA 3.881 3.881 4.280 -0.399 RESID 45 (P): CA 66.607 66.607 65.135 1.472 RESID 45 (P): CB 60.209 60.209 31.794 28.415 RESID 46 (Y): N 121.669 121.669 113.086 8.583 RESID 46 (Y): HA 4.518 4.518 4.779 -0.261 RESID 46 (Y): CA 58.329 58.329 57.128 1.201 RESID 46 (Y): CB 64.336 64.336 37.140 27.196 RESID 46 (Y): H 7.150 7.150 7.697 -0.547 RESID 47 (L): N 119.536 119.536 117.798 1.738 RESID 47 (L): HA 4.477 4.477 4.471 0.006 RESID 47 (L): CA 53.606 53.606 54.067 -0.461 RESID 47 (L): CB 69.736 69.736 43.499 26.237 RESID 47 (L): H 7.476 7.476 7.214 0.262 RESID 48 (Q): N 116.917 116.917 119.318 -2.401 RESID 48 (Q): HA 3.927 3.927 4.483 -0.556 RESID 48 (Q): CA 56.199 56.199 54.775 1.424 RESID 48 (Q): CB 57.871 57.871 30.001 27.870 RESID 48 (Q): H 7.189 7.189 7.874 -0.685 RESID 49 (C): N 124.585 124.585 125.242 -0.657 RESID 49 (C): HA 4.655 4.655 4.751 -0.096 RESID 49 (C): CA 58.688 58.688 57.100 1.588 RESID 49 (C): CB 54.747 54.747 27.685 27.062 RESID 49 (C): H 8.148 8.148 8.377 -0.229 RESID 50 (I): N 119.534 119.534 129.636 -10.102 RESID 50 (I): HA 4.552 4.552 4.528 0.024 RESID 50 (I): CA 61.500 61.500 61.983 -0.483 RESID 50 (I): CB 67.671 67.671 39.241 28.430 RESID 50 (I): H 9.335 9.335 8.557 0.778 RESID 51 (R): N 125.219 125.219 121.704 3.515 RESID 51 (R): HA 5.577 5.577 5.128 0.449 RESID 51 (R): CA 54.366 54.366 54.703 -0.337 RESID 51 (R): CB 61.991 61.991 34.083 27.908 RESID 51 (R): H 9.063 9.063 8.436 0.627 RESID 52 (Y): N 118.759 118.759 119.984 -1.225 RESID 52 (Y): HA 5.254 5.254 5.084 0.170 RESID 52 (Y): CA 55.643 55.643 55.574 0.069 RESID 52 (Y): CB 70.577 70.577 41.292 29.285 RESID 52 (Y): H 9.272 9.272 7.872 1.400 RESID 53 (G): N 119.226 119.226 107.220 12.006 RESID 53 (G): CA 72.154 72.154 44.933 27.221 RESID 53 (G): H 8.597 8.597 8.767 -0.170 RESID 54 (F): N 116.392 116.392 120.569 -4.177 RESID 54 (F): HA 4.270 4.270 4.959 -0.689 RESID 54 (F): CA 56.337 56.337 53.981 2.356 RESID 54 (F): CB 70.011 70.011 39.529 30.482 RESID 54 (F): H 7.940 7.940 8.215 -0.275 RESID 55 (P): HA 3.885 3.885 4.210 -0.325 RESID 55 (P): CA 61.713 61.713 61.232 0.481 RESID 55 (P): CB 60.375 60.375 30.904 29.471 RESID 56 (P): HA 4.021 4.021 4.740 -0.719 RESID 56 (P): CA 63.430 63.430 62.762 0.668 RESID 56 (P): CB 60.184 60.184 32.587 27.597 RESID 57 (K): N 123.833 123.833 123.596 0.237 RESID 57 (K): HA 4.475 4.475 4.350 0.125 RESID 57 (K): CA 54.175 54.175 55.099 -0.924 RESID 57 (K): CB 63.499 63.499 33.731 29.768 RESID 57 (K): H 8.704 8.704 8.407 0.297 RESID 58 (E): N 121.370 121.370 121.188 0.182 RESID 58 (E): HA 4.705 4.705 4.707 -0.002 RESID 58 (E): CA 56.777 56.777 54.634 2.143 RESID 58 (E): CB 58.628 58.628 30.119 28.509 RESID 58 (E): H 8.518 8.518 8.608 -0.090 RESID 59 (L): N 117.064 117.064 125.506 -8.442 RESID 59 (L): HA 4.542 4.542 4.209 0.333 RESID 59 (L): CA 54.187 54.187 55.659 -1.472 RESID 59 (L): CB 69.879 69.879 41.259 28.620 RESID 59 (L): H 9.009 9.009 8.134 0.875 RESID 60 (M): N 126.192 126.192 123.003 3.189 RESID 60 (M): HA 4.710 4.710 4.501 0.209 RESID 60 (M): CA 52.662 52.662 53.229 -0.567 RESID 60 (M): CB 59.471 59.471 31.550 27.921 RESID 60 (M): H 8.198 8.198 7.656 0.542 RESID 61 (P): HA 2.698 2.698 3.853 -1.155 RESID 61 (P): CA 60.248 60.248 61.426 -1.178 RESID 61 (P): CB 58.362 58.362 30.643 27.719 RESID 62 (P): HA 4.212 4.212 4.287 -0.075 RESID 62 (P): CA 61.914 61.914 62.480 -0.566 RESID 62 (P): CB 60.190 60.190 32.672 27.518 RESID 63 (Q): N 120.199 120.199 115.752 4.447 RESID 63 (Q): HA 4.097 4.097 4.537 -0.440 RESID 63 (Q): CA 55.051 55.051 54.938 0.112 RESID 63 (Q): CB 57.870 57.870 31.184 26.686 RESID 63 (Q): H 8.311 8.311 8.147 0.164 RESID 64 (A): N 123.595 123.595 122.263 1.332 RESID 64 (A): HA 4.207 4.207 4.133 0.074 RESID 64 (A): CA 53.853 53.853 54.350 -0.497 RESID 64 (A): CB 73.963 73.963 17.069 56.894 RESID 64 (A): H 8.334 8.334 8.597 -0.263 RESID 65 (G): N 125.164 125.164 111.491 13.673 RESID 65 (G): CA 73.464 73.464 45.335 28.129 RESID 65 (G): H 9.200 9.200 8.403 0.797 RESID 66 (M): N 119.677 119.677 119.983 -0.306 RESID 66 (M): HA 4.886 4.886 4.631 0.255 RESID 66 (M): CA 54.500 54.500 56.157 -1.657 RESID 66 (M): CB 59.677 59.677 34.235 25.442 RESID 66 (M): H 8.309 8.309 8.307 0.002 RESID 67 (E): N 119.772 119.772 120.724 -0.952 RESID 67 (E): HA 3.866 3.866 4.084 -0.218 RESID 67 (E): CA 60.893 60.893 59.049 1.844 RESID 67 (E): CB 56.684 56.684 29.589 27.095 RESID 67 (E): H 9.510 9.510 8.348 1.162 RESID 68 (K): N 116.591 116.591 116.220 0.371 RESID 68 (K): HA 4.499 4.499 4.538 -0.039 RESID 68 (K): CA 55.650 55.650 55.301 0.349 RESID 68 (K): CB 59.515 59.515 31.427 28.088 RESID 68 (K): H 8.573 8.573 8.223 0.350 RESID 69 (E): N 122.472 122.472 121.274 1.198 RESID 69 (E): HA 4.373 4.373 4.818 -0.445 RESID 69 (E): CA 54.660 54.660 53.199 1.461 RESID 69 (E): CB 57.464 57.464 32.275 25.189 RESID 69 (E): H 7.549 7.549 7.763 -0.214 RESID 70 (P): HA 4.380 4.380 4.505 -0.125 RESID 70 (P): CA 62.147 62.147 62.630 -0.483 RESID 70 (P): CB 60.027 60.027 32.681 27.346 RESID 71 (V): N 118.625 118.625 116.112 2.513 RESID 71 (V): HA 4.493 4.493 4.125 0.368 RESID 71 (V): CA 59.000 59.000 59.964 -0.964 RESID 71 (V): CB 59.909 59.909 30.729 29.180 RESID 71 (V): H 8.673 8.673 8.460 0.213 RESID 72 (P): HA 4.634 4.634 4.427 0.207 RESID 72 (P): CA 63.337 63.337 63.443 -0.106 RESID 72 (P): CB 56.945 56.945 31.524 25.421 RESID 73 (L): N 119.683 119.683 118.928 0.755 RESID 73 (L): HA 4.481 4.481 4.580 -0.099 RESID 73 (L): CA 53.367 53.367 53.829 -0.462 RESID 73 (L): CB 72.501 72.501 43.560 28.941 RESID 73 (L): H 7.165 7.165 7.381 -0.216 RESID 74 (Q): N 121.748 121.748 117.941 3.807 RESID 74 (Q): HA 4.525 4.525 4.605 -0.080 RESID 74 (Q): CA 53.399 53.399 53.334 0.065 RESID 74 (Q): CB 59.539 59.539 33.141 26.398 RESID 74 (Q): H 9.337 9.337 8.016 1.321 RESID 75 (H): N 119.038 119.038 120.435 -1.397 RESID 75 (H): HA 4.157 4.157 4.366 -0.209 RESID 75 (H): CA 59.038 59.038 58.490 0.548 RESID 75 (H): CB 59.557 59.557 28.575 30.982 RESID 75 (H): H 8.830 8.830 8.552 0.279 RESID 76 (G): N 116.469 116.469 115.218 1.251 RESID 76 (G): CA 72.789 72.789 44.862 27.927 RESID 76 (G): H 8.767 8.767 9.059 -0.292 RESID 77 (D): N 121.741 121.741 121.598 0.143 RESID 77 (D): HA 4.647 4.647 4.972 -0.325 RESID 77 (D): CA 55.530 55.530 53.558 1.972 RESID 77 (D): CB 69.992 69.992 42.529 27.463 RESID 77 (D): H 8.130 8.130 8.287 -0.157 RESID 78 (R): N 117.852 117.852 116.455 1.397 RESID 78 (R): HA 5.336 5.336 4.702 0.634 RESID 78 (R): CA 54.360 54.360 54.897 -0.537 RESID 78 (R): CB 60.210 60.210 32.881 27.329 RESID 78 (R): H 8.349 8.349 8.409 -0.061 RESID 79 (I): N 119.389 119.389 115.980 3.409 RESID 79 (I): HA 5.252 5.252 5.348 -0.096 RESID 79 (I): CA 59.321 59.321 59.656 -0.335 RESID 79 (I): CB 68.710 68.710 42.022 26.688 RESID 79 (I): H 9.002 9.002 8.309 0.693 RESID 80 (T): N 116.678 116.678 118.143 -1.465 RESID 80 (T): HA 5.363 5.363 5.052 0.311 RESID 80 (T): CA 59.609 59.609 61.633 -2.024 RESID 80 (T): CB 71.177 71.177 71.094 0.083 RESID 80 (T): H 9.009 9.009 8.599 0.410 RESID 81 (I): N 122.867 122.867 125.465 -2.598 RESID 81 (I): HA 4.789 4.789 4.650 0.139 RESID 81 (I): CA 58.354 58.354 57.750 0.604 RESID 81 (I): CB 66.894 66.894 40.164 26.730 RESID 81 (I): H 8.828 8.828 9.101 -0.273 RESID 82 (E): N 117.213 117.213 122.919 -5.706 RESID 82 (E): HA 4.294 4.294 4.829 -0.535 RESID 82 (E): CA 54.121 54.121 54.304 -0.184 RESID 82 (E): CB 59.198 59.198 32.360 26.838 RESID 82 (E): H 9.050 9.050 8.153 0.897 RESID 83 (I): N 125.378 125.378 128.543 -3.165 RESID 83 (I): HA 4.178 4.178 4.251 -0.073 RESID 83 (I): CA 61.483 61.483 62.666 -1.183 RESID 83 (I): CB 65.926 65.926 37.355 28.571 RESID 83 (I): H 7.896 7.896 8.407 -0.511 RESID 84 (L): N 119.825 119.825 129.155 -9.330 RESID 84 (L): HA 4.234 4.234 4.387 -0.153 RESID 84 (L): CA 54.850 54.850 54.128 0.722 RESID 84 (L): CB 70.354 70.354 42.688 27.666 RESID 84 (L): H 9.019 9.019 8.497 0.522 RESID 85 (K): N 119.072 119.072 121.684 -2.612 RESID 85 (K): HA 4.230 4.230 4.408 -0.178 RESID 85 (K): CA 56.306 56.306 55.875 0.431 RESID 85 (K): CB 61.105 61.105 31.926 29.179 RESID 85 (K): H 8.176 8.176 8.415 -0.239 N HA C CA CB H RESID 8 (K): 1.992 0.593 ----- -0.072 28.836 0.401 RESID 9 (K): 3.393 0.239 ----- 0.776 27.412 3.989 RESID 10 (I): 0.617 0.084 ----- -1.136 25.994 0.349 RESID 11 (R): 4.633 0.119 ----- 0.701 27.271 0.384 RESID 12 (I): 2.474 0.067 ----- -0.330 25.239 0.075 RESID 13 (T): -0.958 0.155 ----- -1.151 0.264 -0.095 RESID 14 (T): 6.629 0.266 ----- 0.748 0.098 -0.550 RESID 15 (N): -7.284 0.368 ----- -1.469 27.713 -0.597 RESID 16 (D): -3.505 0.183 ----- -2.658 27.215 0.166 RESID 17 (G): 12.622 ----- ----- 29.120 ----- -0.568 RESID 18 (R): 1.593 -0.185 ----- 1.566 28.301 -0.710 RESID 19 (Q): -1.850 0.335 ----- -0.265 28.052 -0.091 RESID 20 (S): 0.793 -0.027 ----- -0.471 -0.192 -0.153 RESID 21 (M): 2.615 -0.054 ----- -0.243 25.917 0.294 RESID 22 (V): 11.293 -0.238 ----- 0.591 27.999 0.277 RESID 23 (T): 4.896 0.298 ----- 1.844 0.949 0.201 RESID 24 (L): -8.523 0.690 ----- -3.450 29.745 1.362 RESID 25 (K): -5.136 0.524 ----- -1.737 28.601 0.718 RESID 26 (S): ----- -0.246 ----- 0.581 -0.721 ----- RESID 27 (S): ----- -0.144 ----- 0.513 1.457 ----- RESID 28 (T): 0.197 -0.461 ----- 3.155 0.503 -0.083 RESID 29 (T): -1.598 -0.004 ----- 0.086 1.921 0.554 RESID 30 (F): -0.178 -0.320 ----- 0.976 28.680 0.716 RESID 31 (F): 0.790 0.310 ----- -0.778 28.826 0.968 RESID 32 (E): 0.584 -0.012 ----- -0.416 28.962 -0.573 RESID 33 (L): 2.552 -0.145 ----- 0.427 27.461 0.403 RESID 34 (Q): -0.375 0.513 ----- 0.790 29.536 -0.168 RESID 35 (E): 1.638 -0.126 ----- 0.961 28.038 0.187 RESID 36 (S): 1.492 -0.031 ----- 0.671 -0.706 0.692 RESID 37 (I): 1.309 -0.410 ----- 0.237 28.265 0.376 RESID 38 (A): 3.192 -0.519 ----- 1.516 56.001 0.592 RESID 39 (R): 1.560 -0.264 ----- 0.973 28.012 0.227 RESID 40 (E): -0.851 -0.249 ----- -0.467 27.800 -0.070 RESID 41 (F): 6.534 0.129 ----- -0.220 27.992 -0.080 RESID 42 (N): -0.494 -0.265 ----- 1.559 25.974 -0.419 RESID 43 (I): -4.719 0.062 ----- -0.089 28.002 -1.709 RESID 44 (P): ----- -0.183 ----- -0.311 28.324 ----- RESID 45 (P): ----- -0.399 ----- 1.472 28.415 ----- RESID 46 (Y): 8.583 -0.261 ----- 1.201 27.196 -0.547 RESID 47 (L): 1.738 0.006 ----- -0.461 26.237 0.262 RESID 48 (Q): -2.401 -0.556 ----- 1.424 27.870 -0.685 RESID 49 (C): -0.657 -0.096 ----- 1.588 27.062 -0.229 RESID 50 (I): -10.102 0.024 ----- -0.483 28.430 0.778 RESID 51 (R): 3.515 0.449 ----- -0.337 27.908 0.627 RESID 52 (Y): -1.225 0.170 ----- 0.069 29.285 1.400 RESID 53 (G): 12.006 ----- ----- 27.221 ----- -0.170 RESID 54 (F): -4.177 -0.689 ----- 2.356 30.482 -0.275 RESID 55 (P): ----- -0.325 ----- 0.481 29.471 ----- RESID 56 (P): ----- -0.719 ----- 0.668 27.597 ----- RESID 57 (K): 0.237 0.125 ----- -0.924 29.768 0.297 RESID 58 (E): 0.182 -0.002 ----- 2.143 28.509 -0.090 RESID 59 (L): -8.442 0.333 ----- -1.472 28.620 0.875 RESID 60 (M): 3.189 0.209 ----- -0.567 27.921 0.542 RESID 61 (P): ----- -1.155 ----- -1.178 27.719 ----- RESID 62 (P): ----- -0.075 ----- -0.566 27.518 ----- RESID 63 (Q): 4.447 -0.440 ----- 0.112 26.686 0.164 RESID 64 (A): 1.332 0.074 ----- -0.497 56.894 -0.263 RESID 65 (G): 13.673 ----- ----- 28.129 ----- 0.797 RESID 66 (M): -0.306 0.255 ----- -1.657 25.442 0.002 RESID 67 (E): -0.952 -0.218 ----- 1.844 27.095 1.162 RESID 68 (K): 0.371 -0.039 ----- 0.349 28.088 0.350 RESID 69 (E): 1.198 -0.445 ----- 1.461 25.189 -0.214 RESID 70 (P): ----- -0.125 ----- -0.483 27.346 ----- RESID 71 (V): 2.513 0.368 ----- -0.964 29.180 0.213 RESID 72 (P): ----- 0.207 ----- -0.106 25.421 ----- RESID 73 (L): 0.755 -0.099 ----- -0.462 28.941 -0.216 RESID 74 (Q): 3.807 -0.080 ----- 0.065 26.398 1.321 RESID 75 (H): -1.397 -0.209 ----- 0.548 30.982 0.279 RESID 76 (G): 1.251 ----- ----- 27.927 ----- -0.292 RESID 77 (D): 0.143 -0.325 ----- 1.972 27.463 -0.157 RESID 78 (R): 1.397 0.634 ----- -0.537 27.329 -0.061 RESID 79 (I): 3.409 -0.096 ----- -0.335 26.688 0.693 RESID 80 (T): -1.465 0.311 ----- -2.024 0.083 0.410 RESID 81 (I): -2.598 0.139 ----- 0.604 26.730 -0.273 RESID 82 (E): -5.706 -0.535 ----- -0.184 26.838 0.897 RESID 83 (I): -3.165 -0.073 ----- -1.183 28.571 -0.511 RESID 84 (L): -9.330 -0.153 ----- 0.722 27.666 0.522 RESID 85 (K): -2.612 -0.178 ----- 0.431 29.179 -0.239 DATA CS_STAT_INFO N RMS: 4.680 ppm Count: 69 Average Difference: -0.704 +/- 4.661 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 83 Average Difference: 0.014 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.425 ppm Count: 79 Average Difference: -1.531 +/- 6.280 ppm DATA CS_STAT_INFO CB RMS: 27.153 ppm Count: 75 Average Difference: -24.938 +/- 10.814 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 69 Average Difference: -0.202 +/- 0.727 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 118.651 1.587 RESID 7 (E): HA 4.578 4.578 4.927 -0.349 RESID 7 (E): CA 55.704 55.704 55.677 0.027 RESID 7 (E): CB 59.736 59.736 31.969 27.767 RESID 7 (E): H 7.976 7.976 8.490 -0.514 RESID 8 (K): N 120.431 120.431 118.257 2.174 RESID 8 (K): HA 4.830 4.830 4.023 0.807 RESID 8 (K): CA 54.660 54.660 54.576 0.084 RESID 8 (K): CB 63.562 63.562 34.982 28.580 RESID 8 (K): H 8.707 8.707 8.161 0.546 RESID 9 (K): N 126.665 126.665 122.376 4.289 RESID 9 (K): HA 5.170 5.170 4.966 0.204 RESID 9 (K): CA 55.514 55.514 54.856 0.658 RESID 9 (K): CB 61.898 61.898 34.641 27.257 RESID 9 (K): H 10.629 10.629 6.884 3.745 RESID 10 (I): N 123.016 123.016 123.171 -0.155 RESID 10 (I): HA 4.723 4.723 4.809 -0.086 RESID 10 (I): CA 58.140 58.140 59.189 -1.049 RESID 10 (I): CB 68.558 68.558 42.519 26.039 RESID 10 (I): H 8.828 8.828 8.602 0.226 RESID 11 (R): N 125.651 125.651 120.969 4.682 RESID 11 (R): HA 4.861 4.861 4.735 0.126 RESID 11 (R): CA 55.788 55.788 55.003 0.785 RESID 11 (R): CB 60.330 60.330 33.155 27.175 RESID 11 (R): H 8.446 8.446 8.132 0.314 RESID 12 (I): N 123.974 123.974 121.461 2.513 RESID 12 (I): HA 4.866 4.866 4.765 0.101 RESID 12 (I): CA 60.430 60.430 60.728 -0.298 RESID 12 (I): CB 68.105 68.105 42.847 25.258 RESID 12 (I): H 8.890 8.890 8.698 0.192 RESID 13 (T): N 119.889 119.889 120.522 -0.633 RESID 13 (T): HA 5.386 5.386 5.295 0.091 RESID 13 (T): CA 60.384 60.384 61.455 -1.071 RESID 13 (T): CB 71.410 71.410 71.274 0.136 RESID 13 (T): H 8.214 8.214 8.286 -0.072 RESID 14 (T): N 125.798 125.798 119.289 6.509 RESID 14 (T): HA 5.287 5.287 5.014 0.273 RESID 14 (T): CA 59.790 59.790 59.078 0.712 RESID 14 (T): CB 70.925 70.925 70.862 0.062 RESID 14 (T): H 8.734 8.734 9.286 -0.552 RESID 15 (N): N 117.883 117.883 125.211 -7.328 RESID 15 (N): HA 4.708 4.708 4.316 0.392 RESID 15 (N): CA 54.199 54.199 55.641 -1.442 RESID 15 (N): CB 65.393 65.393 37.826 27.567 RESID 15 (N): H 8.566 8.566 9.005 -0.439 RESID 16 (D): N 116.156 116.156 119.572 -3.416 RESID 16 (D): HA 4.724 4.724 4.532 0.192 RESID 16 (D): CA 52.653 52.653 55.483 -2.830 RESID 16 (D): CB 68.439 68.439 41.288 27.151 RESID 16 (D): H 7.857 7.857 7.692 0.165 RESID 17 (G): N 118.313 118.313 105.525 12.788 RESID 17 (G): CA 73.920 73.920 44.764 29.156 RESID 17 (G): H 7.651 7.651 8.218 -0.567 RESID 18 (R): N 119.707 119.707 117.995 1.712 RESID 18 (R): HA 4.627 4.627 4.845 -0.218 RESID 18 (R): CA 55.843 55.843 54.225 1.618 RESID 18 (R): CB 61.281 61.281 32.921 28.360 RESID 18 (R): H 7.383 7.383 8.099 -0.716 RESID 19 (Q): N 117.857 117.857 120.226 -2.369 RESID 19 (Q): HA 5.714 5.714 5.422 0.292 RESID 19 (Q): CA 54.693 54.693 54.651 0.042 RESID 19 (Q): CB 60.945 60.945 32.197 28.748 RESID 19 (Q): H 8.571 8.571 8.582 -0.011 RESID 20 (S): N 116.086 116.086 115.187 0.899 RESID 20 (S): HA 4.600 4.600 4.629 -0.029 RESID 20 (S): CA 57.217 57.217 57.559 -0.342 RESID 20 (S): CB 65.892 65.892 64.275 1.617 RESID 20 (S): H 9.086 9.086 9.292 -0.206 RESID 21 (M): N 122.645 122.645 121.501 1.144 RESID 21 (M): HA 5.366 5.366 5.366 0.000 RESID 21 (M): CA 54.020 54.020 54.263 -0.243 RESID 21 (M): CB 61.689 61.689 35.543 26.146 RESID 21 (M): H 8.476 8.476 8.229 0.247 RESID 22 (V): N 121.894 121.894 110.738 11.156 RESID 22 (V): HA 4.452 4.452 4.735 -0.283 RESID 22 (V): CA 60.203 60.203 59.436 0.767 RESID 22 (V): CB 63.106 63.106 35.502 27.604 RESID 22 (V): H 8.910 8.910 8.696 0.214 RESID 23 (T): N 120.969 120.969 115.992 4.977 RESID 23 (T): HA 4.716 4.716 4.432 0.284 RESID 23 (T): CA 62.179 62.179 60.319 1.860 RESID 23 (T): CB 69.100 69.100 68.306 0.794 RESID 23 (T): H 8.595 8.595 8.468 0.127 RESID 24 (L): N 116.072 116.072 123.525 -7.453 RESID 24 (L): HA 4.657 4.657 3.970 0.687 RESID 24 (L): CA 52.819 52.819 56.230 -3.411 RESID 24 (L): CB 71.796 71.796 42.302 29.494 RESID 24 (L): H 9.293 9.293 7.883 1.410 RESID 25 (K): N 119.011 119.011 125.092 -6.081 RESID 25 (K): HA 4.684 4.684 4.268 0.416 RESID 25 (K): CA 55.578 55.578 56.348 -0.770 RESID 25 (K): CB 61.903 61.903 33.334 28.569 RESID 25 (K): H 8.465 8.465 7.912 0.553 RESID 26 (S): HA 3.938 3.938 4.183 -0.245 RESID 26 (S): CA 62.044 62.044 61.210 0.834 RESID 26 (S): CB 62.438 62.438 63.244 -0.806 RESID 27 (S): HA 4.361 4.361 4.569 -0.208 RESID 27 (S): CA 57.663 57.663 57.782 -0.119 RESID 27 (S): CB 63.870 63.870 62.841 1.029 RESID 28 (T): N 119.981 119.981 120.544 -0.563 RESID 28 (T): HA 4.322 4.322 4.709 -0.387 RESID 28 (T): CA 65.387 65.387 63.256 2.131 RESID 28 (T): CB 70.104 70.104 69.272 0.832 RESID 28 (T): H 7.452 7.452 7.847 -0.395 RESID 29 (T): N 120.236 120.236 122.423 -2.187 RESID 29 (T): HA 4.691 4.691 4.358 0.333 RESID 29 (T): CA 60.453 60.453 60.669 -0.216 RESID 29 (T): CB 72.361 72.361 70.181 2.180 RESID 29 (T): H 8.663 8.663 8.060 0.603 RESID 30 (F): N 122.822 122.822 124.037 -1.215 RESID 30 (F): HA 3.714 3.714 3.994 -0.280 RESID 30 (F): CA 63.065 63.065 61.982 1.083 RESID 30 (F): CB 67.562 67.562 38.839 28.723 RESID 30 (F): H 9.725 9.725 8.953 0.772 RESID 31 (F): N 117.555 117.555 116.556 0.999 RESID 31 (F): HA 4.360 4.360 4.070 0.290 RESID 31 (F): CA 60.479 60.479 61.091 -0.612 RESID 31 (F): CB 66.849 66.849 37.902 28.947 RESID 31 (F): H 8.315 8.315 6.990 1.325 RESID 32 (E): N 119.405 119.405 119.111 0.294 RESID 32 (E): HA 3.960 3.960 3.999 -0.039 RESID 32 (E): CA 58.855 58.855 59.225 -0.370 RESID 32 (E): CB 58.480 58.480 29.438 29.042 RESID 32 (E): H 7.649 7.649 7.950 -0.301 RESID 33 (L): N 123.618 123.618 121.065 2.553 RESID 33 (L): HA 3.896 3.896 4.026 -0.130 RESID 33 (L): CA 58.128 58.128 57.654 0.474 RESID 33 (L): CB 69.053 69.053 41.642 27.411 RESID 33 (L): H 8.554 8.554 8.139 0.415 RESID 34 (Q): N 116.546 116.546 116.492 0.054 RESID 34 (Q): HA 4.260 4.260 3.780 0.480 RESID 34 (Q): CA 59.962 59.962 58.993 0.969 RESID 34 (Q): CB 57.616 57.616 28.077 29.539 RESID 34 (Q): H 8.039 8.039 7.919 0.120 RESID 35 (E): N 120.490 120.490 117.706 2.784 RESID 35 (E): HA 3.933 3.933 4.162 -0.229 RESID 35 (E): CA 59.440 59.440 57.929 1.511 RESID 35 (E): CB 57.435 57.435 29.632 27.803 RESID 35 (E): H 7.987 7.987 7.536 0.451 RESID 36 (S): N 117.702 117.702 115.584 2.118 RESID 36 (S): HA 4.143 4.143 4.239 -0.096 RESID 36 (S): CA 62.557 62.557 61.589 0.968 RESID 36 (S): CB 62.630 62.630 63.450 -0.820 RESID 36 (S): H 8.095 8.095 7.597 0.498 RESID 37 (I): N 122.697 122.697 123.218 -0.521 RESID 37 (I): HA 3.432 3.432 3.776 -0.344 RESID 37 (I): CA 65.580 65.580 65.332 0.248 RESID 37 (I): CB 65.935 65.935 37.428 28.507 RESID 37 (I): H 8.164 8.164 7.811 0.353 RESID 38 (A): N 123.583 123.583 120.271 3.312 RESID 38 (A): HA 3.998 3.998 4.544 -0.546 RESID 38 (A): CA 55.877 55.877 54.313 1.564 RESID 38 (A): CB 74.478 74.478 18.523 55.955 RESID 38 (A): H 8.263 8.263 7.742 0.521 RESID 39 (R): N 118.128 118.128 116.407 1.721 RESID 39 (R): HA 3.993 3.993 4.264 -0.271 RESID 39 (R): CA 58.852 58.852 57.852 1.000 RESID 39 (R): CB 58.363 58.363 30.399 27.964 RESID 39 (R): H 8.006 8.006 8.049 -0.043 RESID 40 (E): N 117.131 117.131 118.696 -1.565 RESID 40 (E): HA 3.883 3.883 4.119 -0.236 RESID 40 (E): CA 57.989 57.989 58.820 -0.831 RESID 40 (E): CB 57.917 57.917 30.330 27.587 RESID 40 (E): H 7.773 7.773 7.862 -0.089 RESID 41 (F): N 122.915 122.915 116.615 6.300 RESID 41 (F): HA 4.847 4.847 4.785 0.062 RESID 41 (F): CA 56.120 56.120 56.451 -0.331 RESID 41 (F): CB 69.756 69.756 41.408 28.348 RESID 41 (F): H 8.086 8.086 8.222 -0.136 RESID 42 (N): N 118.354 118.354 119.092 -0.738 RESID 42 (N): HA 4.602 4.602 4.827 -0.225 RESID 42 (N): CA 54.314 54.314 52.909 1.405 RESID 42 (N): CB 64.807 64.807 38.665 26.142 RESID 42 (N): H 8.185 8.185 8.647 -0.462 RESID 43 (I): N 116.621 116.621 121.264 -4.643 RESID 43 (I): HA 4.547 4.547 4.548 -0.001 RESID 43 (I): CA 57.400 57.400 57.607 -0.207 RESID 43 (I): CB 69.214 69.214 41.010 28.204 RESID 43 (I): H 6.172 6.172 7.645 -1.473 RESID 44 (P): HA 4.562 4.562 4.752 -0.190 RESID 44 (P): CA 61.300 61.300 61.641 -0.341 RESID 44 (P): CB 59.576 59.576 31.215 28.361 RESID 45 (P): HA 3.881 3.881 4.280 -0.399 RESID 45 (P): CA 66.607 66.607 65.225 1.382 RESID 45 (P): CB 60.209 60.209 31.782 28.427 RESID 46 (Y): N 121.669 121.669 113.007 8.662 RESID 46 (Y): HA 4.518 4.518 4.728 -0.210 RESID 46 (Y): CA 58.329 58.329 57.265 1.064 RESID 46 (Y): CB 64.336 64.336 37.162 27.174 RESID 46 (Y): H 7.150 7.150 7.804 -0.654 RESID 47 (L): N 119.536 119.536 117.745 1.791 RESID 47 (L): HA 4.477 4.477 4.451 0.026 RESID 47 (L): CA 53.606 53.606 53.950 -0.344 RESID 47 (L): CB 69.736 69.736 43.384 26.352 RESID 47 (L): H 7.476 7.476 7.182 0.294 RESID 48 (Q): N 116.917 116.917 119.113 -2.196 RESID 48 (Q): HA 3.927 3.927 4.465 -0.538 RESID 48 (Q): CA 56.199 56.199 54.747 1.452 RESID 48 (Q): CB 57.871 57.871 29.973 27.898 RESID 48 (Q): H 7.189 7.189 7.798 -0.609 RESID 49 (C): N 124.585 124.585 125.384 -0.799 RESID 49 (C): HA 4.655 4.655 4.706 -0.051 RESID 49 (C): CA 58.688 58.688 57.402 1.286 RESID 49 (C): CB 54.747 54.747 27.844 26.903 RESID 49 (C): H 8.148 8.148 8.374 -0.226 RESID 50 (I): N 119.534 119.534 129.753 -10.219 RESID 50 (I): HA 4.552 4.552 4.414 0.138 RESID 50 (I): CA 61.500 61.500 62.255 -0.755 RESID 50 (I): CB 67.671 67.671 39.019 28.652 RESID 50 (I): H 9.335 9.335 8.329 1.006 RESID 51 (R): N 125.219 125.219 120.538 4.681 RESID 51 (R): HA 5.577 5.577 5.097 0.480 RESID 51 (R): CA 54.366 54.366 54.583 -0.217 RESID 51 (R): CB 61.991 61.991 34.176 27.815 RESID 51 (R): H 9.063 9.063 8.252 0.811 RESID 52 (Y): N 118.759 118.759 118.887 -0.128 RESID 52 (Y): HA 5.254 5.254 5.042 0.212 RESID 52 (Y): CA 55.643 55.643 56.201 -0.558 RESID 52 (Y): CB 70.577 70.577 41.317 29.260 RESID 52 (Y): H 9.272 9.272 7.919 1.353 RESID 53 (G): N 119.226 119.226 107.496 11.730 RESID 53 (G): CA 72.154 72.154 45.023 27.131 RESID 53 (G): H 8.597 8.597 8.776 -0.179 RESID 54 (F): N 116.392 116.392 119.636 -3.244 RESID 54 (F): HA 4.270 4.270 4.882 -0.612 RESID 54 (F): CA 56.337 56.337 54.482 1.855 RESID 54 (F): CB 70.011 70.011 39.820 30.191 RESID 54 (F): H 7.940 7.940 8.219 -0.279 RESID 55 (P): HA 3.885 3.885 4.218 -0.333 RESID 55 (P): CA 61.713 61.713 61.414 0.299 RESID 55 (P): CB 60.375 60.375 31.191 29.184 RESID 56 (P): HA 4.021 4.021 4.775 -0.754 RESID 56 (P): CA 63.430 63.430 62.612 0.818 RESID 56 (P): CB 60.184 60.184 32.525 27.659 RESID 57 (K): N 123.833 123.833 124.143 -0.310 RESID 57 (K): HA 4.475 4.475 4.346 0.129 RESID 57 (K): CA 54.175 54.175 55.175 -1.000 RESID 57 (K): CB 63.499 63.499 33.301 30.198 RESID 57 (K): H 8.704 8.704 8.055 0.649 RESID 58 (E): N 121.370 121.370 119.181 2.189 RESID 58 (E): HA 4.705 4.705 4.336 0.369 RESID 58 (E): CA 56.777 56.777 56.704 0.073 RESID 58 (E): CB 58.628 58.628 30.216 28.412 RESID 58 (E): H 8.518 8.518 8.568 -0.050 RESID 59 (L): N 117.064 117.064 119.308 -2.244 RESID 59 (L): HA 4.542 4.542 4.205 0.337 RESID 59 (L): CA 54.187 54.187 55.607 -1.420 RESID 59 (L): CB 69.879 69.879 41.258 28.621 RESID 59 (L): H 9.009 9.009 8.102 0.907 RESID 60 (M): N 126.192 126.192 122.946 3.246 RESID 60 (M): HA 4.710 4.710 4.376 0.334 RESID 60 (M): CA 52.662 52.662 53.230 -0.568 RESID 60 (M): CB 59.471 59.471 32.696 26.775 RESID 60 (M): H 8.198 8.198 8.006 0.192 RESID 61 (P): HA 2.698 2.698 3.998 -1.300 RESID 61 (P): CA 60.248 60.248 61.116 -0.868 RESID 61 (P): CB 58.362 58.362 31.075 27.287 RESID 62 (P): HA 4.212 4.212 4.367 -0.155 RESID 62 (P): CA 61.914 61.914 62.624 -0.710 RESID 62 (P): CB 60.190 60.190 32.495 27.695 RESID 63 (Q): N 120.199 120.199 116.052 4.147 RESID 63 (Q): HA 4.097 4.097 4.572 -0.475 RESID 63 (Q): CA 55.051 55.051 54.915 0.136 RESID 63 (Q): CB 57.870 57.870 31.401 26.470 RESID 63 (Q): H 8.311 8.311 8.337 -0.026 RESID 64 (A): N 123.595 123.595 123.130 0.465 RESID 64 (A): HA 4.207 4.207 4.297 -0.090 RESID 64 (A): CA 53.853 53.853 53.695 0.158 RESID 64 (A): CB 73.963 73.963 17.186 56.777 RESID 64 (A): H 8.334 8.334 8.570 -0.236 RESID 65 (G): N 125.164 125.164 111.481 13.683 RESID 65 (G): CA 73.464 73.464 45.287 28.177 RESID 65 (G): H 9.200 9.200 8.305 0.895 RESID 66 (M): N 119.677 119.677 120.948 -1.271 RESID 66 (M): HA 4.886 4.886 4.586 0.300 RESID 66 (M): CA 54.500 54.500 56.202 -1.702 RESID 66 (M): CB 59.677 59.677 33.656 26.021 RESID 66 (M): H 8.309 8.309 8.105 0.204 RESID 67 (E): N 119.772 119.772 120.951 -1.179 RESID 67 (E): HA 3.866 3.866 4.125 -0.259 RESID 67 (E): CA 60.893 60.893 59.145 1.748 RESID 67 (E): CB 56.684 56.684 29.435 27.249 RESID 67 (E): H 9.510 9.510 8.087 1.423 RESID 68 (K): N 116.591 116.591 116.630 -0.039 RESID 68 (K): HA 4.499 4.499 4.312 0.187 RESID 68 (K): CA 55.650 55.650 57.145 -1.495 RESID 68 (K): CB 59.515 59.515 32.320 27.195 RESID 68 (K): H 8.573 8.573 8.282 0.291 RESID 69 (E): N 122.472 122.472 119.611 2.861 RESID 69 (E): HA 4.373 4.373 4.565 -0.192 RESID 69 (E): CA 54.660 54.660 54.479 0.181 RESID 69 (E): CB 57.464 57.464 30.293 27.171 RESID 69 (E): H 7.549 7.549 7.685 -0.136 RESID 70 (P): HA 4.380 4.380 4.452 -0.072 RESID 70 (P): CA 62.147 62.147 62.412 -0.265 RESID 70 (P): CB 60.027 60.027 32.639 27.388 RESID 71 (V): N 118.625 118.625 115.264 3.361 RESID 71 (V): HA 4.493 4.493 4.170 0.323 RESID 71 (V): CA 59.000 59.000 60.499 -1.499 RESID 71 (V): CB 59.909 59.909 30.659 29.250 RESID 71 (V): H 8.673 8.673 8.618 0.055 RESID 72 (P): HA 4.634 4.634 4.309 0.325 RESID 72 (P): CA 63.337 63.337 63.832 -0.495 RESID 72 (P): CB 56.945 56.945 31.026 25.919 RESID 73 (L): N 119.683 119.683 117.887 1.796 RESID 73 (L): HA 4.481 4.481 4.546 -0.065 RESID 73 (L): CA 53.367 53.367 53.604 -0.237 RESID 73 (L): CB 72.501 72.501 42.846 29.655 RESID 73 (L): H 7.165 7.165 7.278 -0.113 RESID 74 (Q): N 121.748 121.748 118.176 3.572 RESID 74 (Q): HA 4.525 4.525 4.532 -0.007 RESID 74 (Q): CA 53.399 53.399 54.303 -0.904 RESID 74 (Q): CB 59.539 59.539 32.495 27.044 RESID 74 (Q): H 9.337 9.337 8.009 1.328 RESID 75 (H): N 119.038 119.038 120.205 -1.167 RESID 75 (H): HA 4.157 4.157 4.198 -0.041 RESID 75 (H): CA 59.038 59.038 57.648 1.390 RESID 75 (H): CB 59.557 59.557 28.826 30.731 RESID 75 (H): H 8.830 8.830 8.552 0.278 RESID 76 (G): N 116.469 116.469 115.676 0.793 RESID 76 (G): CA 72.789 72.789 44.907 27.882 RESID 76 (G): H 8.767 8.767 9.089 -0.322 RESID 77 (D): N 121.741 121.741 120.569 1.172 RESID 77 (D): HA 4.647 4.647 4.983 -0.336 RESID 77 (D): CA 55.530 55.530 53.908 1.622 RESID 77 (D): CB 69.992 69.992 42.141 27.852 RESID 77 (D): H 8.130 8.130 8.136 -0.006 RESID 78 (R): N 117.852 117.852 116.901 0.951 RESID 78 (R): HA 5.336 5.336 4.849 0.487 RESID 78 (R): CA 54.360 54.360 54.865 -0.505 RESID 78 (R): CB 60.210 60.210 33.111 27.099 RESID 78 (R): H 8.349 8.349 8.362 -0.013 RESID 79 (I): N 119.389 119.389 115.585 3.804 RESID 79 (I): HA 5.252 5.252 5.299 -0.047 RESID 79 (I): CA 59.321 59.321 59.321 -0.000 RESID 79 (I): CB 68.710 68.710 41.793 26.917 RESID 79 (I): H 9.002 9.002 8.327 0.675 RESID 80 (T): N 116.678 116.678 117.721 -1.043 RESID 80 (T): HA 5.363 5.363 4.994 0.369 RESID 80 (T): CA 59.609 59.609 61.641 -2.032 RESID 80 (T): CB 71.177 71.177 70.959 0.218 RESID 80 (T): H 9.009 9.009 8.472 0.537 RESID 81 (I): N 122.867 122.867 125.509 -2.642 RESID 81 (I): HA 4.789 4.789 4.624 0.165 RESID 81 (I): CA 58.354 58.354 57.856 0.498 RESID 81 (I): CB 66.894 66.894 40.273 26.621 RESID 81 (I): H 8.828 8.828 9.125 -0.297 RESID 82 (E): N 117.213 117.213 123.060 -5.847 RESID 82 (E): HA 4.294 4.294 4.831 -0.537 RESID 82 (E): CA 54.121 54.121 54.275 -0.154 RESID 82 (E): CB 59.198 59.198 32.309 26.889 RESID 82 (E): H 9.050 9.050 8.111 0.939 RESID 83 (I): N 125.378 125.378 128.872 -3.494 RESID 83 (I): HA 4.178 4.178 4.260 -0.082 RESID 83 (I): CA 61.483 61.483 62.589 -1.106 RESID 83 (I): CB 65.926 65.926 37.067 28.859 RESID 83 (I): H 7.896 7.896 8.249 -0.353 RESID 84 (L): N 119.825 119.825 127.289 -7.464 RESID 84 (L): HA 4.234 4.234 4.345 -0.111 RESID 84 (L): CA 54.850 54.850 54.407 0.443 RESID 84 (L): CB 70.354 70.354 42.533 27.821 RESID 84 (L): H 9.019 9.019 7.992 1.027 RESID 85 (K): N 119.072 119.072 122.049 -2.977 RESID 85 (K): HA 4.230 4.230 4.381 -0.151 RESID 85 (K): CA 56.306 56.306 55.965 0.341 RESID 85 (K): CB 61.105 61.105 31.503 29.602 RESID 85 (K): H 8.176 8.176 8.342 -0.166 N HA C CA CB H RESID 8 (K): 2.174 0.807 ----- 0.084 28.580 0.546 RESID 9 (K): 4.289 0.204 ----- 0.658 27.257 3.745 RESID 10 (I): -0.155 -0.086 ----- -1.049 26.039 0.226 RESID 11 (R): 4.682 0.126 ----- 0.785 27.175 0.314 RESID 12 (I): 2.513 0.101 ----- -0.298 25.258 0.192 RESID 13 (T): -0.633 0.091 ----- -1.071 0.136 -0.072 RESID 14 (T): 6.509 0.273 ----- 0.712 0.062 -0.552 RESID 15 (N): -7.328 0.392 ----- -1.442 27.567 -0.439 RESID 16 (D): -3.416 0.192 ----- -2.830 27.151 0.165 RESID 17 (G): 12.788 ----- ----- 29.156 ----- -0.567 RESID 18 (R): 1.712 -0.218 ----- 1.618 28.360 -0.716 RESID 19 (Q): -2.369 0.292 ----- 0.042 28.748 -0.011 RESID 20 (S): 0.899 -0.029 ----- -0.342 1.617 -0.206 RESID 21 (M): 1.144 0.000 ----- -0.243 26.146 0.247 RESID 22 (V): 11.156 -0.283 ----- 0.767 27.604 0.214 RESID 23 (T): 4.977 0.284 ----- 1.860 0.794 0.127 RESID 24 (L): -7.453 0.687 ----- -3.411 29.494 1.410 RESID 25 (K): -6.081 0.416 ----- -0.770 28.569 0.553 RESID 26 (S): ----- -0.245 ----- 0.834 -0.806 ----- RESID 27 (S): ----- -0.208 ----- -0.119 1.029 ----- RESID 28 (T): -0.563 -0.387 ----- 2.131 0.832 -0.395 RESID 29 (T): -2.187 0.333 ----- -0.216 2.180 0.603 RESID 30 (F): -1.215 -0.280 ----- 1.083 28.723 0.772 RESID 31 (F): 0.999 0.290 ----- -0.612 28.947 1.325 RESID 32 (E): 0.294 -0.039 ----- -0.370 29.042 -0.301 RESID 33 (L): 2.553 -0.130 ----- 0.474 27.411 0.415 RESID 34 (Q): 0.054 0.480 ----- 0.969 29.539 0.120 RESID 35 (E): 2.784 -0.229 ----- 1.511 27.803 0.451 RESID 36 (S): 2.118 -0.096 ----- 0.968 -0.820 0.498 RESID 37 (I): -0.521 -0.344 ----- 0.248 28.507 0.353 RESID 38 (A): 3.312 -0.546 ----- 1.564 55.955 0.521 RESID 39 (R): 1.721 -0.271 ----- 1.000 27.964 -0.043 RESID 40 (E): -1.565 -0.236 ----- -0.831 27.587 -0.089 RESID 41 (F): 6.300 0.062 ----- -0.331 28.348 -0.136 RESID 42 (N): -0.738 -0.225 ----- 1.405 26.142 -0.462 RESID 43 (I): -4.643 -0.001 ----- -0.207 28.204 -1.473 RESID 44 (P): ----- -0.190 ----- -0.341 28.361 ----- RESID 45 (P): ----- -0.399 ----- 1.382 28.427 ----- RESID 46 (Y): 8.662 -0.210 ----- 1.064 27.174 -0.654 RESID 47 (L): 1.791 0.026 ----- -0.344 26.352 0.294 RESID 48 (Q): -2.196 -0.538 ----- 1.452 27.898 -0.609 RESID 49 (C): -0.799 -0.051 ----- 1.286 26.903 -0.226 RESID 50 (I): -10.219 0.138 ----- -0.755 28.652 1.006 RESID 51 (R): 4.681 0.480 ----- -0.217 27.815 0.811 RESID 52 (Y): -0.128 0.212 ----- -0.558 29.260 1.353 RESID 53 (G): 11.730 ----- ----- 27.131 ----- -0.179 RESID 54 (F): -3.244 -0.612 ----- 1.855 30.191 -0.279 RESID 55 (P): ----- -0.333 ----- 0.299 29.184 ----- RESID 56 (P): ----- -0.754 ----- 0.818 27.659 ----- RESID 57 (K): -0.310 0.129 ----- -1.000 30.198 0.649 RESID 58 (E): 2.189 0.369 ----- 0.073 28.412 -0.050 RESID 59 (L): -2.244 0.337 ----- -1.420 28.621 0.907 RESID 60 (M): 3.246 0.334 ----- -0.568 26.775 0.192 RESID 61 (P): ----- -1.300 ----- -0.868 27.287 ----- RESID 62 (P): ----- -0.155 ----- -0.710 27.695 ----- RESID 63 (Q): 4.147 -0.475 ----- 0.136 26.470 -0.026 RESID 64 (A): 0.465 -0.090 ----- 0.158 56.777 -0.236 RESID 65 (G): 13.683 ----- ----- 28.177 ----- 0.895 RESID 66 (M): -1.271 0.300 ----- -1.702 26.021 0.204 RESID 67 (E): -1.179 -0.259 ----- 1.748 27.249 1.423 RESID 68 (K): -0.039 0.187 ----- -1.495 27.195 0.291 RESID 69 (E): 2.861 -0.192 ----- 0.181 27.171 -0.136 RESID 70 (P): ----- -0.072 ----- -0.265 27.388 ----- RESID 71 (V): 3.361 0.323 ----- -1.499 29.250 0.055 RESID 72 (P): ----- 0.325 ----- -0.495 25.919 ----- RESID 73 (L): 1.796 -0.065 ----- -0.237 29.655 -0.113 RESID 74 (Q): 3.572 -0.007 ----- -0.904 27.044 1.328 RESID 75 (H): -1.167 -0.041 ----- 1.390 30.731 0.278 RESID 76 (G): 0.793 ----- ----- 27.882 ----- -0.322 RESID 77 (D): 1.172 -0.336 ----- 1.622 27.852 -0.006 RESID 78 (R): 0.951 0.487 ----- -0.505 27.099 -0.013 RESID 79 (I): 3.804 -0.047 ----- -0.000 26.917 0.675 RESID 80 (T): -1.043 0.369 ----- -2.032 0.218 0.537 RESID 81 (I): -2.642 0.165 ----- 0.498 26.621 -0.297 RESID 82 (E): -5.847 -0.537 ----- -0.154 26.889 0.939 RESID 83 (I): -3.494 -0.082 ----- -1.106 28.859 -0.353 RESID 84 (L): -7.464 -0.111 ----- 0.443 27.821 1.027 RESID 85 (K): -2.977 -0.151 ----- 0.341 29.602 -0.166 DATA CS_STAT_INFO N RMS: 4.572 ppm Count: 69 Average Difference: -0.845 +/- 4.526 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 83 Average Difference: -0.000 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.412 ppm Count: 79 Average Difference: -1.450 +/- 6.285 ppm DATA CS_STAT_INFO CB RMS: 27.185 ppm Count: 75 Average Difference: -24.994 +/- 10.764 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 69 Average Difference: -0.232 +/- 0.718 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 119.691 0.547 RESID 7 (E): HA 4.578 4.578 4.688 -0.110 RESID 7 (E): CA 55.704 55.704 55.756 -0.052 RESID 7 (E): CB 59.736 59.736 30.512 29.224 RESID 7 (E): H 7.976 7.976 8.472 -0.496 RESID 8 (K): N 120.431 120.431 117.585 2.846 RESID 8 (K): HA 4.830 4.830 4.141 0.689 RESID 8 (K): CA 54.660 54.660 54.619 0.041 RESID 8 (K): CB 63.562 63.562 34.734 28.828 RESID 8 (K): H 8.707 8.707 8.282 0.425 RESID 9 (K): N 126.665 126.665 122.434 4.231 RESID 9 (K): HA 5.170 5.170 5.102 0.068 RESID 9 (K): CA 55.514 55.514 54.841 0.673 RESID 9 (K): CB 61.898 61.898 34.785 27.113 RESID 9 (K): H 10.629 10.629 7.228 3.401 RESID 10 (I): N 123.016 123.016 123.118 -0.102 RESID 10 (I): HA 4.723 4.723 4.814 -0.091 RESID 10 (I): CA 58.140 58.140 59.206 -1.066 RESID 10 (I): CB 68.558 68.558 42.628 25.930 RESID 10 (I): H 8.828 8.828 8.572 0.256 RESID 11 (R): N 125.651 125.651 120.979 4.672 RESID 11 (R): HA 4.861 4.861 4.693 0.168 RESID 11 (R): CA 55.788 55.788 55.093 0.695 RESID 11 (R): CB 60.330 60.330 32.906 27.424 RESID 11 (R): H 8.446 8.446 8.182 0.264 RESID 12 (I): N 123.974 123.974 122.208 1.766 RESID 12 (I): HA 4.866 4.866 4.768 0.098 RESID 12 (I): CA 60.430 60.430 60.661 -0.231 RESID 12 (I): CB 68.105 68.105 42.788 25.317 RESID 12 (I): H 8.890 8.890 8.654 0.236 RESID 13 (T): N 119.889 119.889 120.716 -0.827 RESID 13 (T): HA 5.386 5.386 5.116 0.270 RESID 13 (T): CA 60.384 60.384 61.134 -0.750 RESID 13 (T): CB 71.410 71.410 71.183 0.227 RESID 13 (T): H 8.214 8.214 8.071 0.143 RESID 14 (T): N 125.798 125.798 118.970 6.828 RESID 14 (T): HA 5.287 5.287 4.669 0.618 RESID 14 (T): CA 59.790 59.790 59.679 0.111 RESID 14 (T): CB 70.925 70.925 70.462 0.463 RESID 14 (T): H 8.734 8.734 8.841 -0.107 RESID 15 (N): N 117.883 117.883 124.752 -6.869 RESID 15 (N): HA 4.708 4.708 4.333 0.374 RESID 15 (N): CA 54.199 54.199 55.650 -1.451 RESID 15 (N): CB 65.393 65.393 38.212 27.181 RESID 15 (N): H 8.566 8.566 9.101 -0.535 RESID 16 (D): N 116.156 116.156 119.181 -3.025 RESID 16 (D): HA 4.724 4.724 4.490 0.234 RESID 16 (D): CA 52.653 52.653 55.089 -2.436 RESID 16 (D): CB 68.439 68.439 41.061 27.378 RESID 16 (D): H 7.857 7.857 7.704 0.153 RESID 17 (G): N 118.313 118.313 105.941 12.372 RESID 17 (G): CA 73.920 73.920 44.799 29.121 RESID 17 (G): H 7.651 7.651 8.175 -0.524 RESID 18 (R): N 119.707 119.707 118.032 1.675 RESID 18 (R): HA 4.627 4.627 4.800 -0.173 RESID 18 (R): CA 55.843 55.843 54.209 1.634 RESID 18 (R): CB 61.281 61.281 32.962 28.320 RESID 18 (R): H 7.383 7.383 8.021 -0.638 RESID 19 (Q): N 117.857 117.857 120.251 -2.394 RESID 19 (Q): HA 5.714 5.714 5.387 0.327 RESID 19 (Q): CA 54.693 54.693 54.651 0.042 RESID 19 (Q): CB 60.945 60.945 32.769 28.176 RESID 19 (Q): H 8.571 8.571 8.708 -0.137 RESID 20 (S): N 116.086 116.086 115.254 0.832 RESID 20 (S): HA 4.600 4.600 4.734 -0.134 RESID 20 (S): CA 57.217 57.217 57.567 -0.350 RESID 20 (S): CB 65.892 65.892 65.361 0.531 RESID 20 (S): H 9.086 9.086 9.160 -0.074 RESID 21 (M): N 122.645 122.645 121.552 1.093 RESID 21 (M): HA 5.366 5.366 5.380 -0.014 RESID 21 (M): CA 54.020 54.020 54.320 -0.300 RESID 21 (M): CB 61.689 61.689 34.762 26.927 RESID 21 (M): H 8.476 8.476 8.404 0.072 RESID 22 (V): N 121.894 121.894 110.418 11.476 RESID 22 (V): HA 4.452 4.452 5.007 -0.555 RESID 22 (V): CA 60.203 60.203 59.586 0.617 RESID 22 (V): CB 63.106 63.106 34.526 28.580 RESID 22 (V): H 8.910 8.910 8.662 0.248 RESID 23 (T): N 120.969 120.969 115.957 5.012 RESID 23 (T): HA 4.716 4.716 4.526 0.190 RESID 23 (T): CA 62.179 62.179 60.158 2.021 RESID 23 (T): CB 69.100 69.100 68.215 0.885 RESID 23 (T): H 8.595 8.595 8.494 0.101 RESID 24 (L): N 116.072 116.072 124.862 -8.790 RESID 24 (L): HA 4.657 4.657 3.966 0.692 RESID 24 (L): CA 52.819 52.819 56.341 -3.522 RESID 24 (L): CB 71.796 71.796 42.170 29.626 RESID 24 (L): H 9.293 9.293 7.920 1.373 RESID 25 (K): N 119.011 119.011 124.336 -5.325 RESID 25 (K): HA 4.684 4.684 4.183 0.501 RESID 25 (K): CA 55.578 55.578 57.357 -1.779 RESID 25 (K): CB 61.903 61.903 33.497 28.406 RESID 25 (K): H 8.465 8.465 7.897 0.568 RESID 26 (S): HA 3.938 3.938 4.184 -0.246 RESID 26 (S): CA 62.044 62.044 61.277 0.767 RESID 26 (S): CB 62.438 62.438 63.322 -0.884 RESID 27 (S): HA 4.361 4.361 4.540 -0.179 RESID 27 (S): CA 57.663 57.663 57.660 0.003 RESID 27 (S): CB 63.870 63.870 63.006 0.864 RESID 28 (T): N 119.981 119.981 120.484 -0.503 RESID 28 (T): HA 4.322 4.322 4.440 -0.118 RESID 28 (T): CA 65.387 65.387 62.608 2.779 RESID 28 (T): CB 70.104 70.104 68.996 1.108 RESID 28 (T): H 7.452 7.452 7.874 -0.422 RESID 29 (T): N 120.236 120.236 122.101 -1.865 RESID 29 (T): HA 4.691 4.691 4.651 0.040 RESID 29 (T): CA 60.453 60.453 60.968 -0.515 RESID 29 (T): CB 72.361 72.361 70.293 2.068 RESID 29 (T): H 8.663 8.663 8.118 0.545 RESID 30 (F): N 122.822 122.822 123.323 -0.501 RESID 30 (F): HA 3.714 3.714 4.076 -0.362 RESID 30 (F): CA 63.065 63.065 61.452 1.613 RESID 30 (F): CB 67.562 67.562 38.852 28.710 RESID 30 (F): H 9.725 9.725 9.196 0.529 RESID 31 (F): N 117.555 117.555 116.935 0.620 RESID 31 (F): HA 4.360 4.360 4.152 0.208 RESID 31 (F): CA 60.479 60.479 61.517 -1.038 RESID 31 (F): CB 66.849 66.849 38.425 28.424 RESID 31 (F): H 8.315 8.315 7.307 1.008 RESID 32 (E): N 119.405 119.405 119.455 -0.050 RESID 32 (E): HA 3.960 3.960 4.005 -0.045 RESID 32 (E): CA 58.855 58.855 59.536 -0.681 RESID 32 (E): CB 58.480 58.480 29.463 29.017 RESID 32 (E): H 7.649 7.649 7.967 -0.318 RESID 33 (L): N 123.618 123.618 120.848 2.770 RESID 33 (L): HA 3.896 3.896 4.052 -0.156 RESID 33 (L): CA 58.128 58.128 57.896 0.232 RESID 33 (L): CB 69.053 69.053 41.688 27.365 RESID 33 (L): H 8.554 8.554 8.364 0.190 RESID 34 (Q): N 116.546 116.546 116.538 0.008 RESID 34 (Q): HA 4.260 4.260 3.814 0.446 RESID 34 (Q): CA 59.962 59.962 58.969 0.993 RESID 34 (Q): CB 57.616 57.616 28.109 29.507 RESID 34 (Q): H 8.039 8.039 7.618 0.421 RESID 35 (E): N 120.490 120.490 118.582 1.908 RESID 35 (E): HA 3.933 3.933 4.145 -0.212 RESID 35 (E): CA 59.440 59.440 58.401 1.039 RESID 35 (E): CB 57.435 57.435 29.432 28.003 RESID 35 (E): H 7.987 7.987 7.731 0.256 RESID 36 (S): N 117.702 117.702 116.725 0.977 RESID 36 (S): HA 4.143 4.143 4.207 -0.064 RESID 36 (S): CA 62.557 62.557 61.884 0.673 RESID 36 (S): CB 62.630 62.630 63.056 -0.426 RESID 36 (S): H 8.095 8.095 7.469 0.626 RESID 37 (I): N 122.697 122.697 121.001 1.696 RESID 37 (I): HA 3.432 3.432 3.893 -0.461 RESID 37 (I): CA 65.580 65.580 65.326 0.254 RESID 37 (I): CB 65.935 65.935 37.767 28.168 RESID 37 (I): H 8.164 8.164 7.912 0.252 RESID 38 (A): N 123.583 123.583 120.169 3.414 RESID 38 (A): HA 3.998 3.998 4.535 -0.537 RESID 38 (A): CA 55.877 55.877 54.312 1.565 RESID 38 (A): CB 74.478 74.478 18.532 55.946 RESID 38 (A): H 8.263 8.263 7.726 0.537 RESID 39 (R): N 118.128 118.128 116.370 1.758 RESID 39 (R): HA 3.993 3.993 4.242 -0.249 RESID 39 (R): CA 58.852 58.852 57.903 0.949 RESID 39 (R): CB 58.363 58.363 30.358 28.005 RESID 39 (R): H 8.006 8.006 7.744 0.262 RESID 40 (E): N 117.131 117.131 118.224 -1.093 RESID 40 (E): HA 3.883 3.883 4.021 -0.138 RESID 40 (E): CA 57.989 57.989 58.305 -0.316 RESID 40 (E): CB 57.917 57.917 30.032 27.885 RESID 40 (E): H 7.773 7.773 7.624 0.149 RESID 41 (F): N 122.915 122.915 116.695 6.220 RESID 41 (F): HA 4.847 4.847 4.832 0.015 RESID 41 (F): CA 56.120 56.120 56.497 -0.377 RESID 41 (F): CB 69.756 69.756 41.597 28.159 RESID 41 (F): H 8.086 8.086 8.014 0.072 RESID 42 (N): N 118.354 118.354 118.668 -0.314 RESID 42 (N): HA 4.602 4.602 4.820 -0.218 RESID 42 (N): CA 54.314 54.314 52.841 1.473 RESID 42 (N): CB 64.807 64.807 38.576 26.231 RESID 42 (N): H 8.185 8.185 8.665 -0.480 RESID 43 (I): N 116.621 116.621 121.381 -4.760 RESID 43 (I): HA 4.547 4.547 4.536 0.011 RESID 43 (I): CA 57.400 57.400 57.679 -0.279 RESID 43 (I): CB 69.214 69.214 41.238 27.976 RESID 43 (I): H 6.172 6.172 7.757 -1.585 RESID 44 (P): HA 4.562 4.562 4.775 -0.213 RESID 44 (P): CA 61.300 61.300 61.633 -0.334 RESID 44 (P): CB 59.576 59.576 31.342 28.234 RESID 45 (P): HA 3.881 3.881 4.315 -0.434 RESID 45 (P): CA 66.607 66.607 65.103 1.504 RESID 45 (P): CB 60.209 60.209 31.840 28.369 RESID 46 (Y): N 121.669 121.669 112.896 8.773 RESID 46 (Y): HA 4.518 4.518 4.729 -0.211 RESID 46 (Y): CA 58.329 58.329 57.208 1.121 RESID 46 (Y): CB 64.336 64.336 37.383 26.953 RESID 46 (Y): H 7.150 7.150 7.730 -0.580 RESID 47 (L): N 119.536 119.536 117.936 1.600 RESID 47 (L): HA 4.477 4.477 4.423 0.054 RESID 47 (L): CA 53.606 53.606 53.943 -0.337 RESID 47 (L): CB 69.736 69.736 43.391 26.345 RESID 47 (L): H 7.476 7.476 7.137 0.339 RESID 48 (Q): N 116.917 116.917 119.337 -2.420 RESID 48 (Q): HA 3.927 3.927 4.463 -0.536 RESID 48 (Q): CA 56.199 56.199 54.760 1.439 RESID 48 (Q): CB 57.871 57.871 30.054 27.817 RESID 48 (Q): H 7.189 7.189 7.827 -0.638 RESID 49 (C): N 124.585 124.585 125.028 -0.443 RESID 49 (C): HA 4.655 4.655 4.707 -0.052 RESID 49 (C): CA 58.688 58.688 57.036 1.652 RESID 49 (C): CB 54.747 54.747 27.864 26.883 RESID 49 (C): H 8.148 8.148 8.392 -0.244 RESID 50 (I): N 119.534 119.534 129.834 -10.300 RESID 50 (I): HA 4.552 4.552 4.392 0.160 RESID 50 (I): CA 61.500 61.500 62.283 -0.783 RESID 50 (I): CB 67.671 67.671 39.096 28.575 RESID 50 (I): H 9.335 9.335 8.457 0.878 RESID 51 (R): N 125.219 125.219 120.014 5.205 RESID 51 (R): HA 5.577 5.577 5.078 0.499 RESID 51 (R): CA 54.366 54.366 54.462 -0.096 RESID 51 (R): CB 61.991 61.991 34.688 27.303 RESID 51 (R): H 9.063 9.063 8.199 0.864 RESID 52 (Y): N 118.759 118.759 118.419 0.340 RESID 52 (Y): HA 5.254 5.254 4.899 0.355 RESID 52 (Y): CA 55.643 55.643 56.407 -0.763 RESID 52 (Y): CB 70.577 70.577 41.112 29.465 RESID 52 (Y): H 9.272 9.272 7.782 1.490 RESID 53 (G): N 119.226 119.226 107.957 11.269 RESID 53 (G): CA 72.154 72.154 45.092 27.062 RESID 53 (G): H 8.597 8.597 8.748 -0.151 RESID 54 (F): N 116.392 116.392 119.096 -2.704 RESID 54 (F): HA 4.270 4.270 4.862 -0.592 RESID 54 (F): CA 56.337 56.337 55.114 1.223 RESID 54 (F): CB 70.011 70.011 40.725 29.286 RESID 54 (F): H 7.940 7.940 8.160 -0.220 RESID 55 (P): HA 3.885 3.885 4.396 -0.511 RESID 55 (P): CA 61.713 61.713 61.371 0.342 RESID 55 (P): CB 60.375 60.375 31.260 29.115 RESID 56 (P): HA 4.021 4.021 4.416 -0.395 RESID 56 (P): CA 63.430 63.430 63.120 0.310 RESID 56 (P): CB 60.184 60.184 31.965 28.219 RESID 57 (K): N 123.833 123.833 125.276 -1.443 RESID 57 (K): HA 4.475 4.475 4.242 0.233 RESID 57 (K): CA 54.175 54.175 54.744 -0.569 RESID 57 (K): CB 63.499 63.499 33.559 29.940 RESID 57 (K): H 8.704 8.704 8.189 0.515 RESID 58 (E): N 121.370 121.370 119.567 1.803 RESID 58 (E): HA 4.705 4.705 4.353 0.352 RESID 58 (E): CA 56.777 56.777 56.293 0.484 RESID 58 (E): CB 58.628 58.628 30.160 28.468 RESID 58 (E): H 8.518 8.518 8.699 -0.181 RESID 59 (L): N 117.064 117.064 118.821 -1.757 RESID 59 (L): HA 4.542 4.542 4.179 0.363 RESID 59 (L): CA 54.187 54.187 55.360 -1.173 RESID 59 (L): CB 69.879 69.879 41.140 28.739 RESID 59 (L): H 9.009 9.009 8.115 0.894 RESID 60 (M): N 126.192 126.192 118.908 7.284 RESID 60 (M): HA 4.710 4.710 4.329 0.381 RESID 60 (M): CA 52.662 52.662 54.529 -1.867 RESID 60 (M): CB 59.471 59.471 32.036 27.435 RESID 60 (M): H 8.198 8.198 7.955 0.243 RESID 61 (P): HA 2.698 2.698 3.932 -1.234 RESID 61 (P): CA 60.248 60.248 61.047 -0.798 RESID 61 (P): CB 58.362 58.362 30.845 27.517 RESID 62 (P): HA 4.212 4.212 4.400 -0.188 RESID 62 (P): CA 61.914 61.914 62.893 -0.979 RESID 62 (P): CB 60.190 60.190 32.375 27.815 RESID 63 (Q): N 120.199 120.199 115.178 5.021 RESID 63 (Q): HA 4.097 4.097 4.551 -0.454 RESID 63 (Q): CA 55.051 55.051 54.602 0.449 RESID 63 (Q): CB 57.870 57.870 30.157 27.713 RESID 63 (Q): H 8.311 8.311 8.271 0.040 RESID 64 (A): N 123.595 123.595 123.211 0.384 RESID 64 (A): HA 4.207 4.207 4.031 0.176 RESID 64 (A): CA 53.853 53.853 53.613 0.240 RESID 64 (A): CB 73.963 73.963 16.881 57.082 RESID 64 (A): H 8.334 8.334 8.493 -0.159 RESID 65 (G): N 125.164 125.164 112.718 12.446 RESID 65 (G): CA 73.464 73.464 45.213 28.251 RESID 65 (G): H 9.200 9.200 8.424 0.776 RESID 66 (M): N 119.677 119.677 120.535 -0.858 RESID 66 (M): HA 4.886 4.886 4.655 0.231 RESID 66 (M): CA 54.500 54.500 55.673 -1.173 RESID 66 (M): CB 59.677 59.677 33.444 26.233 RESID 66 (M): H 8.309 8.309 8.161 0.148 RESID 67 (E): N 119.772 119.772 120.623 -0.851 RESID 67 (E): HA 3.866 3.866 4.179 -0.313 RESID 67 (E): CA 60.893 60.893 59.358 1.536 RESID 67 (E): CB 56.684 56.684 29.242 27.442 RESID 67 (E): H 9.510 9.510 8.318 1.192 RESID 68 (K): N 116.591 116.591 116.450 0.141 RESID 68 (K): HA 4.499 4.499 4.324 0.175 RESID 68 (K): CA 55.650 55.650 57.270 -1.620 RESID 68 (K): CB 59.515 59.515 32.526 26.989 RESID 68 (K): H 8.573 8.573 8.325 0.248 RESID 69 (E): N 122.472 122.472 119.602 2.870 RESID 69 (E): HA 4.373 4.373 4.497 -0.124 RESID 69 (E): CA 54.660 54.660 54.865 -0.205 RESID 69 (E): CB 57.464 57.464 29.987 27.477 RESID 69 (E): H 7.549 7.549 7.680 -0.131 RESID 70 (P): HA 4.380 4.380 4.513 -0.133 RESID 70 (P): CA 62.147 62.147 62.350 -0.203 RESID 70 (P): CB 60.027 60.027 32.671 27.356 RESID 71 (V): N 118.625 118.625 115.884 2.741 RESID 71 (V): HA 4.493 4.493 4.080 0.413 RESID 71 (V): CA 59.000 59.000 60.249 -1.249 RESID 71 (V): CB 59.909 59.909 30.183 29.726 RESID 71 (V): H 8.673 8.673 8.627 0.046 RESID 72 (P): HA 4.634 4.634 4.374 0.260 RESID 72 (P): CA 63.337 63.337 63.641 -0.304 RESID 72 (P): CB 56.945 56.945 31.570 25.375 RESID 73 (L): N 119.683 119.683 119.589 0.094 RESID 73 (L): HA 4.481 4.481 4.579 -0.098 RESID 73 (L): CA 53.367 53.367 53.596 -0.229 RESID 73 (L): CB 72.501 72.501 43.657 28.844 RESID 73 (L): H 7.165 7.165 7.363 -0.198 RESID 74 (Q): N 121.748 121.748 117.378 4.370 RESID 74 (Q): HA 4.525 4.525 4.623 -0.098 RESID 74 (Q): CA 53.399 53.399 53.437 -0.038 RESID 74 (Q): CB 59.539 59.539 33.291 26.248 RESID 74 (Q): H 9.337 9.337 8.649 0.688 RESID 75 (H): N 119.038 119.038 120.416 -1.378 RESID 75 (H): HA 4.157 4.157 4.315 -0.158 RESID 75 (H): CA 59.038 59.038 58.248 0.790 RESID 75 (H): CB 59.557 59.557 28.474 31.083 RESID 75 (H): H 8.830 8.830 8.583 0.247 RESID 76 (G): N 116.469 116.469 116.567 -0.098 RESID 76 (G): CA 72.789 72.789 44.782 28.007 RESID 76 (G): H 8.767 8.767 9.408 -0.641 RESID 77 (D): N 121.741 121.741 121.404 0.337 RESID 77 (D): HA 4.647 4.647 4.931 -0.284 RESID 77 (D): CA 55.530 55.530 54.501 1.029 RESID 77 (D): CB 69.992 69.992 42.380 27.612 RESID 77 (D): H 8.130 8.130 8.434 -0.304 RESID 78 (R): N 117.852 117.852 115.852 2.000 RESID 78 (R): HA 5.336 5.336 4.893 0.443 RESID 78 (R): CA 54.360 54.360 54.930 -0.570 RESID 78 (R): CB 60.210 60.210 33.255 26.955 RESID 78 (R): H 8.349 8.349 8.455 -0.106 RESID 79 (I): N 119.389 119.389 115.450 3.939 RESID 79 (I): HA 5.252 5.252 5.252 0.000 RESID 79 (I): CA 59.321 59.321 59.415 -0.094 RESID 79 (I): CB 68.710 68.710 41.846 26.864 RESID 79 (I): H 9.002 9.002 8.324 0.678 RESID 80 (T): N 116.678 116.678 117.761 -1.083 RESID 80 (T): HA 5.363 5.363 4.873 0.490 RESID 80 (T): CA 59.609 59.609 61.545 -1.936 RESID 80 (T): CB 71.177 71.177 71.394 -0.217 RESID 80 (T): H 9.009 9.009 8.618 0.391 RESID 81 (I): N 122.867 122.867 125.118 -2.251 RESID 81 (I): HA 4.789 4.789 4.613 0.176 RESID 81 (I): CA 58.354 58.354 57.633 0.721 RESID 81 (I): CB 66.894 66.894 39.917 26.977 RESID 81 (I): H 8.828 8.828 8.961 -0.133 RESID 82 (E): N 117.213 117.213 122.967 -5.754 RESID 82 (E): HA 4.294 4.294 4.521 -0.227 RESID 82 (E): CA 54.121 54.121 54.444 -0.323 RESID 82 (E): CB 59.198 59.198 32.699 26.499 RESID 82 (E): H 9.050 9.050 7.892 1.158 RESID 83 (I): N 125.378 125.378 128.178 -2.800 RESID 83 (I): HA 4.178 4.178 4.283 -0.105 RESID 83 (I): CA 61.483 61.483 62.262 -0.779 RESID 83 (I): CB 65.926 65.926 37.022 28.904 RESID 83 (I): H 7.896 7.896 8.666 -0.770 RESID 84 (L): N 119.825 119.825 128.831 -9.006 RESID 84 (L): HA 4.234 4.234 4.268 -0.034 RESID 84 (L): CA 54.850 54.850 54.254 0.596 RESID 84 (L): CB 70.354 70.354 42.319 28.035 RESID 84 (L): H 9.019 9.019 8.247 0.772 RESID 85 (K): N 119.072 119.072 121.139 -2.067 RESID 85 (K): HA 4.230 4.230 4.397 -0.167 RESID 85 (K): CA 56.306 56.306 56.000 0.306 RESID 85 (K): CB 61.105 61.105 32.115 28.990 RESID 85 (K): H 8.176 8.176 8.388 -0.212 N HA C CA CB H RESID 8 (K): 2.846 0.689 ----- 0.041 28.828 0.425 RESID 9 (K): 4.231 0.068 ----- 0.673 27.113 3.401 RESID 10 (I): -0.102 -0.091 ----- -1.066 25.930 0.256 RESID 11 (R): 4.672 0.168 ----- 0.695 27.424 0.264 RESID 12 (I): 1.766 0.098 ----- -0.231 25.317 0.236 RESID 13 (T): -0.827 0.270 ----- -0.750 0.227 0.143 RESID 14 (T): 6.828 0.618 ----- 0.111 0.463 -0.107 RESID 15 (N): -6.869 0.374 ----- -1.451 27.181 -0.535 RESID 16 (D): -3.025 0.234 ----- -2.436 27.378 0.153 RESID 17 (G): 12.372 ----- ----- 29.121 ----- -0.524 RESID 18 (R): 1.675 -0.173 ----- 1.634 28.320 -0.638 RESID 19 (Q): -2.394 0.327 ----- 0.042 28.176 -0.137 RESID 20 (S): 0.832 -0.134 ----- -0.350 0.531 -0.074 RESID 21 (M): 1.093 -0.014 ----- -0.300 26.927 0.072 RESID 22 (V): 11.476 -0.555 ----- 0.617 28.580 0.248 RESID 23 (T): 5.012 0.190 ----- 2.021 0.885 0.101 RESID 24 (L): -8.790 0.692 ----- -3.522 29.626 1.373 RESID 25 (K): -5.325 0.501 ----- -1.779 28.406 0.568 RESID 26 (S): ----- -0.246 ----- 0.767 -0.884 ----- RESID 27 (S): ----- -0.179 ----- 0.003 0.864 ----- RESID 28 (T): -0.503 -0.118 ----- 2.779 1.108 -0.422 RESID 29 (T): -1.865 0.040 ----- -0.515 2.068 0.545 RESID 30 (F): -0.501 -0.362 ----- 1.613 28.710 0.529 RESID 31 (F): 0.620 0.208 ----- -1.038 28.424 1.008 RESID 32 (E): -0.050 -0.045 ----- -0.681 29.017 -0.318 RESID 33 (L): 2.770 -0.156 ----- 0.232 27.365 0.190 RESID 34 (Q): 0.008 0.446 ----- 0.993 29.507 0.421 RESID 35 (E): 1.908 -0.212 ----- 1.039 28.003 0.256 RESID 36 (S): 0.977 -0.064 ----- 0.673 -0.426 0.626 RESID 37 (I): 1.696 -0.461 ----- 0.254 28.168 0.252 RESID 38 (A): 3.414 -0.537 ----- 1.565 55.946 0.537 RESID 39 (R): 1.758 -0.249 ----- 0.949 28.005 0.262 RESID 40 (E): -1.093 -0.138 ----- -0.316 27.885 0.149 RESID 41 (F): 6.220 0.015 ----- -0.377 28.159 0.072 RESID 42 (N): -0.314 -0.218 ----- 1.473 26.231 -0.480 RESID 43 (I): -4.760 0.011 ----- -0.279 27.976 -1.585 RESID 44 (P): ----- -0.213 ----- -0.334 28.234 ----- RESID 45 (P): ----- -0.434 ----- 1.504 28.369 ----- RESID 46 (Y): 8.773 -0.211 ----- 1.121 26.953 -0.580 RESID 47 (L): 1.600 0.054 ----- -0.337 26.345 0.339 RESID 48 (Q): -2.420 -0.536 ----- 1.439 27.817 -0.638 RESID 49 (C): -0.443 -0.052 ----- 1.652 26.883 -0.244 RESID 50 (I): -10.300 0.160 ----- -0.783 28.575 0.878 RESID 51 (R): 5.205 0.499 ----- -0.096 27.303 0.864 RESID 52 (Y): 0.340 0.355 ----- -0.763 29.465 1.490 RESID 53 (G): 11.269 ----- ----- 27.062 ----- -0.151 RESID 54 (F): -2.704 -0.592 ----- 1.223 29.286 -0.220 RESID 55 (P): ----- -0.511 ----- 0.342 29.115 ----- RESID 56 (P): ----- -0.395 ----- 0.310 28.219 ----- RESID 57 (K): -1.443 0.233 ----- -0.569 29.940 0.515 RESID 58 (E): 1.803 0.352 ----- 0.484 28.468 -0.181 RESID 59 (L): -1.757 0.363 ----- -1.173 28.739 0.894 RESID 60 (M): 7.284 0.381 ----- -1.867 27.435 0.243 RESID 61 (P): ----- -1.234 ----- -0.798 27.517 ----- RESID 62 (P): ----- -0.188 ----- -0.979 27.815 ----- RESID 63 (Q): 5.021 -0.454 ----- 0.449 27.713 0.040 RESID 64 (A): 0.384 0.176 ----- 0.240 57.082 -0.159 RESID 65 (G): 12.446 ----- ----- 28.251 ----- 0.776 RESID 66 (M): -0.858 0.231 ----- -1.173 26.233 0.148 RESID 67 (E): -0.851 -0.313 ----- 1.536 27.442 1.192 RESID 68 (K): 0.141 0.175 ----- -1.620 26.989 0.248 RESID 69 (E): 2.870 -0.124 ----- -0.205 27.477 -0.131 RESID 70 (P): ----- -0.133 ----- -0.203 27.356 ----- RESID 71 (V): 2.741 0.413 ----- -1.249 29.726 0.046 RESID 72 (P): ----- 0.260 ----- -0.304 25.375 ----- RESID 73 (L): 0.094 -0.098 ----- -0.229 28.844 -0.198 RESID 74 (Q): 4.370 -0.098 ----- -0.038 26.248 0.688 RESID 75 (H): -1.378 -0.158 ----- 0.790 31.083 0.247 RESID 76 (G): -0.098 ----- ----- 28.007 ----- -0.641 RESID 77 (D): 0.337 -0.284 ----- 1.029 27.612 -0.304 RESID 78 (R): 2.000 0.443 ----- -0.570 26.955 -0.106 RESID 79 (I): 3.939 0.000 ----- -0.094 26.864 0.678 RESID 80 (T): -1.083 0.490 ----- -1.936 -0.217 0.391 RESID 81 (I): -2.251 0.176 ----- 0.721 26.977 -0.133 RESID 82 (E): -5.754 -0.227 ----- -0.323 26.499 1.158 RESID 83 (I): -2.800 -0.105 ----- -0.779 28.904 -0.770 RESID 84 (L): -9.006 -0.034 ----- 0.596 28.035 0.772 RESID 85 (K): -2.067 -0.167 ----- 0.306 28.990 -0.212 DATA CS_STAT_INFO N RMS: 4.605 ppm Count: 69 Average Difference: -0.894 +/- 4.550 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 83 Average Difference: -0.013 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.416 ppm Count: 79 Average Difference: -1.428 +/- 6.295 ppm DATA CS_STAT_INFO CB RMS: 27.207 ppm Count: 75 Average Difference: -25.004 +/- 10.795 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 69 Average Difference: -0.199 +/- 0.674 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 119.988 0.250 RESID 7 (E): HA 4.578 4.578 4.508 0.070 RESID 7 (E): CA 55.704 55.704 56.146 -0.442 RESID 7 (E): CB 59.736 59.736 30.666 29.070 RESID 7 (E): H 7.976 7.976 8.490 -0.514 RESID 8 (K): N 120.431 120.431 116.964 3.467 RESID 8 (K): HA 4.830 4.830 4.175 0.655 RESID 8 (K): CA 54.660 54.660 54.328 0.332 RESID 8 (K): CB 63.562 63.562 35.247 28.315 RESID 8 (K): H 8.707 8.707 8.068 0.639 RESID 9 (K): N 126.665 126.665 121.666 4.999 RESID 9 (K): HA 5.170 5.170 5.067 0.103 RESID 9 (K): CA 55.514 55.514 54.635 0.879 RESID 9 (K): CB 61.898 61.898 35.100 26.798 RESID 9 (K): H 10.629 10.629 6.715 3.914 RESID 10 (I): N 123.016 123.016 122.407 0.609 RESID 10 (I): HA 4.723 4.723 4.800 -0.077 RESID 10 (I): CA 58.140 58.140 59.344 -1.204 RESID 10 (I): CB 68.558 68.558 42.665 25.893 RESID 10 (I): H 8.828 8.828 8.641 0.187 RESID 11 (R): N 125.651 125.651 120.856 4.795 RESID 11 (R): HA 4.861 4.861 4.713 0.148 RESID 11 (R): CA 55.788 55.788 55.038 0.750 RESID 11 (R): CB 60.330 60.330 33.046 27.284 RESID 11 (R): H 8.446 8.446 8.250 0.196 RESID 12 (I): N 123.974 123.974 120.905 3.069 RESID 12 (I): HA 4.866 4.866 4.706 0.160 RESID 12 (I): CA 60.430 60.430 60.805 -0.375 RESID 12 (I): CB 68.105 68.105 42.902 25.203 RESID 12 (I): H 8.890 8.890 8.649 0.241 RESID 13 (T): N 119.889 119.889 120.528 -0.639 RESID 13 (T): HA 5.386 5.386 5.125 0.261 RESID 13 (T): CA 60.384 60.384 61.306 -0.922 RESID 13 (T): CB 71.410 71.410 71.272 0.138 RESID 13 (T): H 8.214 8.214 8.096 0.118 RESID 14 (T): N 125.798 125.798 119.331 6.467 RESID 14 (T): HA 5.287 5.287 4.969 0.318 RESID 14 (T): CA 59.790 59.790 59.329 0.461 RESID 14 (T): CB 70.925 70.925 70.873 0.052 RESID 14 (T): H 8.734 8.734 9.034 -0.300 RESID 15 (N): N 117.883 117.883 124.977 -7.094 RESID 15 (N): HA 4.708 4.708 4.327 0.381 RESID 15 (N): CA 54.199 54.199 55.635 -1.436 RESID 15 (N): CB 65.393 65.393 37.698 27.695 RESID 15 (N): H 8.566 8.566 8.900 -0.334 RESID 16 (D): N 116.156 116.156 119.591 -3.435 RESID 16 (D): HA 4.724 4.724 4.520 0.204 RESID 16 (D): CA 52.653 52.653 55.258 -2.605 RESID 16 (D): CB 68.439 68.439 41.410 27.029 RESID 16 (D): H 7.857 7.857 7.634 0.223 RESID 17 (G): N 118.313 118.313 105.752 12.561 RESID 17 (G): CA 73.920 73.920 44.788 29.132 RESID 17 (G): H 7.651 7.651 8.081 -0.430 RESID 18 (R): N 119.707 119.707 117.711 1.996 RESID 18 (R): HA 4.627 4.627 4.832 -0.205 RESID 18 (R): CA 55.843 55.843 54.133 1.710 RESID 18 (R): CB 61.281 61.281 32.896 28.385 RESID 18 (R): H 7.383 7.383 8.067 -0.684 RESID 19 (Q): N 117.857 117.857 119.012 -1.155 RESID 19 (Q): HA 5.714 5.714 5.251 0.463 RESID 19 (Q): CA 54.693 54.693 55.121 -0.428 RESID 19 (Q): CB 60.945 60.945 32.586 28.359 RESID 19 (Q): H 8.571 8.571 8.689 -0.118 RESID 20 (S): N 116.086 116.086 115.407 0.679 RESID 20 (S): HA 4.600 4.600 4.630 -0.030 RESID 20 (S): CA 57.217 57.217 57.519 -0.302 RESID 20 (S): CB 65.892 65.892 65.515 0.377 RESID 20 (S): H 9.086 9.086 9.166 -0.080 RESID 21 (M): N 122.645 122.645 120.690 1.955 RESID 21 (M): HA 5.366 5.366 5.401 -0.034 RESID 21 (M): CA 54.020 54.020 54.268 -0.248 RESID 21 (M): CB 61.689 61.689 35.416 26.273 RESID 21 (M): H 8.476 8.476 8.167 0.309 RESID 22 (V): N 121.894 121.894 110.019 11.875 RESID 22 (V): HA 4.452 4.452 4.681 -0.229 RESID 22 (V): CA 60.203 60.203 59.577 0.626 RESID 22 (V): CB 63.106 63.106 35.175 27.931 RESID 22 (V): H 8.910 8.910 8.655 0.255 RESID 23 (T): N 120.969 120.969 116.117 4.852 RESID 23 (T): HA 4.716 4.716 4.416 0.300 RESID 23 (T): CA 62.179 62.179 60.129 2.050 RESID 23 (T): CB 69.100 69.100 68.265 0.835 RESID 23 (T): H 8.595 8.595 8.355 0.240 RESID 24 (L): N 116.072 116.072 124.531 -8.459 RESID 24 (L): HA 4.657 4.657 3.948 0.709 RESID 24 (L): CA 52.819 52.819 56.371 -3.552 RESID 24 (L): CB 71.796 71.796 42.196 29.600 RESID 24 (L): H 9.293 9.293 7.890 1.403 RESID 25 (K): N 119.011 119.011 125.693 -6.682 RESID 25 (K): HA 4.684 4.684 4.332 0.352 RESID 25 (K): CA 55.578 55.578 57.134 -1.556 RESID 25 (K): CB 61.903 61.903 33.360 28.543 RESID 25 (K): H 8.465 8.465 7.802 0.663 RESID 26 (S): HA 3.938 3.938 4.128 -0.190 RESID 26 (S): CA 62.044 62.044 61.278 0.766 RESID 26 (S): CB 62.438 62.438 63.049 -0.611 RESID 27 (S): HA 4.361 4.361 4.585 -0.224 RESID 27 (S): CA 57.663 57.663 57.248 0.415 RESID 27 (S): CB 63.870 63.870 63.087 0.782 RESID 28 (T): N 119.981 119.981 120.109 -0.128 RESID 28 (T): HA 4.322 4.322 4.406 -0.084 RESID 28 (T): CA 65.387 65.387 63.078 2.309 RESID 28 (T): CB 70.104 70.104 69.646 0.458 RESID 28 (T): H 7.452 7.452 7.799 -0.347 RESID 29 (T): N 120.236 120.236 121.710 -1.474 RESID 29 (T): HA 4.691 4.691 4.497 0.194 RESID 29 (T): CA 60.453 60.453 60.123 0.330 RESID 29 (T): CB 72.361 72.361 70.536 1.825 RESID 29 (T): H 8.663 8.663 7.984 0.679 RESID 30 (F): N 122.822 122.822 123.479 -0.657 RESID 30 (F): HA 3.714 3.714 4.018 -0.304 RESID 30 (F): CA 63.065 63.065 62.292 0.773 RESID 30 (F): CB 67.562 67.562 38.914 28.648 RESID 30 (F): H 9.725 9.725 8.962 0.763 RESID 31 (F): N 117.555 117.555 116.525 1.030 RESID 31 (F): HA 4.360 4.360 4.064 0.296 RESID 31 (F): CA 60.479 60.479 61.323 -0.844 RESID 31 (F): CB 66.849 66.849 37.678 29.171 RESID 31 (F): H 8.315 8.315 7.032 1.283 RESID 32 (E): N 119.405 119.405 118.887 0.518 RESID 32 (E): HA 3.960 3.960 3.981 -0.021 RESID 32 (E): CA 58.855 58.855 59.525 -0.670 RESID 32 (E): CB 58.480 58.480 29.029 29.451 RESID 32 (E): H 7.649 7.649 8.347 -0.698 RESID 33 (L): N 123.618 123.618 121.357 2.261 RESID 33 (L): HA 3.896 3.896 4.075 -0.179 RESID 33 (L): CA 58.128 58.128 57.539 0.589 RESID 33 (L): CB 69.053 69.053 41.621 27.431 RESID 33 (L): H 8.554 8.554 8.324 0.230 RESID 34 (Q): N 116.546 116.546 116.382 0.164 RESID 34 (Q): HA 4.260 4.260 3.786 0.474 RESID 34 (Q): CA 59.962 59.962 58.958 1.004 RESID 34 (Q): CB 57.616 57.616 27.993 29.623 RESID 34 (Q): H 8.039 8.039 7.922 0.117 RESID 35 (E): N 120.490 120.490 118.691 1.799 RESID 35 (E): HA 3.933 3.933 4.094 -0.161 RESID 35 (E): CA 59.440 59.440 58.810 0.630 RESID 35 (E): CB 57.435 57.435 29.462 27.973 RESID 35 (E): H 7.987 7.987 7.705 0.282 RESID 36 (S): N 117.702 117.702 117.273 0.429 RESID 36 (S): HA 4.143 4.143 4.228 -0.085 RESID 36 (S): CA 62.557 62.557 62.039 0.518 RESID 36 (S): CB 62.630 62.630 63.221 -0.591 RESID 36 (S): H 8.095 8.095 7.791 0.304 RESID 37 (I): N 122.697 122.697 121.315 1.382 RESID 37 (I): HA 3.432 3.432 3.902 -0.470 RESID 37 (I): CA 65.580 65.580 65.509 0.071 RESID 37 (I): CB 65.935 65.935 37.490 28.445 RESID 37 (I): H 8.164 8.164 7.849 0.315 RESID 38 (A): N 123.583 123.583 120.553 3.030 RESID 38 (A): HA 3.998 3.998 4.550 -0.552 RESID 38 (A): CA 55.877 55.877 54.333 1.544 RESID 38 (A): CB 74.478 74.478 18.490 55.988 RESID 38 (A): H 8.263 8.263 7.696 0.567 RESID 39 (R): N 118.128 118.128 116.545 1.583 RESID 39 (R): HA 3.993 3.993 4.235 -0.242 RESID 39 (R): CA 58.852 58.852 57.873 0.979 RESID 39 (R): CB 58.363 58.363 30.304 28.059 RESID 39 (R): H 8.006 8.006 7.700 0.306 RESID 40 (E): N 117.131 117.131 118.581 -1.450 RESID 40 (E): HA 3.883 3.883 4.024 -0.141 RESID 40 (E): CA 57.989 57.989 58.593 -0.604 RESID 40 (E): CB 57.917 57.917 29.944 27.973 RESID 40 (E): H 7.773 7.773 7.696 0.077 RESID 41 (F): N 122.915 122.915 116.469 6.446 RESID 41 (F): HA 4.847 4.847 4.672 0.175 RESID 41 (F): CA 56.120 56.120 56.695 -0.575 RESID 41 (F): CB 69.756 69.756 41.494 28.262 RESID 41 (F): H 8.086 8.086 8.136 -0.050 RESID 42 (N): N 118.354 118.354 118.507 -0.153 RESID 42 (N): HA 4.602 4.602 4.860 -0.258 RESID 42 (N): CA 54.314 54.314 52.740 1.574 RESID 42 (N): CB 64.807 64.807 38.852 25.955 RESID 42 (N): H 8.185 8.185 8.600 -0.415 RESID 43 (I): N 116.621 116.621 121.822 -5.201 RESID 43 (I): HA 4.547 4.547 4.472 0.075 RESID 43 (I): CA 57.400 57.400 57.582 -0.182 RESID 43 (I): CB 69.214 69.214 40.929 28.285 RESID 43 (I): H 6.172 6.172 7.869 -1.697 RESID 44 (P): HA 4.562 4.562 4.732 -0.170 RESID 44 (P): CA 61.300 61.300 61.644 -0.344 RESID 44 (P): CB 59.576 59.576 31.189 28.387 RESID 45 (P): HA 3.881 3.881 4.298 -0.417 RESID 45 (P): CA 66.607 66.607 65.094 1.513 RESID 45 (P): CB 60.209 60.209 31.816 28.393 RESID 46 (Y): N 121.669 121.669 113.012 8.657 RESID 46 (Y): HA 4.518 4.518 4.789 -0.271 RESID 46 (Y): CA 58.329 58.329 57.023 1.306 RESID 46 (Y): CB 64.336 64.336 37.220 27.116 RESID 46 (Y): H 7.150 7.150 7.635 -0.485 RESID 47 (L): N 119.536 119.536 117.963 1.573 RESID 47 (L): HA 4.477 4.477 4.462 0.015 RESID 47 (L): CA 53.606 53.606 54.101 -0.495 RESID 47 (L): CB 69.736 69.736 43.521 26.215 RESID 47 (L): H 7.476 7.476 7.135 0.341 RESID 48 (Q): N 116.917 116.917 119.327 -2.410 RESID 48 (Q): HA 3.927 3.927 4.461 -0.534 RESID 48 (Q): CA 56.199 56.199 54.641 1.558 RESID 48 (Q): CB 57.871 57.871 29.793 28.078 RESID 48 (Q): H 7.189 7.189 7.891 -0.702 RESID 49 (C): N 124.585 124.585 125.461 -0.876 RESID 49 (C): HA 4.655 4.655 4.709 -0.054 RESID 49 (C): CA 58.688 58.688 57.535 1.153 RESID 49 (C): CB 54.747 54.747 27.972 26.775 RESID 49 (C): H 8.148 8.148 8.335 -0.187 RESID 50 (I): N 119.534 119.534 129.312 -9.778 RESID 50 (I): HA 4.552 4.552 4.291 0.261 RESID 50 (I): CA 61.500 61.500 62.290 -0.790 RESID 50 (I): CB 67.671 67.671 39.083 28.588 RESID 50 (I): H 9.335 9.335 8.489 0.846 RESID 51 (R): N 125.219 125.219 121.715 3.504 RESID 51 (R): HA 5.577 5.577 5.048 0.529 RESID 51 (R): CA 54.366 54.366 54.563 -0.197 RESID 51 (R): CB 61.991 61.991 33.604 28.387 RESID 51 (R): H 9.063 9.063 8.286 0.777 RESID 52 (Y): N 118.759 118.759 119.958 -1.199 RESID 52 (Y): HA 5.254 5.254 5.015 0.239 RESID 52 (Y): CA 55.643 55.643 55.589 0.054 RESID 52 (Y): CB 70.577 70.577 41.192 29.385 RESID 52 (Y): H 9.272 9.272 8.303 0.969 RESID 53 (G): N 119.226 119.226 108.537 10.689 RESID 53 (G): CA 72.154 72.154 44.698 27.456 RESID 53 (G): H 8.597 8.597 8.635 -0.038 RESID 54 (F): N 116.392 116.392 119.610 -3.218 RESID 54 (F): HA 4.270 4.270 4.973 -0.703 RESID 54 (F): CA 56.337 56.337 54.673 1.664 RESID 54 (F): CB 70.011 70.011 39.964 30.047 RESID 54 (F): H 7.940 7.940 8.151 -0.211 RESID 55 (P): HA 3.885 3.885 4.822 -0.937 RESID 55 (P): CA 61.713 61.713 61.695 0.018 RESID 55 (P): CB 60.375 60.375 31.500 28.875 RESID 56 (P): HA 4.021 4.021 4.522 -0.501 RESID 56 (P): CA 63.430 63.430 62.170 1.260 RESID 56 (P): CB 60.184 60.184 32.051 28.133 RESID 57 (K): N 123.833 123.833 123.634 0.199 RESID 57 (K): HA 4.475 4.475 4.378 0.097 RESID 57 (K): CA 54.175 54.175 53.854 0.321 RESID 57 (K): CB 63.499 63.499 33.361 30.138 RESID 57 (K): H 8.704 8.704 7.942 0.762 RESID 58 (E): N 121.370 121.370 118.985 2.385 RESID 58 (E): HA 4.705 4.705 4.202 0.503 RESID 58 (E): CA 56.777 56.777 56.659 0.118 RESID 58 (E): CB 58.628 58.628 30.278 28.350 RESID 58 (E): H 8.518 8.518 8.620 -0.102 RESID 59 (L): N 117.064 117.064 119.322 -2.258 RESID 59 (L): HA 4.542 4.542 4.170 0.372 RESID 59 (L): CA 54.187 54.187 55.524 -1.337 RESID 59 (L): CB 69.879 69.879 41.383 28.496 RESID 59 (L): H 9.009 9.009 8.144 0.865 RESID 60 (M): N 126.192 126.192 123.984 2.208 RESID 60 (M): HA 4.710 4.710 4.384 0.326 RESID 60 (M): CA 52.662 52.662 53.517 -0.855 RESID 60 (M): CB 59.471 59.471 32.528 26.943 RESID 60 (M): H 8.198 8.198 7.982 0.216 RESID 61 (P): HA 2.698 2.698 3.775 -1.077 RESID 61 (P): CA 60.248 60.248 61.403 -1.155 RESID 61 (P): CB 58.362 58.362 30.503 27.859 RESID 62 (P): HA 4.212 4.212 4.338 -0.127 RESID 62 (P): CA 61.914 61.914 62.906 -0.992 RESID 62 (P): CB 60.190 60.190 32.414 27.776 RESID 63 (Q): N 120.199 120.199 114.568 5.631 RESID 63 (Q): HA 4.097 4.097 4.517 -0.420 RESID 63 (Q): CA 55.051 55.051 54.211 0.840 RESID 63 (Q): CB 57.870 57.870 30.738 27.132 RESID 63 (Q): H 8.311 8.311 8.179 0.132 RESID 64 (A): N 123.595 123.595 123.743 -0.148 RESID 64 (A): HA 4.207 4.207 4.563 -0.356 RESID 64 (A): CA 53.853 53.853 53.261 0.592 RESID 64 (A): CB 73.963 73.963 16.764 57.199 RESID 64 (A): H 8.334 8.334 8.528 -0.194 RESID 65 (G): N 125.164 125.164 111.367 13.797 RESID 65 (G): CA 73.464 73.464 45.209 28.255 RESID 65 (G): H 9.200 9.200 8.408 0.792 RESID 66 (M): N 119.677 119.677 120.802 -1.125 RESID 66 (M): HA 4.886 4.886 4.651 0.235 RESID 66 (M): CA 54.500 54.500 55.197 -0.697 RESID 66 (M): CB 59.677 59.677 33.459 26.218 RESID 66 (M): H 8.309 8.309 8.237 0.072 RESID 67 (E): N 119.772 119.772 120.998 -1.226 RESID 67 (E): HA 3.866 3.866 4.033 -0.167 RESID 67 (E): CA 60.893 60.893 59.411 1.482 RESID 67 (E): CB 56.684 56.684 29.249 27.435 RESID 67 (E): H 9.510 9.510 8.172 1.338 RESID 68 (K): N 116.591 116.591 116.126 0.465 RESID 68 (K): HA 4.499 4.499 4.350 0.149 RESID 68 (K): CA 55.650 55.650 56.925 -1.275 RESID 68 (K): CB 59.515 59.515 32.514 27.001 RESID 68 (K): H 8.573 8.573 8.305 0.268 RESID 69 (E): N 122.472 122.472 119.712 2.760 RESID 69 (E): HA 4.373 4.373 4.486 -0.113 RESID 69 (E): CA 54.660 54.660 54.417 0.243 RESID 69 (E): CB 57.464 57.464 29.448 28.016 RESID 69 (E): H 7.549 7.549 7.585 -0.036 RESID 70 (P): HA 4.380 4.380 4.430 -0.050 RESID 70 (P): CA 62.147 62.147 62.446 -0.299 RESID 70 (P): CB 60.027 60.027 32.596 27.431 RESID 71 (V): N 118.625 118.625 115.545 3.080 RESID 71 (V): HA 4.493 4.493 4.130 0.363 RESID 71 (V): CA 59.000 59.000 60.741 -1.741 RESID 71 (V): CB 59.909 59.909 30.748 29.160 RESID 71 (V): H 8.673 8.673 8.740 -0.067 RESID 72 (P): HA 4.634 4.634 4.316 0.318 RESID 72 (P): CA 63.337 63.337 63.609 -0.272 RESID 72 (P): CB 56.945 56.945 31.123 25.822 RESID 73 (L): N 119.683 119.683 118.445 1.238 RESID 73 (L): HA 4.481 4.481 4.647 -0.166 RESID 73 (L): CA 53.367 53.367 53.731 -0.364 RESID 73 (L): CB 72.501 72.501 43.076 29.425 RESID 73 (L): H 7.165 7.165 7.366 -0.201 RESID 74 (Q): N 121.748 121.748 117.288 4.460 RESID 74 (Q): HA 4.525 4.525 4.490 0.035 RESID 74 (Q): CA 53.399 53.399 54.044 -0.645 RESID 74 (Q): CB 59.539 59.539 32.210 27.329 RESID 74 (Q): H 9.337 9.337 8.569 0.768 RESID 75 (H): N 119.038 119.038 120.191 -1.153 RESID 75 (H): HA 4.157 4.157 4.322 -0.165 RESID 75 (H): CA 59.038 59.038 57.726 1.312 RESID 75 (H): CB 59.557 59.557 28.855 30.702 RESID 75 (H): H 8.830 8.830 8.536 0.294 RESID 76 (G): N 116.469 116.469 114.828 1.641 RESID 76 (G): CA 72.789 72.789 44.889 27.900 RESID 76 (G): H 8.767 8.767 9.148 -0.381 RESID 77 (D): N 121.741 121.741 121.311 0.430 RESID 77 (D): HA 4.647 4.647 4.977 -0.330 RESID 77 (D): CA 55.530 55.530 53.737 1.793 RESID 77 (D): CB 69.992 69.992 42.035 27.957 RESID 77 (D): H 8.130 8.130 8.212 -0.082 RESID 78 (R): N 117.852 117.852 116.967 0.885 RESID 78 (R): HA 5.336 5.336 4.680 0.656 RESID 78 (R): CA 54.360 54.360 54.958 -0.598 RESID 78 (R): CB 60.210 60.210 33.068 27.142 RESID 78 (R): H 8.349 8.349 8.382 -0.033 RESID 79 (I): N 119.389 119.389 116.044 3.345 RESID 79 (I): HA 5.252 5.252 5.212 0.040 RESID 79 (I): CA 59.321 59.321 59.446 -0.125 RESID 79 (I): CB 68.710 68.710 41.803 26.907 RESID 79 (I): H 9.002 9.002 8.092 0.910 RESID 80 (T): N 116.678 116.678 117.569 -0.891 RESID 80 (T): HA 5.363 5.363 4.831 0.532 RESID 80 (T): CA 59.609 59.609 61.454 -1.845 RESID 80 (T): CB 71.177 71.177 71.396 -0.219 RESID 80 (T): H 9.009 9.009 8.760 0.249 RESID 81 (I): N 122.867 122.867 125.529 -2.662 RESID 81 (I): HA 4.789 4.789 4.685 0.104 RESID 81 (I): CA 58.354 58.354 57.498 0.856 RESID 81 (I): CB 66.894 66.894 39.940 26.954 RESID 81 (I): H 8.828 8.828 9.059 -0.231 RESID 82 (E): N 117.213 117.213 123.209 -5.996 RESID 82 (E): HA 4.294 4.294 4.895 -0.601 RESID 82 (E): CA 54.121 54.121 54.210 -0.089 RESID 82 (E): CB 59.198 59.198 32.331 26.866 RESID 82 (E): H 9.050 9.050 8.177 0.873 RESID 83 (I): N 125.378 125.378 128.610 -3.232 RESID 83 (I): HA 4.178 4.178 4.228 -0.050 RESID 83 (I): CA 61.483 61.483 62.562 -1.079 RESID 83 (I): CB 65.926 65.926 37.286 28.640 RESID 83 (I): H 7.896 7.896 8.578 -0.682 RESID 84 (L): N 119.825 119.825 129.045 -9.220 RESID 84 (L): HA 4.234 4.234 4.360 -0.126 RESID 84 (L): CA 54.850 54.850 54.205 0.645 RESID 84 (L): CB 70.354 70.354 42.582 27.772 RESID 84 (L): H 9.019 9.019 8.486 0.533 RESID 85 (K): N 119.072 119.072 121.633 -2.561 RESID 85 (K): HA 4.230 4.230 4.384 -0.154 RESID 85 (K): CA 56.306 56.306 56.019 0.287 RESID 85 (K): CB 61.105 61.105 32.221 28.884 RESID 85 (K): H 8.176 8.176 8.438 -0.262 N HA C CA CB H RESID 8 (K): 3.467 0.655 ----- 0.332 28.315 0.639 RESID 9 (K): 4.999 0.103 ----- 0.879 26.798 3.914 RESID 10 (I): 0.609 -0.077 ----- -1.204 25.893 0.187 RESID 11 (R): 4.795 0.148 ----- 0.750 27.284 0.196 RESID 12 (I): 3.069 0.160 ----- -0.375 25.203 0.241 RESID 13 (T): -0.639 0.261 ----- -0.922 0.138 0.118 RESID 14 (T): 6.467 0.318 ----- 0.461 0.052 -0.300 RESID 15 (N): -7.094 0.381 ----- -1.436 27.695 -0.334 RESID 16 (D): -3.435 0.204 ----- -2.605 27.029 0.223 RESID 17 (G): 12.561 ----- ----- 29.132 ----- -0.430 RESID 18 (R): 1.996 -0.205 ----- 1.710 28.385 -0.684 RESID 19 (Q): -1.155 0.463 ----- -0.428 28.359 -0.118 RESID 20 (S): 0.679 -0.030 ----- -0.302 0.377 -0.080 RESID 21 (M): 1.955 -0.034 ----- -0.248 26.273 0.309 RESID 22 (V): 11.875 -0.229 ----- 0.626 27.931 0.255 RESID 23 (T): 4.852 0.300 ----- 2.050 0.835 0.240 RESID 24 (L): -8.459 0.709 ----- -3.552 29.600 1.403 RESID 25 (K): -6.682 0.352 ----- -1.556 28.543 0.663 RESID 26 (S): ----- -0.190 ----- 0.766 -0.611 ----- RESID 27 (S): ----- -0.224 ----- 0.415 0.782 ----- RESID 28 (T): -0.128 -0.084 ----- 2.309 0.458 -0.347 RESID 29 (T): -1.474 0.194 ----- 0.330 1.825 0.679 RESID 30 (F): -0.657 -0.304 ----- 0.773 28.648 0.763 RESID 31 (F): 1.030 0.296 ----- -0.844 29.171 1.283 RESID 32 (E): 0.518 -0.021 ----- -0.670 29.451 -0.698 RESID 33 (L): 2.261 -0.179 ----- 0.589 27.431 0.230 RESID 34 (Q): 0.164 0.474 ----- 1.004 29.623 0.117 RESID 35 (E): 1.799 -0.161 ----- 0.630 27.973 0.282 RESID 36 (S): 0.429 -0.085 ----- 0.518 -0.591 0.304 RESID 37 (I): 1.382 -0.470 ----- 0.071 28.445 0.315 RESID 38 (A): 3.030 -0.552 ----- 1.544 55.988 0.567 RESID 39 (R): 1.583 -0.242 ----- 0.979 28.059 0.306 RESID 40 (E): -1.450 -0.141 ----- -0.604 27.973 0.077 RESID 41 (F): 6.446 0.175 ----- -0.575 28.262 -0.050 RESID 42 (N): -0.153 -0.258 ----- 1.574 25.955 -0.415 RESID 43 (I): -5.201 0.075 ----- -0.182 28.285 -1.697 RESID 44 (P): ----- -0.170 ----- -0.344 28.387 ----- RESID 45 (P): ----- -0.417 ----- 1.513 28.393 ----- RESID 46 (Y): 8.657 -0.271 ----- 1.306 27.116 -0.485 RESID 47 (L): 1.573 0.015 ----- -0.495 26.215 0.341 RESID 48 (Q): -2.410 -0.534 ----- 1.558 28.078 -0.702 RESID 49 (C): -0.876 -0.054 ----- 1.153 26.775 -0.187 RESID 50 (I): -9.778 0.261 ----- -0.790 28.588 0.846 RESID 51 (R): 3.504 0.529 ----- -0.197 28.387 0.777 RESID 52 (Y): -1.199 0.239 ----- 0.054 29.385 0.969 RESID 53 (G): 10.689 ----- ----- 27.456 ----- -0.038 RESID 54 (F): -3.218 -0.703 ----- 1.664 30.047 -0.211 RESID 55 (P): ----- -0.937 ----- 0.018 28.875 ----- RESID 56 (P): ----- -0.501 ----- 1.260 28.133 ----- RESID 57 (K): 0.199 0.097 ----- 0.321 30.138 0.762 RESID 58 (E): 2.385 0.503 ----- 0.118 28.350 -0.102 RESID 59 (L): -2.258 0.372 ----- -1.337 28.496 0.865 RESID 60 (M): 2.208 0.326 ----- -0.855 26.943 0.216 RESID 61 (P): ----- -1.077 ----- -1.155 27.859 ----- RESID 62 (P): ----- -0.127 ----- -0.992 27.776 ----- RESID 63 (Q): 5.631 -0.420 ----- 0.840 27.132 0.132 RESID 64 (A): -0.148 -0.356 ----- 0.592 57.199 -0.194 RESID 65 (G): 13.797 ----- ----- 28.255 ----- 0.792 RESID 66 (M): -1.125 0.235 ----- -0.697 26.218 0.072 RESID 67 (E): -1.226 -0.167 ----- 1.482 27.435 1.338 RESID 68 (K): 0.465 0.149 ----- -1.275 27.001 0.268 RESID 69 (E): 2.760 -0.113 ----- 0.243 28.016 -0.036 RESID 70 (P): ----- -0.050 ----- -0.299 27.431 ----- RESID 71 (V): 3.080 0.363 ----- -1.741 29.160 -0.067 RESID 72 (P): ----- 0.318 ----- -0.272 25.822 ----- RESID 73 (L): 1.238 -0.166 ----- -0.364 29.425 -0.201 RESID 74 (Q): 4.460 0.035 ----- -0.645 27.329 0.768 RESID 75 (H): -1.153 -0.165 ----- 1.312 30.702 0.294 RESID 76 (G): 1.641 ----- ----- 27.900 ----- -0.381 RESID 77 (D): 0.430 -0.330 ----- 1.793 27.957 -0.082 RESID 78 (R): 0.885 0.656 ----- -0.598 27.142 -0.033 RESID 79 (I): 3.345 0.040 ----- -0.125 26.907 0.910 RESID 80 (T): -0.891 0.532 ----- -1.845 -0.219 0.249 RESID 81 (I): -2.662 0.104 ----- 0.856 26.954 -0.231 RESID 82 (E): -5.996 -0.601 ----- -0.089 26.866 0.873 RESID 83 (I): -3.232 -0.050 ----- -1.079 28.640 -0.682 RESID 84 (L): -9.220 -0.126 ----- 0.645 27.772 0.533 RESID 85 (K): -2.561 -0.154 ----- 0.287 28.884 -0.262 DATA CS_STAT_INFO N RMS: 4.629 ppm Count: 69 Average Difference: -0.850 +/- 4.583 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 83 Average Difference: -0.012 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.434 ppm Count: 79 Average Difference: -1.480 +/- 6.301 ppm DATA CS_STAT_INFO CB RMS: 27.248 ppm Count: 75 Average Difference: -25.022 +/- 10.859 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 69 Average Difference: -0.214 +/- 0.709 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 123.059 -2.821 RESID 7 (E): HA 4.578 4.578 4.555 0.023 RESID 7 (E): CA 55.704 55.704 56.126 -0.422 RESID 7 (E): CB 59.736 59.736 30.515 29.221 RESID 7 (E): H 7.976 7.976 8.497 -0.521 RESID 8 (K): N 120.431 120.431 117.896 2.535 RESID 8 (K): HA 4.830 4.830 4.182 0.648 RESID 8 (K): CA 54.660 54.660 54.604 0.056 RESID 8 (K): CB 63.562 63.562 34.967 28.595 RESID 8 (K): H 8.707 8.707 8.203 0.504 RESID 9 (K): N 126.665 126.665 122.935 3.730 RESID 9 (K): HA 5.170 5.170 4.972 0.198 RESID 9 (K): CA 55.514 55.514 54.676 0.838 RESID 9 (K): CB 61.898 61.898 34.641 27.257 RESID 9 (K): H 10.629 10.629 6.688 3.941 RESID 10 (I): N 123.016 123.016 122.524 0.492 RESID 10 (I): HA 4.723 4.723 4.776 -0.053 RESID 10 (I): CA 58.140 58.140 59.228 -1.088 RESID 10 (I): CB 68.558 68.558 42.658 25.900 RESID 10 (I): H 8.828 8.828 8.449 0.379 RESID 11 (R): N 125.651 125.651 120.850 4.801 RESID 11 (R): HA 4.861 4.861 4.666 0.195 RESID 11 (R): CA 55.788 55.788 54.954 0.834 RESID 11 (R): CB 60.330 60.330 32.846 27.484 RESID 11 (R): H 8.446 8.446 8.138 0.308 RESID 12 (I): N 123.974 123.974 122.551 1.423 RESID 12 (I): HA 4.866 4.866 4.741 0.125 RESID 12 (I): CA 60.430 60.430 60.596 -0.166 RESID 12 (I): CB 68.105 68.105 42.601 25.504 RESID 12 (I): H 8.890 8.890 8.371 0.519 RESID 13 (T): N 119.889 119.889 120.788 -0.899 RESID 13 (T): HA 5.386 5.386 5.234 0.152 RESID 13 (T): CA 60.384 60.384 61.565 -1.181 RESID 13 (T): CB 71.410 71.410 71.091 0.319 RESID 13 (T): H 8.214 8.214 8.229 -0.015 RESID 14 (T): N 125.798 125.798 119.226 6.572 RESID 14 (T): HA 5.287 5.287 4.977 0.310 RESID 14 (T): CA 59.790 59.790 59.154 0.636 RESID 14 (T): CB 70.925 70.925 70.764 0.161 RESID 14 (T): H 8.734 8.734 9.309 -0.575 RESID 15 (N): N 117.883 117.883 124.961 -7.078 RESID 15 (N): HA 4.708 4.708 4.329 0.379 RESID 15 (N): CA 54.199 54.199 55.667 -1.468 RESID 15 (N): CB 65.393 65.393 37.618 27.775 RESID 15 (N): H 8.566 8.566 9.023 -0.457 RESID 16 (D): N 116.156 116.156 119.802 -3.646 RESID 16 (D): HA 4.724 4.724 4.503 0.221 RESID 16 (D): CA 52.653 52.653 54.998 -2.345 RESID 16 (D): CB 68.439 68.439 41.527 26.912 RESID 16 (D): H 7.857 7.857 7.707 0.150 RESID 17 (G): N 118.313 118.313 107.843 10.470 RESID 17 (G): CA 73.920 73.920 44.851 29.069 RESID 17 (G): H 7.651 7.651 8.487 -0.836 RESID 18 (R): N 119.707 119.707 118.740 0.967 RESID 18 (R): HA 4.627 4.627 4.811 -0.184 RESID 18 (R): CA 55.843 55.843 54.670 1.173 RESID 18 (R): CB 61.281 61.281 33.063 28.218 RESID 18 (R): H 7.383 7.383 7.908 -0.525 RESID 19 (Q): N 117.857 117.857 120.334 -2.477 RESID 19 (Q): HA 5.714 5.714 5.409 0.305 RESID 19 (Q): CA 54.693 54.693 54.870 -0.176 RESID 19 (Q): CB 60.945 60.945 32.628 28.317 RESID 19 (Q): H 8.571 8.571 8.489 0.083 RESID 20 (S): N 116.086 116.086 115.503 0.583 RESID 20 (S): HA 4.600 4.600 4.711 -0.111 RESID 20 (S): CA 57.217 57.217 57.809 -0.592 RESID 20 (S): CB 65.892 65.892 65.543 0.349 RESID 20 (S): H 9.086 9.086 9.114 -0.028 RESID 21 (M): N 122.645 122.645 121.362 1.283 RESID 21 (M): HA 5.366 5.366 5.372 -0.006 RESID 21 (M): CA 54.020 54.020 54.597 -0.577 RESID 21 (M): CB 61.689 61.689 34.485 27.204 RESID 21 (M): H 8.476 8.476 8.390 0.086 RESID 22 (V): N 121.894 121.894 111.665 10.229 RESID 22 (V): HA 4.452 4.452 4.768 -0.316 RESID 22 (V): CA 60.203 60.203 59.966 0.237 RESID 22 (V): CB 63.106 63.106 34.814 28.292 RESID 22 (V): H 8.910 8.910 8.566 0.344 RESID 23 (T): N 120.969 120.969 116.043 4.926 RESID 23 (T): HA 4.716 4.716 4.470 0.246 RESID 23 (T): CA 62.179 62.179 60.332 1.847 RESID 23 (T): CB 69.100 69.100 68.217 0.883 RESID 23 (T): H 8.595 8.595 8.501 0.094 RESID 24 (L): N 116.072 116.072 123.654 -7.582 RESID 24 (L): HA 4.657 4.657 3.986 0.671 RESID 24 (L): CA 52.819 52.819 55.945 -3.126 RESID 24 (L): CB 71.796 71.796 42.257 29.539 RESID 24 (L): H 9.293 9.293 7.919 1.374 RESID 25 (K): N 119.011 119.011 125.203 -6.192 RESID 25 (K): HA 4.684 4.684 4.295 0.389 RESID 25 (K): CA 55.578 55.578 57.441 -1.863 RESID 25 (K): CB 61.903 61.903 33.230 28.673 RESID 25 (K): H 8.465 8.465 7.902 0.563 RESID 26 (S): HA 3.938 3.938 4.137 -0.199 RESID 26 (S): CA 62.044 62.044 61.946 0.098 RESID 26 (S): CB 62.438 62.438 63.219 -0.781 RESID 27 (S): HA 4.361 4.361 4.497 -0.136 RESID 27 (S): CA 57.663 57.663 56.893 0.770 RESID 27 (S): CB 63.870 63.870 62.426 1.444 RESID 28 (T): N 119.981 119.981 121.248 -1.267 RESID 28 (T): HA 4.322 4.322 4.652 -0.330 RESID 28 (T): CA 65.387 65.387 63.065 2.322 RESID 28 (T): CB 70.104 70.104 69.264 0.840 RESID 28 (T): H 7.452 7.452 7.728 -0.276 RESID 29 (T): N 120.236 120.236 122.036 -1.800 RESID 29 (T): HA 4.691 4.691 4.399 0.292 RESID 29 (T): CA 60.453 60.453 60.641 -0.188 RESID 29 (T): CB 72.361 72.361 70.464 1.897 RESID 29 (T): H 8.663 8.663 8.031 0.632 RESID 30 (F): N 122.822 122.822 124.068 -1.246 RESID 30 (F): HA 3.714 3.714 4.037 -0.323 RESID 30 (F): CA 63.065 63.065 61.439 1.626 RESID 30 (F): CB 67.562 67.562 38.843 28.719 RESID 30 (F): H 9.725 9.725 9.119 0.606 RESID 31 (F): N 117.555 117.555 116.639 0.916 RESID 31 (F): HA 4.360 4.360 4.130 0.230 RESID 31 (F): CA 60.479 60.479 61.525 -1.046 RESID 31 (F): CB 66.849 66.849 38.365 28.484 RESID 31 (F): H 8.315 8.315 7.237 1.078 RESID 32 (E): N 119.405 119.405 119.525 -0.120 RESID 32 (E): HA 3.960 3.960 3.993 -0.033 RESID 32 (E): CA 58.855 58.855 59.212 -0.357 RESID 32 (E): CB 58.480 58.480 29.487 28.993 RESID 32 (E): H 7.649 7.649 7.927 -0.278 RESID 33 (L): N 123.618 123.618 120.749 2.869 RESID 33 (L): HA 3.896 3.896 4.029 -0.133 RESID 33 (L): CA 58.128 58.128 57.927 0.201 RESID 33 (L): CB 69.053 69.053 41.683 27.370 RESID 33 (L): H 8.554 8.554 8.389 0.165 RESID 34 (Q): N 116.546 116.546 116.547 -0.001 RESID 34 (Q): HA 4.260 4.260 3.780 0.480 RESID 34 (Q): CA 59.962 59.962 58.953 1.008 RESID 34 (Q): CB 57.616 57.616 28.081 29.535 RESID 34 (Q): H 8.039 8.039 7.643 0.396 RESID 35 (E): N 120.490 120.490 118.262 2.228 RESID 35 (E): HA 3.933 3.933 4.169 -0.236 RESID 35 (E): CA 59.440 59.440 58.243 1.197 RESID 35 (E): CB 57.435 57.435 29.538 27.897 RESID 35 (E): H 7.987 7.987 7.671 0.316 RESID 36 (S): N 117.702 117.702 116.907 0.795 RESID 36 (S): HA 4.143 4.143 4.246 -0.103 RESID 36 (S): CA 62.557 62.557 61.638 0.919 RESID 36 (S): CB 62.630 62.630 63.145 -0.515 RESID 36 (S): H 8.095 8.095 7.627 0.468 RESID 37 (I): N 122.697 122.697 123.116 -0.419 RESID 37 (I): HA 3.432 3.432 3.809 -0.377 RESID 37 (I): CA 65.580 65.580 65.213 0.367 RESID 37 (I): CB 65.935 65.935 37.414 28.520 RESID 37 (I): H 8.164 8.164 7.874 0.290 RESID 38 (A): N 123.583 123.583 120.424 3.159 RESID 38 (A): HA 3.998 3.998 4.581 -0.583 RESID 38 (A): CA 55.877 55.877 54.266 1.611 RESID 38 (A): CB 74.478 74.478 18.499 55.979 RESID 38 (A): H 8.263 8.263 7.675 0.588 RESID 39 (R): N 118.128 118.128 117.169 0.959 RESID 39 (R): HA 3.993 3.993 4.264 -0.271 RESID 39 (R): CA 58.852 58.852 57.909 0.943 RESID 39 (R): CB 58.363 58.363 30.563 27.800 RESID 39 (R): H 8.006 8.006 7.938 0.068 RESID 40 (E): N 117.131 117.131 118.082 -0.951 RESID 40 (E): HA 3.883 3.883 4.135 -0.252 RESID 40 (E): CA 57.989 57.989 58.970 -0.981 RESID 40 (E): CB 57.917 57.917 30.464 27.453 RESID 40 (E): H 7.773 7.773 7.828 -0.055 RESID 41 (F): N 122.915 122.915 115.643 7.272 RESID 41 (F): HA 4.847 4.847 4.647 0.200 RESID 41 (F): CA 56.120 56.120 56.650 -0.530 RESID 41 (F): CB 69.756 69.756 41.351 28.405 RESID 41 (F): H 8.086 8.086 8.220 -0.133 RESID 42 (N): N 118.354 118.354 119.027 -0.673 RESID 42 (N): HA 4.602 4.602 4.811 -0.208 RESID 42 (N): CA 54.314 54.314 52.925 1.389 RESID 42 (N): CB 64.807 64.807 38.658 26.149 RESID 42 (N): H 8.185 8.185 8.641 -0.456 RESID 43 (I): N 116.621 116.621 121.135 -4.514 RESID 43 (I): HA 4.547 4.547 4.551 -0.004 RESID 43 (I): CA 57.400 57.400 57.587 -0.187 RESID 43 (I): CB 69.214 69.214 40.914 28.300 RESID 43 (I): H 6.172 6.172 7.617 -1.445 RESID 44 (P): HA 4.562 4.562 4.687 -0.125 RESID 44 (P): CA 61.300 61.300 61.807 -0.507 RESID 44 (P): CB 59.576 59.576 30.793 28.783 RESID 45 (P): HA 3.881 3.881 4.436 -0.555 RESID 45 (P): CA 66.607 66.607 64.866 1.741 RESID 45 (P): CB 60.209 60.209 31.856 28.353 RESID 46 (Y): N 121.669 121.669 111.915 9.754 RESID 46 (Y): HA 4.518 4.518 4.626 -0.108 RESID 46 (Y): CA 58.329 58.329 57.799 0.530 RESID 46 (Y): CB 64.336 64.336 37.156 27.180 RESID 46 (Y): H 7.150 7.150 7.821 -0.671 RESID 47 (L): N 119.536 119.536 117.623 1.913 RESID 47 (L): HA 4.477 4.477 4.430 0.047 RESID 47 (L): CA 53.606 53.606 53.683 -0.077 RESID 47 (L): CB 69.736 69.736 43.354 26.382 RESID 47 (L): H 7.476 7.476 6.863 0.613 RESID 48 (Q): N 116.917 116.917 118.848 -1.931 RESID 48 (Q): HA 3.927 3.927 4.428 -0.501 RESID 48 (Q): CA 56.199 56.199 54.952 1.247 RESID 48 (Q): CB 57.871 57.871 29.619 28.252 RESID 48 (Q): H 7.189 7.189 7.761 -0.572 RESID 49 (C): N 124.585 124.585 125.233 -0.648 RESID 49 (C): HA 4.655 4.655 4.666 -0.011 RESID 49 (C): CA 58.688 58.688 57.228 1.460 RESID 49 (C): CB 54.747 54.747 27.554 27.193 RESID 49 (C): H 8.148 8.148 8.327 -0.179 RESID 50 (I): N 119.534 119.534 129.624 -10.090 RESID 50 (I): HA 4.552 4.552 4.281 0.271 RESID 50 (I): CA 61.500 61.500 62.364 -0.864 RESID 50 (I): CB 67.671 67.671 39.097 28.573 RESID 50 (I): H 9.335 9.335 8.466 0.869 RESID 51 (R): N 125.219 125.219 120.814 4.405 RESID 51 (R): HA 5.577 5.577 5.183 0.394 RESID 51 (R): CA 54.366 54.366 54.338 0.028 RESID 51 (R): CB 61.991 61.991 34.273 27.718 RESID 51 (R): H 9.063 9.063 8.270 0.793 RESID 52 (Y): N 118.759 118.759 119.582 -0.823 RESID 52 (Y): HA 5.254 5.254 4.918 0.336 RESID 52 (Y): CA 55.643 55.643 56.057 -0.414 RESID 52 (Y): CB 70.577 70.577 41.251 29.326 RESID 52 (Y): H 9.272 9.272 7.700 1.572 RESID 53 (G): N 119.226 119.226 107.856 11.370 RESID 53 (G): CA 72.154 72.154 44.934 27.220 RESID 53 (G): H 8.597 8.597 8.670 -0.073 RESID 54 (F): N 116.392 116.392 118.836 -2.444 RESID 54 (F): HA 4.270 4.270 4.855 -0.585 RESID 54 (F): CA 56.337 56.337 55.229 1.108 RESID 54 (F): CB 70.011 70.011 40.453 29.558 RESID 54 (F): H 7.940 7.940 8.149 -0.209 RESID 55 (P): HA 3.885 3.885 4.872 -0.987 RESID 55 (P): CA 61.713 61.713 61.542 0.171 RESID 55 (P): CB 60.375 60.375 31.391 28.984 RESID 56 (P): HA 4.021 4.021 4.260 -0.239 RESID 56 (P): CA 63.430 63.430 63.109 0.321 RESID 56 (P): CB 60.184 60.184 31.849 28.335 RESID 57 (K): N 123.833 123.833 125.780 -1.947 RESID 57 (K): HA 4.475 4.475 4.320 0.155 RESID 57 (K): CA 54.175 54.175 54.929 -0.754 RESID 57 (K): CB 63.499 63.499 33.305 30.194 RESID 57 (K): H 8.704 8.704 8.071 0.633 RESID 58 (E): N 121.370 121.370 119.325 2.045 RESID 58 (E): HA 4.705 4.705 4.345 0.360 RESID 58 (E): CA 56.777 56.777 56.209 0.568 RESID 58 (E): CB 58.628 58.628 30.052 28.576 RESID 58 (E): H 8.518 8.518 8.546 -0.028 RESID 59 (L): N 117.064 117.064 119.568 -2.504 RESID 59 (L): HA 4.542 4.542 4.194 0.348 RESID 59 (L): CA 54.187 54.187 55.513 -1.326 RESID 59 (L): CB 69.879 69.879 41.154 28.725 RESID 59 (L): H 9.009 9.009 8.028 0.981 RESID 60 (M): N 126.192 126.192 124.853 1.339 RESID 60 (M): HA 4.710 4.710 4.348 0.362 RESID 60 (M): CA 52.662 52.662 54.149 -1.487 RESID 60 (M): CB 59.471 59.471 32.352 27.119 RESID 60 (M): H 8.198 8.198 8.203 -0.005 RESID 61 (P): HA 2.698 2.698 4.025 -1.327 RESID 61 (P): CA 60.248 60.248 61.013 -0.765 RESID 61 (P): CB 58.362 58.362 31.121 27.241 RESID 62 (P): HA 4.212 4.212 4.396 -0.184 RESID 62 (P): CA 61.914 61.914 62.736 -0.822 RESID 62 (P): CB 60.190 60.190 32.639 27.551 RESID 63 (Q): N 120.199 120.199 114.797 5.402 RESID 63 (Q): HA 4.097 4.097 4.597 -0.500 RESID 63 (Q): CA 55.051 55.051 54.376 0.675 RESID 63 (Q): CB 57.870 57.870 30.166 27.703 RESID 63 (Q): H 8.311 8.311 8.056 0.255 RESID 64 (A): N 123.595 123.595 122.194 1.401 RESID 64 (A): HA 4.207 4.207 4.136 0.071 RESID 64 (A): CA 53.853 53.853 53.729 0.124 RESID 64 (A): CB 73.963 73.963 16.689 57.275 RESID 64 (A): H 8.334 8.334 8.577 -0.243 RESID 65 (G): N 125.164 125.164 112.427 12.737 RESID 65 (G): CA 73.464 73.464 45.193 28.271 RESID 65 (G): H 9.200 9.200 8.378 0.822 RESID 66 (M): N 119.677 119.677 120.748 -1.071 RESID 66 (M): HA 4.886 4.886 4.579 0.307 RESID 66 (M): CA 54.500 54.500 56.565 -2.065 RESID 66 (M): CB 59.677 59.677 33.892 25.785 RESID 66 (M): H 8.309 8.309 7.961 0.348 RESID 67 (E): N 119.772 119.772 120.832 -1.060 RESID 67 (E): HA 3.866 3.866 4.259 -0.393 RESID 67 (E): CA 60.893 60.893 59.321 1.572 RESID 67 (E): CB 56.684 56.684 29.392 27.292 RESID 67 (E): H 9.510 9.510 8.343 1.167 RESID 68 (K): N 116.591 116.591 116.744 -0.153 RESID 68 (K): HA 4.499 4.499 4.301 0.198 RESID 68 (K): CA 55.650 55.650 57.482 -1.832 RESID 68 (K): CB 59.515 59.515 32.373 27.142 RESID 68 (K): H 8.573 8.573 8.322 0.251 RESID 69 (E): N 122.472 122.472 119.552 2.920 RESID 69 (E): HA 4.373 4.373 4.436 -0.063 RESID 69 (E): CA 54.660 54.660 54.469 0.191 RESID 69 (E): CB 57.464 57.464 30.323 27.140 RESID 69 (E): H 7.549 7.549 7.855 -0.306 RESID 70 (P): HA 4.380 4.380 4.462 -0.082 RESID 70 (P): CA 62.147 62.147 62.506 -0.359 RESID 70 (P): CB 60.027 60.027 32.443 27.584 RESID 71 (V): N 118.625 118.625 116.002 2.623 RESID 71 (V): HA 4.493 4.493 4.158 0.335 RESID 71 (V): CA 59.000 59.000 59.237 -0.237 RESID 71 (V): CB 59.909 59.909 29.824 30.085 RESID 71 (V): H 8.673 8.673 8.522 0.151 RESID 72 (P): HA 4.634 4.634 4.280 0.354 RESID 72 (P): CA 63.337 63.337 63.907 -0.570 RESID 72 (P): CB 56.945 56.945 31.482 25.463 RESID 73 (L): N 119.683 119.683 118.338 1.345 RESID 73 (L): HA 4.481 4.481 4.517 -0.036 RESID 73 (L): CA 53.367 53.367 53.905 -0.538 RESID 73 (L): CB 72.501 72.501 43.127 29.374 RESID 73 (L): H 7.165 7.165 7.269 -0.104 RESID 74 (Q): N 121.748 121.748 117.711 4.037 RESID 74 (Q): HA 4.525 4.525 4.580 -0.055 RESID 74 (Q): CA 53.399 53.399 53.625 -0.226 RESID 74 (Q): CB 59.539 59.539 33.029 26.510 RESID 74 (Q): H 9.337 9.337 8.975 0.362 RESID 75 (H): N 119.038 119.038 120.801 -1.763 RESID 75 (H): HA 4.157 4.157 4.279 -0.122 RESID 75 (H): CA 59.038 59.038 58.368 0.670 RESID 75 (H): CB 59.557 59.557 28.343 31.215 RESID 75 (H): H 8.830 8.830 8.621 0.209 RESID 76 (G): N 116.469 116.469 115.207 1.262 RESID 76 (G): CA 72.789 72.789 44.880 27.909 RESID 76 (G): H 8.767 8.767 9.099 -0.332 RESID 77 (D): N 121.741 121.741 121.678 0.063 RESID 77 (D): HA 4.647 4.647 4.993 -0.346 RESID 77 (D): CA 55.530 55.530 53.592 1.938 RESID 77 (D): CB 69.992 69.992 42.479 27.513 RESID 77 (D): H 8.130 8.130 8.326 -0.196 RESID 78 (R): N 117.852 117.852 116.312 1.540 RESID 78 (R): HA 5.336 5.336 4.858 0.478 RESID 78 (R): CA 54.360 54.360 54.877 -0.516 RESID 78 (R): CB 60.210 60.210 33.324 26.886 RESID 78 (R): H 8.349 8.349 8.424 -0.075 RESID 79 (I): N 119.389 119.389 114.898 4.491 RESID 79 (I): HA 5.252 5.252 5.202 0.050 RESID 79 (I): CA 59.321 59.321 59.332 -0.011 RESID 79 (I): CB 68.710 68.710 41.799 26.911 RESID 79 (I): H 9.002 9.002 8.415 0.587 RESID 80 (T): N 116.678 116.678 117.623 -0.945 RESID 80 (T): HA 5.363 5.363 4.972 0.391 RESID 80 (T): CA 59.609 59.609 61.075 -1.466 RESID 80 (T): CB 71.177 71.177 70.650 0.527 RESID 80 (T): H 9.009 9.009 8.535 0.474 RESID 81 (I): N 122.867 122.867 125.495 -2.628 RESID 81 (I): HA 4.789 4.789 4.669 0.120 RESID 81 (I): CA 58.354 58.354 57.725 0.629 RESID 81 (I): CB 66.894 66.894 40.098 26.796 RESID 81 (I): H 8.828 8.828 9.074 -0.246 RESID 82 (E): N 117.213 117.213 122.807 -5.594 RESID 82 (E): HA 4.294 4.294 4.833 -0.539 RESID 82 (E): CA 54.121 54.121 54.325 -0.204 RESID 82 (E): CB 59.198 59.198 32.334 26.863 RESID 82 (E): H 9.050 9.050 8.145 0.905 RESID 83 (I): N 125.378 125.378 128.471 -3.093 RESID 83 (I): HA 4.178 4.178 4.173 0.005 RESID 83 (I): CA 61.483 61.483 62.673 -1.190 RESID 83 (I): CB 65.926 65.926 37.262 28.664 RESID 83 (I): H 7.896 7.896 8.474 -0.578 RESID 84 (L): N 119.825 119.825 128.760 -8.935 RESID 84 (L): HA 4.234 4.234 4.368 -0.134 RESID 84 (L): CA 54.850 54.850 54.147 0.703 RESID 84 (L): CB 70.354 70.354 42.639 27.715 RESID 84 (L): H 9.019 9.019 8.733 0.286 RESID 85 (K): N 119.072 119.072 121.725 -2.653 RESID 85 (K): HA 4.230 4.230 4.406 -0.176 RESID 85 (K): CA 56.306 56.306 55.743 0.563 RESID 85 (K): CB 61.105 61.105 31.816 29.290 RESID 85 (K): H 8.176 8.176 8.352 -0.176 N HA C CA CB H RESID 8 (K): 2.535 0.648 ----- 0.056 28.595 0.504 RESID 9 (K): 3.730 0.198 ----- 0.838 27.257 3.941 RESID 10 (I): 0.492 -0.053 ----- -1.088 25.900 0.379 RESID 11 (R): 4.801 0.195 ----- 0.834 27.484 0.308 RESID 12 (I): 1.423 0.125 ----- -0.166 25.504 0.519 RESID 13 (T): -0.899 0.152 ----- -1.181 0.319 -0.015 RESID 14 (T): 6.572 0.310 ----- 0.636 0.161 -0.575 RESID 15 (N): -7.078 0.379 ----- -1.468 27.775 -0.457 RESID 16 (D): -3.646 0.221 ----- -2.345 26.912 0.150 RESID 17 (G): 10.470 ----- ----- 29.069 ----- -0.836 RESID 18 (R): 0.967 -0.184 ----- 1.173 28.218 -0.525 RESID 19 (Q): -2.477 0.305 ----- -0.176 28.317 0.083 RESID 20 (S): 0.583 -0.111 ----- -0.592 0.349 -0.028 RESID 21 (M): 1.283 -0.006 ----- -0.577 27.204 0.086 RESID 22 (V): 10.229 -0.316 ----- 0.237 28.292 0.344 RESID 23 (T): 4.926 0.246 ----- 1.847 0.883 0.094 RESID 24 (L): -7.582 0.671 ----- -3.126 29.539 1.374 RESID 25 (K): -6.192 0.389 ----- -1.863 28.673 0.563 RESID 26 (S): ----- -0.199 ----- 0.098 -0.781 ----- RESID 27 (S): ----- -0.136 ----- 0.770 1.444 ----- RESID 28 (T): -1.267 -0.330 ----- 2.322 0.840 -0.276 RESID 29 (T): -1.800 0.292 ----- -0.188 1.897 0.632 RESID 30 (F): -1.246 -0.323 ----- 1.626 28.719 0.606 RESID 31 (F): 0.916 0.230 ----- -1.046 28.484 1.078 RESID 32 (E): -0.120 -0.033 ----- -0.357 28.993 -0.278 RESID 33 (L): 2.869 -0.133 ----- 0.201 27.370 0.165 RESID 34 (Q): -0.001 0.480 ----- 1.008 29.535 0.396 RESID 35 (E): 2.228 -0.236 ----- 1.197 27.897 0.316 RESID 36 (S): 0.795 -0.103 ----- 0.919 -0.515 0.468 RESID 37 (I): -0.419 -0.377 ----- 0.367 28.520 0.290 RESID 38 (A): 3.159 -0.583 ----- 1.611 55.979 0.588 RESID 39 (R): 0.959 -0.271 ----- 0.943 27.800 0.068 RESID 40 (E): -0.951 -0.252 ----- -0.981 27.453 -0.055 RESID 41 (F): 7.272 0.200 ----- -0.530 28.405 -0.133 RESID 42 (N): -0.673 -0.208 ----- 1.389 26.149 -0.456 RESID 43 (I): -4.514 -0.004 ----- -0.187 28.300 -1.445 RESID 44 (P): ----- -0.125 ----- -0.507 28.783 ----- RESID 45 (P): ----- -0.555 ----- 1.741 28.353 ----- RESID 46 (Y): 9.754 -0.108 ----- 0.530 27.180 -0.671 RESID 47 (L): 1.913 0.047 ----- -0.077 26.382 0.613 RESID 48 (Q): -1.931 -0.501 ----- 1.247 28.252 -0.572 RESID 49 (C): -0.648 -0.011 ----- 1.460 27.193 -0.179 RESID 50 (I): -10.090 0.271 ----- -0.864 28.573 0.869 RESID 51 (R): 4.405 0.394 ----- 0.028 27.718 0.793 RESID 52 (Y): -0.823 0.336 ----- -0.414 29.326 1.572 RESID 53 (G): 11.370 ----- ----- 27.220 ----- -0.073 RESID 54 (F): -2.444 -0.585 ----- 1.108 29.558 -0.209 RESID 55 (P): ----- -0.987 ----- 0.171 28.984 ----- RESID 56 (P): ----- -0.239 ----- 0.321 28.335 ----- RESID 57 (K): -1.947 0.155 ----- -0.754 30.194 0.633 RESID 58 (E): 2.045 0.360 ----- 0.568 28.576 -0.028 RESID 59 (L): -2.504 0.348 ----- -1.326 28.725 0.981 RESID 60 (M): 1.339 0.362 ----- -1.487 27.119 -0.005 RESID 61 (P): ----- -1.327 ----- -0.765 27.241 ----- RESID 62 (P): ----- -0.184 ----- -0.822 27.551 ----- RESID 63 (Q): 5.402 -0.500 ----- 0.675 27.703 0.255 RESID 64 (A): 1.401 0.071 ----- 0.124 57.275 -0.243 RESID 65 (G): 12.737 ----- ----- 28.271 ----- 0.822 RESID 66 (M): -1.071 0.307 ----- -2.065 25.785 0.348 RESID 67 (E): -1.060 -0.393 ----- 1.572 27.292 1.167 RESID 68 (K): -0.153 0.198 ----- -1.832 27.142 0.251 RESID 69 (E): 2.920 -0.063 ----- 0.191 27.140 -0.306 RESID 70 (P): ----- -0.082 ----- -0.359 27.584 ----- RESID 71 (V): 2.623 0.335 ----- -0.237 30.085 0.151 RESID 72 (P): ----- 0.354 ----- -0.570 25.463 ----- RESID 73 (L): 1.345 -0.036 ----- -0.538 29.374 -0.104 RESID 74 (Q): 4.037 -0.055 ----- -0.226 26.510 0.362 RESID 75 (H): -1.763 -0.122 ----- 0.670 31.215 0.209 RESID 76 (G): 1.262 ----- ----- 27.909 ----- -0.332 RESID 77 (D): 0.063 -0.346 ----- 1.938 27.513 -0.196 RESID 78 (R): 1.540 0.478 ----- -0.516 26.886 -0.075 RESID 79 (I): 4.491 0.050 ----- -0.011 26.911 0.587 RESID 80 (T): -0.945 0.391 ----- -1.466 0.527 0.474 RESID 81 (I): -2.628 0.120 ----- 0.629 26.796 -0.246 RESID 82 (E): -5.594 -0.539 ----- -0.204 26.863 0.905 RESID 83 (I): -3.093 0.005 ----- -1.190 28.664 -0.578 RESID 84 (L): -8.935 -0.134 ----- 0.703 27.715 0.286 RESID 85 (K): -2.653 -0.176 ----- 0.563 29.290 -0.176 DATA CS_STAT_INFO N RMS: 4.471 ppm Count: 69 Average Difference: -0.651 +/- 4.456 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 83 Average Difference: -0.007 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.416 ppm Count: 79 Average Difference: -1.421 +/- 6.296 ppm DATA CS_STAT_INFO CB RMS: 27.253 ppm Count: 75 Average Difference: -25.052 +/- 10.802 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 69 Average Difference: -0.212 +/- 0.705 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 122.473 -2.235 RESID 7 (E): HA 4.578 4.578 4.865 -0.287 RESID 7 (E): CA 55.704 55.704 55.406 0.298 RESID 7 (E): CB 59.736 59.736 31.171 28.565 RESID 7 (E): H 7.976 7.976 8.398 -0.422 RESID 8 (K): N 120.431 120.431 117.477 2.954 RESID 8 (K): HA 4.830 4.830 4.101 0.729 RESID 8 (K): CA 54.660 54.660 54.446 0.214 RESID 8 (K): CB 63.562 63.562 34.833 28.729 RESID 8 (K): H 8.707 8.707 8.442 0.265 RESID 9 (K): N 126.665 126.665 122.026 4.639 RESID 9 (K): HA 5.170 5.170 5.082 0.088 RESID 9 (K): CA 55.514 55.514 54.809 0.705 RESID 9 (K): CB 61.898 61.898 34.828 27.070 RESID 9 (K): H 10.629 10.629 7.063 3.566 RESID 10 (I): N 123.016 123.016 122.745 0.271 RESID 10 (I): HA 4.723 4.723 4.707 0.016 RESID 10 (I): CA 58.140 58.140 59.304 -1.164 RESID 10 (I): CB 68.558 68.558 42.626 25.932 RESID 10 (I): H 8.828 8.828 8.533 0.295 RESID 11 (R): N 125.651 125.651 121.059 4.592 RESID 11 (R): HA 4.861 4.861 4.762 0.099 RESID 11 (R): CA 55.788 55.788 55.096 0.692 RESID 11 (R): CB 60.330 60.330 33.098 27.232 RESID 11 (R): H 8.446 8.446 8.065 0.381 RESID 12 (I): N 123.974 123.974 121.330 2.644 RESID 12 (I): HA 4.866 4.866 4.823 0.043 RESID 12 (I): CA 60.430 60.430 60.753 -0.323 RESID 12 (I): CB 68.105 68.105 42.952 25.153 RESID 12 (I): H 8.890 8.890 8.851 0.039 RESID 13 (T): N 119.889 119.889 120.696 -0.807 RESID 13 (T): HA 5.386 5.386 5.118 0.268 RESID 13 (T): CA 60.384 60.384 61.431 -1.047 RESID 13 (T): CB 71.410 71.410 71.006 0.404 RESID 13 (T): H 8.214 8.214 8.312 -0.098 RESID 14 (T): N 125.798 125.798 118.394 7.404 RESID 14 (T): HA 5.287 5.287 4.793 0.494 RESID 14 (T): CA 59.790 59.790 59.177 0.613 RESID 14 (T): CB 70.925 70.925 70.606 0.319 RESID 14 (T): H 8.734 8.734 9.005 -0.271 RESID 15 (N): N 117.883 117.883 124.869 -6.986 RESID 15 (N): HA 4.708 4.708 4.317 0.391 RESID 15 (N): CA 54.199 54.199 55.723 -1.524 RESID 15 (N): CB 65.393 65.393 38.113 27.280 RESID 15 (N): H 8.566 8.566 9.212 -0.646 RESID 16 (D): N 116.156 116.156 119.234 -3.078 RESID 16 (D): HA 4.724 4.724 4.455 0.269 RESID 16 (D): CA 52.653 52.653 54.878 -2.225 RESID 16 (D): CB 68.439 68.439 41.209 27.230 RESID 16 (D): H 7.857 7.857 7.739 0.118 RESID 17 (G): N 118.313 118.313 106.925 11.388 RESID 17 (G): CA 73.920 73.920 44.809 29.111 RESID 17 (G): H 7.651 7.651 8.253 -0.602 RESID 18 (R): N 119.707 119.707 117.991 1.716 RESID 18 (R): HA 4.627 4.627 4.835 -0.208 RESID 18 (R): CA 55.843 55.843 54.208 1.635 RESID 18 (R): CB 61.281 61.281 32.979 28.302 RESID 18 (R): H 7.383 7.383 8.040 -0.657 RESID 19 (Q): N 117.857 117.857 120.527 -2.670 RESID 19 (Q): HA 5.714 5.714 5.428 0.286 RESID 19 (Q): CA 54.693 54.693 54.707 -0.014 RESID 19 (Q): CB 60.945 60.945 32.494 28.451 RESID 19 (Q): H 8.571 8.571 8.709 -0.138 RESID 20 (S): N 116.086 116.086 115.399 0.687 RESID 20 (S): HA 4.600 4.600 4.694 -0.094 RESID 20 (S): CA 57.217 57.217 57.363 -0.146 RESID 20 (S): CB 65.892 65.892 64.969 0.923 RESID 20 (S): H 9.086 9.086 9.292 -0.206 RESID 21 (M): N 122.645 122.645 119.835 2.810 RESID 21 (M): HA 5.366 5.366 5.400 -0.034 RESID 21 (M): CA 54.020 54.020 54.008 0.013 RESID 21 (M): CB 61.689 61.689 35.586 26.103 RESID 21 (M): H 8.476 8.476 8.212 0.264 RESID 22 (V): N 121.894 121.894 110.199 11.695 RESID 22 (V): HA 4.452 4.452 4.671 -0.219 RESID 22 (V): CA 60.203 60.203 59.625 0.578 RESID 22 (V): CB 63.106 63.106 35.029 28.077 RESID 22 (V): H 8.910 8.910 8.557 0.353 RESID 23 (T): N 120.969 120.969 116.143 4.826 RESID 23 (T): HA 4.716 4.716 4.446 0.270 RESID 23 (T): CA 62.179 62.179 60.233 1.946 RESID 23 (T): CB 69.100 69.100 68.181 0.919 RESID 23 (T): H 8.595 8.595 8.345 0.250 RESID 24 (L): N 116.072 116.072 124.827 -8.755 RESID 24 (L): HA 4.657 4.657 3.967 0.690 RESID 24 (L): CA 52.819 52.819 56.525 -3.706 RESID 24 (L): CB 71.796 71.796 42.152 29.644 RESID 24 (L): H 9.293 9.293 7.919 1.374 RESID 25 (K): N 119.011 119.011 124.007 -4.996 RESID 25 (K): HA 4.684 4.684 4.253 0.431 RESID 25 (K): CA 55.578 55.578 56.308 -0.730 RESID 25 (K): CB 61.903 61.903 33.444 28.459 RESID 25 (K): H 8.465 8.465 7.786 0.679 RESID 26 (S): HA 3.938 3.938 4.157 -0.220 RESID 26 (S): CA 62.044 62.044 61.288 0.756 RESID 26 (S): CB 62.438 62.438 63.176 -0.738 RESID 27 (S): HA 4.361 4.361 4.569 -0.208 RESID 27 (S): CA 57.663 57.663 57.295 0.368 RESID 27 (S): CB 63.870 63.870 62.654 1.216 RESID 28 (T): N 119.981 119.981 120.384 -0.403 RESID 28 (T): HA 4.322 4.322 4.458 -0.136 RESID 28 (T): CA 65.387 65.387 62.067 3.320 RESID 28 (T): CB 70.104 70.104 69.304 0.800 RESID 28 (T): H 7.452 7.452 7.602 -0.150 RESID 29 (T): N 120.236 120.236 122.141 -1.905 RESID 29 (T): HA 4.691 4.691 4.794 -0.103 RESID 29 (T): CA 60.453 60.453 60.944 -0.491 RESID 29 (T): CB 72.361 72.361 70.451 1.910 RESID 29 (T): H 8.663 8.663 8.261 0.402 RESID 30 (F): N 122.822 122.822 122.911 -0.089 RESID 30 (F): HA 3.714 3.714 4.119 -0.405 RESID 30 (F): CA 63.065 63.065 62.166 0.899 RESID 30 (F): CB 67.562 67.562 38.974 28.588 RESID 30 (F): H 9.725 9.725 9.292 0.433 RESID 31 (F): N 117.555 117.555 117.008 0.547 RESID 31 (F): HA 4.360 4.360 3.991 0.369 RESID 31 (F): CA 60.479 60.479 62.122 -1.643 RESID 31 (F): CB 66.849 66.849 38.211 28.638 RESID 31 (F): H 8.315 8.315 7.743 0.572 RESID 32 (E): N 119.405 119.405 118.433 0.972 RESID 32 (E): HA 3.960 3.960 3.986 -0.026 RESID 32 (E): CA 58.855 58.855 59.522 -0.667 RESID 32 (E): CB 58.480 58.480 29.038 29.442 RESID 32 (E): H 7.649 7.649 8.485 -0.836 RESID 33 (L): N 123.618 123.618 121.389 2.229 RESID 33 (L): HA 3.896 3.896 4.092 -0.196 RESID 33 (L): CA 58.128 58.128 57.807 0.321 RESID 33 (L): CB 69.053 69.053 41.624 27.429 RESID 33 (L): H 8.554 8.554 8.139 0.415 RESID 34 (Q): N 116.546 116.546 116.941 -0.395 RESID 34 (Q): HA 4.260 4.260 3.724 0.536 RESID 34 (Q): CA 59.962 59.962 59.124 0.838 RESID 34 (Q): CB 57.616 57.616 28.003 29.613 RESID 34 (Q): H 8.039 8.039 8.148 -0.109 RESID 35 (E): N 120.490 120.490 118.850 1.640 RESID 35 (E): HA 3.933 3.933 4.060 -0.127 RESID 35 (E): CA 59.440 59.440 58.481 0.959 RESID 35 (E): CB 57.435 57.435 29.424 28.011 RESID 35 (E): H 7.987 7.987 7.999 -0.012 RESID 36 (S): N 117.702 117.702 116.616 1.086 RESID 36 (S): HA 4.143 4.143 4.183 -0.040 RESID 36 (S): CA 62.557 62.557 62.330 0.227 RESID 36 (S): CB 62.630 62.630 63.414 -0.784 RESID 36 (S): H 8.095 8.095 7.610 0.485 RESID 37 (I): N 122.697 122.697 121.442 1.255 RESID 37 (I): HA 3.432 3.432 3.864 -0.432 RESID 37 (I): CA 65.580 65.580 65.461 0.119 RESID 37 (I): CB 65.935 65.935 37.777 28.158 RESID 37 (I): H 8.164 8.164 7.806 0.358 RESID 38 (A): N 123.583 123.583 120.409 3.174 RESID 38 (A): HA 3.998 3.998 4.516 -0.518 RESID 38 (A): CA 55.877 55.877 54.391 1.486 RESID 38 (A): CB 74.478 74.478 18.463 56.015 RESID 38 (A): H 8.263 8.263 7.676 0.587 RESID 39 (R): N 118.128 118.128 116.758 1.370 RESID 39 (R): HA 3.993 3.993 4.226 -0.233 RESID 39 (R): CA 58.852 58.852 57.758 1.094 RESID 39 (R): CB 58.363 58.363 30.254 28.109 RESID 39 (R): H 8.006 8.006 7.836 0.170 RESID 40 (E): N 117.131 117.131 118.052 -0.921 RESID 40 (E): HA 3.883 3.883 3.942 -0.059 RESID 40 (E): CA 57.989 57.989 58.591 -0.602 RESID 40 (E): CB 57.917 57.917 29.672 28.245 RESID 40 (E): H 7.773 7.773 7.692 0.081 RESID 41 (F): N 122.915 122.915 116.191 6.724 RESID 41 (F): HA 4.847 4.847 4.850 -0.003 RESID 41 (F): CA 56.120 56.120 56.464 -0.344 RESID 41 (F): CB 69.756 69.756 41.782 27.974 RESID 41 (F): H 8.086 8.086 7.990 0.096 RESID 42 (N): N 118.354 118.354 119.152 -0.798 RESID 42 (N): HA 4.602 4.602 4.851 -0.248 RESID 42 (N): CA 54.314 54.314 52.845 1.469 RESID 42 (N): CB 64.807 64.807 38.698 26.109 RESID 42 (N): H 8.185 8.185 8.635 -0.450 RESID 43 (I): N 116.621 116.621 121.266 -4.645 RESID 43 (I): HA 4.547 4.547 4.530 0.017 RESID 43 (I): CA 57.400 57.400 57.645 -0.245 RESID 43 (I): CB 69.214 69.214 41.386 27.828 RESID 43 (I): H 6.172 6.172 7.714 -1.542 RESID 44 (P): HA 4.562 4.562 4.665 -0.103 RESID 44 (P): CA 61.300 61.300 61.236 0.064 RESID 44 (P): CB 59.576 59.576 30.597 28.979 RESID 45 (P): HA 3.881 3.881 4.256 -0.375 RESID 45 (P): CA 66.607 66.607 65.120 1.487 RESID 45 (P): CB 60.209 60.209 31.734 28.475 RESID 46 (Y): N 121.669 121.669 112.753 8.916 RESID 46 (Y): HA 4.518 4.518 4.773 -0.255 RESID 46 (Y): CA 58.329 58.329 57.036 1.293 RESID 46 (Y): CB 64.336 64.336 37.278 27.058 RESID 46 (Y): H 7.150 7.150 7.609 -0.459 RESID 47 (L): N 119.536 119.536 117.990 1.546 RESID 47 (L): HA 4.477 4.477 4.461 0.016 RESID 47 (L): CA 53.606 53.606 54.052 -0.446 RESID 47 (L): CB 69.736 69.736 43.495 26.241 RESID 47 (L): H 7.476 7.476 7.215 0.261 RESID 48 (Q): N 116.917 116.917 119.154 -2.237 RESID 48 (Q): HA 3.927 3.927 4.468 -0.541 RESID 48 (Q): CA 56.199 56.199 54.740 1.459 RESID 48 (Q): CB 57.871 57.871 30.008 27.863 RESID 48 (Q): H 7.189 7.189 7.837 -0.648 RESID 49 (C): N 124.585 124.585 125.045 -0.460 RESID 49 (C): HA 4.655 4.655 4.723 -0.068 RESID 49 (C): CA 58.688 58.688 56.956 1.732 RESID 49 (C): CB 54.747 54.747 27.848 26.899 RESID 49 (C): H 8.148 8.148 8.394 -0.246 RESID 50 (I): N 119.534 119.534 129.953 -10.419 RESID 50 (I): HA 4.552 4.552 4.555 -0.003 RESID 50 (I): CA 61.500 61.500 61.938 -0.438 RESID 50 (I): CB 67.671 67.671 39.151 28.520 RESID 50 (I): H 9.335 9.335 8.474 0.861 RESID 51 (R): N 125.219 125.219 122.187 3.032 RESID 51 (R): HA 5.577 5.577 5.096 0.481 RESID 51 (R): CA 54.366 54.366 54.615 -0.249 RESID 51 (R): CB 61.991 61.991 33.961 28.030 RESID 51 (R): H 9.063 9.063 8.444 0.619 RESID 52 (Y): N 118.759 118.759 119.497 -0.738 RESID 52 (Y): HA 5.254 5.254 5.053 0.201 RESID 52 (Y): CA 55.643 55.643 55.849 -0.206 RESID 52 (Y): CB 70.577 70.577 41.228 29.349 RESID 52 (Y): H 9.272 9.272 8.219 1.053 RESID 53 (G): N 119.226 119.226 107.391 11.835 RESID 53 (G): CA 72.154 72.154 44.893 27.261 RESID 53 (G): H 8.597 8.597 8.764 -0.167 RESID 54 (F): N 116.392 116.392 120.745 -4.353 RESID 54 (F): HA 4.270 4.270 4.854 -0.584 RESID 54 (F): CA 56.337 56.337 54.814 1.523 RESID 54 (F): CB 70.011 70.011 40.050 29.961 RESID 54 (F): H 7.940 7.940 8.217 -0.277 RESID 55 (P): HA 3.885 3.885 4.079 -0.194 RESID 55 (P): CA 61.713 61.713 61.070 0.643 RESID 55 (P): CB 60.375 60.375 30.839 29.536 RESID 56 (P): HA 4.021 4.021 4.585 -0.564 RESID 56 (P): CA 63.430 63.430 62.570 0.860 RESID 56 (P): CB 60.184 60.184 32.292 27.892 RESID 57 (K): N 123.833 123.833 122.825 1.008 RESID 57 (K): HA 4.475 4.475 4.333 0.142 RESID 57 (K): CA 54.175 54.175 54.831 -0.656 RESID 57 (K): CB 63.499 63.499 33.672 29.827 RESID 57 (K): H 8.704 8.704 8.180 0.524 RESID 58 (E): N 121.370 121.370 121.330 0.040 RESID 58 (E): HA 4.705 4.705 4.632 0.073 RESID 58 (E): CA 56.777 56.777 54.712 2.064 RESID 58 (E): CB 58.628 58.628 29.924 28.704 RESID 58 (E): H 8.518 8.518 8.597 -0.079 RESID 59 (L): N 117.064 117.064 125.690 -8.626 RESID 59 (L): HA 4.542 4.542 4.274 0.268 RESID 59 (L): CA 54.187 54.187 55.494 -1.307 RESID 59 (L): CB 69.879 69.879 41.409 28.470 RESID 59 (L): H 9.009 9.009 7.997 1.012 RESID 60 (M): N 126.192 126.192 123.585 2.607 RESID 60 (M): HA 4.710 4.710 4.451 0.259 RESID 60 (M): CA 52.662 52.662 53.579 -0.917 RESID 60 (M): CB 59.471 59.471 31.631 27.840 RESID 60 (M): H 8.198 8.198 7.827 0.371 RESID 61 (P): HA 2.698 2.698 3.497 -0.799 RESID 61 (P): CA 60.248 60.248 61.039 -0.791 RESID 61 (P): CB 58.362 58.362 30.673 27.689 RESID 62 (P): HA 4.212 4.212 4.600 -0.388 RESID 62 (P): CA 61.914 61.914 62.616 -0.702 RESID 62 (P): CB 60.190 60.190 32.912 27.278 RESID 63 (Q): N 120.199 120.199 116.194 4.005 RESID 63 (Q): HA 4.097 4.097 4.602 -0.505 RESID 63 (Q): CA 55.051 55.051 54.997 0.054 RESID 63 (Q): CB 57.870 57.870 31.397 26.473 RESID 63 (Q): H 8.311 8.311 8.343 -0.032 RESID 64 (A): N 123.595 123.595 122.972 0.623 RESID 64 (A): HA 4.207 4.207 4.566 -0.359 RESID 64 (A): CA 53.853 53.853 53.523 0.330 RESID 64 (A): CB 73.963 73.963 17.165 56.798 RESID 64 (A): H 8.334 8.334 8.503 -0.169 RESID 65 (G): N 125.164 125.164 111.722 13.442 RESID 65 (G): CA 73.464 73.464 45.242 28.222 RESID 65 (G): H 9.200 9.200 8.251 0.949 RESID 66 (M): N 119.677 119.677 120.766 -1.089 RESID 66 (M): HA 4.886 4.886 4.670 0.216 RESID 66 (M): CA 54.500 54.500 55.975 -1.475 RESID 66 (M): CB 59.677 59.677 33.740 25.937 RESID 66 (M): H 8.309 8.309 8.090 0.219 RESID 67 (E): N 119.772 119.772 120.878 -1.106 RESID 67 (E): HA 3.866 3.866 4.319 -0.453 RESID 67 (E): CA 60.893 60.893 59.352 1.541 RESID 67 (E): CB 56.684 56.684 29.245 27.439 RESID 67 (E): H 9.510 9.510 8.284 1.226 RESID 68 (K): N 116.591 116.591 117.106 -0.515 RESID 68 (K): HA 4.499 4.499 4.262 0.237 RESID 68 (K): CA 55.650 55.650 57.849 -2.199 RESID 68 (K): CB 59.515 59.515 32.523 26.992 RESID 68 (K): H 8.573 8.573 8.289 0.284 RESID 69 (E): N 122.472 122.472 119.217 3.255 RESID 69 (E): HA 4.373 4.373 4.486 -0.113 RESID 69 (E): CA 54.660 54.660 54.648 0.012 RESID 69 (E): CB 57.464 57.464 30.040 27.424 RESID 69 (E): H 7.549 7.549 7.622 -0.073 RESID 70 (P): HA 4.380 4.380 4.522 -0.142 RESID 70 (P): CA 62.147 62.147 62.387 -0.240 RESID 70 (P): CB 60.027 60.027 32.697 27.330 RESID 71 (V): N 118.625 118.625 115.267 3.358 RESID 71 (V): HA 4.493 4.493 4.155 0.338 RESID 71 (V): CA 59.000 59.000 60.207 -1.207 RESID 71 (V): CB 59.909 59.909 30.288 29.621 RESID 71 (V): H 8.673 8.673 8.766 -0.093 RESID 72 (P): HA 4.634 4.634 4.357 0.277 RESID 72 (P): CA 63.337 63.337 63.416 -0.079 RESID 72 (P): CB 56.945 56.945 31.306 25.639 RESID 73 (L): N 119.683 119.683 119.050 0.633 RESID 73 (L): HA 4.481 4.481 4.555 -0.074 RESID 73 (L): CA 53.367 53.367 53.728 -0.361 RESID 73 (L): CB 72.501 72.501 42.980 29.521 RESID 73 (L): H 7.165 7.165 7.405 -0.240 RESID 74 (Q): N 121.748 121.748 117.639 4.109 RESID 74 (Q): HA 4.525 4.525 4.550 -0.025 RESID 74 (Q): CA 53.399 53.399 53.843 -0.445 RESID 74 (Q): CB 59.539 59.539 32.286 27.253 RESID 74 (Q): H 9.337 9.337 8.428 0.909 RESID 75 (H): N 119.038 119.038 120.104 -1.066 RESID 75 (H): HA 4.157 4.157 4.390 -0.233 RESID 75 (H): CA 59.038 59.038 57.826 1.212 RESID 75 (H): CB 59.557 59.557 28.795 30.762 RESID 75 (H): H 8.830 8.830 8.529 0.301 RESID 76 (G): N 116.469 116.469 115.887 0.582 RESID 76 (G): CA 72.789 72.789 44.861 27.927 RESID 76 (G): H 8.767 8.767 9.225 -0.458 RESID 77 (D): N 121.741 121.741 120.986 0.755 RESID 77 (D): HA 4.647 4.647 4.942 -0.295 RESID 77 (D): CA 55.530 55.530 53.676 1.854 RESID 77 (D): CB 69.992 69.992 42.117 27.875 RESID 77 (D): H 8.130 8.130 8.191 -0.061 RESID 78 (R): N 117.852 117.852 116.458 1.394 RESID 78 (R): HA 5.336 5.336 4.707 0.629 RESID 78 (R): CA 54.360 54.360 54.977 -0.617 RESID 78 (R): CB 60.210 60.210 33.258 26.952 RESID 78 (R): H 8.349 8.349 8.353 -0.004 RESID 79 (I): N 119.389 119.389 115.035 4.354 RESID 79 (I): HA 5.252 5.252 5.342 -0.090 RESID 79 (I): CA 59.321 59.321 59.616 -0.295 RESID 79 (I): CB 68.710 68.710 42.043 26.667 RESID 79 (I): H 9.002 9.002 8.256 0.746 RESID 80 (T): N 116.678 116.678 117.943 -1.265 RESID 80 (T): HA 5.363 5.363 4.926 0.437 RESID 80 (T): CA 59.609 59.609 61.394 -1.784 RESID 80 (T): CB 71.177 71.177 71.052 0.125 RESID 80 (T): H 9.009 9.009 8.654 0.355 RESID 81 (I): N 122.867 122.867 125.367 -2.500 RESID 81 (I): HA 4.789 4.789 4.653 0.136 RESID 81 (I): CA 58.354 58.354 57.581 0.773 RESID 81 (I): CB 66.894 66.894 39.998 26.896 RESID 81 (I): H 8.828 8.828 9.070 -0.242 RESID 82 (E): N 117.213 117.213 123.817 -6.604 RESID 82 (E): HA 4.294 4.294 4.553 -0.259 RESID 82 (E): CA 54.121 54.121 54.294 -0.173 RESID 82 (E): CB 59.198 59.198 32.652 26.546 RESID 82 (E): H 9.050 9.050 7.984 1.066 RESID 83 (I): N 125.378 125.378 127.465 -2.087 RESID 83 (I): HA 4.178 4.178 4.271 -0.093 RESID 83 (I): CA 61.483 61.483 62.377 -0.894 RESID 83 (I): CB 65.926 65.926 37.340 28.586 RESID 83 (I): H 7.896 7.896 8.603 -0.707 RESID 84 (L): N 119.825 119.825 127.431 -7.606 RESID 84 (L): HA 4.234 4.234 4.418 -0.184 RESID 84 (L): CA 54.850 54.850 54.147 0.703 RESID 84 (L): CB 70.354 70.354 42.405 27.949 RESID 84 (L): H 9.019 9.019 8.067 0.952 RESID 85 (K): N 119.072 119.072 121.470 -2.398 RESID 85 (K): HA 4.230 4.230 4.359 -0.129 RESID 85 (K): CA 56.306 56.306 56.047 0.259 RESID 85 (K): CB 61.105 61.105 32.071 29.034 RESID 85 (K): H 8.176 8.176 8.278 -0.102 N HA C CA CB H RESID 8 (K): 2.954 0.729 ----- 0.214 28.729 0.265 RESID 9 (K): 4.639 0.088 ----- 0.705 27.070 3.566 RESID 10 (I): 0.271 0.016 ----- -1.164 25.932 0.295 RESID 11 (R): 4.592 0.099 ----- 0.692 27.232 0.381 RESID 12 (I): 2.644 0.043 ----- -0.323 25.153 0.039 RESID 13 (T): -0.807 0.268 ----- -1.047 0.404 -0.098 RESID 14 (T): 7.404 0.494 ----- 0.613 0.319 -0.271 RESID 15 (N): -6.986 0.391 ----- -1.524 27.280 -0.646 RESID 16 (D): -3.078 0.269 ----- -2.225 27.230 0.118 RESID 17 (G): 11.388 ----- ----- 29.111 ----- -0.602 RESID 18 (R): 1.716 -0.208 ----- 1.635 28.302 -0.657 RESID 19 (Q): -2.670 0.286 ----- -0.014 28.451 -0.138 RESID 20 (S): 0.687 -0.094 ----- -0.146 0.923 -0.206 RESID 21 (M): 2.810 -0.034 ----- 0.013 26.103 0.264 RESID 22 (V): 11.695 -0.219 ----- 0.578 28.077 0.353 RESID 23 (T): 4.826 0.270 ----- 1.946 0.919 0.250 RESID 24 (L): -8.755 0.690 ----- -3.706 29.644 1.374 RESID 25 (K): -4.996 0.431 ----- -0.730 28.459 0.679 RESID 26 (S): ----- -0.220 ----- 0.756 -0.738 ----- RESID 27 (S): ----- -0.208 ----- 0.368 1.216 ----- RESID 28 (T): -0.403 -0.136 ----- 3.320 0.800 -0.150 RESID 29 (T): -1.905 -0.103 ----- -0.491 1.910 0.402 RESID 30 (F): -0.089 -0.405 ----- 0.899 28.588 0.433 RESID 31 (F): 0.547 0.369 ----- -1.643 28.638 0.572 RESID 32 (E): 0.972 -0.026 ----- -0.667 29.442 -0.836 RESID 33 (L): 2.229 -0.196 ----- 0.321 27.429 0.415 RESID 34 (Q): -0.395 0.536 ----- 0.838 29.613 -0.109 RESID 35 (E): 1.640 -0.127 ----- 0.959 28.011 -0.012 RESID 36 (S): 1.086 -0.040 ----- 0.227 -0.784 0.485 RESID 37 (I): 1.255 -0.432 ----- 0.119 28.158 0.358 RESID 38 (A): 3.174 -0.518 ----- 1.486 56.015 0.587 RESID 39 (R): 1.370 -0.233 ----- 1.094 28.109 0.170 RESID 40 (E): -0.921 -0.059 ----- -0.602 28.245 0.081 RESID 41 (F): 6.724 -0.003 ----- -0.344 27.974 0.096 RESID 42 (N): -0.798 -0.248 ----- 1.469 26.109 -0.450 RESID 43 (I): -4.645 0.017 ----- -0.245 27.828 -1.542 RESID 44 (P): ----- -0.103 ----- 0.064 28.979 ----- RESID 45 (P): ----- -0.375 ----- 1.487 28.475 ----- RESID 46 (Y): 8.916 -0.255 ----- 1.293 27.058 -0.459 RESID 47 (L): 1.546 0.016 ----- -0.446 26.241 0.261 RESID 48 (Q): -2.237 -0.541 ----- 1.459 27.863 -0.648 RESID 49 (C): -0.460 -0.068 ----- 1.732 26.899 -0.246 RESID 50 (I): -10.419 -0.003 ----- -0.438 28.520 0.861 RESID 51 (R): 3.032 0.481 ----- -0.249 28.030 0.619 RESID 52 (Y): -0.738 0.201 ----- -0.206 29.349 1.053 RESID 53 (G): 11.835 ----- ----- 27.261 ----- -0.167 RESID 54 (F): -4.353 -0.584 ----- 1.523 29.961 -0.277 RESID 55 (P): ----- -0.194 ----- 0.643 29.536 ----- RESID 56 (P): ----- -0.564 ----- 0.860 27.892 ----- RESID 57 (K): 1.008 0.142 ----- -0.656 29.827 0.524 RESID 58 (E): 0.040 0.073 ----- 2.064 28.704 -0.079 RESID 59 (L): -8.626 0.268 ----- -1.307 28.470 1.012 RESID 60 (M): 2.607 0.259 ----- -0.917 27.840 0.371 RESID 61 (P): ----- -0.799 ----- -0.791 27.689 ----- RESID 62 (P): ----- -0.388 ----- -0.702 27.278 ----- RESID 63 (Q): 4.005 -0.505 ----- 0.054 26.473 -0.032 RESID 64 (A): 0.623 -0.359 ----- 0.330 56.798 -0.169 RESID 65 (G): 13.442 ----- ----- 28.222 ----- 0.949 RESID 66 (M): -1.089 0.216 ----- -1.475 25.937 0.219 RESID 67 (E): -1.106 -0.453 ----- 1.541 27.439 1.226 RESID 68 (K): -0.515 0.237 ----- -2.199 26.992 0.284 RESID 69 (E): 3.255 -0.113 ----- 0.012 27.424 -0.073 RESID 70 (P): ----- -0.142 ----- -0.240 27.330 ----- RESID 71 (V): 3.358 0.338 ----- -1.207 29.621 -0.093 RESID 72 (P): ----- 0.277 ----- -0.079 25.639 ----- RESID 73 (L): 0.633 -0.074 ----- -0.361 29.521 -0.240 RESID 74 (Q): 4.109 -0.025 ----- -0.445 27.253 0.909 RESID 75 (H): -1.066 -0.233 ----- 1.212 30.762 0.301 RESID 76 (G): 0.582 ----- ----- 27.927 ----- -0.458 RESID 77 (D): 0.755 -0.295 ----- 1.854 27.875 -0.061 RESID 78 (R): 1.394 0.629 ----- -0.617 26.952 -0.004 RESID 79 (I): 4.354 -0.090 ----- -0.295 26.667 0.746 RESID 80 (T): -1.265 0.437 ----- -1.784 0.125 0.355 RESID 81 (I): -2.500 0.136 ----- 0.773 26.896 -0.242 RESID 82 (E): -6.604 -0.259 ----- -0.173 26.546 1.066 RESID 83 (I): -2.087 -0.093 ----- -0.894 28.586 -0.707 RESID 84 (L): -7.606 -0.184 ----- 0.703 27.949 0.952 RESID 85 (K): -2.398 -0.129 ----- 0.259 29.034 -0.102 DATA CS_STAT_INFO N RMS: 4.679 ppm Count: 69 Average Difference: -0.701 +/- 4.660 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 83 Average Difference: -0.001 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.430 ppm Count: 79 Average Difference: -1.501 +/- 6.293 ppm DATA CS_STAT_INFO CB RMS: 27.205 ppm Count: 75 Average Difference: -25.010 +/- 10.777 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 69 Average Difference: -0.184 +/- 0.679 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 121.670 -1.432 RESID 7 (E): HA 4.578 4.578 4.914 -0.336 RESID 7 (E): CA 55.704 55.704 55.350 0.354 RESID 7 (E): CB 59.736 59.736 31.388 28.348 RESID 7 (E): H 7.976 7.976 8.287 -0.311 RESID 8 (K): N 120.431 120.431 117.730 2.701 RESID 8 (K): HA 4.830 4.830 4.094 0.736 RESID 8 (K): CA 54.660 54.660 54.509 0.151 RESID 8 (K): CB 63.562 63.562 34.854 28.708 RESID 8 (K): H 8.707 8.707 8.296 0.411 RESID 9 (K): N 126.665 126.665 122.920 3.745 RESID 9 (K): HA 5.170 5.170 4.962 0.208 RESID 9 (K): CA 55.514 55.514 54.681 0.833 RESID 9 (K): CB 61.898 61.898 35.194 26.704 RESID 9 (K): H 10.629 10.629 7.255 3.374 RESID 10 (I): N 123.016 123.016 123.635 -0.619 RESID 10 (I): HA 4.723 4.723 4.830 -0.107 RESID 10 (I): CA 58.140 58.140 58.368 -0.228 RESID 10 (I): CB 68.558 68.558 41.950 26.608 RESID 10 (I): H 8.828 8.828 8.419 0.409 RESID 11 (R): N 125.651 125.651 121.504 4.147 RESID 11 (R): HA 4.861 4.861 5.047 -0.186 RESID 11 (R): CA 55.788 55.788 55.118 0.670 RESID 11 (R): CB 60.330 60.330 32.950 27.380 RESID 11 (R): H 8.446 8.446 8.417 0.029 RESID 12 (I): N 123.974 123.974 122.352 1.622 RESID 12 (I): HA 4.866 4.866 4.740 0.126 RESID 12 (I): CA 60.430 60.430 60.729 -0.299 RESID 12 (I): CB 68.105 68.105 42.950 25.155 RESID 12 (I): H 8.890 8.890 9.220 -0.330 RESID 13 (T): N 119.889 119.889 120.147 -0.258 RESID 13 (T): HA 5.386 5.386 5.219 0.167 RESID 13 (T): CA 60.384 60.384 61.390 -1.006 RESID 13 (T): CB 71.410 71.410 70.877 0.533 RESID 13 (T): H 8.214 8.214 8.064 0.150 RESID 14 (T): N 125.798 125.798 118.952 6.846 RESID 14 (T): HA 5.287 5.287 4.703 0.584 RESID 14 (T): CA 59.790 59.790 59.767 0.023 RESID 14 (T): CB 70.925 70.925 70.413 0.512 RESID 14 (T): H 8.734 8.734 9.075 -0.341 RESID 15 (N): N 117.883 117.883 124.794 -6.911 RESID 15 (N): HA 4.708 4.708 4.383 0.325 RESID 15 (N): CA 54.199 54.199 55.731 -1.532 RESID 15 (N): CB 65.393 65.393 38.365 27.028 RESID 15 (N): H 8.566 8.566 9.124 -0.558 RESID 16 (D): N 116.156 116.156 119.076 -2.920 RESID 16 (D): HA 4.724 4.724 4.515 0.209 RESID 16 (D): CA 52.653 52.653 55.191 -2.538 RESID 16 (D): CB 68.439 68.439 41.304 27.135 RESID 16 (D): H 7.857 7.857 7.728 0.129 RESID 17 (G): N 118.313 118.313 105.853 12.460 RESID 17 (G): CA 73.920 73.920 44.788 29.132 RESID 17 (G): H 7.651 7.651 8.141 -0.490 RESID 18 (R): N 119.707 119.707 117.924 1.783 RESID 18 (R): HA 4.627 4.627 4.840 -0.213 RESID 18 (R): CA 55.843 55.843 54.198 1.645 RESID 18 (R): CB 61.281 61.281 32.957 28.324 RESID 18 (R): H 7.383 7.383 8.078 -0.695 RESID 19 (Q): N 117.857 117.857 120.544 -2.687 RESID 19 (Q): HA 5.714 5.714 5.537 0.177 RESID 19 (Q): CA 54.693 54.693 54.719 -0.026 RESID 19 (Q): CB 60.945 60.945 32.476 28.469 RESID 19 (Q): H 8.571 8.571 8.637 -0.066 RESID 20 (S): N 116.086 116.086 114.950 1.136 RESID 20 (S): HA 4.600 4.600 4.722 -0.122 RESID 20 (S): CA 57.217 57.217 57.141 0.076 RESID 20 (S): CB 65.892 65.892 64.810 1.082 RESID 20 (S): H 9.086 9.086 9.470 -0.384 RESID 21 (M): N 122.645 122.645 118.646 3.999 RESID 21 (M): HA 5.366 5.366 5.514 -0.148 RESID 21 (M): CA 54.020 54.020 53.956 0.064 RESID 21 (M): CB 61.689 61.689 36.526 25.163 RESID 21 (M): H 8.476 8.476 8.250 0.226 RESID 22 (V): N 121.894 121.894 110.719 11.175 RESID 22 (V): HA 4.452 4.452 4.727 -0.275 RESID 22 (V): CA 60.203 60.203 59.357 0.846 RESID 22 (V): CB 63.106 63.106 35.059 28.047 RESID 22 (V): H 8.910 8.910 8.510 0.400 RESID 23 (T): N 120.969 120.969 115.759 5.210 RESID 23 (T): HA 4.716 4.716 4.374 0.342 RESID 23 (T): CA 62.179 62.179 60.390 1.789 RESID 23 (T): CB 69.100 69.100 68.433 0.667 RESID 23 (T): H 8.595 8.595 8.362 0.233 RESID 24 (L): N 116.072 116.072 124.021 -7.949 RESID 24 (L): HA 4.657 4.657 3.889 0.768 RESID 24 (L): CA 52.819 52.819 56.660 -3.841 RESID 24 (L): CB 71.796 71.796 41.970 29.826 RESID 24 (L): H 9.293 9.293 7.904 1.389 RESID 25 (K): N 119.011 119.011 124.257 -5.246 RESID 25 (K): HA 4.684 4.684 4.165 0.519 RESID 25 (K): CA 55.578 55.578 57.190 -1.612 RESID 25 (K): CB 61.903 61.903 32.906 28.997 RESID 25 (K): H 8.465 8.465 7.724 0.741 RESID 26 (S): HA 3.938 3.938 4.198 -0.260 RESID 26 (S): CA 62.044 62.044 61.242 0.802 RESID 26 (S): CB 62.438 62.438 63.169 -0.730 RESID 27 (S): HA 4.361 4.361 4.609 -0.248 RESID 27 (S): CA 57.663 57.663 57.290 0.373 RESID 27 (S): CB 63.870 63.870 63.568 0.302 RESID 28 (T): N 119.981 119.981 120.541 -0.560 RESID 28 (T): HA 4.322 4.322 4.521 -0.199 RESID 28 (T): CA 65.387 65.387 62.473 2.914 RESID 28 (T): CB 70.104 70.104 69.537 0.567 RESID 28 (T): H 7.452 7.452 7.696 -0.244 RESID 29 (T): N 120.236 120.236 122.246 -2.010 RESID 29 (T): HA 4.691 4.691 4.567 0.124 RESID 29 (T): CA 60.453 60.453 60.490 -0.038 RESID 29 (T): CB 72.361 72.361 70.359 2.002 RESID 29 (T): H 8.663 8.663 8.254 0.409 RESID 30 (F): N 122.822 122.822 123.036 -0.214 RESID 30 (F): HA 3.714 3.714 4.027 -0.313 RESID 30 (F): CA 63.065 63.065 61.935 1.129 RESID 30 (F): CB 67.562 67.562 38.826 28.736 RESID 30 (F): H 9.725 9.725 9.055 0.670 RESID 31 (F): N 117.555 117.555 116.468 1.087 RESID 31 (F): HA 4.360 4.360 4.067 0.293 RESID 31 (F): CA 60.479 60.479 61.480 -1.001 RESID 31 (F): CB 66.849 66.849 38.099 28.750 RESID 31 (F): H 8.315 8.315 7.180 1.135 RESID 32 (E): N 119.405 119.405 118.967 0.438 RESID 32 (E): HA 3.960 3.960 3.998 -0.038 RESID 32 (E): CA 58.855 58.855 59.515 -0.660 RESID 32 (E): CB 58.480 58.480 29.609 28.871 RESID 32 (E): H 7.649 7.649 8.140 -0.491 RESID 33 (L): N 123.618 123.618 120.817 2.801 RESID 33 (L): HA 3.896 3.896 4.039 -0.143 RESID 33 (L): CA 58.128 58.128 57.615 0.513 RESID 33 (L): CB 69.053 69.053 41.679 27.374 RESID 33 (L): H 8.554 8.554 8.342 0.212 RESID 34 (Q): N 116.546 116.546 116.694 -0.148 RESID 34 (Q): HA 4.260 4.260 3.782 0.478 RESID 34 (Q): CA 59.962 59.962 59.133 0.829 RESID 34 (Q): CB 57.616 57.616 28.024 29.592 RESID 34 (Q): H 8.039 8.039 8.022 0.017 RESID 35 (E): N 120.490 120.490 118.176 2.314 RESID 35 (E): HA 3.933 3.933 4.070 -0.137 RESID 35 (E): CA 59.440 59.440 58.568 0.872 RESID 35 (E): CB 57.435 57.435 29.369 28.066 RESID 35 (E): H 7.987 7.987 7.640 0.347 RESID 36 (S): N 117.702 117.702 115.826 1.876 RESID 36 (S): HA 4.143 4.143 4.220 -0.077 RESID 36 (S): CA 62.557 62.557 62.201 0.356 RESID 36 (S): CB 62.630 62.630 63.138 -0.507 RESID 36 (S): H 8.095 8.095 7.342 0.753 RESID 37 (I): N 122.697 122.697 121.316 1.381 RESID 37 (I): HA 3.432 3.432 3.840 -0.408 RESID 37 (I): CA 65.580 65.580 65.608 -0.028 RESID 37 (I): CB 65.935 65.935 37.612 28.323 RESID 37 (I): H 8.164 8.164 7.900 0.264 RESID 38 (A): N 123.583 123.583 120.437 3.146 RESID 38 (A): HA 3.998 3.998 4.532 -0.534 RESID 38 (A): CA 55.877 55.877 54.384 1.493 RESID 38 (A): CB 74.478 74.478 18.487 55.991 RESID 38 (A): H 8.263 8.263 7.681 0.582 RESID 39 (R): N 118.128 118.128 116.535 1.593 RESID 39 (R): HA 3.993 3.993 4.255 -0.262 RESID 39 (R): CA 58.852 58.852 57.859 0.993 RESID 39 (R): CB 58.363 58.363 30.325 28.038 RESID 39 (R): H 8.006 8.006 7.789 0.217 RESID 40 (E): N 117.131 117.131 118.439 -1.308 RESID 40 (E): HA 3.883 3.883 4.073 -0.190 RESID 40 (E): CA 57.989 57.989 58.692 -0.703 RESID 40 (E): CB 57.917 57.917 30.105 27.812 RESID 40 (E): H 7.773 7.773 7.771 0.002 RESID 41 (F): N 122.915 122.915 116.456 6.459 RESID 41 (F): HA 4.847 4.847 4.698 0.149 RESID 41 (F): CA 56.120 56.120 56.424 -0.304 RESID 41 (F): CB 69.756 69.756 41.489 28.267 RESID 41 (F): H 8.086 8.086 8.194 -0.108 RESID 42 (N): N 118.354 118.354 118.817 -0.463 RESID 42 (N): HA 4.602 4.602 4.877 -0.275 RESID 42 (N): CA 54.314 54.314 52.736 1.578 RESID 42 (N): CB 64.807 64.807 38.756 26.051 RESID 42 (N): H 8.185 8.185 8.604 -0.419 RESID 43 (I): N 116.621 116.621 121.486 -4.865 RESID 43 (I): HA 4.547 4.547 4.484 0.063 RESID 43 (I): CA 57.400 57.400 57.586 -0.186 RESID 43 (I): CB 69.214 69.214 41.205 28.009 RESID 43 (I): H 6.172 6.172 7.857 -1.685 RESID 44 (P): HA 4.562 4.562 4.773 -0.211 RESID 44 (P): CA 61.300 61.300 61.634 -0.334 RESID 44 (P): CB 59.576 59.576 31.348 28.228 RESID 45 (P): HA 3.881 3.881 4.281 -0.400 RESID 45 (P): CA 66.607 66.607 65.171 1.435 RESID 45 (P): CB 60.209 60.209 31.760 28.449 RESID 46 (Y): N 121.669 121.669 113.725 7.944 RESID 46 (Y): HA 4.518 4.518 4.742 -0.224 RESID 46 (Y): CA 58.329 58.329 57.140 1.189 RESID 46 (Y): CB 64.336 64.336 37.164 27.172 RESID 46 (Y): H 7.150 7.150 7.852 -0.702 RESID 47 (L): N 119.536 119.536 117.744 1.792 RESID 47 (L): HA 4.477 4.477 4.521 -0.044 RESID 47 (L): CA 53.606 53.606 53.865 -0.259 RESID 47 (L): CB 69.736 69.736 43.216 26.520 RESID 47 (L): H 7.476 7.476 7.185 0.291 RESID 48 (Q): N 116.917 116.917 119.805 -2.888 RESID 48 (Q): HA 3.927 3.927 4.455 -0.528 RESID 48 (Q): CA 56.199 56.199 54.805 1.394 RESID 48 (Q): CB 57.871 57.871 29.580 28.291 RESID 48 (Q): H 7.189 7.189 7.650 -0.461 RESID 49 (C): N 124.585 124.585 125.509 -0.924 RESID 49 (C): HA 4.655 4.655 4.733 -0.078 RESID 49 (C): CA 58.688 58.688 57.231 1.457 RESID 49 (C): CB 54.747 54.747 28.069 26.678 RESID 49 (C): H 8.148 8.148 8.351 -0.203 RESID 50 (I): N 119.534 119.534 129.437 -9.903 RESID 50 (I): HA 4.552 4.552 4.393 0.159 RESID 50 (I): CA 61.500 61.500 62.167 -0.667 RESID 50 (I): CB 67.671 67.671 39.161 28.510 RESID 50 (I): H 9.335 9.335 8.527 0.808 RESID 51 (R): N 125.219 125.219 120.863 4.356 RESID 51 (R): HA 5.577 5.577 5.016 0.561 RESID 51 (R): CA 54.366 54.366 54.430 -0.064 RESID 51 (R): CB 61.991 61.991 34.354 27.637 RESID 51 (R): H 9.063 9.063 8.251 0.812 RESID 52 (Y): N 118.759 118.759 118.061 0.698 RESID 52 (Y): HA 5.254 5.254 4.985 0.269 RESID 52 (Y): CA 55.643 55.643 56.458 -0.815 RESID 52 (Y): CB 70.577 70.577 41.483 29.094 RESID 52 (Y): H 9.272 9.272 8.207 1.065 RESID 53 (G): N 119.226 119.226 107.784 11.442 RESID 53 (G): CA 72.154 72.154 45.077 27.077 RESID 53 (G): H 8.597 8.597 8.782 -0.185 RESID 54 (F): N 116.392 116.392 120.284 -3.892 RESID 54 (F): HA 4.270 4.270 4.995 -0.725 RESID 54 (F): CA 56.337 56.337 54.266 2.071 RESID 54 (F): CB 70.011 70.011 40.027 29.984 RESID 54 (F): H 7.940 7.940 8.153 -0.213 RESID 55 (P): HA 3.885 3.885 4.031 -0.146 RESID 55 (P): CA 61.713 61.713 61.024 0.689 RESID 55 (P): CB 60.375 60.375 31.037 29.338 RESID 56 (P): HA 4.021 4.021 4.552 -0.531 RESID 56 (P): CA 63.430 63.430 63.170 0.260 RESID 56 (P): CB 60.184 60.184 31.975 28.209 RESID 57 (K): N 123.833 123.833 125.125 -1.292 RESID 57 (K): HA 4.475 4.475 4.302 0.173 RESID 57 (K): CA 54.175 54.175 53.988 0.187 RESID 57 (K): CB 63.499 63.499 33.215 30.284 RESID 57 (K): H 8.704 8.704 8.271 0.433 RESID 58 (E): N 121.370 121.370 118.771 2.599 RESID 58 (E): HA 4.705 4.705 4.294 0.411 RESID 58 (E): CA 56.777 56.777 56.479 0.298 RESID 58 (E): CB 58.628 58.628 30.245 28.383 RESID 58 (E): H 8.518 8.518 8.595 -0.077 RESID 59 (L): N 117.064 117.064 118.977 -1.913 RESID 59 (L): HA 4.542 4.542 4.172 0.370 RESID 59 (L): CA 54.187 54.187 55.460 -1.273 RESID 59 (L): CB 69.879 69.879 41.264 28.615 RESID 59 (L): H 9.009 9.009 8.072 0.937 RESID 60 (M): N 126.192 126.192 119.527 6.665 RESID 60 (M): HA 4.710 4.710 4.389 0.321 RESID 60 (M): CA 52.662 52.662 54.187 -1.525 RESID 60 (M): CB 59.471 59.471 32.457 27.014 RESID 60 (M): H 8.198 8.198 7.895 0.303 RESID 61 (P): HA 2.698 2.698 3.922 -1.224 RESID 61 (P): CA 60.248 60.248 61.044 -0.796 RESID 61 (P): CB 58.362 58.362 30.987 27.375 RESID 62 (P): HA 4.212 4.212 4.455 -0.243 RESID 62 (P): CA 61.914 61.914 62.694 -0.780 RESID 62 (P): CB 60.190 60.190 32.688 27.502 RESID 63 (Q): N 120.199 120.199 114.924 5.275 RESID 63 (Q): HA 4.097 4.097 4.625 -0.528 RESID 63 (Q): CA 55.051 55.051 54.311 0.740 RESID 63 (Q): CB 57.870 57.870 30.232 27.638 RESID 63 (Q): H 8.311 8.311 7.996 0.315 RESID 64 (A): N 123.595 123.595 123.409 0.186 RESID 64 (A): HA 4.207 4.207 4.349 -0.142 RESID 64 (A): CA 53.853 53.853 53.422 0.431 RESID 64 (A): CB 73.963 73.963 16.877 57.086 RESID 64 (A): H 8.334 8.334 8.509 -0.175 RESID 65 (G): N 125.164 125.164 111.614 13.550 RESID 65 (G): CA 73.464 73.464 45.260 28.204 RESID 65 (G): H 9.200 9.200 8.255 0.945 RESID 66 (M): N 119.677 119.677 120.817 -1.140 RESID 66 (M): HA 4.886 4.886 4.681 0.205 RESID 66 (M): CA 54.500 54.500 55.669 -1.169 RESID 66 (M): CB 59.677 59.677 33.614 26.063 RESID 66 (M): H 8.309 8.309 8.226 0.083 RESID 67 (E): N 119.772 119.772 120.940 -1.168 RESID 67 (E): HA 3.866 3.866 4.188 -0.322 RESID 67 (E): CA 60.893 60.893 59.264 1.629 RESID 67 (E): CB 56.684 56.684 29.416 27.268 RESID 67 (E): H 9.510 9.510 8.300 1.210 RESID 68 (K): N 116.591 116.591 117.224 -0.633 RESID 68 (K): HA 4.499 4.499 4.287 0.212 RESID 68 (K): CA 55.650 55.650 57.423 -1.773 RESID 68 (K): CB 59.515 59.515 32.409 27.106 RESID 68 (K): H 8.573 8.573 8.240 0.333 RESID 69 (E): N 122.472 122.472 120.332 2.140 RESID 69 (E): HA 4.373 4.373 4.551 -0.178 RESID 69 (E): CA 54.660 54.660 54.450 0.210 RESID 69 (E): CB 57.464 57.464 30.099 27.365 RESID 69 (E): H 7.549 7.549 7.793 -0.244 RESID 70 (P): HA 4.380 4.380 4.442 -0.062 RESID 70 (P): CA 62.147 62.147 62.449 -0.302 RESID 70 (P): CB 60.027 60.027 32.495 27.532 RESID 71 (V): N 118.625 118.625 115.733 2.892 RESID 71 (V): HA 4.493 4.493 4.150 0.343 RESID 71 (V): CA 59.000 59.000 59.341 -0.341 RESID 71 (V): CB 59.909 59.909 29.802 30.107 RESID 71 (V): H 8.673 8.673 8.734 -0.061 RESID 72 (P): HA 4.634 4.634 4.323 0.311 RESID 72 (P): CA 63.337 63.337 63.891 -0.554 RESID 72 (P): CB 56.945 56.945 31.299 25.645 RESID 73 (L): N 119.683 119.683 118.586 1.097 RESID 73 (L): HA 4.481 4.481 4.634 -0.153 RESID 73 (L): CA 53.367 53.367 53.901 -0.534 RESID 73 (L): CB 72.501 72.501 43.278 29.223 RESID 73 (L): H 7.165 7.165 7.422 -0.257 RESID 74 (Q): N 121.748 121.748 116.842 4.906 RESID 74 (Q): HA 4.525 4.525 4.524 0.001 RESID 74 (Q): CA 53.399 53.399 53.628 -0.229 RESID 74 (Q): CB 59.539 59.539 32.467 27.072 RESID 74 (Q): H 9.337 9.337 8.513 0.824 RESID 75 (H): N 119.038 119.038 119.888 -0.850 RESID 75 (H): HA 4.157 4.157 4.337 -0.180 RESID 75 (H): CA 59.038 59.038 57.918 1.120 RESID 75 (H): CB 59.557 59.557 28.851 30.706 RESID 75 (H): H 8.830 8.830 8.497 0.333 RESID 76 (G): N 116.469 116.469 115.701 0.768 RESID 76 (G): CA 72.789 72.789 44.899 27.890 RESID 76 (G): H 8.767 8.767 9.294 -0.527 RESID 77 (D): N 121.741 121.741 120.616 1.125 RESID 77 (D): HA 4.647 4.647 4.936 -0.289 RESID 77 (D): CA 55.530 55.530 53.798 1.732 RESID 77 (D): CB 69.992 69.992 42.018 27.974 RESID 77 (D): H 8.130 8.130 8.148 -0.018 RESID 78 (R): N 117.852 117.852 117.273 0.579 RESID 78 (R): HA 5.336 5.336 4.822 0.514 RESID 78 (R): CA 54.360 54.360 54.814 -0.454 RESID 78 (R): CB 60.210 60.210 32.748 27.462 RESID 78 (R): H 8.349 8.349 8.405 -0.056 RESID 79 (I): N 119.389 119.389 115.796 3.593 RESID 79 (I): HA 5.252 5.252 5.212 0.040 RESID 79 (I): CA 59.321 59.321 59.428 -0.108 RESID 79 (I): CB 68.710 68.710 41.819 26.891 RESID 79 (I): H 9.002 9.002 8.209 0.793 RESID 80 (T): N 116.678 116.678 117.528 -0.850 RESID 80 (T): HA 5.363 5.363 4.871 0.492 RESID 80 (T): CA 59.609 59.609 61.438 -1.829 RESID 80 (T): CB 71.177 71.177 71.240 -0.062 RESID 80 (T): H 9.009 9.009 8.486 0.523 RESID 81 (I): N 122.867 122.867 125.430 -2.563 RESID 81 (I): HA 4.789 4.789 4.627 0.162 RESID 81 (I): CA 58.354 58.354 57.774 0.580 RESID 81 (I): CB 66.894 66.894 39.791 27.103 RESID 81 (I): H 8.828 8.828 9.039 -0.211 RESID 82 (E): N 117.213 117.213 123.240 -6.027 RESID 82 (E): HA 4.294 4.294 4.547 -0.253 RESID 82 (E): CA 54.121 54.121 54.468 -0.347 RESID 82 (E): CB 59.198 59.198 32.760 26.438 RESID 82 (E): H 9.050 9.050 7.906 1.144 RESID 83 (I): N 125.378 125.378 128.033 -2.655 RESID 83 (I): HA 4.178 4.178 4.297 -0.119 RESID 83 (I): CA 61.483 61.483 62.361 -0.878 RESID 83 (I): CB 65.926 65.926 37.190 28.736 RESID 83 (I): H 7.896 7.896 8.586 -0.690 RESID 84 (L): N 119.825 119.825 128.576 -8.751 RESID 84 (L): HA 4.234 4.234 4.441 -0.206 RESID 84 (L): CA 54.850 54.850 53.949 0.901 RESID 84 (L): CB 70.354 70.354 42.536 27.818 RESID 84 (L): H 9.019 9.019 8.134 0.885 RESID 85 (K): N 119.072 119.072 121.022 -1.950 RESID 85 (K): HA 4.230 4.230 4.402 -0.172 RESID 85 (K): CA 56.306 56.306 55.743 0.563 RESID 85 (K): CB 61.105 61.105 32.197 28.909 RESID 85 (K): H 8.176 8.176 8.346 -0.170 N HA C CA CB H RESID 8 (K): 2.701 0.736 ----- 0.151 28.708 0.411 RESID 9 (K): 3.745 0.208 ----- 0.833 26.704 3.374 RESID 10 (I): -0.619 -0.107 ----- -0.228 26.608 0.409 RESID 11 (R): 4.147 -0.186 ----- 0.670 27.380 0.029 RESID 12 (I): 1.622 0.126 ----- -0.299 25.155 -0.330 RESID 13 (T): -0.258 0.167 ----- -1.006 0.533 0.150 RESID 14 (T): 6.846 0.584 ----- 0.023 0.512 -0.341 RESID 15 (N): -6.911 0.325 ----- -1.532 27.028 -0.558 RESID 16 (D): -2.920 0.209 ----- -2.538 27.135 0.129 RESID 17 (G): 12.460 ----- ----- 29.132 ----- -0.490 RESID 18 (R): 1.783 -0.213 ----- 1.645 28.324 -0.695 RESID 19 (Q): -2.687 0.177 ----- -0.026 28.469 -0.066 RESID 20 (S): 1.136 -0.122 ----- 0.076 1.082 -0.384 RESID 21 (M): 3.999 -0.148 ----- 0.064 25.163 0.226 RESID 22 (V): 11.175 -0.275 ----- 0.846 28.047 0.400 RESID 23 (T): 5.210 0.342 ----- 1.789 0.667 0.233 RESID 24 (L): -7.949 0.768 ----- -3.841 29.826 1.389 RESID 25 (K): -5.246 0.519 ----- -1.612 28.997 0.741 RESID 26 (S): ----- -0.260 ----- 0.802 -0.730 ----- RESID 27 (S): ----- -0.248 ----- 0.373 0.302 ----- RESID 28 (T): -0.560 -0.199 ----- 2.914 0.567 -0.244 RESID 29 (T): -2.010 0.124 ----- -0.038 2.002 0.409 RESID 30 (F): -0.214 -0.313 ----- 1.129 28.736 0.670 RESID 31 (F): 1.087 0.293 ----- -1.001 28.750 1.135 RESID 32 (E): 0.438 -0.038 ----- -0.660 28.871 -0.491 RESID 33 (L): 2.801 -0.143 ----- 0.513 27.374 0.212 RESID 34 (Q): -0.148 0.478 ----- 0.829 29.592 0.017 RESID 35 (E): 2.314 -0.137 ----- 0.872 28.066 0.347 RESID 36 (S): 1.876 -0.077 ----- 0.356 -0.507 0.753 RESID 37 (I): 1.381 -0.408 ----- -0.028 28.323 0.264 RESID 38 (A): 3.146 -0.534 ----- 1.493 55.991 0.582 RESID 39 (R): 1.593 -0.262 ----- 0.993 28.038 0.217 RESID 40 (E): -1.308 -0.190 ----- -0.703 27.812 0.002 RESID 41 (F): 6.459 0.149 ----- -0.304 28.267 -0.108 RESID 42 (N): -0.463 -0.275 ----- 1.578 26.051 -0.419 RESID 43 (I): -4.865 0.063 ----- -0.186 28.009 -1.685 RESID 44 (P): ----- -0.211 ----- -0.334 28.228 ----- RESID 45 (P): ----- -0.400 ----- 1.435 28.449 ----- RESID 46 (Y): 7.944 -0.224 ----- 1.189 27.172 -0.702 RESID 47 (L): 1.792 -0.044 ----- -0.259 26.520 0.291 RESID 48 (Q): -2.888 -0.528 ----- 1.394 28.291 -0.461 RESID 49 (C): -0.924 -0.078 ----- 1.457 26.678 -0.203 RESID 50 (I): -9.903 0.159 ----- -0.667 28.510 0.808 RESID 51 (R): 4.356 0.561 ----- -0.064 27.637 0.812 RESID 52 (Y): 0.698 0.269 ----- -0.815 29.094 1.065 RESID 53 (G): 11.442 ----- ----- 27.077 ----- -0.185 RESID 54 (F): -3.892 -0.725 ----- 2.071 29.984 -0.213 RESID 55 (P): ----- -0.146 ----- 0.689 29.338 ----- RESID 56 (P): ----- -0.531 ----- 0.260 28.209 ----- RESID 57 (K): -1.292 0.173 ----- 0.187 30.284 0.433 RESID 58 (E): 2.599 0.411 ----- 0.298 28.383 -0.077 RESID 59 (L): -1.913 0.370 ----- -1.273 28.615 0.937 RESID 60 (M): 6.665 0.321 ----- -1.525 27.014 0.303 RESID 61 (P): ----- -1.224 ----- -0.796 27.375 ----- RESID 62 (P): ----- -0.243 ----- -0.780 27.502 ----- RESID 63 (Q): 5.275 -0.528 ----- 0.740 27.638 0.315 RESID 64 (A): 0.186 -0.142 ----- 0.431 57.086 -0.175 RESID 65 (G): 13.550 ----- ----- 28.204 ----- 0.945 RESID 66 (M): -1.140 0.205 ----- -1.169 26.063 0.083 RESID 67 (E): -1.168 -0.322 ----- 1.629 27.268 1.210 RESID 68 (K): -0.633 0.212 ----- -1.773 27.106 0.333 RESID 69 (E): 2.140 -0.178 ----- 0.210 27.365 -0.244 RESID 70 (P): ----- -0.062 ----- -0.302 27.532 ----- RESID 71 (V): 2.892 0.343 ----- -0.341 30.107 -0.061 RESID 72 (P): ----- 0.311 ----- -0.554 25.645 ----- RESID 73 (L): 1.097 -0.153 ----- -0.534 29.223 -0.257 RESID 74 (Q): 4.906 0.001 ----- -0.229 27.072 0.824 RESID 75 (H): -0.850 -0.180 ----- 1.120 30.706 0.333 RESID 76 (G): 0.768 ----- ----- 27.890 ----- -0.527 RESID 77 (D): 1.125 -0.289 ----- 1.732 27.974 -0.018 RESID 78 (R): 0.579 0.514 ----- -0.454 27.462 -0.056 RESID 79 (I): 3.593 0.040 ----- -0.108 26.891 0.793 RESID 80 (T): -0.850 0.492 ----- -1.829 -0.062 0.523 RESID 81 (I): -2.563 0.162 ----- 0.580 27.103 -0.211 RESID 82 (E): -6.027 -0.253 ----- -0.347 26.438 1.144 RESID 83 (I): -2.655 -0.119 ----- -0.878 28.736 -0.690 RESID 84 (L): -8.751 -0.206 ----- 0.901 27.818 0.885 RESID 85 (K): -1.950 -0.172 ----- 0.563 28.909 -0.170 DATA CS_STAT_INFO N RMS: 4.619 ppm Count: 69 Average Difference: -0.906 +/- 4.562 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 83 Average Difference: -0.005 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.412 ppm Count: 79 Average Difference: -1.499 +/- 6.275 ppm DATA CS_STAT_INFO CB RMS: 27.216 ppm Count: 75 Average Difference: -25.008 +/- 10.810 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 69 Average Difference: -0.200 +/- 0.681 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 124.171 -3.933 RESID 7 (E): HA 4.578 4.578 4.744 -0.166 RESID 7 (E): CA 55.704 55.704 55.145 0.559 RESID 7 (E): CB 59.736 59.736 31.953 27.783 RESID 7 (E): H 7.976 7.976 8.356 -0.380 RESID 8 (K): N 120.431 120.431 117.174 3.257 RESID 8 (K): HA 4.830 4.830 4.069 0.761 RESID 8 (K): CA 54.660 54.660 54.242 0.418 RESID 8 (K): CB 63.562 63.562 35.054 28.508 RESID 8 (K): H 8.707 8.707 8.198 0.509 RESID 9 (K): N 126.665 126.665 122.245 4.420 RESID 9 (K): HA 5.170 5.170 4.981 0.189 RESID 9 (K): CA 55.514 55.514 54.659 0.855 RESID 9 (K): CB 61.898 61.898 34.975 26.923 RESID 9 (K): H 10.629 10.629 6.749 3.880 RESID 10 (I): N 123.016 123.016 123.319 -0.303 RESID 10 (I): HA 4.723 4.723 4.656 0.067 RESID 10 (I): CA 58.140 58.140 58.391 -0.251 RESID 10 (I): CB 68.558 68.558 41.926 26.631 RESID 10 (I): H 8.828 8.828 8.289 0.539 RESID 11 (R): N 125.651 125.651 121.594 4.057 RESID 11 (R): HA 4.861 4.861 4.971 -0.110 RESID 11 (R): CA 55.788 55.788 55.109 0.679 RESID 11 (R): CB 60.330 60.330 32.771 27.559 RESID 11 (R): H 8.446 8.446 8.231 0.215 RESID 12 (I): N 123.974 123.974 122.935 1.039 RESID 12 (I): HA 4.866 4.866 4.846 0.020 RESID 12 (I): CA 60.430 60.430 60.522 -0.092 RESID 12 (I): CB 68.105 68.105 42.814 25.291 RESID 12 (I): H 8.890 8.890 9.177 -0.287 RESID 13 (T): N 119.889 119.889 120.431 -0.542 RESID 13 (T): HA 5.386 5.386 5.184 0.202 RESID 13 (T): CA 60.384 60.384 61.331 -0.947 RESID 13 (T): CB 71.410 71.410 70.684 0.726 RESID 13 (T): H 8.214 8.214 8.285 -0.071 RESID 14 (T): N 125.798 125.798 118.333 7.465 RESID 14 (T): HA 5.287 5.287 4.843 0.444 RESID 14 (T): CA 59.790 59.790 59.137 0.653 RESID 14 (T): CB 70.925 70.925 70.657 0.268 RESID 14 (T): H 8.734 8.734 9.007 -0.273 RESID 15 (N): N 117.883 117.883 125.039 -7.156 RESID 15 (N): HA 4.708 4.708 4.248 0.460 RESID 15 (N): CA 54.199 54.199 55.807 -1.608 RESID 15 (N): CB 65.393 65.393 38.397 26.996 RESID 15 (N): H 8.566 8.566 9.090 -0.524 RESID 16 (D): N 116.156 116.156 118.868 -2.712 RESID 16 (D): HA 4.724 4.724 4.477 0.247 RESID 16 (D): CA 52.653 52.653 55.225 -2.572 RESID 16 (D): CB 68.439 68.439 41.224 27.215 RESID 16 (D): H 7.857 7.857 7.703 0.154 RESID 17 (G): N 118.313 118.313 105.666 12.647 RESID 17 (G): CA 73.920 73.920 44.742 29.178 RESID 17 (G): H 7.651 7.651 8.182 -0.531 RESID 18 (R): N 119.707 119.707 118.020 1.687 RESID 18 (R): HA 4.627 4.627 4.828 -0.201 RESID 18 (R): CA 55.843 55.843 54.241 1.602 RESID 18 (R): CB 61.281 61.281 32.984 28.297 RESID 18 (R): H 7.383 7.383 8.046 -0.663 RESID 19 (Q): N 117.857 117.857 119.983 -2.126 RESID 19 (Q): HA 5.714 5.714 5.352 0.362 RESID 19 (Q): CA 54.693 54.693 54.893 -0.200 RESID 19 (Q): CB 60.945 60.945 32.486 28.459 RESID 19 (Q): H 8.571 8.571 8.687 -0.116 RESID 20 (S): N 116.086 116.086 114.743 1.343 RESID 20 (S): HA 4.600 4.600 4.751 -0.151 RESID 20 (S): CA 57.217 57.217 56.943 0.274 RESID 20 (S): CB 65.892 65.892 65.465 0.427 RESID 20 (S): H 9.086 9.086 9.298 -0.212 RESID 21 (M): N 122.645 122.645 118.960 3.685 RESID 21 (M): HA 5.366 5.366 5.503 -0.137 RESID 21 (M): CA 54.020 54.020 53.917 0.103 RESID 21 (M): CB 61.689 61.689 36.300 25.389 RESID 21 (M): H 8.476 8.476 8.138 0.338 RESID 22 (V): N 121.894 121.894 109.932 11.962 RESID 22 (V): HA 4.452 4.452 4.724 -0.272 RESID 22 (V): CA 60.203 60.203 59.311 0.892 RESID 22 (V): CB 63.106 63.106 35.129 27.977 RESID 22 (V): H 8.910 8.910 8.296 0.614 RESID 23 (T): N 120.969 120.969 115.891 5.078 RESID 23 (T): HA 4.716 4.716 4.447 0.269 RESID 23 (T): CA 62.179 62.179 60.035 2.144 RESID 23 (T): CB 69.100 69.100 68.238 0.862 RESID 23 (T): H 8.595 8.595 8.384 0.211 RESID 24 (L): N 116.072 116.072 124.914 -8.842 RESID 24 (L): HA 4.657 4.657 3.966 0.691 RESID 24 (L): CA 52.819 52.819 56.555 -3.736 RESID 24 (L): CB 71.796 71.796 42.054 29.742 RESID 24 (L): H 9.293 9.293 7.959 1.334 RESID 25 (K): N 119.011 119.011 124.077 -5.066 RESID 25 (K): HA 4.684 4.684 4.176 0.508 RESID 25 (K): CA 55.578 55.578 56.742 -1.164 RESID 25 (K): CB 61.903 61.903 32.689 29.214 RESID 25 (K): H 8.465 8.465 7.732 0.733 RESID 26 (S): HA 3.938 3.938 4.236 -0.298 RESID 26 (S): CA 62.044 62.044 61.478 0.566 RESID 26 (S): CB 62.438 62.438 63.367 -0.929 RESID 27 (S): HA 4.361 4.361 4.609 -0.248 RESID 27 (S): CA 57.663 57.663 56.871 0.791 RESID 27 (S): CB 63.870 63.870 62.850 1.020 RESID 28 (T): N 119.981 119.981 120.788 -0.807 RESID 28 (T): HA 4.322 4.322 4.771 -0.449 RESID 28 (T): CA 65.387 65.387 62.602 2.785 RESID 28 (T): CB 70.104 70.104 69.787 0.317 RESID 28 (T): H 7.452 7.452 7.568 -0.116 RESID 29 (T): N 120.236 120.236 122.401 -2.165 RESID 29 (T): HA 4.691 4.691 4.592 0.099 RESID 29 (T): CA 60.453 60.453 61.411 -0.958 RESID 29 (T): CB 72.361 72.361 70.257 2.104 RESID 29 (T): H 8.663 8.663 8.453 0.210 RESID 30 (F): N 122.822 122.822 123.073 -0.251 RESID 30 (F): HA 3.714 3.714 4.049 -0.335 RESID 30 (F): CA 63.065 63.065 61.907 1.158 RESID 30 (F): CB 67.562 67.562 38.863 28.699 RESID 30 (F): H 9.725 9.725 9.149 0.576 RESID 31 (F): N 117.555 117.555 116.895 0.660 RESID 31 (F): HA 4.360 4.360 4.133 0.227 RESID 31 (F): CA 60.479 60.479 61.895 -1.416 RESID 31 (F): CB 66.849 66.849 38.292 28.556 RESID 31 (F): H 8.315 8.315 7.348 0.967 RESID 32 (E): N 119.405 119.405 119.141 0.264 RESID 32 (E): HA 3.960 3.960 4.004 -0.044 RESID 32 (E): CA 58.855 58.855 59.334 -0.479 RESID 32 (E): CB 58.480 58.480 29.442 29.038 RESID 32 (E): H 7.649 7.649 8.059 -0.410 RESID 33 (L): N 123.618 123.618 121.002 2.616 RESID 33 (L): HA 3.896 3.896 4.044 -0.148 RESID 33 (L): CA 58.128 58.128 57.727 0.401 RESID 33 (L): CB 69.053 69.053 41.637 27.416 RESID 33 (L): H 8.554 8.554 8.161 0.393 RESID 34 (Q): N 116.546 116.546 116.678 -0.132 RESID 34 (Q): HA 4.260 4.260 3.769 0.491 RESID 34 (Q): CA 59.962 59.962 59.083 0.879 RESID 34 (Q): CB 57.616 57.616 28.064 29.552 RESID 34 (Q): H 8.039 8.039 7.893 0.146 RESID 35 (E): N 120.490 120.490 118.255 2.235 RESID 35 (E): HA 3.933 3.933 4.097 -0.164 RESID 35 (E): CA 59.440 59.440 58.600 0.840 RESID 35 (E): CB 57.435 57.435 29.427 28.008 RESID 35 (E): H 7.987 7.987 7.694 0.293 RESID 36 (S): N 117.702 117.702 116.395 1.307 RESID 36 (S): HA 4.143 4.143 4.233 -0.090 RESID 36 (S): CA 62.557 62.557 61.900 0.657 RESID 36 (S): CB 62.630 62.630 63.198 -0.568 RESID 36 (S): H 8.095 8.095 7.620 0.475 RESID 37 (I): N 122.697 122.697 121.118 1.579 RESID 37 (I): HA 3.432 3.432 3.873 -0.441 RESID 37 (I): CA 65.580 65.580 65.560 0.020 RESID 37 (I): CB 65.935 65.935 37.634 28.301 RESID 37 (I): H 8.164 8.164 7.876 0.288 RESID 38 (A): N 123.583 123.583 120.402 3.181 RESID 38 (A): HA 3.998 3.998 4.512 -0.514 RESID 38 (A): CA 55.877 55.877 54.379 1.498 RESID 38 (A): CB 74.478 74.478 18.480 55.998 RESID 38 (A): H 8.263 8.263 7.671 0.592 RESID 39 (R): N 118.128 118.128 116.608 1.520 RESID 39 (R): HA 3.993 3.993 4.228 -0.235 RESID 39 (R): CA 58.852 58.852 57.811 1.041 RESID 39 (R): CB 58.363 58.363 30.284 28.079 RESID 39 (R): H 8.006 8.006 7.836 0.170 RESID 40 (E): N 117.131 117.131 118.127 -0.996 RESID 40 (E): HA 3.883 3.883 3.959 -0.076 RESID 40 (E): CA 57.989 57.989 58.587 -0.598 RESID 40 (E): CB 57.917 57.917 29.783 28.134 RESID 40 (E): H 7.773 7.773 7.683 0.090 RESID 41 (F): N 122.915 122.915 116.058 6.857 RESID 41 (F): HA 4.847 4.847 4.707 0.140 RESID 41 (F): CA 56.120 56.120 56.578 -0.458 RESID 41 (F): CB 69.756 69.756 41.572 28.184 RESID 41 (F): H 8.086 8.086 7.902 0.184 RESID 42 (N): N 118.354 118.354 119.222 -0.868 RESID 42 (N): HA 4.602 4.602 4.849 -0.247 RESID 42 (N): CA 54.314 54.314 52.831 1.483 RESID 42 (N): CB 64.807 64.807 38.712 26.095 RESID 42 (N): H 8.185 8.185 8.640 -0.455 RESID 43 (I): N 116.621 116.621 121.180 -4.559 RESID 43 (I): HA 4.547 4.547 4.543 0.004 RESID 43 (I): CA 57.400 57.400 57.614 -0.214 RESID 43 (I): CB 69.214 69.214 41.360 27.854 RESID 43 (I): H 6.172 6.172 7.735 -1.563 RESID 44 (P): HA 4.562 4.562 4.755 -0.193 RESID 44 (P): CA 61.300 61.300 61.618 -0.318 RESID 44 (P): CB 59.576 59.576 31.292 28.284 RESID 45 (P): HA 3.881 3.881 4.283 -0.402 RESID 45 (P): CA 66.607 66.607 65.144 1.463 RESID 45 (P): CB 60.209 60.209 31.812 28.397 RESID 46 (Y): N 121.669 121.669 113.052 8.617 RESID 46 (Y): HA 4.518 4.518 4.803 -0.285 RESID 46 (Y): CA 58.329 58.329 57.006 1.323 RESID 46 (Y): CB 64.336 64.336 37.200 27.136 RESID 46 (Y): H 7.150 7.150 7.678 -0.528 RESID 47 (L): N 119.536 119.536 117.915 1.621 RESID 47 (L): HA 4.477 4.477 4.472 0.005 RESID 47 (L): CA 53.606 53.606 54.099 -0.493 RESID 47 (L): CB 69.736 69.736 43.419 26.317 RESID 47 (L): H 7.476 7.476 7.190 0.286 RESID 48 (Q): N 116.917 116.917 119.386 -2.469 RESID 48 (Q): HA 3.927 3.927 4.468 -0.541 RESID 48 (Q): CA 56.199 56.199 54.756 1.443 RESID 48 (Q): CB 57.871 57.871 30.082 27.789 RESID 48 (Q): H 7.189 7.189 7.873 -0.684 RESID 49 (C): N 124.585 124.585 125.479 -0.894 RESID 49 (C): HA 4.655 4.655 4.736 -0.081 RESID 49 (C): CA 58.688 58.688 56.648 2.040 RESID 49 (C): CB 54.747 54.747 27.182 27.565 RESID 49 (C): H 8.148 8.148 8.363 -0.215 RESID 50 (I): N 119.534 119.534 129.742 -10.208 RESID 50 (I): HA 4.552 4.552 4.442 0.110 RESID 50 (I): CA 61.500 61.500 62.199 -0.699 RESID 50 (I): CB 67.671 67.671 39.160 28.511 RESID 50 (I): H 9.335 9.335 8.321 1.014 RESID 51 (R): N 125.219 125.219 120.449 4.770 RESID 51 (R): HA 5.577 5.577 5.080 0.497 RESID 51 (R): CA 54.366 54.366 54.913 -0.547 RESID 51 (R): CB 61.991 61.991 33.868 28.123 RESID 51 (R): H 9.063 9.063 8.282 0.781 RESID 52 (Y): N 118.759 118.759 119.798 -1.039 RESID 52 (Y): HA 5.254 5.254 5.062 0.192 RESID 52 (Y): CA 55.643 55.643 55.630 0.013 RESID 52 (Y): CB 70.577 70.577 41.367 29.210 RESID 52 (Y): H 9.272 9.272 8.211 1.061 RESID 53 (G): N 119.226 119.226 107.473 11.753 RESID 53 (G): CA 72.154 72.154 45.011 27.143 RESID 53 (G): H 8.597 8.597 8.770 -0.173 RESID 54 (F): N 116.392 116.392 120.031 -3.639 RESID 54 (F): HA 4.270 4.270 4.899 -0.629 RESID 54 (F): CA 56.337 56.337 54.602 1.736 RESID 54 (F): CB 70.011 70.011 40.153 29.858 RESID 54 (F): H 7.940 7.940 8.195 -0.255 RESID 55 (P): HA 3.885 3.885 4.103 -0.218 RESID 55 (P): CA 61.713 61.713 61.146 0.567 RESID 55 (P): CB 60.375 60.375 30.855 29.520 RESID 56 (P): HA 4.021 4.021 4.766 -0.745 RESID 56 (P): CA 63.430 63.430 62.656 0.774 RESID 56 (P): CB 60.184 60.184 32.539 27.645 RESID 57 (K): N 123.833 123.833 125.211 -1.378 RESID 57 (K): HA 4.475 4.475 4.366 0.109 RESID 57 (K): CA 54.175 54.175 54.973 -0.798 RESID 57 (K): CB 63.499 63.499 33.382 30.117 RESID 57 (K): H 8.704 8.704 7.927 0.777 RESID 58 (E): N 121.370 121.370 119.292 2.078 RESID 58 (E): HA 4.705 4.705 4.362 0.343 RESID 58 (E): CA 56.777 56.777 56.769 0.008 RESID 58 (E): CB 58.628 58.628 30.272 28.356 RESID 58 (E): H 8.518 8.518 8.596 -0.078 RESID 59 (L): N 117.064 117.064 119.213 -2.149 RESID 59 (L): HA 4.542 4.542 4.145 0.397 RESID 59 (L): CA 54.187 54.187 55.619 -1.432 RESID 59 (L): CB 69.879 69.879 41.457 28.422 RESID 59 (L): H 9.009 9.009 8.234 0.775 RESID 60 (M): N 126.192 126.192 122.839 3.353 RESID 60 (M): HA 4.710 4.710 4.344 0.366 RESID 60 (M): CA 52.662 52.662 53.068 -0.406 RESID 60 (M): CB 59.471 59.471 32.800 26.671 RESID 60 (M): H 8.198 8.198 7.953 0.245 RESID 61 (P): HA 2.698 2.698 3.795 -1.097 RESID 61 (P): CA 60.248 60.248 61.100 -0.852 RESID 61 (P): CB 58.362 58.362 30.577 27.785 RESID 62 (P): HA 4.212 4.212 4.369 -0.157 RESID 62 (P): CA 61.914 61.914 62.641 -0.727 RESID 62 (P): CB 60.190 60.190 32.637 27.553 RESID 63 (Q): N 120.199 120.199 116.256 3.943 RESID 63 (Q): HA 4.097 4.097 4.566 -0.469 RESID 63 (Q): CA 55.051 55.051 54.839 0.212 RESID 63 (Q): CB 57.870 57.870 31.323 26.547 RESID 63 (Q): H 8.311 8.311 8.080 0.231 RESID 64 (A): N 123.595 123.595 122.796 0.799 RESID 64 (A): HA 4.207 4.207 4.052 0.155 RESID 64 (A): CA 53.853 53.853 53.694 0.159 RESID 64 (A): CB 73.963 73.963 16.802 57.161 RESID 64 (A): H 8.334 8.334 8.631 -0.297 RESID 65 (G): N 125.164 125.164 111.092 14.072 RESID 65 (G): CA 73.464 73.464 45.206 28.258 RESID 65 (G): H 9.200 9.200 8.347 0.853 RESID 66 (M): N 119.677 119.677 120.876 -1.199 RESID 66 (M): HA 4.886 4.886 4.647 0.239 RESID 66 (M): CA 54.500 54.500 55.969 -1.469 RESID 66 (M): CB 59.677 59.677 33.786 25.891 RESID 66 (M): H 8.309 8.309 8.189 0.120 RESID 67 (E): N 119.772 119.772 120.659 -0.887 RESID 67 (E): HA 3.866 3.866 4.258 -0.392 RESID 67 (E): CA 60.893 60.893 59.313 1.580 RESID 67 (E): CB 56.684 56.684 29.356 27.328 RESID 67 (E): H 9.510 9.510 7.927 1.583 RESID 68 (K): N 116.591 116.591 114.942 1.649 RESID 68 (K): HA 4.499 4.499 4.379 0.120 RESID 68 (K): CA 55.650 55.650 56.413 -0.763 RESID 68 (K): CB 59.515 59.515 32.271 27.244 RESID 68 (K): H 8.573 8.573 8.175 0.398 RESID 69 (E): N 122.472 122.472 122.646 -0.174 RESID 69 (E): HA 4.373 4.373 4.579 -0.206 RESID 69 (E): CA 54.660 54.660 53.463 1.197 RESID 69 (E): CB 57.464 57.464 30.488 26.977 RESID 69 (E): H 7.549 7.549 8.008 -0.459 RESID 70 (P): HA 4.380 4.380 4.560 -0.180 RESID 70 (P): CA 62.147 62.147 62.504 -0.357 RESID 70 (P): CB 60.027 60.027 32.990 27.037 RESID 71 (V): N 118.625 118.625 114.944 3.681 RESID 71 (V): HA 4.493 4.493 4.167 0.326 RESID 71 (V): CA 59.000 59.000 60.245 -1.245 RESID 71 (V): CB 59.909 59.909 30.841 29.068 RESID 71 (V): H 8.673 8.673 8.357 0.316 RESID 72 (P): HA 4.634 4.634 4.361 0.273 RESID 72 (P): CA 63.337 63.337 63.568 -0.231 RESID 72 (P): CB 56.945 56.945 31.224 25.721 RESID 73 (L): N 119.683 119.683 118.143 1.540 RESID 73 (L): HA 4.481 4.481 4.575 -0.094 RESID 73 (L): CA 53.367 53.367 53.534 -0.167 RESID 73 (L): CB 72.501 72.501 43.087 29.414 RESID 73 (L): H 7.165 7.165 7.320 -0.155 RESID 74 (Q): N 121.748 121.748 117.785 3.963 RESID 74 (Q): HA 4.525 4.525 4.589 -0.064 RESID 74 (Q): CA 53.399 53.399 54.060 -0.661 RESID 74 (Q): CB 59.539 59.539 32.793 26.746 RESID 74 (Q): H 9.337 9.337 8.411 0.926 RESID 75 (H): N 119.038 119.038 119.890 -0.852 RESID 75 (H): HA 4.157 4.157 4.269 -0.112 RESID 75 (H): CA 59.038 59.038 58.066 0.973 RESID 75 (H): CB 59.557 59.557 28.931 30.626 RESID 75 (H): H 8.830 8.830 8.506 0.324 RESID 76 (G): N 116.469 116.469 115.664 0.805 RESID 76 (G): CA 72.789 72.789 44.899 27.890 RESID 76 (G): H 8.767 8.767 9.147 -0.380 RESID 77 (D): N 121.741 121.741 120.170 1.571 RESID 77 (D): HA 4.647 4.647 4.960 -0.313 RESID 77 (D): CA 55.530 55.530 53.676 1.854 RESID 77 (D): CB 69.992 69.992 42.183 27.809 RESID 77 (D): H 8.130 8.130 8.034 0.096 RESID 78 (R): N 117.852 117.852 117.457 0.395 RESID 78 (R): HA 5.336 5.336 4.835 0.501 RESID 78 (R): CA 54.360 54.360 54.851 -0.491 RESID 78 (R): CB 60.210 60.210 33.054 27.155 RESID 78 (R): H 8.349 8.349 8.390 -0.041 RESID 79 (I): N 119.389 119.389 115.508 3.881 RESID 79 (I): HA 5.252 5.252 5.365 -0.113 RESID 79 (I): CA 59.321 59.321 59.512 -0.191 RESID 79 (I): CB 68.710 68.710 41.987 26.723 RESID 79 (I): H 9.002 9.002 8.351 0.651 RESID 80 (T): N 116.678 116.678 118.037 -1.359 RESID 80 (T): HA 5.363 5.363 4.959 0.404 RESID 80 (T): CA 59.609 59.609 61.704 -2.095 RESID 80 (T): CB 71.177 71.177 71.047 0.130 RESID 80 (T): H 9.009 9.009 8.578 0.431 RESID 81 (I): N 122.867 122.867 125.059 -2.192 RESID 81 (I): HA 4.789 4.789 4.630 0.159 RESID 81 (I): CA 58.354 58.354 57.810 0.544 RESID 81 (I): CB 66.894 66.894 40.500 26.394 RESID 81 (I): H 8.828 8.828 9.076 -0.248 RESID 82 (E): N 117.213 117.213 123.754 -6.541 RESID 82 (E): HA 4.294 4.294 4.557 -0.263 RESID 82 (E): CA 54.121 54.121 54.307 -0.186 RESID 82 (E): CB 59.198 59.198 32.673 26.524 RESID 82 (E): H 9.050 9.050 7.929 1.121 RESID 83 (I): N 125.378 125.378 128.103 -2.725 RESID 83 (I): HA 4.178 4.178 4.261 -0.083 RESID 83 (I): CA 61.483 61.483 62.321 -0.837 RESID 83 (I): CB 65.926 65.926 37.190 28.736 RESID 83 (I): H 7.896 7.896 8.554 -0.658 RESID 84 (L): N 119.825 119.825 127.851 -8.026 RESID 84 (L): HA 4.234 4.234 4.399 -0.165 RESID 84 (L): CA 54.850 54.850 53.994 0.856 RESID 84 (L): CB 70.354 70.354 42.485 27.869 RESID 84 (L): H 9.019 9.019 8.275 0.744 RESID 85 (K): N 119.072 119.072 121.682 -2.610 RESID 85 (K): HA 4.230 4.230 4.398 -0.168 RESID 85 (K): CA 56.306 56.306 55.793 0.513 RESID 85 (K): CB 61.105 61.105 31.790 29.315 RESID 85 (K): H 8.176 8.176 8.422 -0.246 N HA C CA CB H RESID 8 (K): 3.257 0.761 ----- 0.418 28.508 0.509 RESID 9 (K): 4.420 0.189 ----- 0.855 26.923 3.880 RESID 10 (I): -0.303 0.067 ----- -0.251 26.631 0.539 RESID 11 (R): 4.057 -0.110 ----- 0.679 27.559 0.215 RESID 12 (I): 1.039 0.020 ----- -0.092 25.291 -0.287 RESID 13 (T): -0.542 0.202 ----- -0.947 0.726 -0.071 RESID 14 (T): 7.465 0.444 ----- 0.653 0.268 -0.273 RESID 15 (N): -7.156 0.460 ----- -1.608 26.996 -0.524 RESID 16 (D): -2.712 0.247 ----- -2.572 27.215 0.154 RESID 17 (G): 12.647 ----- ----- 29.178 ----- -0.531 RESID 18 (R): 1.687 -0.201 ----- 1.602 28.297 -0.663 RESID 19 (Q): -2.126 0.362 ----- -0.200 28.459 -0.116 RESID 20 (S): 1.343 -0.151 ----- 0.274 0.427 -0.212 RESID 21 (M): 3.685 -0.137 ----- 0.103 25.389 0.338 RESID 22 (V): 11.962 -0.272 ----- 0.892 27.977 0.614 RESID 23 (T): 5.078 0.269 ----- 2.144 0.862 0.211 RESID 24 (L): -8.842 0.691 ----- -3.736 29.742 1.334 RESID 25 (K): -5.066 0.508 ----- -1.164 29.214 0.733 RESID 26 (S): ----- -0.298 ----- 0.566 -0.929 ----- RESID 27 (S): ----- -0.248 ----- 0.791 1.020 ----- RESID 28 (T): -0.807 -0.449 ----- 2.785 0.317 -0.116 RESID 29 (T): -2.165 0.099 ----- -0.958 2.104 0.210 RESID 30 (F): -0.251 -0.335 ----- 1.158 28.699 0.576 RESID 31 (F): 0.660 0.227 ----- -1.416 28.556 0.967 RESID 32 (E): 0.264 -0.044 ----- -0.479 29.038 -0.410 RESID 33 (L): 2.616 -0.148 ----- 0.401 27.416 0.393 RESID 34 (Q): -0.132 0.491 ----- 0.879 29.552 0.146 RESID 35 (E): 2.235 -0.164 ----- 0.840 28.008 0.293 RESID 36 (S): 1.307 -0.090 ----- 0.657 -0.568 0.475 RESID 37 (I): 1.579 -0.441 ----- 0.020 28.301 0.288 RESID 38 (A): 3.181 -0.514 ----- 1.498 55.998 0.592 RESID 39 (R): 1.520 -0.235 ----- 1.041 28.079 0.170 RESID 40 (E): -0.996 -0.076 ----- -0.598 28.134 0.090 RESID 41 (F): 6.857 0.140 ----- -0.458 28.184 0.184 RESID 42 (N): -0.868 -0.247 ----- 1.483 26.095 -0.455 RESID 43 (I): -4.559 0.004 ----- -0.214 27.854 -1.563 RESID 44 (P): ----- -0.193 ----- -0.318 28.284 ----- RESID 45 (P): ----- -0.402 ----- 1.463 28.397 ----- RESID 46 (Y): 8.617 -0.285 ----- 1.323 27.136 -0.528 RESID 47 (L): 1.621 0.005 ----- -0.493 26.317 0.286 RESID 48 (Q): -2.469 -0.541 ----- 1.443 27.789 -0.684 RESID 49 (C): -0.894 -0.081 ----- 2.040 27.565 -0.215 RESID 50 (I): -10.208 0.110 ----- -0.699 28.511 1.014 RESID 51 (R): 4.770 0.497 ----- -0.547 28.123 0.781 RESID 52 (Y): -1.039 0.192 ----- 0.013 29.210 1.061 RESID 53 (G): 11.753 ----- ----- 27.143 ----- -0.173 RESID 54 (F): -3.639 -0.629 ----- 1.736 29.858 -0.255 RESID 55 (P): ----- -0.218 ----- 0.567 29.520 ----- RESID 56 (P): ----- -0.745 ----- 0.774 27.645 ----- RESID 57 (K): -1.378 0.109 ----- -0.798 30.117 0.777 RESID 58 (E): 2.078 0.343 ----- 0.008 28.356 -0.078 RESID 59 (L): -2.149 0.397 ----- -1.432 28.422 0.775 RESID 60 (M): 3.353 0.366 ----- -0.406 26.671 0.245 RESID 61 (P): ----- -1.097 ----- -0.852 27.785 ----- RESID 62 (P): ----- -0.157 ----- -0.727 27.553 ----- RESID 63 (Q): 3.943 -0.469 ----- 0.212 26.547 0.231 RESID 64 (A): 0.799 0.155 ----- 0.159 57.161 -0.297 RESID 65 (G): 14.072 ----- ----- 28.258 ----- 0.853 RESID 66 (M): -1.199 0.239 ----- -1.469 25.891 0.120 RESID 67 (E): -0.887 -0.392 ----- 1.580 27.328 1.583 RESID 68 (K): 1.649 0.120 ----- -0.763 27.244 0.398 RESID 69 (E): -0.174 -0.206 ----- 1.197 26.977 -0.459 RESID 70 (P): ----- -0.180 ----- -0.357 27.037 ----- RESID 71 (V): 3.681 0.326 ----- -1.245 29.068 0.316 RESID 72 (P): ----- 0.273 ----- -0.231 25.721 ----- RESID 73 (L): 1.540 -0.094 ----- -0.167 29.414 -0.155 RESID 74 (Q): 3.963 -0.064 ----- -0.661 26.746 0.926 RESID 75 (H): -0.852 -0.112 ----- 0.973 30.626 0.324 RESID 76 (G): 0.805 ----- ----- 27.890 ----- -0.380 RESID 77 (D): 1.571 -0.313 ----- 1.854 27.809 0.096 RESID 78 (R): 0.395 0.501 ----- -0.491 27.155 -0.041 RESID 79 (I): 3.881 -0.113 ----- -0.191 26.723 0.651 RESID 80 (T): -1.359 0.404 ----- -2.095 0.130 0.431 RESID 81 (I): -2.192 0.159 ----- 0.544 26.394 -0.248 RESID 82 (E): -6.541 -0.263 ----- -0.186 26.524 1.121 RESID 83 (I): -2.725 -0.083 ----- -0.837 28.736 -0.658 RESID 84 (L): -8.026 -0.165 ----- 0.856 27.869 0.744 RESID 85 (K): -2.610 -0.168 ----- 0.513 29.315 -0.246 DATA CS_STAT_INFO N RMS: 4.694 ppm Count: 69 Average Difference: -0.820 +/- 4.656 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 83 Average Difference: -0.001 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.425 ppm Count: 79 Average Difference: -1.524 +/- 6.281 ppm DATA CS_STAT_INFO CB RMS: 27.165 ppm Count: 75 Average Difference: -24.957 +/- 10.800 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 69 Average Difference: -0.226 +/- 0.712 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 117.187 3.051 RESID 7 (E): HA 4.578 4.578 3.965 0.613 RESID 7 (E): CA 55.704 55.704 57.580 -1.876 RESID 7 (E): CB 59.736 59.736 29.219 30.517 RESID 7 (E): H 7.976 7.976 8.389 -0.413 RESID 8 (K): N 120.431 120.431 118.809 1.622 RESID 8 (K): HA 4.830 4.830 4.074 0.756 RESID 8 (K): CA 54.660 54.660 54.573 0.087 RESID 8 (K): CB 63.562 63.562 34.771 28.791 RESID 8 (K): H 8.707 8.707 8.337 0.370 RESID 9 (K): N 126.665 126.665 123.309 3.356 RESID 9 (K): HA 5.170 5.170 5.080 0.090 RESID 9 (K): CA 55.514 55.514 54.822 0.692 RESID 9 (K): CB 61.898 61.898 34.545 27.353 RESID 9 (K): H 10.629 10.629 6.744 3.885 RESID 10 (I): N 123.016 123.016 122.992 0.024 RESID 10 (I): HA 4.723 4.723 4.628 0.095 RESID 10 (I): CA 58.140 58.140 59.111 -0.971 RESID 10 (I): CB 68.558 68.558 42.396 26.162 RESID 10 (I): H 8.828 8.828 8.375 0.453 RESID 11 (R): N 125.651 125.651 121.178 4.473 RESID 11 (R): HA 4.861 4.861 4.722 0.139 RESID 11 (R): CA 55.788 55.788 55.114 0.674 RESID 11 (R): CB 60.330 60.330 32.931 27.399 RESID 11 (R): H 8.446 8.446 8.022 0.424 RESID 12 (I): N 123.974 123.974 123.304 0.670 RESID 12 (I): HA 4.866 4.866 4.781 0.085 RESID 12 (I): CA 60.430 60.430 60.586 -0.156 RESID 12 (I): CB 68.105 68.105 42.752 25.353 RESID 12 (I): H 8.890 8.890 8.883 0.007 RESID 13 (T): N 119.889 119.889 120.511 -0.622 RESID 13 (T): HA 5.386 5.386 5.197 0.189 RESID 13 (T): CA 60.384 60.384 61.604 -1.220 RESID 13 (T): CB 71.410 71.410 70.879 0.531 RESID 13 (T): H 8.214 8.214 8.251 -0.037 RESID 14 (T): N 125.798 125.798 119.216 6.582 RESID 14 (T): HA 5.287 5.287 4.965 0.322 RESID 14 (T): CA 59.790 59.790 59.386 0.404 RESID 14 (T): CB 70.925 70.925 70.715 0.211 RESID 14 (T): H 8.734 8.734 9.254 -0.520 RESID 15 (N): N 117.883 117.883 125.083 -7.200 RESID 15 (N): HA 4.708 4.708 4.327 0.381 RESID 15 (N): CA 54.199 54.199 55.679 -1.480 RESID 15 (N): CB 65.393 65.393 37.699 27.694 RESID 15 (N): H 8.566 8.566 9.078 -0.512 RESID 16 (D): N 116.156 116.156 119.534 -3.378 RESID 16 (D): HA 4.724 4.724 4.545 0.179 RESID 16 (D): CA 52.653 52.653 55.038 -2.385 RESID 16 (D): CB 68.439 68.439 41.327 27.112 RESID 16 (D): H 7.857 7.857 7.663 0.194 RESID 17 (G): N 118.313 118.313 106.874 11.439 RESID 17 (G): CA 73.920 73.920 44.804 29.116 RESID 17 (G): H 7.651 7.651 8.428 -0.777 RESID 18 (R): N 119.707 119.707 118.617 1.090 RESID 18 (R): HA 4.627 4.627 4.831 -0.204 RESID 18 (R): CA 55.843 55.843 54.668 1.175 RESID 18 (R): CB 61.281 61.281 33.082 28.199 RESID 18 (R): H 7.383 7.383 7.911 -0.528 RESID 19 (Q): N 117.857 117.857 119.760 -1.903 RESID 19 (Q): HA 5.714 5.714 5.479 0.235 RESID 19 (Q): CA 54.693 54.693 54.991 -0.298 RESID 19 (Q): CB 60.945 60.945 32.743 28.201 RESID 19 (Q): H 8.571 8.571 8.528 0.043 RESID 20 (S): N 116.086 116.086 115.327 0.759 RESID 20 (S): HA 4.600 4.600 4.672 -0.072 RESID 20 (S): CA 57.217 57.217 57.736 -0.519 RESID 20 (S): CB 65.892 65.892 65.961 -0.069 RESID 20 (S): H 9.086 9.086 9.293 -0.207 RESID 21 (M): N 122.645 122.645 119.988 2.657 RESID 21 (M): HA 5.366 5.366 5.472 -0.106 RESID 21 (M): CA 54.020 54.020 54.035 -0.015 RESID 21 (M): CB 61.689 61.689 35.674 26.015 RESID 21 (M): H 8.476 8.476 8.307 0.169 RESID 22 (V): N 121.894 121.894 109.734 12.160 RESID 22 (V): HA 4.452 4.452 4.574 -0.122 RESID 22 (V): CA 60.203 60.203 60.141 0.062 RESID 22 (V): CB 63.106 63.106 34.853 28.253 RESID 22 (V): H 8.910 8.910 8.486 0.424 RESID 23 (T): N 120.969 120.969 116.833 4.136 RESID 23 (T): HA 4.716 4.716 4.475 0.241 RESID 23 (T): CA 62.179 62.179 60.334 1.845 RESID 23 (T): CB 69.100 69.100 67.933 1.167 RESID 23 (T): H 8.595 8.595 8.477 0.118 RESID 24 (L): N 116.072 116.072 124.558 -8.486 RESID 24 (L): HA 4.657 4.657 3.927 0.730 RESID 24 (L): CA 52.819 52.819 56.346 -3.527 RESID 24 (L): CB 71.796 71.796 42.365 29.431 RESID 24 (L): H 9.293 9.293 7.885 1.408 RESID 25 (K): N 119.011 119.011 124.424 -5.413 RESID 25 (K): HA 4.684 4.684 4.189 0.495 RESID 25 (K): CA 55.578 55.578 56.937 -1.359 RESID 25 (K): CB 61.903 61.903 33.362 28.541 RESID 25 (K): H 8.465 8.465 7.943 0.522 RESID 26 (S): HA 3.938 3.938 4.178 -0.240 RESID 26 (S): CA 62.044 62.044 60.814 1.230 RESID 26 (S): CB 62.438 62.438 63.312 -0.874 RESID 27 (S): HA 4.361 4.361 4.697 -0.336 RESID 27 (S): CA 57.663 57.663 57.758 -0.095 RESID 27 (S): CB 63.870 63.870 63.210 0.660 RESID 28 (T): N 119.981 119.981 120.196 -0.215 RESID 28 (T): HA 4.322 4.322 4.761 -0.439 RESID 28 (T): CA 65.387 65.387 62.404 2.983 RESID 28 (T): CB 70.104 70.104 68.903 1.201 RESID 28 (T): H 7.452 7.452 7.790 -0.338 RESID 29 (T): N 120.236 120.236 122.193 -1.957 RESID 29 (T): HA 4.691 4.691 4.546 0.145 RESID 29 (T): CA 60.453 60.453 61.263 -0.810 RESID 29 (T): CB 72.361 72.361 70.408 1.953 RESID 29 (T): H 8.663 8.663 8.057 0.606 RESID 30 (F): N 122.822 122.822 123.161 -0.339 RESID 30 (F): HA 3.714 3.714 4.080 -0.366 RESID 30 (F): CA 63.065 63.065 61.920 1.145 RESID 30 (F): CB 67.562 67.562 38.816 28.746 RESID 30 (F): H 9.725 9.725 9.207 0.518 RESID 31 (F): N 117.555 117.555 116.504 1.051 RESID 31 (F): HA 4.360 4.360 3.960 0.400 RESID 31 (F): CA 60.479 60.479 61.980 -1.501 RESID 31 (F): CB 66.849 66.849 38.264 28.585 RESID 31 (F): H 8.315 8.315 7.512 0.803 RESID 32 (E): N 119.405 119.405 118.906 0.499 RESID 32 (E): HA 3.960 3.960 4.020 -0.060 RESID 32 (E): CA 58.855 58.855 59.313 -0.459 RESID 32 (E): CB 58.480 58.480 29.439 29.041 RESID 32 (E): H 7.649 7.649 7.977 -0.328 RESID 33 (L): N 123.618 123.618 121.182 2.436 RESID 33 (L): HA 3.896 3.896 4.094 -0.198 RESID 33 (L): CA 58.128 58.128 57.545 0.583 RESID 33 (L): CB 69.053 69.053 41.685 27.368 RESID 33 (L): H 8.554 8.554 8.184 0.370 RESID 34 (Q): N 116.546 116.546 116.969 -0.423 RESID 34 (Q): HA 4.260 4.260 3.759 0.501 RESID 34 (Q): CA 59.962 59.962 59.086 0.876 RESID 34 (Q): CB 57.616 57.616 27.982 29.634 RESID 34 (Q): H 8.039 8.039 8.164 -0.125 RESID 35 (E): N 120.490 120.490 118.099 2.391 RESID 35 (E): HA 3.933 3.933 4.125 -0.192 RESID 35 (E): CA 59.440 59.440 58.348 1.092 RESID 35 (E): CB 57.435 57.435 29.310 28.125 RESID 35 (E): H 7.987 7.987 7.701 0.286 RESID 36 (S): N 117.702 117.702 117.260 0.442 RESID 36 (S): HA 4.143 4.143 4.250 -0.107 RESID 36 (S): CA 62.557 62.557 61.760 0.797 RESID 36 (S): CB 62.630 62.630 63.105 -0.475 RESID 36 (S): H 8.095 8.095 7.689 0.406 RESID 37 (I): N 122.697 122.697 121.159 1.538 RESID 37 (I): HA 3.432 3.432 3.893 -0.461 RESID 37 (I): CA 65.580 65.580 65.562 0.018 RESID 37 (I): CB 65.935 65.935 37.655 28.280 RESID 37 (I): H 8.164 8.164 7.799 0.365 RESID 38 (A): N 123.583 123.583 120.467 3.116 RESID 38 (A): HA 3.998 3.998 4.513 -0.515 RESID 38 (A): CA 55.877 55.877 54.362 1.515 RESID 38 (A): CB 74.478 74.478 18.483 55.995 RESID 38 (A): H 8.263 8.263 7.701 0.562 RESID 39 (R): N 118.128 118.128 116.301 1.827 RESID 39 (R): HA 3.993 3.993 4.246 -0.253 RESID 39 (R): CA 58.852 58.852 57.936 0.916 RESID 39 (R): CB 58.363 58.363 30.337 28.026 RESID 39 (R): H 8.006 8.006 7.734 0.272 RESID 40 (E): N 117.131 117.131 117.748 -0.617 RESID 40 (E): HA 3.883 3.883 4.119 -0.236 RESID 40 (E): CA 57.989 57.989 57.911 0.078 RESID 40 (E): CB 57.917 57.917 30.207 27.709 RESID 40 (E): H 7.773 7.773 7.750 0.023 RESID 41 (F): N 122.915 122.915 117.172 5.743 RESID 41 (F): HA 4.847 4.847 4.714 0.133 RESID 41 (F): CA 56.120 56.120 56.562 -0.442 RESID 41 (F): CB 69.756 69.756 41.310 28.446 RESID 41 (F): H 8.086 8.086 8.254 -0.168 RESID 42 (N): N 118.354 118.354 118.867 -0.513 RESID 42 (N): HA 4.602 4.602 4.886 -0.284 RESID 42 (N): CA 54.314 54.314 52.708 1.606 RESID 42 (N): CB 64.807 64.807 38.892 25.915 RESID 42 (N): H 8.185 8.185 8.601 -0.416 RESID 43 (I): N 116.621 116.621 121.209 -4.588 RESID 43 (I): HA 4.547 4.547 4.477 0.070 RESID 43 (I): CA 57.400 57.400 57.573 -0.173 RESID 43 (I): CB 69.214 69.214 41.301 27.913 RESID 43 (I): H 6.172 6.172 7.814 -1.642 RESID 44 (P): HA 4.562 4.562 4.730 -0.168 RESID 44 (P): CA 61.300 61.300 61.652 -0.352 RESID 44 (P): CB 59.576 59.576 31.217 28.359 RESID 45 (P): HA 3.881 3.881 4.319 -0.438 RESID 45 (P): CA 66.607 66.607 64.791 1.816 RESID 45 (P): CB 60.209 60.209 31.888 28.321 RESID 46 (Y): N 121.669 121.669 111.531 10.138 RESID 46 (Y): HA 4.518 4.518 4.703 -0.185 RESID 46 (Y): CA 58.329 58.329 56.763 1.566 RESID 46 (Y): CB 64.336 64.336 37.330 27.006 RESID 46 (Y): H 7.150 7.150 7.433 -0.283 RESID 47 (L): N 119.536 119.536 117.930 1.606 RESID 47 (L): HA 4.477 4.477 4.488 -0.011 RESID 47 (L): CA 53.606 53.606 54.032 -0.426 RESID 47 (L): CB 69.736 69.736 43.575 26.161 RESID 47 (L): H 7.476 7.476 7.189 0.287 RESID 48 (Q): N 116.917 116.917 118.944 -2.027 RESID 48 (Q): HA 3.927 3.927 4.609 -0.682 RESID 48 (Q): CA 56.199 56.199 54.723 1.476 RESID 48 (Q): CB 57.871 57.871 29.827 28.044 RESID 48 (Q): H 7.189 7.189 7.841 -0.652 RESID 49 (C): N 124.585 124.585 125.302 -0.717 RESID 49 (C): HA 4.655 4.655 4.702 -0.047 RESID 49 (C): CA 58.688 58.688 57.719 0.969 RESID 49 (C): CB 54.747 54.747 28.109 26.638 RESID 49 (C): H 8.148 8.148 8.371 -0.223 RESID 50 (I): N 119.534 119.534 129.331 -9.797 RESID 50 (I): HA 4.552 4.552 4.483 0.069 RESID 50 (I): CA 61.500 61.500 61.949 -0.449 RESID 50 (I): CB 67.671 67.671 39.298 28.373 RESID 50 (I): H 9.335 9.335 8.621 0.714 RESID 51 (R): N 125.219 125.219 121.573 3.646 RESID 51 (R): HA 5.577 5.577 4.993 0.584 RESID 51 (R): CA 54.366 54.366 54.785 -0.419 RESID 51 (R): CB 61.991 61.991 34.186 27.805 RESID 51 (R): H 9.063 9.063 8.313 0.750 RESID 52 (Y): N 118.759 118.759 118.951 -0.192 RESID 52 (Y): HA 5.254 5.254 5.102 0.152 RESID 52 (Y): CA 55.643 55.643 55.945 -0.302 RESID 52 (Y): CB 70.577 70.577 41.758 28.819 RESID 52 (Y): H 9.272 9.272 8.074 1.198 RESID 53 (G): N 119.226 119.226 107.853 11.373 RESID 53 (G): CA 72.154 72.154 44.996 27.158 RESID 53 (G): H 8.597 8.597 8.774 -0.177 RESID 54 (F): N 116.392 116.392 120.237 -3.845 RESID 54 (F): HA 4.270 4.270 4.975 -0.705 RESID 54 (F): CA 56.337 56.337 54.107 2.230 RESID 54 (F): CB 70.011 70.011 39.557 30.454 RESID 54 (F): H 7.940 7.940 8.236 -0.296 RESID 55 (P): HA 3.885 3.885 4.301 -0.416 RESID 55 (P): CA 61.713 61.713 61.579 0.134 RESID 55 (P): CB 60.375 60.375 31.153 29.222 RESID 56 (P): HA 4.021 4.021 4.740 -0.719 RESID 56 (P): CA 63.430 63.430 62.543 0.887 RESID 56 (P): CB 60.184 60.184 32.650 27.534 RESID 57 (K): N 123.833 123.833 123.503 0.330 RESID 57 (K): HA 4.475 4.475 4.343 0.132 RESID 57 (K): CA 54.175 54.175 54.072 0.103 RESID 57 (K): CB 63.499 63.499 33.575 29.924 RESID 57 (K): H 8.704 8.704 7.965 0.739 RESID 58 (E): N 121.370 121.370 121.416 -0.046 RESID 58 (E): HA 4.705 4.705 4.565 0.140 RESID 58 (E): CA 56.777 56.777 54.765 2.012 RESID 58 (E): CB 58.628 58.628 29.649 28.979 RESID 58 (E): H 8.518 8.518 8.438 0.080 RESID 59 (L): N 117.064 117.064 125.101 -8.037 RESID 59 (L): HA 4.542 4.542 4.192 0.350 RESID 59 (L): CA 54.187 54.187 55.651 -1.464 RESID 59 (L): CB 69.879 69.879 41.535 28.343 RESID 59 (L): H 9.009 9.009 7.954 1.055 RESID 60 (M): N 126.192 126.192 123.323 2.869 RESID 60 (M): HA 4.710 4.710 4.435 0.275 RESID 60 (M): CA 52.662 52.662 53.237 -0.575 RESID 60 (M): CB 59.471 59.471 31.697 27.774 RESID 60 (M): H 8.198 8.198 7.682 0.516 RESID 61 (P): HA 2.698 2.698 3.814 -1.116 RESID 61 (P): CA 60.248 60.248 61.283 -1.035 RESID 61 (P): CB 58.362 58.362 30.839 27.523 RESID 62 (P): HA 4.212 4.212 4.467 -0.255 RESID 62 (P): CA 61.914 61.914 62.432 -0.518 RESID 62 (P): CB 60.190 60.190 32.864 27.326 RESID 63 (Q): N 120.199 120.199 116.159 4.040 RESID 63 (Q): HA 4.097 4.097 4.596 -0.499 RESID 63 (Q): CA 55.051 55.051 55.147 -0.096 RESID 63 (Q): CB 57.870 57.870 31.381 26.488 RESID 63 (Q): H 8.311 8.311 8.197 0.114 RESID 64 (A): N 123.595 123.595 122.840 0.755 RESID 64 (A): HA 4.207 4.207 4.258 -0.051 RESID 64 (A): CA 53.853 53.853 53.883 -0.030 RESID 64 (A): CB 73.963 73.963 16.840 57.123 RESID 64 (A): H 8.334 8.334 8.569 -0.235 RESID 65 (G): N 125.164 125.164 112.073 13.091 RESID 65 (G): CA 73.464 73.464 45.252 28.212 RESID 65 (G): H 9.200 9.200 8.294 0.906 RESID 66 (M): N 119.677 119.677 120.831 -1.154 RESID 66 (M): HA 4.886 4.886 4.524 0.362 RESID 66 (M): CA 54.500 54.500 57.697 -3.197 RESID 66 (M): CB 59.677 59.677 33.875 25.802 RESID 66 (M): H 8.309 8.309 8.027 0.282 RESID 67 (E): N 119.772 119.772 120.966 -1.194 RESID 67 (E): HA 3.866 3.866 4.276 -0.410 RESID 67 (E): CA 60.893 60.893 59.420 1.473 RESID 67 (E): CB 56.684 56.684 29.047 27.637 RESID 67 (E): H 9.510 9.510 8.384 1.126 RESID 68 (K): N 116.591 116.591 117.690 -1.099 RESID 68 (K): HA 4.499 4.499 4.261 0.238 RESID 68 (K): CA 55.650 55.650 57.422 -1.772 RESID 68 (K): CB 59.515 59.515 32.281 27.234 RESID 68 (K): H 8.573 8.573 8.325 0.248 RESID 69 (E): N 122.472 122.472 120.152 2.320 RESID 69 (E): HA 4.373 4.373 4.646 -0.273 RESID 69 (E): CA 54.660 54.660 53.936 0.724 RESID 69 (E): CB 57.464 57.464 30.254 27.210 RESID 69 (E): H 7.549 7.549 7.742 -0.193 RESID 70 (P): HA 4.380 4.380 4.491 -0.111 RESID 70 (P): CA 62.147 62.147 62.527 -0.380 RESID 70 (P): CB 60.027 60.027 32.473 27.554 RESID 71 (V): N 118.625 118.625 116.568 2.057 RESID 71 (V): HA 4.493 4.493 4.071 0.422 RESID 71 (V): CA 59.000 59.000 60.544 -1.544 RESID 71 (V): CB 59.909 59.909 30.497 29.412 RESID 71 (V): H 8.673 8.673 8.621 0.052 RESID 72 (P): HA 4.634 4.634 4.331 0.303 RESID 72 (P): CA 63.337 63.337 63.554 -0.217 RESID 72 (P): CB 56.945 56.945 31.437 25.508 RESID 73 (L): N 119.683 119.683 118.706 0.977 RESID 73 (L): HA 4.481 4.481 4.678 -0.197 RESID 73 (L): CA 53.367 53.367 53.647 -0.279 RESID 73 (L): CB 72.501 72.501 43.952 28.549 RESID 73 (L): H 7.165 7.165 7.343 -0.178 RESID 74 (Q): N 121.748 121.748 116.778 4.970 RESID 74 (Q): HA 4.525 4.525 4.620 -0.095 RESID 74 (Q): CA 53.399 53.399 53.825 -0.426 RESID 74 (Q): CB 59.539 59.539 33.053 26.486 RESID 74 (Q): H 9.337 9.337 8.404 0.933 RESID 75 (H): N 119.038 119.038 119.963 -0.925 RESID 75 (H): HA 4.157 4.157 4.349 -0.192 RESID 75 (H): CA 59.038 59.038 57.937 1.101 RESID 75 (H): CB 59.557 59.557 28.861 30.696 RESID 75 (H): H 8.830 8.830 8.526 0.304 RESID 76 (G): N 116.469 116.469 115.116 1.353 RESID 76 (G): CA 72.789 72.789 44.878 27.911 RESID 76 (G): H 8.767 8.767 9.071 -0.304 RESID 77 (D): N 121.741 121.741 121.800 -0.059 RESID 77 (D): HA 4.647 4.647 4.995 -0.348 RESID 77 (D): CA 55.530 55.530 53.246 2.284 RESID 77 (D): CB 69.992 69.992 42.360 27.632 RESID 77 (D): H 8.130 8.130 8.230 -0.100 RESID 78 (R): N 117.852 117.852 116.136 1.716 RESID 78 (R): HA 5.336 5.336 4.870 0.466 RESID 78 (R): CA 54.360 54.360 54.974 -0.614 RESID 78 (R): CB 60.210 60.210 32.842 27.368 RESID 78 (R): H 8.349 8.349 8.389 -0.040 RESID 79 (I): N 119.389 119.389 115.684 3.705 RESID 79 (I): HA 5.252 5.252 5.343 -0.091 RESID 79 (I): CA 59.321 59.321 59.571 -0.250 RESID 79 (I): CB 68.710 68.710 41.988 26.722 RESID 79 (I): H 9.002 9.002 8.498 0.504 RESID 80 (T): N 116.678 116.678 117.757 -1.079 RESID 80 (T): HA 5.363 5.363 4.970 0.393 RESID 80 (T): CA 59.609 59.609 61.819 -2.210 RESID 80 (T): CB 71.177 71.177 71.174 0.003 RESID 80 (T): H 9.009 9.009 8.604 0.405 RESID 81 (I): N 122.867 122.867 125.585 -2.718 RESID 81 (I): HA 4.789 4.789 4.699 0.090 RESID 81 (I): CA 58.354 58.354 57.734 0.620 RESID 81 (I): CB 66.894 66.894 40.120 26.774 RESID 81 (I): H 8.828 8.828 9.080 -0.252 RESID 82 (E): N 117.213 117.213 122.873 -5.660 RESID 82 (E): HA 4.294 4.294 4.831 -0.537 RESID 82 (E): CA 54.121 54.121 54.292 -0.171 RESID 82 (E): CB 59.198 59.198 32.308 26.890 RESID 82 (E): H 9.050 9.050 8.245 0.805 RESID 83 (I): N 125.378 125.378 128.524 -3.146 RESID 83 (I): HA 4.178 4.178 4.222 -0.044 RESID 83 (I): CA 61.483 61.483 62.619 -1.136 RESID 83 (I): CB 65.926 65.926 37.278 28.648 RESID 83 (I): H 7.896 7.896 8.432 -0.536 RESID 84 (L): N 119.825 119.825 128.983 -9.158 RESID 84 (L): HA 4.234 4.234 4.363 -0.129 RESID 84 (L): CA 54.850 54.850 54.185 0.665 RESID 84 (L): CB 70.354 70.354 42.637 27.717 RESID 84 (L): H 9.019 9.019 8.682 0.337 RESID 85 (K): N 119.072 119.072 121.757 -2.685 RESID 85 (K): HA 4.230 4.230 4.377 -0.147 RESID 85 (K): CA 56.306 56.306 55.852 0.454 RESID 85 (K): CB 61.105 61.105 32.065 29.041 RESID 85 (K): H 8.176 8.176 8.403 -0.227 N HA C CA CB H RESID 8 (K): 1.622 0.756 ----- 0.087 28.791 0.370 RESID 9 (K): 3.356 0.090 ----- 0.692 27.353 3.885 RESID 10 (I): 0.024 0.095 ----- -0.971 26.162 0.453 RESID 11 (R): 4.473 0.139 ----- 0.674 27.399 0.424 RESID 12 (I): 0.670 0.085 ----- -0.156 25.353 0.007 RESID 13 (T): -0.622 0.189 ----- -1.220 0.531 -0.037 RESID 14 (T): 6.582 0.322 ----- 0.404 0.211 -0.520 RESID 15 (N): -7.200 0.381 ----- -1.480 27.694 -0.512 RESID 16 (D): -3.378 0.179 ----- -2.385 27.112 0.194 RESID 17 (G): 11.439 ----- ----- 29.116 ----- -0.777 RESID 18 (R): 1.090 -0.204 ----- 1.175 28.199 -0.528 RESID 19 (Q): -1.903 0.235 ----- -0.298 28.201 0.043 RESID 20 (S): 0.759 -0.072 ----- -0.519 -0.069 -0.207 RESID 21 (M): 2.657 -0.106 ----- -0.015 26.015 0.169 RESID 22 (V): 12.160 -0.122 ----- 0.062 28.253 0.424 RESID 23 (T): 4.136 0.241 ----- 1.845 1.167 0.118 RESID 24 (L): -8.486 0.730 ----- -3.527 29.431 1.408 RESID 25 (K): -5.413 0.495 ----- -1.359 28.541 0.522 RESID 26 (S): ----- -0.240 ----- 1.230 -0.874 ----- RESID 27 (S): ----- -0.336 ----- -0.095 0.660 ----- RESID 28 (T): -0.215 -0.439 ----- 2.983 1.201 -0.338 RESID 29 (T): -1.957 0.145 ----- -0.810 1.953 0.606 RESID 30 (F): -0.339 -0.366 ----- 1.145 28.746 0.518 RESID 31 (F): 1.051 0.400 ----- -1.501 28.585 0.803 RESID 32 (E): 0.499 -0.060 ----- -0.459 29.041 -0.328 RESID 33 (L): 2.436 -0.198 ----- 0.583 27.368 0.370 RESID 34 (Q): -0.423 0.501 ----- 0.876 29.634 -0.125 RESID 35 (E): 2.391 -0.192 ----- 1.092 28.125 0.286 RESID 36 (S): 0.442 -0.107 ----- 0.797 -0.475 0.406 RESID 37 (I): 1.538 -0.461 ----- 0.018 28.280 0.365 RESID 38 (A): 3.116 -0.515 ----- 1.515 55.995 0.562 RESID 39 (R): 1.827 -0.253 ----- 0.916 28.026 0.272 RESID 40 (E): -0.617 -0.236 ----- 0.078 27.709 0.023 RESID 41 (F): 5.743 0.133 ----- -0.442 28.446 -0.168 RESID 42 (N): -0.513 -0.284 ----- 1.606 25.915 -0.416 RESID 43 (I): -4.588 0.070 ----- -0.173 27.913 -1.642 RESID 44 (P): ----- -0.168 ----- -0.352 28.359 ----- RESID 45 (P): ----- -0.438 ----- 1.816 28.321 ----- RESID 46 (Y): 10.138 -0.185 ----- 1.566 27.006 -0.283 RESID 47 (L): 1.606 -0.011 ----- -0.426 26.161 0.287 RESID 48 (Q): -2.027 -0.682 ----- 1.476 28.044 -0.652 RESID 49 (C): -0.717 -0.047 ----- 0.969 26.638 -0.223 RESID 50 (I): -9.797 0.069 ----- -0.449 28.373 0.714 RESID 51 (R): 3.646 0.584 ----- -0.419 27.805 0.750 RESID 52 (Y): -0.192 0.152 ----- -0.302 28.819 1.198 RESID 53 (G): 11.373 ----- ----- 27.158 ----- -0.177 RESID 54 (F): -3.845 -0.705 ----- 2.230 30.454 -0.296 RESID 55 (P): ----- -0.416 ----- 0.134 29.222 ----- RESID 56 (P): ----- -0.719 ----- 0.887 27.534 ----- RESID 57 (K): 0.330 0.132 ----- 0.103 29.924 0.739 RESID 58 (E): -0.046 0.140 ----- 2.012 28.979 0.080 RESID 59 (L): -8.037 0.350 ----- -1.464 28.343 1.055 RESID 60 (M): 2.869 0.275 ----- -0.575 27.774 0.516 RESID 61 (P): ----- -1.116 ----- -1.035 27.523 ----- RESID 62 (P): ----- -0.255 ----- -0.518 27.326 ----- RESID 63 (Q): 4.040 -0.499 ----- -0.096 26.488 0.114 RESID 64 (A): 0.755 -0.051 ----- -0.030 57.123 -0.235 RESID 65 (G): 13.091 ----- ----- 28.212 ----- 0.906 RESID 66 (M): -1.154 0.362 ----- -3.197 25.802 0.282 RESID 67 (E): -1.194 -0.410 ----- 1.473 27.637 1.126 RESID 68 (K): -1.099 0.238 ----- -1.772 27.234 0.248 RESID 69 (E): 2.320 -0.273 ----- 0.724 27.210 -0.193 RESID 70 (P): ----- -0.111 ----- -0.380 27.554 ----- RESID 71 (V): 2.057 0.422 ----- -1.544 29.412 0.052 RESID 72 (P): ----- 0.303 ----- -0.217 25.508 ----- RESID 73 (L): 0.977 -0.197 ----- -0.279 28.549 -0.178 RESID 74 (Q): 4.970 -0.095 ----- -0.426 26.486 0.933 RESID 75 (H): -0.925 -0.192 ----- 1.101 30.696 0.304 RESID 76 (G): 1.353 ----- ----- 27.911 ----- -0.304 RESID 77 (D): -0.059 -0.348 ----- 2.284 27.632 -0.100 RESID 78 (R): 1.716 0.466 ----- -0.614 27.368 -0.040 RESID 79 (I): 3.705 -0.091 ----- -0.250 26.722 0.504 RESID 80 (T): -1.079 0.393 ----- -2.210 0.003 0.405 RESID 81 (I): -2.718 0.090 ----- 0.620 26.774 -0.252 RESID 82 (E): -5.660 -0.537 ----- -0.171 26.890 0.805 RESID 83 (I): -3.146 -0.044 ----- -1.136 28.648 -0.536 RESID 84 (L): -9.158 -0.129 ----- 0.665 27.717 0.337 RESID 85 (K): -2.685 -0.147 ----- 0.454 29.041 -0.227 DATA CS_STAT_INFO N RMS: 4.619 ppm Count: 69 Average Difference: -0.678 +/- 4.603 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 83 Average Difference: 0.008 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.438 ppm Count: 79 Average Difference: -1.437 +/- 6.316 ppm DATA CS_STAT_INFO CB RMS: 27.199 ppm Count: 75 Average Difference: -24.989 +/- 10.811 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 69 Average Difference: -0.201 +/- 0.691 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 121.801 -1.563 RESID 7 (E): HA 4.578 4.578 4.676 -0.098 RESID 7 (E): CA 55.704 55.704 55.393 0.311 RESID 7 (E): CB 59.736 59.736 31.478 28.258 RESID 7 (E): H 7.976 7.976 8.436 -0.460 RESID 8 (K): N 120.431 120.431 117.993 2.438 RESID 8 (K): HA 4.830 4.830 4.080 0.750 RESID 8 (K): CA 54.660 54.660 54.352 0.308 RESID 8 (K): CB 63.562 63.562 34.323 29.239 RESID 8 (K): H 8.707 8.707 8.360 0.347 RESID 9 (K): N 126.665 126.665 126.142 0.523 RESID 9 (K): HA 5.170 5.170 4.963 0.207 RESID 9 (K): CA 55.514 55.514 55.316 0.198 RESID 9 (K): CB 61.898 61.898 34.193 27.705 RESID 9 (K): H 10.629 10.629 6.297 4.332 RESID 10 (I): N 123.016 123.016 122.320 0.696 RESID 10 (I): HA 4.723 4.723 4.913 -0.190 RESID 10 (I): CA 58.140 58.140 59.054 -0.914 RESID 10 (I): CB 68.558 68.558 42.582 25.976 RESID 10 (I): H 8.828 8.828 8.621 0.207 RESID 11 (R): N 125.651 125.651 121.607 4.044 RESID 11 (R): HA 4.861 4.861 5.143 -0.282 RESID 11 (R): CA 55.788 55.788 54.882 0.906 RESID 11 (R): CB 60.330 60.330 33.320 27.010 RESID 11 (R): H 8.446 8.446 8.379 0.067 RESID 12 (I): N 123.974 123.974 124.179 -0.205 RESID 12 (I): HA 4.866 4.866 5.141 -0.275 RESID 12 (I): CA 60.430 60.430 60.291 0.139 RESID 12 (I): CB 68.105 68.105 42.670 25.435 RESID 12 (I): H 8.890 8.890 9.311 -0.421 RESID 13 (T): N 119.889 119.889 120.548 -0.659 RESID 13 (T): HA 5.386 5.386 5.229 0.157 RESID 13 (T): CA 60.384 60.384 61.262 -0.878 RESID 13 (T): CB 71.410 71.410 70.780 0.630 RESID 13 (T): H 8.214 8.214 8.315 -0.101 RESID 14 (T): N 125.798 125.798 119.055 6.743 RESID 14 (T): HA 5.287 5.287 4.930 0.357 RESID 14 (T): CA 59.790 59.790 59.044 0.746 RESID 14 (T): CB 70.925 70.925 70.842 0.083 RESID 14 (T): H 8.734 8.734 9.078 -0.344 RESID 15 (N): N 117.883 117.883 124.638 -6.755 RESID 15 (N): HA 4.708 4.708 4.304 0.404 RESID 15 (N): CA 54.199 54.199 55.645 -1.446 RESID 15 (N): CB 65.393 65.393 37.769 27.624 RESID 15 (N): H 8.566 8.566 8.910 -0.344 RESID 16 (D): N 116.156 116.156 119.969 -3.813 RESID 16 (D): HA 4.724 4.724 4.480 0.244 RESID 16 (D): CA 52.653 52.653 55.052 -2.399 RESID 16 (D): CB 68.439 68.439 41.578 26.861 RESID 16 (D): H 7.857 7.857 7.692 0.165 RESID 17 (G): N 118.313 118.313 107.620 10.693 RESID 17 (G): CA 73.920 73.920 44.844 29.076 RESID 17 (G): H 7.651 7.651 8.407 -0.756 RESID 18 (R): N 119.707 119.707 118.429 1.278 RESID 18 (R): HA 4.627 4.627 4.836 -0.209 RESID 18 (R): CA 55.843 55.843 54.481 1.361 RESID 18 (R): CB 61.281 61.281 32.896 28.385 RESID 18 (R): H 7.383 7.383 7.901 -0.518 RESID 19 (Q): N 117.857 117.857 119.926 -2.069 RESID 19 (Q): HA 5.714 5.714 5.428 0.286 RESID 19 (Q): CA 54.693 54.693 54.836 -0.143 RESID 19 (Q): CB 60.945 60.945 32.817 28.128 RESID 19 (Q): H 8.571 8.571 8.539 0.032 RESID 20 (S): N 116.086 116.086 115.760 0.326 RESID 20 (S): HA 4.600 4.600 4.731 -0.131 RESID 20 (S): CA 57.217 57.217 57.197 0.020 RESID 20 (S): CB 65.892 65.892 66.191 -0.299 RESID 20 (S): H 9.086 9.086 9.454 -0.368 RESID 21 (M): N 122.645 122.645 118.423 4.222 RESID 21 (M): HA 5.366 5.366 5.613 -0.247 RESID 21 (M): CA 54.020 54.020 54.107 -0.087 RESID 21 (M): CB 61.689 61.689 36.473 25.216 RESID 21 (M): H 8.476 8.476 8.235 0.241 RESID 22 (V): N 121.894 121.894 110.215 11.679 RESID 22 (V): HA 4.452 4.452 4.672 -0.220 RESID 22 (V): CA 60.203 60.203 59.655 0.548 RESID 22 (V): CB 63.106 63.106 35.483 27.623 RESID 22 (V): H 8.910 8.910 8.503 0.407 RESID 23 (T): N 120.969 120.969 116.042 4.927 RESID 23 (T): HA 4.716 4.716 4.369 0.347 RESID 23 (T): CA 62.179 62.179 60.280 1.899 RESID 23 (T): CB 69.100 69.100 68.196 0.904 RESID 23 (T): H 8.595 8.595 8.301 0.294 RESID 24 (L): N 116.072 116.072 123.772 -7.700 RESID 24 (L): HA 4.657 4.657 3.907 0.750 RESID 24 (L): CA 52.819 52.819 56.685 -3.866 RESID 24 (L): CB 71.796 71.796 42.340 29.456 RESID 24 (L): H 9.293 9.293 7.699 1.594 RESID 25 (K): N 119.011 119.011 125.192 -6.181 RESID 25 (K): HA 4.684 4.684 4.290 0.394 RESID 25 (K): CA 55.578 55.578 56.743 -1.165 RESID 25 (K): CB 61.903 61.903 32.761 29.142 RESID 25 (K): H 8.465 8.465 7.841 0.624 RESID 26 (S): HA 3.938 3.938 4.147 -0.209 RESID 26 (S): CA 62.044 62.044 61.530 0.514 RESID 26 (S): CB 62.438 62.438 63.230 -0.792 RESID 27 (S): HA 4.361 4.361 4.627 -0.266 RESID 27 (S): CA 57.663 57.663 57.026 0.637 RESID 27 (S): CB 63.870 63.870 62.673 1.197 RESID 28 (T): N 119.981 119.981 120.760 -0.779 RESID 28 (T): HA 4.322 4.322 4.689 -0.367 RESID 28 (T): CA 65.387 65.387 62.396 2.991 RESID 28 (T): CB 70.104 70.104 69.685 0.419 RESID 28 (T): H 7.452 7.452 7.999 -0.547 RESID 29 (T): N 120.236 120.236 122.428 -2.192 RESID 29 (T): HA 4.691 4.691 4.610 0.081 RESID 29 (T): CA 60.453 60.453 60.196 0.257 RESID 29 (T): CB 72.361 72.361 70.324 2.037 RESID 29 (T): H 8.663 8.663 8.345 0.318 RESID 30 (F): N 122.822 122.822 123.991 -1.169 RESID 30 (F): HA 3.714 3.714 4.040 -0.326 RESID 30 (F): CA 63.065 63.065 62.145 0.920 RESID 30 (F): CB 67.562 67.562 38.919 28.643 RESID 30 (F): H 9.725 9.725 9.017 0.708 RESID 31 (F): N 117.555 117.555 116.604 0.951 RESID 31 (F): HA 4.360 4.360 4.049 0.311 RESID 31 (F): CA 60.479 60.479 60.726 -0.247 RESID 31 (F): CB 66.849 66.849 37.987 28.862 RESID 31 (F): H 8.315 8.315 7.309 1.006 RESID 32 (E): N 119.405 119.405 119.364 0.041 RESID 32 (E): HA 3.960 3.960 3.967 -0.007 RESID 32 (E): CA 58.855 58.855 59.404 -0.549 RESID 32 (E): CB 58.480 58.480 29.556 28.924 RESID 32 (E): H 7.649 7.649 8.268 -0.619 RESID 33 (L): N 123.618 123.618 121.421 2.197 RESID 33 (L): HA 3.896 3.896 4.115 -0.219 RESID 33 (L): CA 58.128 58.128 57.495 0.633 RESID 33 (L): CB 69.053 69.053 41.743 27.310 RESID 33 (L): H 8.554 8.554 8.357 0.197 RESID 34 (Q): N 116.546 116.546 116.807 -0.261 RESID 34 (Q): HA 4.260 4.260 3.789 0.471 RESID 34 (Q): CA 59.962 59.962 59.127 0.835 RESID 34 (Q): CB 57.616 57.616 28.054 29.562 RESID 34 (Q): H 8.039 8.039 7.965 0.074 RESID 35 (E): N 120.490 120.490 118.103 2.387 RESID 35 (E): HA 3.933 3.933 4.064 -0.131 RESID 35 (E): CA 59.440 59.440 58.350 1.089 RESID 35 (E): CB 57.435 57.435 29.415 28.020 RESID 35 (E): H 7.987 7.987 7.692 0.295 RESID 36 (S): N 117.702 117.702 116.108 1.594 RESID 36 (S): HA 4.143 4.143 4.218 -0.075 RESID 36 (S): CA 62.557 62.557 62.197 0.360 RESID 36 (S): CB 62.630 62.630 63.187 -0.557 RESID 36 (S): H 8.095 8.095 7.516 0.579 RESID 37 (I): N 122.697 122.697 121.354 1.343 RESID 37 (I): HA 3.432 3.432 3.892 -0.460 RESID 37 (I): CA 65.580 65.580 65.519 0.061 RESID 37 (I): CB 65.935 65.935 37.581 28.354 RESID 37 (I): H 8.164 8.164 7.745 0.419 RESID 38 (A): N 123.583 123.583 120.424 3.159 RESID 38 (A): HA 3.998 3.998 4.483 -0.485 RESID 38 (A): CA 55.877 55.877 54.431 1.446 RESID 38 (A): CB 74.478 74.478 18.447 56.031 RESID 38 (A): H 8.263 8.263 7.686 0.577 RESID 39 (R): N 118.128 118.128 116.742 1.386 RESID 39 (R): HA 3.993 3.993 4.242 -0.249 RESID 39 (R): CA 58.852 58.852 57.819 1.034 RESID 39 (R): CB 58.363 58.363 30.287 28.076 RESID 39 (R): H 8.006 8.006 7.806 0.200 RESID 40 (E): N 117.131 117.131 118.055 -0.924 RESID 40 (E): HA 3.883 3.883 4.030 -0.147 RESID 40 (E): CA 57.989 57.989 58.679 -0.691 RESID 40 (E): CB 57.917 57.917 29.928 27.988 RESID 40 (E): H 7.773 7.773 7.849 -0.076 RESID 41 (F): N 122.915 122.915 115.967 6.948 RESID 41 (F): HA 4.847 4.847 4.595 0.252 RESID 41 (F): CA 56.120 56.120 57.061 -0.941 RESID 41 (F): CB 69.756 69.756 41.687 28.069 RESID 41 (F): H 8.086 8.086 8.120 -0.034 RESID 42 (N): N 118.354 118.354 118.537 -0.183 RESID 42 (N): HA 4.602 4.602 4.862 -0.260 RESID 42 (N): CA 54.314 54.314 52.761 1.553 RESID 42 (N): CB 64.807 64.807 38.783 26.024 RESID 42 (N): H 8.185 8.185 8.584 -0.399 RESID 43 (I): N 116.621 116.621 121.516 -4.895 RESID 43 (I): HA 4.547 4.547 4.428 0.119 RESID 43 (I): CA 57.400 57.400 57.640 -0.240 RESID 43 (I): CB 69.214 69.214 41.509 27.705 RESID 43 (I): H 6.172 6.172 7.906 -1.734 RESID 44 (P): HA 4.562 4.562 4.671 -0.109 RESID 44 (P): CA 61.300 61.300 61.231 0.069 RESID 44 (P): CB 59.576 59.576 30.624 28.952 RESID 45 (P): HA 3.881 3.881 4.274 -0.393 RESID 45 (P): CA 66.607 66.607 65.131 1.476 RESID 45 (P): CB 60.209 60.209 31.757 28.452 RESID 46 (Y): N 121.669 121.669 112.807 8.862 RESID 46 (Y): HA 4.518 4.518 4.804 -0.286 RESID 46 (Y): CA 58.329 58.329 57.065 1.264 RESID 46 (Y): CB 64.336 64.336 37.297 27.039 RESID 46 (Y): H 7.150 7.150 7.639 -0.489 RESID 47 (L): N 119.536 119.536 117.940 1.596 RESID 47 (L): HA 4.477 4.477 4.475 0.002 RESID 47 (L): CA 53.606 53.606 53.990 -0.384 RESID 47 (L): CB 69.736 69.736 43.404 26.332 RESID 47 (L): H 7.476 7.476 7.215 0.261 RESID 48 (Q): N 116.917 116.917 119.147 -2.230 RESID 48 (Q): HA 3.927 3.927 4.604 -0.677 RESID 48 (Q): CA 56.199 56.199 54.586 1.613 RESID 48 (Q): CB 57.871 57.871 29.750 28.121 RESID 48 (Q): H 7.189 7.189 7.876 -0.687 RESID 49 (C): N 124.585 124.585 125.354 -0.769 RESID 49 (C): HA 4.655 4.655 4.714 -0.059 RESID 49 (C): CA 58.688 58.688 57.411 1.277 RESID 49 (C): CB 54.747 54.747 28.134 26.613 RESID 49 (C): H 8.148 8.148 8.424 -0.276 RESID 50 (I): N 119.534 119.534 129.093 -9.559 RESID 50 (I): HA 4.552 4.552 4.380 0.172 RESID 50 (I): CA 61.500 61.500 62.214 -0.714 RESID 50 (I): CB 67.671 67.671 39.164 28.507 RESID 50 (I): H 9.335 9.335 8.565 0.770 RESID 51 (R): N 125.219 125.219 120.922 4.297 RESID 51 (R): HA 5.577 5.577 5.011 0.566 RESID 51 (R): CA 54.366 54.366 54.835 -0.469 RESID 51 (R): CB 61.991 61.991 34.221 27.770 RESID 51 (R): H 9.063 9.063 8.246 0.817 RESID 52 (Y): N 118.759 118.759 118.844 -0.085 RESID 52 (Y): HA 5.254 5.254 5.045 0.209 RESID 52 (Y): CA 55.643 55.643 55.799 -0.156 RESID 52 (Y): CB 70.577 70.577 41.670 28.907 RESID 52 (Y): H 9.272 9.272 8.160 1.112 RESID 53 (G): N 119.226 119.226 108.370 10.856 RESID 53 (G): CA 72.154 72.154 44.700 27.454 RESID 53 (G): H 8.597 8.597 8.653 -0.056 RESID 54 (F): N 116.392 116.392 120.484 -4.092 RESID 54 (F): HA 4.270 4.270 4.875 -0.605 RESID 54 (F): CA 56.337 56.337 54.697 1.640 RESID 54 (F): CB 70.011 70.011 39.782 30.229 RESID 54 (F): H 7.940 7.940 8.197 -0.257 RESID 55 (P): HA 3.885 3.885 4.722 -0.837 RESID 55 (P): CA 61.713 61.713 61.447 0.266 RESID 55 (P): CB 60.375 60.375 31.072 29.303 RESID 56 (P): HA 4.021 4.021 4.347 -0.326 RESID 56 (P): CA 63.430 63.430 62.518 0.912 RESID 56 (P): CB 60.184 60.184 32.247 27.937 RESID 57 (K): N 123.833 123.833 123.693 0.140 RESID 57 (K): HA 4.475 4.475 4.318 0.157 RESID 57 (K): CA 54.175 54.175 54.202 -0.027 RESID 57 (K): CB 63.499 63.499 33.614 29.884 RESID 57 (K): H 8.704 8.704 7.883 0.821 RESID 58 (E): N 121.370 121.370 121.533 -0.163 RESID 58 (E): HA 4.705 4.705 4.588 0.117 RESID 58 (E): CA 56.777 56.777 54.718 2.058 RESID 58 (E): CB 58.628 58.628 29.642 28.986 RESID 58 (E): H 8.518 8.518 8.476 0.042 RESID 59 (L): N 117.064 117.064 125.543 -8.479 RESID 59 (L): HA 4.542 4.542 4.268 0.274 RESID 59 (L): CA 54.187 54.187 55.587 -1.400 RESID 59 (L): CB 69.879 69.879 41.344 28.535 RESID 59 (L): H 9.009 9.009 8.020 0.989 RESID 60 (M): N 126.192 126.192 123.175 3.017 RESID 60 (M): HA 4.710 4.710 4.554 0.156 RESID 60 (M): CA 52.662 52.662 53.080 -0.418 RESID 60 (M): CB 59.471 59.471 31.642 27.829 RESID 60 (M): H 8.198 8.198 7.725 0.473 RESID 61 (P): HA 2.698 2.698 3.512 -0.814 RESID 61 (P): CA 60.248 60.248 61.346 -1.098 RESID 61 (P): CB 58.362 58.362 30.526 27.836 RESID 62 (P): HA 4.212 4.212 4.338 -0.126 RESID 62 (P): CA 61.914 61.914 62.428 -0.513 RESID 62 (P): CB 60.190 60.190 32.607 27.583 RESID 63 (Q): N 120.199 120.199 116.330 3.869 RESID 63 (Q): HA 4.097 4.097 4.530 -0.433 RESID 63 (Q): CA 55.051 55.051 54.772 0.279 RESID 63 (Q): CB 57.870 57.870 31.389 26.481 RESID 63 (Q): H 8.311 8.311 8.093 0.218 RESID 64 (A): N 123.595 123.595 122.044 1.551 RESID 64 (A): HA 4.207 4.207 4.161 0.046 RESID 64 (A): CA 53.853 53.853 53.977 -0.124 RESID 64 (A): CB 73.963 73.963 17.171 56.792 RESID 64 (A): H 8.334 8.334 8.510 -0.176 RESID 65 (G): N 125.164 125.164 111.353 13.811 RESID 65 (G): CA 73.464 73.464 45.354 28.110 RESID 65 (G): H 9.200 9.200 8.407 0.793 RESID 66 (M): N 119.677 119.677 120.853 -1.176 RESID 66 (M): HA 4.886 4.886 4.555 0.331 RESID 66 (M): CA 54.500 54.500 56.948 -2.448 RESID 66 (M): CB 59.677 59.677 33.726 25.951 RESID 66 (M): H 8.309 8.309 7.979 0.330 RESID 67 (E): N 119.772 119.772 120.764 -0.992 RESID 67 (E): HA 3.866 3.866 3.880 -0.014 RESID 67 (E): CA 60.893 60.893 59.195 1.698 RESID 67 (E): CB 56.684 56.684 29.324 27.360 RESID 67 (E): H 9.510 9.510 8.220 1.290 RESID 68 (K): N 116.591 116.591 116.175 0.416 RESID 68 (K): HA 4.499 4.499 4.350 0.149 RESID 68 (K): CA 55.650 55.650 57.057 -1.407 RESID 68 (K): CB 59.515 59.515 32.283 27.232 RESID 68 (K): H 8.573 8.573 8.263 0.310 RESID 69 (E): N 122.472 122.472 120.531 1.941 RESID 69 (E): HA 4.373 4.373 4.547 -0.174 RESID 69 (E): CA 54.660 54.660 54.088 0.572 RESID 69 (E): CB 57.464 57.464 29.407 28.057 RESID 69 (E): H 7.549 7.549 7.731 -0.182 RESID 70 (P): HA 4.380 4.380 4.493 -0.113 RESID 70 (P): CA 62.147 62.147 62.346 -0.199 RESID 70 (P): CB 60.027 60.027 32.774 27.253 RESID 71 (V): N 118.625 118.625 115.785 2.840 RESID 71 (V): HA 4.493 4.493 4.040 0.453 RESID 71 (V): CA 59.000 59.000 60.300 -1.300 RESID 71 (V): CB 59.909 59.909 30.632 29.277 RESID 71 (V): H 8.673 8.673 8.655 0.018 RESID 72 (P): HA 4.634 4.634 4.342 0.292 RESID 72 (P): CA 63.337 63.337 63.453 -0.116 RESID 72 (P): CB 56.945 56.945 31.488 25.456 RESID 73 (L): N 119.683 119.683 118.671 1.012 RESID 73 (L): HA 4.481 4.481 4.694 -0.213 RESID 73 (L): CA 53.367 53.367 53.658 -0.291 RESID 73 (L): CB 72.501 72.501 43.973 28.528 RESID 73 (L): H 7.165 7.165 7.326 -0.161 RESID 74 (Q): N 121.748 121.748 117.183 4.565 RESID 74 (Q): HA 4.525 4.525 4.620 -0.095 RESID 74 (Q): CA 53.399 53.399 53.704 -0.305 RESID 74 (Q): CB 59.539 59.539 33.054 26.485 RESID 74 (Q): H 9.337 9.337 8.227 1.110 RESID 75 (H): N 119.038 119.038 119.786 -0.748 RESID 75 (H): HA 4.157 4.157 4.306 -0.149 RESID 75 (H): CA 59.038 59.038 58.180 0.858 RESID 75 (H): CB 59.557 59.557 28.932 30.625 RESID 75 (H): H 8.830 8.830 8.522 0.308 RESID 76 (G): N 116.469 116.469 116.895 -0.426 RESID 76 (G): CA 72.789 72.789 44.793 27.996 RESID 76 (G): H 8.767 8.767 9.328 -0.561 RESID 77 (D): N 121.741 121.741 121.693 0.048 RESID 77 (D): HA 4.647 4.647 4.943 -0.296 RESID 77 (D): CA 55.530 55.530 53.254 2.276 RESID 77 (D): CB 69.992 69.992 42.979 27.013 RESID 77 (D): H 8.130 8.130 8.368 -0.238 RESID 78 (R): N 117.852 117.852 116.220 1.632 RESID 78 (R): HA 5.336 5.336 5.083 0.253 RESID 78 (R): CA 54.360 54.360 54.842 -0.482 RESID 78 (R): CB 60.210 60.210 32.391 27.819 RESID 78 (R): H 8.349 8.349 8.477 -0.128 RESID 79 (I): N 119.389 119.389 116.359 3.030 RESID 79 (I): HA 5.252 5.252 5.301 -0.049 RESID 79 (I): CA 59.321 59.321 59.314 0.007 RESID 79 (I): CB 68.710 68.710 42.368 26.342 RESID 79 (I): H 9.002 9.002 9.067 -0.065 RESID 80 (T): N 116.678 116.678 118.812 -2.134 RESID 80 (T): HA 5.363 5.363 5.042 0.321 RESID 80 (T): CA 59.609 59.609 61.360 -1.751 RESID 80 (T): CB 71.177 71.177 70.763 0.414 RESID 80 (T): H 9.009 9.009 8.634 0.375 RESID 81 (I): N 122.867 122.867 125.218 -2.351 RESID 81 (I): HA 4.789 4.789 4.636 0.153 RESID 81 (I): CA 58.354 58.354 57.421 0.933 RESID 81 (I): CB 66.894 66.894 40.031 26.863 RESID 81 (I): H 8.828 8.828 9.013 -0.185 RESID 82 (E): N 117.213 117.213 122.762 -5.549 RESID 82 (E): HA 4.294 4.294 4.878 -0.584 RESID 82 (E): CA 54.121 54.121 54.359 -0.238 RESID 82 (E): CB 59.198 59.198 32.378 26.820 RESID 82 (E): H 9.050 9.050 8.045 1.005 RESID 83 (I): N 125.378 125.378 128.741 -3.363 RESID 83 (I): HA 4.178 4.178 4.228 -0.050 RESID 83 (I): CA 61.483 61.483 62.751 -1.268 RESID 83 (I): CB 65.926 65.926 36.869 29.057 RESID 83 (I): H 7.896 7.896 8.647 -0.751 RESID 84 (L): N 119.825 119.825 126.899 -7.074 RESID 84 (L): HA 4.234 4.234 4.399 -0.165 RESID 84 (L): CA 54.850 54.850 54.188 0.662 RESID 84 (L): CB 70.354 70.354 42.643 27.711 RESID 84 (L): H 9.019 9.019 8.259 0.760 RESID 85 (K): N 119.072 119.072 121.495 -2.423 RESID 85 (K): HA 4.230 4.230 4.366 -0.136 RESID 85 (K): CA 56.306 56.306 56.060 0.246 RESID 85 (K): CB 61.105 61.105 32.075 29.030 RESID 85 (K): H 8.176 8.176 8.307 -0.131 N HA C CA CB H RESID 8 (K): 2.438 0.750 ----- 0.308 29.239 0.347 RESID 9 (K): 0.523 0.207 ----- 0.198 27.705 4.332 RESID 10 (I): 0.696 -0.190 ----- -0.914 25.976 0.207 RESID 11 (R): 4.044 -0.282 ----- 0.906 27.010 0.067 RESID 12 (I): -0.205 -0.275 ----- 0.139 25.435 -0.421 RESID 13 (T): -0.659 0.157 ----- -0.878 0.630 -0.101 RESID 14 (T): 6.743 0.357 ----- 0.746 0.083 -0.344 RESID 15 (N): -6.755 0.404 ----- -1.446 27.624 -0.344 RESID 16 (D): -3.813 0.244 ----- -2.399 26.861 0.165 RESID 17 (G): 10.693 ----- ----- 29.076 ----- -0.756 RESID 18 (R): 1.278 -0.209 ----- 1.361 28.385 -0.518 RESID 19 (Q): -2.069 0.286 ----- -0.143 28.128 0.032 RESID 20 (S): 0.326 -0.131 ----- 0.020 -0.299 -0.368 RESID 21 (M): 4.222 -0.247 ----- -0.087 25.216 0.241 RESID 22 (V): 11.679 -0.220 ----- 0.548 27.623 0.407 RESID 23 (T): 4.927 0.347 ----- 1.899 0.904 0.294 RESID 24 (L): -7.700 0.750 ----- -3.866 29.456 1.594 RESID 25 (K): -6.181 0.394 ----- -1.165 29.142 0.624 RESID 26 (S): ----- -0.209 ----- 0.514 -0.792 ----- RESID 27 (S): ----- -0.266 ----- 0.637 1.197 ----- RESID 28 (T): -0.779 -0.367 ----- 2.991 0.419 -0.547 RESID 29 (T): -2.192 0.081 ----- 0.257 2.037 0.318 RESID 30 (F): -1.169 -0.326 ----- 0.920 28.643 0.708 RESID 31 (F): 0.951 0.311 ----- -0.247 28.862 1.006 RESID 32 (E): 0.041 -0.007 ----- -0.549 28.924 -0.619 RESID 33 (L): 2.197 -0.219 ----- 0.633 27.310 0.197 RESID 34 (Q): -0.261 0.471 ----- 0.835 29.562 0.074 RESID 35 (E): 2.387 -0.131 ----- 1.089 28.020 0.295 RESID 36 (S): 1.594 -0.075 ----- 0.360 -0.557 0.579 RESID 37 (I): 1.343 -0.460 ----- 0.061 28.354 0.419 RESID 38 (A): 3.159 -0.485 ----- 1.446 56.031 0.577 RESID 39 (R): 1.386 -0.249 ----- 1.034 28.076 0.200 RESID 40 (E): -0.924 -0.147 ----- -0.691 27.988 -0.076 RESID 41 (F): 6.948 0.252 ----- -0.941 28.069 -0.034 RESID 42 (N): -0.183 -0.260 ----- 1.553 26.024 -0.399 RESID 43 (I): -4.895 0.119 ----- -0.240 27.705 -1.734 RESID 44 (P): ----- -0.109 ----- 0.069 28.952 ----- RESID 45 (P): ----- -0.393 ----- 1.476 28.452 ----- RESID 46 (Y): 8.862 -0.286 ----- 1.264 27.039 -0.489 RESID 47 (L): 1.596 0.002 ----- -0.384 26.332 0.261 RESID 48 (Q): -2.230 -0.677 ----- 1.613 28.121 -0.687 RESID 49 (C): -0.769 -0.059 ----- 1.277 26.613 -0.276 RESID 50 (I): -9.559 0.172 ----- -0.714 28.507 0.770 RESID 51 (R): 4.297 0.566 ----- -0.469 27.770 0.817 RESID 52 (Y): -0.085 0.209 ----- -0.156 28.907 1.112 RESID 53 (G): 10.856 ----- ----- 27.454 ----- -0.056 RESID 54 (F): -4.092 -0.605 ----- 1.640 30.229 -0.257 RESID 55 (P): ----- -0.837 ----- 0.266 29.303 ----- RESID 56 (P): ----- -0.326 ----- 0.912 27.937 ----- RESID 57 (K): 0.140 0.157 ----- -0.027 29.884 0.821 RESID 58 (E): -0.163 0.117 ----- 2.058 28.986 0.042 RESID 59 (L): -8.479 0.274 ----- -1.400 28.535 0.989 RESID 60 (M): 3.017 0.156 ----- -0.418 27.829 0.473 RESID 61 (P): ----- -0.814 ----- -1.098 27.836 ----- RESID 62 (P): ----- -0.126 ----- -0.513 27.583 ----- RESID 63 (Q): 3.869 -0.433 ----- 0.279 26.481 0.218 RESID 64 (A): 1.551 0.046 ----- -0.124 56.792 -0.176 RESID 65 (G): 13.811 ----- ----- 28.110 ----- 0.793 RESID 66 (M): -1.176 0.331 ----- -2.448 25.951 0.330 RESID 67 (E): -0.992 -0.014 ----- 1.698 27.360 1.290 RESID 68 (K): 0.416 0.149 ----- -1.407 27.232 0.310 RESID 69 (E): 1.941 -0.174 ----- 0.572 28.057 -0.182 RESID 70 (P): ----- -0.113 ----- -0.199 27.253 ----- RESID 71 (V): 2.840 0.453 ----- -1.300 29.277 0.018 RESID 72 (P): ----- 0.292 ----- -0.116 25.456 ----- RESID 73 (L): 1.012 -0.213 ----- -0.291 28.528 -0.161 RESID 74 (Q): 4.565 -0.095 ----- -0.305 26.485 1.110 RESID 75 (H): -0.748 -0.149 ----- 0.858 30.625 0.308 RESID 76 (G): -0.426 ----- ----- 27.996 ----- -0.561 RESID 77 (D): 0.048 -0.296 ----- 2.276 27.013 -0.238 RESID 78 (R): 1.632 0.253 ----- -0.482 27.819 -0.128 RESID 79 (I): 3.030 -0.049 ----- 0.007 26.342 -0.065 RESID 80 (T): -2.134 0.321 ----- -1.751 0.414 0.375 RESID 81 (I): -2.351 0.153 ----- 0.933 26.863 -0.185 RESID 82 (E): -5.549 -0.584 ----- -0.238 26.820 1.005 RESID 83 (I): -3.363 -0.050 ----- -1.268 29.057 -0.751 RESID 84 (L): -7.074 -0.165 ----- 0.662 27.711 0.760 RESID 85 (K): -2.423 -0.136 ----- 0.246 29.030 -0.131 DATA CS_STAT_INFO N RMS: 4.525 ppm Count: 69 Average Difference: -0.581 +/- 4.520 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 83 Average Difference: 0.009 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.436 ppm Count: 79 Average Difference: -1.530 +/- 6.292 ppm DATA CS_STAT_INFO CB RMS: 27.177 ppm Count: 75 Average Difference: -24.968 +/- 10.803 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 69 Average Difference: -0.195 +/- 0.764 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 119.591 0.647 RESID 7 (E): HA 4.578 4.578 4.703 -0.125 RESID 7 (E): CA 55.704 55.704 55.499 0.205 RESID 7 (E): CB 59.736 59.736 31.933 27.803 RESID 7 (E): H 7.976 7.976 8.327 -0.351 RESID 8 (K): N 120.431 120.431 118.023 2.408 RESID 8 (K): HA 4.830 4.830 4.016 0.814 RESID 8 (K): CA 54.660 54.660 54.552 0.108 RESID 8 (K): CB 63.562 63.562 35.017 28.545 RESID 8 (K): H 8.707 8.707 8.060 0.647 RESID 9 (K): N 126.665 126.665 121.295 5.370 RESID 9 (K): HA 5.170 5.170 4.999 0.171 RESID 9 (K): CA 55.514 55.514 54.792 0.722 RESID 9 (K): CB 61.898 61.898 35.609 26.289 RESID 9 (K): H 10.629 10.629 7.115 3.514 RESID 10 (I): N 123.016 123.016 123.593 -0.577 RESID 10 (I): HA 4.723 4.723 4.874 -0.151 RESID 10 (I): CA 58.140 58.140 58.358 -0.219 RESID 10 (I): CB 68.558 68.558 42.039 26.519 RESID 10 (I): H 8.828 8.828 8.522 0.306 RESID 11 (R): N 125.651 125.651 120.903 4.748 RESID 11 (R): HA 4.861 4.861 4.687 0.174 RESID 11 (R): CA 55.788 55.788 55.019 0.769 RESID 11 (R): CB 60.330 60.330 32.773 27.557 RESID 11 (R): H 8.446 8.446 8.440 0.006 RESID 12 (I): N 123.974 123.974 121.341 2.633 RESID 12 (I): HA 4.866 4.866 4.698 0.168 RESID 12 (I): CA 60.430 60.430 60.634 -0.204 RESID 12 (I): CB 68.105 68.105 42.887 25.218 RESID 12 (I): H 8.890 8.890 8.703 0.187 RESID 13 (T): N 119.889 119.889 120.801 -0.912 RESID 13 (T): HA 5.386 5.386 5.219 0.167 RESID 13 (T): CA 60.384 60.384 61.223 -0.839 RESID 13 (T): CB 71.410 71.410 70.803 0.607 RESID 13 (T): H 8.214 8.214 8.141 0.073 RESID 14 (T): N 125.798 125.798 118.941 6.857 RESID 14 (T): HA 5.287 5.287 4.729 0.558 RESID 14 (T): CA 59.790 59.790 59.731 0.059 RESID 14 (T): CB 70.925 70.925 70.566 0.359 RESID 14 (T): H 8.734 8.734 9.068 -0.334 RESID 15 (N): N 117.883 117.883 124.485 -6.602 RESID 15 (N): HA 4.708 4.708 4.359 0.349 RESID 15 (N): CA 54.199 54.199 55.632 -1.433 RESID 15 (N): CB 65.393 65.393 38.167 27.226 RESID 15 (N): H 8.566 8.566 9.155 -0.589 RESID 16 (D): N 116.156 116.156 119.401 -3.245 RESID 16 (D): HA 4.724 4.724 4.488 0.236 RESID 16 (D): CA 52.653 52.653 54.888 -2.235 RESID 16 (D): CB 68.439 68.439 41.302 27.137 RESID 16 (D): H 7.857 7.857 7.773 0.084 RESID 17 (G): N 118.313 118.313 107.746 10.567 RESID 17 (G): CA 73.920 73.920 44.863 29.057 RESID 17 (G): H 7.651 7.651 8.438 -0.787 RESID 18 (R): N 119.707 119.707 118.573 1.134 RESID 18 (R): HA 4.627 4.627 4.822 -0.195 RESID 18 (R): CA 55.843 55.843 54.666 1.177 RESID 18 (R): CB 61.281 61.281 33.059 28.222 RESID 18 (R): H 7.383 7.383 7.903 -0.520 RESID 19 (Q): N 117.857 117.857 119.709 -1.852 RESID 19 (Q): HA 5.714 5.714 5.434 0.280 RESID 19 (Q): CA 54.693 54.693 55.011 -0.318 RESID 19 (Q): CB 60.945 60.945 32.286 28.659 RESID 19 (Q): H 8.571 8.571 8.471 0.100 RESID 20 (S): N 116.086 116.086 115.543 0.543 RESID 20 (S): HA 4.600 4.600 4.624 -0.024 RESID 20 (S): CA 57.217 57.217 57.771 -0.554 RESID 20 (S): CB 65.892 65.892 64.868 1.024 RESID 20 (S): H 9.086 9.086 9.371 -0.285 RESID 21 (M): N 122.645 122.645 121.120 1.525 RESID 21 (M): HA 5.366 5.366 5.291 0.075 RESID 21 (M): CA 54.020 54.020 54.344 -0.325 RESID 21 (M): CB 61.689 61.689 35.555 26.134 RESID 21 (M): H 8.476 8.476 8.123 0.353 RESID 22 (V): N 121.894 121.894 108.956 12.938 RESID 22 (V): HA 4.452 4.452 4.711 -0.259 RESID 22 (V): CA 60.203 60.203 59.198 1.005 RESID 22 (V): CB 63.106 63.106 35.215 27.891 RESID 22 (V): H 8.910 8.910 8.602 0.308 RESID 23 (T): N 120.969 120.969 116.562 4.407 RESID 23 (T): HA 4.716 4.716 4.403 0.313 RESID 23 (T): CA 62.179 62.179 60.497 1.682 RESID 23 (T): CB 69.100 69.100 68.034 1.066 RESID 23 (T): H 8.595 8.595 8.374 0.221 RESID 24 (L): N 116.072 116.072 124.573 -8.501 RESID 24 (L): HA 4.657 4.657 3.964 0.693 RESID 24 (L): CA 52.819 52.819 56.412 -3.593 RESID 24 (L): CB 71.796 71.796 42.237 29.559 RESID 24 (L): H 9.293 9.293 7.916 1.377 RESID 25 (K): N 119.011 119.011 124.789 -5.778 RESID 25 (K): HA 4.684 4.684 4.256 0.428 RESID 25 (K): CA 55.578 55.578 57.298 -1.720 RESID 25 (K): CB 61.903 61.903 33.233 28.670 RESID 25 (K): H 8.465 8.465 7.725 0.740 RESID 26 (S): HA 3.938 3.938 4.223 -0.285 RESID 26 (S): CA 62.044 62.044 61.940 0.104 RESID 26 (S): CB 62.438 62.438 63.356 -0.918 RESID 27 (S): HA 4.361 4.361 4.583 -0.223 RESID 27 (S): CA 57.663 57.663 57.638 0.025 RESID 27 (S): CB 63.870 63.870 63.129 0.741 RESID 28 (T): N 119.981 119.981 119.758 0.223 RESID 28 (T): HA 4.322 4.322 4.653 -0.331 RESID 28 (T): CA 65.387 65.387 62.582 2.805 RESID 28 (T): CB 70.104 70.104 70.123 -0.019 RESID 28 (T): H 7.452 7.452 7.541 -0.089 RESID 29 (T): N 120.236 120.236 121.072 -0.836 RESID 29 (T): HA 4.691 4.691 4.795 -0.104 RESID 29 (T): CA 60.453 60.453 59.931 0.522 RESID 29 (T): CB 72.361 72.361 70.601 1.760 RESID 29 (T): H 8.663 8.663 8.457 0.206 RESID 30 (F): N 122.822 122.822 122.688 0.134 RESID 30 (F): HA 3.714 3.714 4.035 -0.321 RESID 30 (F): CA 63.065 63.065 62.064 1.001 RESID 30 (F): CB 67.562 67.562 38.853 28.709 RESID 30 (F): H 9.725 9.725 9.136 0.589 RESID 31 (F): N 117.555 117.555 116.679 0.876 RESID 31 (F): HA 4.360 4.360 4.018 0.342 RESID 31 (F): CA 60.479 60.479 62.035 -1.556 RESID 31 (F): CB 66.849 66.849 38.169 28.680 RESID 31 (F): H 8.315 8.315 7.402 0.913 RESID 32 (E): N 119.405 119.405 118.800 0.605 RESID 32 (E): HA 3.960 3.960 3.995 -0.035 RESID 32 (E): CA 58.855 58.855 59.595 -0.740 RESID 32 (E): CB 58.480 58.480 29.593 28.887 RESID 32 (E): H 7.649 7.649 8.256 -0.607 RESID 33 (L): N 123.618 123.618 121.899 1.719 RESID 33 (L): HA 3.896 3.896 4.116 -0.220 RESID 33 (L): CA 58.128 58.128 57.562 0.566 RESID 33 (L): CB 69.053 69.053 41.670 27.383 RESID 33 (L): H 8.554 8.554 8.236 0.318 RESID 34 (Q): N 116.546 116.546 117.040 -0.494 RESID 34 (Q): HA 4.260 4.260 3.723 0.537 RESID 34 (Q): CA 59.962 59.962 59.110 0.852 RESID 34 (Q): CB 57.616 57.616 28.005 29.611 RESID 34 (Q): H 8.039 8.039 8.276 -0.237 RESID 35 (E): N 120.490 120.490 118.369 2.121 RESID 35 (E): HA 3.933 3.933 4.082 -0.149 RESID 35 (E): CA 59.440 59.440 58.603 0.837 RESID 35 (E): CB 57.435 57.435 29.399 28.036 RESID 35 (E): H 7.987 7.987 7.765 0.222 RESID 36 (S): N 117.702 117.702 116.754 0.948 RESID 36 (S): HA 4.143 4.143 4.214 -0.071 RESID 36 (S): CA 62.557 62.557 62.417 0.140 RESID 36 (S): CB 62.630 62.630 63.153 -0.523 RESID 36 (S): H 8.095 8.095 7.330 0.765 RESID 37 (I): N 122.697 122.697 121.216 1.481 RESID 37 (I): HA 3.432 3.432 3.847 -0.415 RESID 37 (I): CA 65.580 65.580 65.542 0.038 RESID 37 (I): CB 65.935 65.935 37.562 28.373 RESID 37 (I): H 8.164 8.164 7.900 0.264 RESID 38 (A): N 123.583 123.583 120.316 3.267 RESID 38 (A): HA 3.998 3.998 4.511 -0.513 RESID 38 (A): CA 55.877 55.877 54.290 1.587 RESID 38 (A): CB 74.478 74.478 18.485 55.993 RESID 38 (A): H 8.263 8.263 7.672 0.591 RESID 39 (R): N 118.128 118.128 116.485 1.643 RESID 39 (R): HA 3.993 3.993 4.255 -0.262 RESID 39 (R): CA 58.852 58.852 57.935 0.917 RESID 39 (R): CB 58.363 58.363 30.392 27.971 RESID 39 (R): H 8.006 8.006 7.864 0.142 RESID 40 (E): N 117.131 117.131 118.248 -1.117 RESID 40 (E): HA 3.883 3.883 4.072 -0.189 RESID 40 (E): CA 57.989 57.989 58.611 -0.622 RESID 40 (E): CB 57.917 57.917 30.244 27.673 RESID 40 (E): H 7.773 7.773 7.798 -0.025 RESID 41 (F): N 122.915 122.915 116.363 6.552 RESID 41 (F): HA 4.847 4.847 4.715 0.132 RESID 41 (F): CA 56.120 56.120 56.600 -0.480 RESID 41 (F): CB 69.756 69.756 41.403 28.353 RESID 41 (F): H 8.086 8.086 8.019 0.067 RESID 42 (N): N 118.354 118.354 118.672 -0.318 RESID 42 (N): HA 4.602 4.602 4.848 -0.246 RESID 42 (N): CA 54.314 54.314 52.774 1.540 RESID 42 (N): CB 64.807 64.807 38.729 26.078 RESID 42 (N): H 8.185 8.185 8.582 -0.397 RESID 43 (I): N 116.621 116.621 121.766 -5.145 RESID 43 (I): HA 4.547 4.547 4.447 0.100 RESID 43 (I): CA 57.400 57.400 57.615 -0.215 RESID 43 (I): CB 69.214 69.214 41.367 27.847 RESID 43 (I): H 6.172 6.172 7.904 -1.732 RESID 44 (P): HA 4.562 4.562 4.752 -0.190 RESID 44 (P): CA 61.300 61.300 61.673 -0.373 RESID 44 (P): CB 59.576 59.576 31.256 28.320 RESID 45 (P): HA 3.881 3.881 4.289 -0.408 RESID 45 (P): CA 66.607 66.607 65.092 1.515 RESID 45 (P): CB 60.209 60.209 31.847 28.362 RESID 46 (Y): N 121.669 121.669 112.851 8.818 RESID 46 (Y): HA 4.518 4.518 4.782 -0.264 RESID 46 (Y): CA 58.329 58.329 56.976 1.353 RESID 46 (Y): CB 64.336 64.336 37.218 27.118 RESID 46 (Y): H 7.150 7.150 7.705 -0.555 RESID 47 (L): N 119.536 119.536 117.504 2.032 RESID 47 (L): HA 4.477 4.477 4.449 0.028 RESID 47 (L): CA 53.606 53.606 53.931 -0.325 RESID 47 (L): CB 69.736 69.736 43.361 26.375 RESID 47 (L): H 7.476 7.476 7.087 0.389 RESID 48 (Q): N 116.917 116.917 119.384 -2.467 RESID 48 (Q): HA 3.927 3.927 4.461 -0.534 RESID 48 (Q): CA 56.199 56.199 54.678 1.521 RESID 48 (Q): CB 57.871 57.871 29.901 27.970 RESID 48 (Q): H 7.189 7.189 7.884 -0.695 RESID 49 (C): N 124.585 124.585 125.235 -0.650 RESID 49 (C): HA 4.655 4.655 4.716 -0.061 RESID 49 (C): CA 58.688 58.688 57.517 1.171 RESID 49 (C): CB 54.747 54.747 28.016 26.731 RESID 49 (C): H 8.148 8.148 8.373 -0.225 RESID 50 (I): N 119.534 119.534 129.041 -9.507 RESID 50 (I): HA 4.552 4.552 4.311 0.241 RESID 50 (I): CA 61.500 61.500 62.218 -0.718 RESID 50 (I): CB 67.671 67.671 39.155 28.516 RESID 50 (I): H 9.335 9.335 8.555 0.780 RESID 51 (R): N 125.219 125.219 120.983 4.236 RESID 51 (R): HA 5.577 5.577 5.053 0.524 RESID 51 (R): CA 54.366 54.366 54.866 -0.500 RESID 51 (R): CB 61.991 61.991 34.082 27.909 RESID 51 (R): H 9.063 9.063 7.983 1.080 RESID 52 (Y): N 118.759 118.759 119.416 -0.657 RESID 52 (Y): HA 5.254 5.254 5.029 0.225 RESID 52 (Y): CA 55.643 55.643 55.374 0.269 RESID 52 (Y): CB 70.577 70.577 41.452 29.125 RESID 52 (Y): H 9.272 9.272 8.260 1.012 RESID 53 (G): N 119.226 119.226 107.651 11.575 RESID 53 (G): CA 72.154 72.154 44.790 27.364 RESID 53 (G): H 8.597 8.597 8.701 -0.104 RESID 54 (F): N 116.392 116.392 120.873 -4.481 RESID 54 (F): HA 4.270 4.270 4.885 -0.615 RESID 54 (F): CA 56.337 56.337 54.425 1.913 RESID 54 (F): CB 70.011 70.011 39.805 30.206 RESID 54 (F): H 7.940 7.940 8.186 -0.246 RESID 55 (P): HA 3.885 3.885 4.183 -0.298 RESID 55 (P): CA 61.713 61.713 61.127 0.586 RESID 55 (P): CB 60.375 60.375 30.917 29.458 RESID 56 (P): HA 4.021 4.021 4.582 -0.561 RESID 56 (P): CA 63.430 63.430 62.534 0.896 RESID 56 (P): CB 60.184 60.184 32.271 27.913 RESID 57 (K): N 123.833 123.833 123.713 0.120 RESID 57 (K): HA 4.475 4.475 4.346 0.129 RESID 57 (K): CA 54.175 54.175 54.946 -0.771 RESID 57 (K): CB 63.499 63.499 33.745 29.754 RESID 57 (K): H 8.704 8.704 8.143 0.561 RESID 58 (E): N 121.370 121.370 121.466 -0.096 RESID 58 (E): HA 4.705 4.705 4.649 0.057 RESID 58 (E): CA 56.777 56.777 54.667 2.110 RESID 58 (E): CB 58.628 58.628 29.922 28.706 RESID 58 (E): H 8.518 8.518 8.622 -0.104 RESID 59 (L): N 117.064 117.064 125.656 -8.592 RESID 59 (L): HA 4.542 4.542 4.210 0.332 RESID 59 (L): CA 54.187 54.187 55.488 -1.301 RESID 59 (L): CB 69.879 69.879 41.274 28.605 RESID 59 (L): H 9.009 9.009 8.056 0.953 RESID 60 (M): N 126.192 126.192 123.182 3.010 RESID 60 (M): HA 4.710 4.710 4.433 0.277 RESID 60 (M): CA 52.662 52.662 53.031 -0.369 RESID 60 (M): CB 59.471 59.471 31.566 27.905 RESID 60 (M): H 8.198 8.198 7.664 0.534 RESID 61 (P): HA 2.698 2.698 3.658 -0.960 RESID 61 (P): CA 60.248 60.248 61.283 -1.036 RESID 61 (P): CB 58.362 58.362 30.374 27.988 RESID 62 (P): HA 4.212 4.212 4.345 -0.133 RESID 62 (P): CA 61.914 61.914 62.582 -0.668 RESID 62 (P): CB 60.190 60.190 32.805 27.385 RESID 63 (Q): N 120.199 120.199 116.424 3.775 RESID 63 (Q): HA 4.097 4.097 4.587 -0.490 RESID 63 (Q): CA 55.051 55.051 54.628 0.423 RESID 63 (Q): CB 57.870 57.870 31.342 26.528 RESID 63 (Q): H 8.311 8.311 8.170 0.141 RESID 64 (A): N 123.595 123.595 121.916 1.679 RESID 64 (A): HA 4.207 4.207 4.044 0.163 RESID 64 (A): CA 53.853 53.853 53.848 0.005 RESID 64 (A): CB 73.963 73.963 17.056 56.907 RESID 64 (A): H 8.334 8.334 8.538 -0.204 RESID 65 (G): N 125.164 125.164 112.311 12.853 RESID 65 (G): CA 73.464 73.464 45.315 28.149 RESID 65 (G): H 9.200 9.200 8.348 0.852 RESID 66 (M): N 119.677 119.677 121.117 -1.440 RESID 66 (M): HA 4.886 4.886 4.710 0.176 RESID 66 (M): CA 54.500 54.500 56.957 -2.457 RESID 66 (M): CB 59.677 59.677 33.712 25.965 RESID 66 (M): H 8.309 8.309 7.960 0.349 RESID 67 (E): N 119.772 119.772 119.537 0.235 RESID 67 (E): HA 3.866 3.866 4.356 -0.490 RESID 67 (E): CA 60.893 60.893 59.113 1.780 RESID 67 (E): CB 56.684 56.684 29.373 27.311 RESID 67 (E): H 9.510 9.510 8.115 1.395 RESID 68 (K): N 116.591 116.591 116.262 0.329 RESID 68 (K): HA 4.499 4.499 4.244 0.255 RESID 68 (K): CA 55.650 55.650 57.293 -1.643 RESID 68 (K): CB 59.515 59.515 32.426 27.088 RESID 68 (K): H 8.573 8.573 7.966 0.607 RESID 69 (E): N 122.472 122.472 119.870 2.602 RESID 69 (E): HA 4.373 4.373 4.508 -0.135 RESID 69 (E): CA 54.660 54.660 54.408 0.252 RESID 69 (E): CB 57.464 57.464 29.620 27.844 RESID 69 (E): H 7.549 7.549 7.644 -0.095 RESID 70 (P): HA 4.380 4.380 4.522 -0.142 RESID 70 (P): CA 62.147 62.147 62.392 -0.245 RESID 70 (P): CB 60.027 60.027 32.846 27.181 RESID 71 (V): N 118.625 118.625 114.917 3.708 RESID 71 (V): HA 4.493 4.493 4.098 0.395 RESID 71 (V): CA 59.000 59.000 60.408 -1.408 RESID 71 (V): CB 59.909 59.909 30.606 29.303 RESID 71 (V): H 8.673 8.673 8.683 -0.010 RESID 72 (P): HA 4.634 4.634 4.324 0.310 RESID 72 (P): CA 63.337 63.337 63.542 -0.205 RESID 72 (P): CB 56.945 56.945 31.270 25.674 RESID 73 (L): N 119.683 119.683 118.035 1.648 RESID 73 (L): HA 4.481 4.481 4.884 -0.403 RESID 73 (L): CA 53.367 53.367 53.621 -0.254 RESID 73 (L): CB 72.501 72.501 43.556 28.945 RESID 73 (L): H 7.165 7.165 7.394 -0.229 RESID 74 (Q): N 121.748 121.748 117.770 3.978 RESID 74 (Q): HA 4.525 4.525 4.554 -0.029 RESID 74 (Q): CA 53.399 53.399 53.696 -0.297 RESID 74 (Q): CB 59.539 59.539 32.879 26.660 RESID 74 (Q): H 9.337 9.337 8.423 0.914 RESID 75 (H): N 119.038 119.038 120.227 -1.189 RESID 75 (H): HA 4.157 4.157 4.330 -0.173 RESID 75 (H): CA 59.038 59.038 58.462 0.575 RESID 75 (H): CB 59.557 59.557 28.627 30.930 RESID 75 (H): H 8.830 8.830 8.541 0.289 RESID 76 (G): N 116.469 116.469 114.858 1.611 RESID 76 (G): CA 72.789 72.789 44.928 27.861 RESID 76 (G): H 8.767 8.767 9.293 -0.526 RESID 77 (D): N 121.741 121.741 121.726 0.015 RESID 77 (D): HA 4.647 4.647 5.053 -0.406 RESID 77 (D): CA 55.530 55.530 53.038 2.491 RESID 77 (D): CB 69.992 69.992 42.413 27.579 RESID 77 (D): H 8.130 8.130 8.240 -0.110 RESID 78 (R): N 117.852 117.852 116.526 1.326 RESID 78 (R): HA 5.336 5.336 4.845 0.491 RESID 78 (R): CA 54.360 54.360 54.623 -0.263 RESID 78 (R): CB 60.210 60.210 32.504 27.706 RESID 78 (R): H 8.349 8.349 8.458 -0.109 RESID 79 (I): N 119.389 119.389 115.247 4.142 RESID 79 (I): HA 5.252 5.252 5.269 -0.017 RESID 79 (I): CA 59.321 59.321 59.445 -0.124 RESID 79 (I): CB 68.710 68.710 42.239 26.471 RESID 79 (I): H 9.002 9.002 8.273 0.729 RESID 80 (T): N 116.678 116.678 117.482 -0.804 RESID 80 (T): HA 5.363 5.363 4.929 0.434 RESID 80 (T): CA 59.609 59.609 61.652 -2.043 RESID 80 (T): CB 71.177 71.177 70.880 0.297 RESID 80 (T): H 9.009 9.009 8.622 0.387 RESID 81 (I): N 122.867 122.867 125.280 -2.413 RESID 81 (I): HA 4.789 4.789 4.578 0.211 RESID 81 (I): CA 58.354 58.354 57.849 0.505 RESID 81 (I): CB 66.894 66.894 40.188 26.706 RESID 81 (I): H 8.828 8.828 8.948 -0.120 RESID 82 (E): N 117.213 117.213 123.183 -5.970 RESID 82 (E): HA 4.294 4.294 4.519 -0.225 RESID 82 (E): CA 54.121 54.121 54.483 -0.362 RESID 82 (E): CB 59.198 59.198 32.718 26.480 RESID 82 (E): H 9.050 9.050 7.880 1.170 RESID 83 (I): N 125.378 125.378 127.528 -2.150 RESID 83 (I): HA 4.178 4.178 4.200 -0.022 RESID 83 (I): CA 61.483 61.483 62.574 -1.091 RESID 83 (I): CB 65.926 65.926 37.595 28.331 RESID 83 (I): H 7.896 7.896 8.536 -0.640 RESID 84 (L): N 119.825 119.825 129.483 -9.658 RESID 84 (L): HA 4.234 4.234 4.456 -0.222 RESID 84 (L): CA 54.850 54.850 53.739 1.111 RESID 84 (L): CB 70.354 70.354 42.560 27.794 RESID 84 (L): H 9.019 9.019 8.732 0.287 RESID 85 (K): N 119.072 119.072 122.841 -3.769 RESID 85 (K): HA 4.230 4.230 4.334 -0.104 RESID 85 (K): CA 56.306 56.306 55.850 0.456 RESID 85 (K): CB 61.105 61.105 30.606 30.499 RESID 85 (K): H 8.176 8.176 8.506 -0.330 N HA C CA CB H RESID 8 (K): 2.408 0.814 ----- 0.108 28.545 0.647 RESID 9 (K): 5.370 0.171 ----- 0.722 26.289 3.514 RESID 10 (I): -0.577 -0.151 ----- -0.219 26.519 0.306 RESID 11 (R): 4.748 0.174 ----- 0.769 27.557 0.006 RESID 12 (I): 2.633 0.168 ----- -0.204 25.218 0.187 RESID 13 (T): -0.912 0.167 ----- -0.839 0.607 0.073 RESID 14 (T): 6.857 0.558 ----- 0.059 0.359 -0.334 RESID 15 (N): -6.602 0.349 ----- -1.433 27.226 -0.589 RESID 16 (D): -3.245 0.236 ----- -2.235 27.137 0.084 RESID 17 (G): 10.567 ----- ----- 29.057 ----- -0.787 RESID 18 (R): 1.134 -0.195 ----- 1.177 28.222 -0.520 RESID 19 (Q): -1.852 0.280 ----- -0.318 28.659 0.100 RESID 20 (S): 0.543 -0.024 ----- -0.554 1.024 -0.285 RESID 21 (M): 1.525 0.075 ----- -0.325 26.134 0.353 RESID 22 (V): 12.938 -0.259 ----- 1.005 27.891 0.308 RESID 23 (T): 4.407 0.313 ----- 1.682 1.066 0.221 RESID 24 (L): -8.501 0.693 ----- -3.593 29.559 1.377 RESID 25 (K): -5.778 0.428 ----- -1.720 28.670 0.740 RESID 26 (S): ----- -0.285 ----- 0.104 -0.918 ----- RESID 27 (S): ----- -0.223 ----- 0.025 0.741 ----- RESID 28 (T): 0.223 -0.331 ----- 2.805 -0.019 -0.089 RESID 29 (T): -0.836 -0.104 ----- 0.522 1.760 0.206 RESID 30 (F): 0.134 -0.321 ----- 1.001 28.709 0.589 RESID 31 (F): 0.876 0.342 ----- -1.556 28.680 0.913 RESID 32 (E): 0.605 -0.035 ----- -0.740 28.887 -0.607 RESID 33 (L): 1.719 -0.220 ----- 0.566 27.383 0.318 RESID 34 (Q): -0.494 0.537 ----- 0.852 29.611 -0.237 RESID 35 (E): 2.121 -0.149 ----- 0.837 28.036 0.222 RESID 36 (S): 0.948 -0.071 ----- 0.140 -0.523 0.765 RESID 37 (I): 1.481 -0.415 ----- 0.038 28.373 0.264 RESID 38 (A): 3.267 -0.513 ----- 1.587 55.993 0.591 RESID 39 (R): 1.643 -0.262 ----- 0.917 27.971 0.142 RESID 40 (E): -1.117 -0.189 ----- -0.622 27.673 -0.025 RESID 41 (F): 6.552 0.132 ----- -0.480 28.353 0.067 RESID 42 (N): -0.318 -0.246 ----- 1.540 26.078 -0.397 RESID 43 (I): -5.145 0.100 ----- -0.215 27.847 -1.732 RESID 44 (P): ----- -0.190 ----- -0.373 28.320 ----- RESID 45 (P): ----- -0.408 ----- 1.515 28.362 ----- RESID 46 (Y): 8.818 -0.264 ----- 1.353 27.118 -0.555 RESID 47 (L): 2.032 0.028 ----- -0.325 26.375 0.389 RESID 48 (Q): -2.467 -0.534 ----- 1.521 27.970 -0.695 RESID 49 (C): -0.650 -0.061 ----- 1.171 26.731 -0.225 RESID 50 (I): -9.507 0.241 ----- -0.718 28.516 0.780 RESID 51 (R): 4.236 0.524 ----- -0.500 27.909 1.080 RESID 52 (Y): -0.657 0.225 ----- 0.269 29.125 1.012 RESID 53 (G): 11.575 ----- ----- 27.364 ----- -0.104 RESID 54 (F): -4.481 -0.615 ----- 1.913 30.206 -0.246 RESID 55 (P): ----- -0.298 ----- 0.586 29.458 ----- RESID 56 (P): ----- -0.561 ----- 0.896 27.913 ----- RESID 57 (K): 0.120 0.129 ----- -0.771 29.754 0.561 RESID 58 (E): -0.096 0.057 ----- 2.110 28.706 -0.104 RESID 59 (L): -8.592 0.332 ----- -1.301 28.605 0.953 RESID 60 (M): 3.010 0.277 ----- -0.369 27.905 0.534 RESID 61 (P): ----- -0.960 ----- -1.036 27.988 ----- RESID 62 (P): ----- -0.133 ----- -0.668 27.385 ----- RESID 63 (Q): 3.775 -0.490 ----- 0.423 26.528 0.141 RESID 64 (A): 1.679 0.163 ----- 0.005 56.907 -0.204 RESID 65 (G): 12.853 ----- ----- 28.149 ----- 0.852 RESID 66 (M): -1.440 0.176 ----- -2.457 25.965 0.349 RESID 67 (E): 0.235 -0.490 ----- 1.780 27.311 1.395 RESID 68 (K): 0.329 0.255 ----- -1.643 27.088 0.607 RESID 69 (E): 2.602 -0.135 ----- 0.252 27.844 -0.095 RESID 70 (P): ----- -0.142 ----- -0.245 27.181 ----- RESID 71 (V): 3.708 0.395 ----- -1.408 29.303 -0.010 RESID 72 (P): ----- 0.310 ----- -0.205 25.674 ----- RESID 73 (L): 1.648 -0.403 ----- -0.254 28.945 -0.229 RESID 74 (Q): 3.978 -0.029 ----- -0.297 26.660 0.914 RESID 75 (H): -1.189 -0.173 ----- 0.575 30.930 0.289 RESID 76 (G): 1.611 ----- ----- 27.861 ----- -0.526 RESID 77 (D): 0.015 -0.406 ----- 2.491 27.579 -0.110 RESID 78 (R): 1.326 0.491 ----- -0.263 27.706 -0.109 RESID 79 (I): 4.142 -0.017 ----- -0.124 26.471 0.729 RESID 80 (T): -0.804 0.434 ----- -2.043 0.297 0.387 RESID 81 (I): -2.413 0.211 ----- 0.505 26.706 -0.120 RESID 82 (E): -5.970 -0.225 ----- -0.362 26.480 1.170 RESID 83 (I): -2.150 -0.022 ----- -1.091 28.331 -0.640 RESID 84 (L): -9.658 -0.222 ----- 1.111 27.794 0.287 RESID 85 (K): -3.769 -0.104 ----- 0.456 30.499 -0.330 DATA CS_STAT_INFO N RMS: 4.678 ppm Count: 69 Average Difference: -0.751 +/- 4.651 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 83 Average Difference: -0.009 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.427 ppm Count: 79 Average Difference: -1.475 +/- 6.295 ppm DATA CS_STAT_INFO CB RMS: 27.187 ppm Count: 75 Average Difference: -24.982 +/- 10.797 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 69 Average Difference: -0.205 +/- 0.695 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 122.754 -2.516 RESID 7 (E): HA 4.578 4.578 4.740 -0.162 RESID 7 (E): CA 55.704 55.704 55.288 0.415 RESID 7 (E): CB 59.736 59.736 31.716 28.020 RESID 7 (E): H 7.976 7.976 8.305 -0.329 RESID 8 (K): N 120.431 120.431 117.619 2.812 RESID 8 (K): HA 4.830 4.830 4.177 0.653 RESID 8 (K): CA 54.660 54.660 54.540 0.120 RESID 8 (K): CB 63.562 63.562 34.884 28.678 RESID 8 (K): H 8.707 8.707 8.363 0.344 RESID 9 (K): N 126.665 126.665 122.550 4.115 RESID 9 (K): HA 5.170 5.170 4.894 0.276 RESID 9 (K): CA 55.514 55.514 54.655 0.859 RESID 9 (K): CB 61.898 61.898 34.702 27.196 RESID 9 (K): H 10.629 10.629 6.775 3.854 RESID 10 (I): N 123.016 123.016 123.331 -0.315 RESID 10 (I): HA 4.723 4.723 4.634 0.089 RESID 10 (I): CA 58.140 58.140 58.357 -0.217 RESID 10 (I): CB 68.558 68.558 41.940 26.618 RESID 10 (I): H 8.828 8.828 8.330 0.498 RESID 11 (R): N 125.651 125.651 121.013 4.638 RESID 11 (R): HA 4.861 4.861 4.693 0.168 RESID 11 (R): CA 55.788 55.788 54.990 0.798 RESID 11 (R): CB 60.330 60.330 32.820 27.510 RESID 11 (R): H 8.446 8.446 8.085 0.361 RESID 12 (I): N 123.974 123.974 122.107 1.867 RESID 12 (I): HA 4.866 4.866 4.868 -0.002 RESID 12 (I): CA 60.430 60.430 60.579 -0.149 RESID 12 (I): CB 68.105 68.105 42.871 25.234 RESID 12 (I): H 8.890 8.890 8.851 0.039 RESID 13 (T): N 119.889 119.889 120.934 -1.045 RESID 13 (T): HA 5.386 5.386 5.207 0.179 RESID 13 (T): CA 60.384 60.384 61.266 -0.882 RESID 13 (T): CB 71.410 71.410 71.304 0.106 RESID 13 (T): H 8.214 8.214 8.333 -0.119 RESID 14 (T): N 125.798 125.798 119.042 6.756 RESID 14 (T): HA 5.287 5.287 4.728 0.559 RESID 14 (T): CA 59.790 59.790 59.618 0.172 RESID 14 (T): CB 70.925 70.925 70.600 0.325 RESID 14 (T): H 8.734 8.734 9.059 -0.325 RESID 15 (N): N 117.883 117.883 124.881 -6.998 RESID 15 (N): HA 4.708 4.708 4.344 0.364 RESID 15 (N): CA 54.199 54.199 55.722 -1.523 RESID 15 (N): CB 65.393 65.393 38.249 27.143 RESID 15 (N): H 8.566 8.566 9.177 -0.611 RESID 16 (D): N 116.156 116.156 119.214 -3.058 RESID 16 (D): HA 4.724 4.724 4.504 0.220 RESID 16 (D): CA 52.653 52.653 55.268 -2.615 RESID 16 (D): CB 68.439 68.439 41.154 27.285 RESID 16 (D): H 7.857 7.857 7.728 0.129 RESID 17 (G): N 118.313 118.313 106.665 11.648 RESID 17 (G): CA 73.920 73.920 44.756 29.164 RESID 17 (G): H 7.651 7.651 8.435 -0.784 RESID 18 (R): N 119.707 119.707 118.689 1.018 RESID 18 (R): HA 4.627 4.627 4.821 -0.194 RESID 18 (R): CA 55.843 55.843 54.668 1.175 RESID 18 (R): CB 61.281 61.281 33.082 28.199 RESID 18 (R): H 7.383 7.383 7.883 -0.500 RESID 19 (Q): N 117.857 117.857 120.105 -2.248 RESID 19 (Q): HA 5.714 5.714 5.435 0.279 RESID 19 (Q): CA 54.693 54.693 54.819 -0.126 RESID 19 (Q): CB 60.945 60.945 32.648 28.297 RESID 19 (Q): H 8.571 8.571 8.522 0.049 RESID 20 (S): N 116.086 116.086 115.904 0.182 RESID 20 (S): HA 4.600 4.600 4.631 -0.031 RESID 20 (S): CA 57.217 57.217 57.426 -0.209 RESID 20 (S): CB 65.892 65.892 65.430 0.463 RESID 20 (S): H 9.086 9.086 9.341 -0.255 RESID 21 (M): N 122.645 122.645 120.011 2.634 RESID 21 (M): HA 5.366 5.366 5.412 -0.046 RESID 21 (M): CA 54.020 54.020 54.336 -0.316 RESID 21 (M): CB 61.689 61.689 35.491 26.198 RESID 21 (M): H 8.476 8.476 8.257 0.219 RESID 22 (V): N 121.894 121.894 109.888 12.006 RESID 22 (V): HA 4.452 4.452 4.600 -0.148 RESID 22 (V): CA 60.203 60.203 59.562 0.641 RESID 22 (V): CB 63.106 63.106 34.846 28.260 RESID 22 (V): H 8.910 8.910 8.586 0.324 RESID 23 (T): N 120.969 120.969 116.318 4.651 RESID 23 (T): HA 4.716 4.716 4.431 0.285 RESID 23 (T): CA 62.179 62.179 60.350 1.829 RESID 23 (T): CB 69.100 69.100 67.919 1.181 RESID 23 (T): H 8.595 8.595 8.448 0.147 RESID 24 (L): N 116.072 116.072 124.309 -8.237 RESID 24 (L): HA 4.657 4.657 3.917 0.740 RESID 24 (L): CA 52.819 52.819 56.611 -3.792 RESID 24 (L): CB 71.796 71.796 42.160 29.636 RESID 24 (L): H 9.293 9.293 7.891 1.402 RESID 25 (K): N 119.011 119.011 124.335 -5.324 RESID 25 (K): HA 4.684 4.684 4.270 0.414 RESID 25 (K): CA 55.578 55.578 57.148 -1.570 RESID 25 (K): CB 61.903 61.903 33.419 28.483 RESID 25 (K): H 8.465 8.465 7.714 0.751 RESID 26 (S): HA 3.938 3.938 4.432 -0.494 RESID 26 (S): CA 62.044 62.044 60.733 1.311 RESID 26 (S): CB 62.438 62.438 63.268 -0.830 RESID 27 (S): HA 4.361 4.361 4.568 -0.207 RESID 27 (S): CA 57.663 57.663 57.031 0.632 RESID 27 (S): CB 63.870 63.870 62.823 1.047 RESID 28 (T): N 119.981 119.981 121.305 -1.324 RESID 28 (T): HA 4.322 4.322 4.314 0.008 RESID 28 (T): CA 65.387 65.387 63.167 2.220 RESID 28 (T): CB 70.104 70.104 69.112 0.992 RESID 28 (T): H 7.452 7.452 7.575 -0.123 RESID 29 (T): N 120.236 120.236 122.107 -1.871 RESID 29 (T): HA 4.691 4.691 4.529 0.162 RESID 29 (T): CA 60.453 60.453 61.427 -0.974 RESID 29 (T): CB 72.361 72.361 70.433 1.928 RESID 29 (T): H 8.663 8.663 7.961 0.702 RESID 30 (F): N 122.822 122.822 124.866 -2.044 RESID 30 (F): HA 3.714 3.714 4.002 -0.288 RESID 30 (F): CA 63.065 63.065 61.756 1.309 RESID 30 (F): CB 67.562 67.562 38.783 28.779 RESID 30 (F): H 9.725 9.725 9.078 0.647 RESID 31 (F): N 117.555 117.555 115.626 1.929 RESID 31 (F): HA 4.360 4.360 4.064 0.296 RESID 31 (F): CA 60.479 60.479 60.900 -0.421 RESID 31 (F): CB 66.849 66.849 38.164 28.685 RESID 31 (F): H 8.315 8.315 7.206 1.109 RESID 32 (E): N 119.405 119.405 119.151 0.254 RESID 32 (E): HA 3.960 3.960 4.079 -0.119 RESID 32 (E): CA 58.855 58.855 58.986 -0.131 RESID 32 (E): CB 58.480 58.480 29.705 28.775 RESID 32 (E): H 7.649 7.649 8.096 -0.447 RESID 33 (L): N 123.618 123.618 121.343 2.275 RESID 33 (L): HA 3.896 3.896 4.067 -0.171 RESID 33 (L): CA 58.128 58.128 57.497 0.631 RESID 33 (L): CB 69.053 69.053 41.694 27.359 RESID 33 (L): H 8.554 8.554 8.301 0.253 RESID 34 (Q): N 116.546 116.546 116.716 -0.170 RESID 34 (Q): HA 4.260 4.260 3.814 0.446 RESID 34 (Q): CA 59.962 59.962 59.063 0.899 RESID 34 (Q): CB 57.616 57.616 28.098 29.518 RESID 34 (Q): H 8.039 8.039 7.913 0.126 RESID 35 (E): N 120.490 120.490 117.525 2.965 RESID 35 (E): HA 3.933 3.933 4.148 -0.215 RESID 35 (E): CA 59.440 59.440 58.126 1.314 RESID 35 (E): CB 57.435 57.435 29.435 28.000 RESID 35 (E): H 7.987 7.987 7.517 0.470 RESID 36 (S): N 117.702 117.702 114.785 2.917 RESID 36 (S): HA 4.143 4.143 4.265 -0.122 RESID 36 (S): CA 62.557 62.557 61.637 0.920 RESID 36 (S): CB 62.630 62.630 63.404 -0.774 RESID 36 (S): H 8.095 8.095 7.248 0.847 RESID 37 (I): N 122.697 122.697 121.226 1.471 RESID 37 (I): HA 3.432 3.432 3.854 -0.422 RESID 37 (I): CA 65.580 65.580 65.556 0.024 RESID 37 (I): CB 65.935 65.935 37.740 28.195 RESID 37 (I): H 8.164 8.164 7.724 0.440 RESID 38 (A): N 123.583 123.583 120.177 3.406 RESID 38 (A): HA 3.998 3.998 4.524 -0.526 RESID 38 (A): CA 55.877 55.877 54.310 1.567 RESID 38 (A): CB 74.478 74.478 18.539 55.939 RESID 38 (A): H 8.263 8.263 7.712 0.551 RESID 39 (R): N 118.128 118.128 116.147 1.981 RESID 39 (R): HA 3.993 3.993 4.255 -0.262 RESID 39 (R): CA 58.852 58.852 57.901 0.951 RESID 39 (R): CB 58.363 58.363 30.392 27.971 RESID 39 (R): H 8.006 8.006 7.735 0.271 RESID 40 (E): N 117.131 117.131 118.795 -1.664 RESID 40 (E): HA 3.883 3.883 4.128 -0.245 RESID 40 (E): CA 57.989 57.989 58.080 -0.091 RESID 40 (E): CB 57.917 57.917 30.300 27.617 RESID 40 (E): H 7.773 7.773 7.769 0.004 RESID 41 (F): N 122.915 122.915 116.868 6.047 RESID 41 (F): HA 4.847 4.847 4.682 0.165 RESID 41 (F): CA 56.120 56.120 56.875 -0.755 RESID 41 (F): CB 69.756 69.756 41.646 28.110 RESID 41 (F): H 8.086 8.086 8.231 -0.145 RESID 42 (N): N 118.354 118.354 118.608 -0.254 RESID 42 (N): HA 4.602 4.602 4.810 -0.208 RESID 42 (N): CA 54.314 54.314 52.879 1.435 RESID 42 (N): CB 64.807 64.807 38.608 26.199 RESID 42 (N): H 8.185 8.185 8.671 -0.486 RESID 43 (I): N 116.621 116.621 121.335 -4.714 RESID 43 (I): HA 4.547 4.547 4.536 0.011 RESID 43 (I): CA 57.400 57.400 57.646 -0.246 RESID 43 (I): CB 69.214 69.214 41.026 28.188 RESID 43 (I): H 6.172 6.172 7.712 -1.540 RESID 44 (P): HA 4.562 4.562 4.758 -0.196 RESID 44 (P): CA 61.300 61.300 61.683 -0.383 RESID 44 (P): CB 59.576 59.576 31.279 28.297 RESID 45 (P): HA 3.881 3.881 4.307 -0.426 RESID 45 (P): CA 66.607 66.607 65.119 1.488 RESID 45 (P): CB 60.209 60.209 31.841 28.368 RESID 46 (Y): N 121.669 121.669 113.141 8.528 RESID 46 (Y): HA 4.518 4.518 4.789 -0.271 RESID 46 (Y): CA 58.329 58.329 56.951 1.378 RESID 46 (Y): CB 64.336 64.336 37.269 27.067 RESID 46 (Y): H 7.150 7.150 7.734 -0.584 RESID 47 (L): N 119.536 119.536 117.830 1.706 RESID 47 (L): HA 4.477 4.477 4.441 0.036 RESID 47 (L): CA 53.606 53.606 54.011 -0.406 RESID 47 (L): CB 69.736 69.736 43.315 26.421 RESID 47 (L): H 7.476 7.476 7.075 0.401 RESID 48 (Q): N 116.917 116.917 119.382 -2.465 RESID 48 (Q): HA 3.927 3.927 4.460 -0.533 RESID 48 (Q): CA 56.199 56.199 54.636 1.563 RESID 48 (Q): CB 57.871 57.871 29.777 28.094 RESID 48 (Q): H 7.189 7.189 7.853 -0.664 RESID 49 (C): N 124.585 124.585 125.532 -0.947 RESID 49 (C): HA 4.655 4.655 4.707 -0.052 RESID 49 (C): CA 58.688 58.688 57.139 1.548 RESID 49 (C): CB 54.747 54.747 27.988 26.759 RESID 49 (C): H 8.148 8.148 8.321 -0.173 RESID 50 (I): N 119.534 119.534 129.467 -9.933 RESID 50 (I): HA 4.552 4.552 4.553 -0.001 RESID 50 (I): CA 61.500 61.500 61.883 -0.383 RESID 50 (I): CB 67.671 67.671 39.270 28.401 RESID 50 (I): H 9.335 9.335 8.507 0.828 RESID 51 (R): N 125.219 125.219 120.837 4.382 RESID 51 (R): HA 5.577 5.577 5.071 0.506 RESID 51 (R): CA 54.366 54.366 54.471 -0.105 RESID 51 (R): CB 61.991 61.991 34.300 27.691 RESID 51 (R): H 9.063 9.063 8.380 0.683 RESID 52 (Y): N 118.759 118.759 118.603 0.156 RESID 52 (Y): HA 5.254 5.254 4.768 0.486 RESID 52 (Y): CA 55.643 55.643 56.262 -0.619 RESID 52 (Y): CB 70.577 70.577 40.808 29.769 RESID 52 (Y): H 9.272 9.272 7.805 1.467 RESID 53 (G): N 119.226 119.226 107.445 11.781 RESID 53 (G): CA 72.154 72.154 44.857 27.297 RESID 53 (G): H 8.597 8.597 8.603 -0.006 RESID 54 (F): N 116.392 116.392 119.386 -2.994 RESID 54 (F): HA 4.270 4.270 4.954 -0.684 RESID 54 (F): CA 56.337 56.337 54.689 1.648 RESID 54 (F): CB 70.011 70.011 39.726 30.285 RESID 54 (F): H 7.940 7.940 8.128 -0.188 RESID 55 (P): HA 3.885 3.885 5.014 -1.129 RESID 55 (P): CA 61.713 61.713 61.813 -0.100 RESID 55 (P): CB 60.375 60.375 31.505 28.870 RESID 56 (P): HA 4.021 4.021 4.596 -0.575 RESID 56 (P): CA 63.430 63.430 62.520 0.910 RESID 56 (P): CB 60.184 60.184 32.274 27.910 RESID 57 (K): N 123.833 123.833 125.714 -1.881 RESID 57 (K): HA 4.475 4.475 4.390 0.085 RESID 57 (K): CA 54.175 54.175 54.901 -0.726 RESID 57 (K): CB 63.499 63.499 33.316 30.183 RESID 57 (K): H 8.704 8.704 7.947 0.757 RESID 58 (E): N 121.370 121.370 119.214 2.156 RESID 58 (E): HA 4.705 4.705 4.393 0.312 RESID 58 (E): CA 56.777 56.777 56.015 0.762 RESID 58 (E): CB 58.628 58.628 30.235 28.393 RESID 58 (E): H 8.518 8.518 8.551 -0.033 RESID 59 (L): N 117.064 117.064 119.592 -2.528 RESID 59 (L): HA 4.542 4.542 4.118 0.424 RESID 59 (L): CA 54.187 54.187 55.649 -1.462 RESID 59 (L): CB 69.879 69.879 41.140 28.739 RESID 59 (L): H 9.009 9.009 8.111 0.898 RESID 60 (M): N 126.192 126.192 123.622 2.570 RESID 60 (M): HA 4.710 4.710 4.403 0.307 RESID 60 (M): CA 52.662 52.662 53.041 -0.379 RESID 60 (M): CB 59.471 59.471 32.625 26.846 RESID 60 (M): H 8.198 8.198 7.933 0.266 RESID 61 (P): HA 2.698 2.698 3.922 -1.224 RESID 61 (P): CA 60.248 60.248 61.439 -1.191 RESID 61 (P): CB 58.362 58.362 30.783 27.579 RESID 62 (P): HA 4.212 4.212 4.396 -0.184 RESID 62 (P): CA 61.914 61.914 62.689 -0.775 RESID 62 (P): CB 60.190 60.190 32.636 27.554 RESID 63 (Q): N 120.199 120.199 116.640 3.559 RESID 63 (Q): HA 4.097 4.097 4.524 -0.427 RESID 63 (Q): CA 55.051 55.051 54.652 0.399 RESID 63 (Q): CB 57.870 57.870 31.663 26.207 RESID 63 (Q): H 8.311 8.311 8.237 0.074 RESID 64 (A): N 123.595 123.595 122.762 0.833 RESID 64 (A): HA 4.207 4.207 4.484 -0.277 RESID 64 (A): CA 53.853 53.853 53.418 0.435 RESID 64 (A): CB 73.963 73.963 16.964 56.999 RESID 64 (A): H 8.334 8.334 8.518 -0.184 RESID 65 (G): N 125.164 125.164 111.509 13.655 RESID 65 (G): CA 73.464 73.464 45.213 28.251 RESID 65 (G): H 9.200 9.200 8.256 0.944 RESID 66 (M): N 119.677 119.677 120.698 -1.021 RESID 66 (M): HA 4.886 4.886 4.667 0.219 RESID 66 (M): CA 54.500 54.500 55.318 -0.818 RESID 66 (M): CB 59.677 59.677 33.459 26.218 RESID 66 (M): H 8.309 8.309 8.117 0.192 RESID 67 (E): N 119.772 119.772 120.985 -1.213 RESID 67 (E): HA 3.866 3.866 4.181 -0.315 RESID 67 (E): CA 60.893 60.893 59.381 1.512 RESID 67 (E): CB 56.684 56.684 29.343 27.341 RESID 67 (E): H 9.510 9.510 8.000 1.510 RESID 68 (K): N 116.591 116.591 116.506 0.085 RESID 68 (K): HA 4.499 4.499 4.410 0.089 RESID 68 (K): CA 55.650 55.650 57.088 -1.438 RESID 68 (K): CB 59.515 59.515 32.575 26.940 RESID 68 (K): H 8.573 8.573 8.396 0.177 RESID 69 (E): N 122.472 122.472 119.304 3.168 RESID 69 (E): HA 4.373 4.373 4.482 -0.109 RESID 69 (E): CA 54.660 54.660 54.538 0.122 RESID 69 (E): CB 57.464 57.464 30.051 27.413 RESID 69 (E): H 7.549 7.549 7.669 -0.120 RESID 70 (P): HA 4.380 4.380 4.522 -0.142 RESID 70 (P): CA 62.147 62.147 62.453 -0.306 RESID 70 (P): CB 60.027 60.027 32.677 27.350 RESID 71 (V): N 118.625 118.625 114.925 3.700 RESID 71 (V): HA 4.493 4.493 4.140 0.353 RESID 71 (V): CA 59.000 59.000 60.652 -1.652 RESID 71 (V): CB 59.909 59.909 30.513 29.396 RESID 71 (V): H 8.673 8.673 8.524 0.149 RESID 72 (P): HA 4.634 4.634 4.412 0.222 RESID 72 (P): CA 63.337 63.337 63.707 -0.370 RESID 72 (P): CB 56.945 56.945 31.317 25.628 RESID 73 (L): N 119.683 119.683 118.448 1.235 RESID 73 (L): HA 4.481 4.481 4.833 -0.352 RESID 73 (L): CA 53.367 53.367 53.536 -0.169 RESID 73 (L): CB 72.501 72.501 43.837 28.664 RESID 73 (L): H 7.165 7.165 7.226 -0.061 RESID 74 (Q): N 121.748 121.748 116.595 5.153 RESID 74 (Q): HA 4.525 4.525 4.656 -0.131 RESID 74 (Q): CA 53.399 53.399 53.748 -0.349 RESID 74 (Q): CB 59.539 59.539 33.304 26.235 RESID 74 (Q): H 9.337 9.337 9.398 -0.061 RESID 75 (H): N 119.038 119.038 119.861 -0.823 RESID 75 (H): HA 4.157 4.157 4.321 -0.164 RESID 75 (H): CA 59.038 59.038 58.293 0.745 RESID 75 (H): CB 59.557 59.557 28.957 30.600 RESID 75 (H): H 8.830 8.830 8.522 0.308 RESID 76 (G): N 116.469 116.469 115.023 1.446 RESID 76 (G): CA 72.789 72.789 44.874 27.915 RESID 76 (G): H 8.767 8.767 9.156 -0.389 RESID 77 (D): N 121.741 121.741 121.794 -0.053 RESID 77 (D): HA 4.647 4.647 4.964 -0.317 RESID 77 (D): CA 55.530 55.530 53.570 1.960 RESID 77 (D): CB 69.992 69.992 42.267 27.724 RESID 77 (D): H 8.130 8.130 8.363 -0.233 RESID 78 (R): N 117.852 117.852 116.684 1.168 RESID 78 (R): HA 5.336 5.336 4.884 0.452 RESID 78 (R): CA 54.360 54.360 54.776 -0.416 RESID 78 (R): CB 60.210 60.210 32.872 27.338 RESID 78 (R): H 8.349 8.349 8.411 -0.062 RESID 79 (I): N 119.389 119.389 114.839 4.550 RESID 79 (I): HA 5.252 5.252 5.289 -0.037 RESID 79 (I): CA 59.321 59.321 59.322 -0.000 RESID 79 (I): CB 68.710 68.710 41.756 26.954 RESID 79 (I): H 9.002 9.002 8.435 0.567 RESID 80 (T): N 116.678 116.678 117.857 -1.179 RESID 80 (T): HA 5.363 5.363 4.974 0.389 RESID 80 (T): CA 59.609 59.609 61.050 -1.441 RESID 80 (T): CB 71.177 71.177 70.758 0.419 RESID 80 (T): H 9.009 9.009 8.596 0.413 RESID 81 (I): N 122.867 122.867 125.378 -2.511 RESID 81 (I): HA 4.789 4.789 4.616 0.173 RESID 81 (I): CA 58.354 58.354 57.786 0.568 RESID 81 (I): CB 66.894 66.894 40.068 26.826 RESID 81 (I): H 8.828 8.828 9.070 -0.242 RESID 82 (E): N 117.213 117.213 123.762 -6.549 RESID 82 (E): HA 4.294 4.294 4.549 -0.255 RESID 82 (E): CA 54.121 54.121 54.342 -0.221 RESID 82 (E): CB 59.198 59.198 32.704 26.494 RESID 82 (E): H 9.050 9.050 7.934 1.116 RESID 83 (I): N 125.378 125.378 127.418 -2.040 RESID 83 (I): HA 4.178 4.178 4.292 -0.114 RESID 83 (I): CA 61.483 61.483 62.267 -0.784 RESID 83 (I): CB 65.926 65.926 37.418 28.508 RESID 83 (I): H 7.896 7.896 8.596 -0.700 RESID 84 (L): N 119.825 119.825 128.910 -9.085 RESID 84 (L): HA 4.234 4.234 4.412 -0.178 RESID 84 (L): CA 54.850 54.850 53.924 0.926 RESID 84 (L): CB 70.354 70.354 42.678 27.676 RESID 84 (L): H 9.019 9.019 8.319 0.700 RESID 85 (K): N 119.072 119.072 121.733 -2.661 RESID 85 (K): HA 4.230 4.230 4.393 -0.163 RESID 85 (K): CA 56.306 56.306 55.693 0.613 RESID 85 (K): CB 61.105 61.105 31.799 29.306 RESID 85 (K): H 8.176 8.176 8.373 -0.197 N HA C CA CB H RESID 8 (K): 2.812 0.653 ----- 0.120 28.678 0.344 RESID 9 (K): 4.115 0.276 ----- 0.859 27.196 3.854 RESID 10 (I): -0.315 0.089 ----- -0.217 26.618 0.498 RESID 11 (R): 4.638 0.168 ----- 0.798 27.510 0.361 RESID 12 (I): 1.867 -0.002 ----- -0.149 25.234 0.039 RESID 13 (T): -1.045 0.179 ----- -0.882 0.106 -0.119 RESID 14 (T): 6.756 0.559 ----- 0.172 0.325 -0.325 RESID 15 (N): -6.998 0.364 ----- -1.523 27.143 -0.611 RESID 16 (D): -3.058 0.220 ----- -2.615 27.285 0.129 RESID 17 (G): 11.648 ----- ----- 29.164 ----- -0.784 RESID 18 (R): 1.018 -0.194 ----- 1.175 28.199 -0.500 RESID 19 (Q): -2.248 0.279 ----- -0.126 28.297 0.049 RESID 20 (S): 0.182 -0.031 ----- -0.209 0.463 -0.255 RESID 21 (M): 2.634 -0.046 ----- -0.316 26.198 0.219 RESID 22 (V): 12.006 -0.148 ----- 0.641 28.260 0.324 RESID 23 (T): 4.651 0.285 ----- 1.829 1.181 0.147 RESID 24 (L): -8.237 0.740 ----- -3.792 29.636 1.402 RESID 25 (K): -5.324 0.414 ----- -1.570 28.483 0.751 RESID 26 (S): ----- -0.494 ----- 1.311 -0.830 ----- RESID 27 (S): ----- -0.207 ----- 0.632 1.047 ----- RESID 28 (T): -1.324 0.008 ----- 2.220 0.992 -0.123 RESID 29 (T): -1.871 0.162 ----- -0.974 1.928 0.702 RESID 30 (F): -2.044 -0.288 ----- 1.309 28.779 0.647 RESID 31 (F): 1.929 0.296 ----- -0.421 28.685 1.109 RESID 32 (E): 0.254 -0.119 ----- -0.131 28.775 -0.447 RESID 33 (L): 2.275 -0.171 ----- 0.631 27.359 0.253 RESID 34 (Q): -0.170 0.446 ----- 0.899 29.518 0.126 RESID 35 (E): 2.965 -0.215 ----- 1.314 28.000 0.470 RESID 36 (S): 2.917 -0.122 ----- 0.920 -0.774 0.847 RESID 37 (I): 1.471 -0.422 ----- 0.024 28.195 0.440 RESID 38 (A): 3.406 -0.526 ----- 1.567 55.939 0.551 RESID 39 (R): 1.981 -0.262 ----- 0.951 27.971 0.271 RESID 40 (E): -1.664 -0.245 ----- -0.091 27.617 0.004 RESID 41 (F): 6.047 0.165 ----- -0.755 28.110 -0.145 RESID 42 (N): -0.254 -0.208 ----- 1.435 26.199 -0.486 RESID 43 (I): -4.714 0.011 ----- -0.246 28.188 -1.540 RESID 44 (P): ----- -0.196 ----- -0.383 28.297 ----- RESID 45 (P): ----- -0.426 ----- 1.488 28.368 ----- RESID 46 (Y): 8.528 -0.271 ----- 1.378 27.067 -0.584 RESID 47 (L): 1.706 0.036 ----- -0.406 26.421 0.401 RESID 48 (Q): -2.465 -0.533 ----- 1.563 28.094 -0.664 RESID 49 (C): -0.947 -0.052 ----- 1.548 26.759 -0.173 RESID 50 (I): -9.933 -0.001 ----- -0.383 28.401 0.828 RESID 51 (R): 4.382 0.506 ----- -0.105 27.691 0.683 RESID 52 (Y): 0.156 0.486 ----- -0.619 29.769 1.467 RESID 53 (G): 11.781 ----- ----- 27.297 ----- -0.006 RESID 54 (F): -2.994 -0.684 ----- 1.648 30.285 -0.188 RESID 55 (P): ----- -1.129 ----- -0.100 28.870 ----- RESID 56 (P): ----- -0.575 ----- 0.910 27.910 ----- RESID 57 (K): -1.881 0.085 ----- -0.726 30.183 0.757 RESID 58 (E): 2.156 0.312 ----- 0.762 28.393 -0.033 RESID 59 (L): -2.528 0.424 ----- -1.462 28.739 0.898 RESID 60 (M): 2.570 0.307 ----- -0.379 26.846 0.266 RESID 61 (P): ----- -1.224 ----- -1.191 27.579 ----- RESID 62 (P): ----- -0.184 ----- -0.775 27.554 ----- RESID 63 (Q): 3.559 -0.427 ----- 0.399 26.207 0.074 RESID 64 (A): 0.833 -0.277 ----- 0.435 56.999 -0.184 RESID 65 (G): 13.655 ----- ----- 28.251 ----- 0.944 RESID 66 (M): -1.021 0.219 ----- -0.818 26.218 0.192 RESID 67 (E): -1.213 -0.315 ----- 1.512 27.341 1.510 RESID 68 (K): 0.085 0.089 ----- -1.438 26.940 0.177 RESID 69 (E): 3.168 -0.109 ----- 0.122 27.413 -0.120 RESID 70 (P): ----- -0.142 ----- -0.306 27.350 ----- RESID 71 (V): 3.700 0.353 ----- -1.652 29.396 0.149 RESID 72 (P): ----- 0.222 ----- -0.370 25.628 ----- RESID 73 (L): 1.235 -0.352 ----- -0.169 28.664 -0.061 RESID 74 (Q): 5.153 -0.131 ----- -0.349 26.235 -0.061 RESID 75 (H): -0.823 -0.164 ----- 0.745 30.600 0.308 RESID 76 (G): 1.446 ----- ----- 27.915 ----- -0.389 RESID 77 (D): -0.053 -0.317 ----- 1.960 27.724 -0.233 RESID 78 (R): 1.168 0.452 ----- -0.416 27.338 -0.062 RESID 79 (I): 4.550 -0.037 ----- -0.000 26.954 0.567 RESID 80 (T): -1.179 0.389 ----- -1.441 0.419 0.413 RESID 81 (I): -2.511 0.173 ----- 0.568 26.826 -0.242 RESID 82 (E): -6.549 -0.255 ----- -0.221 26.494 1.116 RESID 83 (I): -2.040 -0.114 ----- -0.784 28.508 -0.700 RESID 84 (L): -9.085 -0.178 ----- 0.926 27.676 0.700 RESID 85 (K): -2.661 -0.163 ----- 0.613 29.306 -0.197 DATA CS_STAT_INFO N RMS: 4.631 ppm Count: 69 Average Difference: -0.808 +/- 4.594 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 83 Average Difference: 0.010 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.426 ppm Count: 79 Average Difference: -1.518 +/- 6.285 ppm DATA CS_STAT_INFO CB RMS: 27.157 ppm Count: 75 Average Difference: -24.960 +/- 10.772 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 69 Average Difference: -0.224 +/- 0.717 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 118.050 2.188 RESID 7 (E): HA 4.578 4.578 3.941 0.637 RESID 7 (E): CA 55.704 55.704 57.047 -1.343 RESID 7 (E): CB 59.736 59.736 29.050 30.686 RESID 7 (E): H 7.976 7.976 8.408 -0.432 RESID 8 (K): N 120.431 120.431 118.605 1.826 RESID 8 (K): HA 4.830 4.830 4.067 0.763 RESID 8 (K): CA 54.660 54.660 54.727 -0.067 RESID 8 (K): CB 63.562 63.562 34.896 28.666 RESID 8 (K): H 8.707 8.707 8.358 0.349 RESID 9 (K): N 126.665 126.665 123.851 2.814 RESID 9 (K): HA 5.170 5.170 5.126 0.044 RESID 9 (K): CA 55.514 55.514 54.681 0.834 RESID 9 (K): CB 61.898 61.898 34.689 27.209 RESID 9 (K): H 10.629 10.629 6.881 3.748 RESID 10 (I): N 123.016 123.016 123.703 -0.687 RESID 10 (I): HA 4.723 4.723 4.871 -0.148 RESID 10 (I): CA 58.140 58.140 58.366 -0.226 RESID 10 (I): CB 68.558 68.558 42.010 26.548 RESID 10 (I): H 8.828 8.828 8.522 0.306 RESID 11 (R): N 125.651 125.651 121.446 4.205 RESID 11 (R): HA 4.861 4.861 5.057 -0.196 RESID 11 (R): CA 55.788 55.788 55.005 0.783 RESID 11 (R): CB 60.330 60.330 33.010 27.320 RESID 11 (R): H 8.446 8.446 8.371 0.075 RESID 12 (I): N 123.974 123.974 122.402 1.572 RESID 12 (I): HA 4.866 4.866 4.769 0.097 RESID 12 (I): CA 60.430 60.430 60.698 -0.268 RESID 12 (I): CB 68.105 68.105 42.917 25.188 RESID 12 (I): H 8.890 8.890 9.147 -0.257 RESID 13 (T): N 119.889 119.889 120.219 -0.330 RESID 13 (T): HA 5.386 5.386 5.156 0.230 RESID 13 (T): CA 60.384 60.384 61.383 -0.999 RESID 13 (T): CB 71.410 71.410 70.913 0.497 RESID 13 (T): H 8.214 8.214 8.078 0.136 RESID 14 (T): N 125.798 125.798 118.856 6.942 RESID 14 (T): HA 5.287 5.287 4.734 0.553 RESID 14 (T): CA 59.790 59.790 59.554 0.236 RESID 14 (T): CB 70.925 70.925 70.449 0.476 RESID 14 (T): H 8.734 8.734 8.927 -0.193 RESID 15 (N): N 117.883 117.883 124.316 -6.433 RESID 15 (N): HA 4.708 4.708 4.304 0.404 RESID 15 (N): CA 54.199 54.199 55.723 -1.524 RESID 15 (N): CB 65.393 65.393 38.352 27.041 RESID 15 (N): H 8.566 8.566 9.063 -0.497 RESID 16 (D): N 116.156 116.156 119.316 -3.160 RESID 16 (D): HA 4.724 4.724 4.491 0.233 RESID 16 (D): CA 52.653 52.653 54.791 -2.138 RESID 16 (D): CB 68.439 68.439 41.230 27.209 RESID 16 (D): H 7.857 7.857 7.738 0.119 RESID 17 (G): N 118.313 118.313 106.846 11.467 RESID 17 (G): CA 73.920 73.920 44.856 29.064 RESID 17 (G): H 7.651 7.651 8.175 -0.524 RESID 18 (R): N 119.707 119.707 117.800 1.907 RESID 18 (R): HA 4.627 4.627 4.858 -0.231 RESID 18 (R): CA 55.843 55.843 54.183 1.660 RESID 18 (R): CB 61.281 61.281 32.925 28.356 RESID 18 (R): H 7.383 7.383 8.049 -0.666 RESID 19 (Q): N 117.857 117.857 119.502 -1.645 RESID 19 (Q): HA 5.714 5.714 5.455 0.259 RESID 19 (Q): CA 54.693 54.693 54.799 -0.106 RESID 19 (Q): CB 60.945 60.945 32.151 28.794 RESID 19 (Q): H 8.571 8.571 8.634 -0.063 RESID 20 (S): N 116.086 116.086 114.698 1.388 RESID 20 (S): HA 4.600 4.600 4.733 -0.133 RESID 20 (S): CA 57.217 57.217 57.070 0.147 RESID 20 (S): CB 65.892 65.892 65.234 0.658 RESID 20 (S): H 9.086 9.086 9.386 -0.300 RESID 21 (M): N 122.645 122.645 119.109 3.536 RESID 21 (M): HA 5.366 5.366 5.553 -0.187 RESID 21 (M): CA 54.020 54.020 53.828 0.192 RESID 21 (M): CB 61.689 61.689 36.736 24.953 RESID 21 (M): H 8.476 8.476 8.168 0.308 RESID 22 (V): N 121.894 121.894 110.571 11.323 RESID 22 (V): HA 4.452 4.452 4.663 -0.211 RESID 22 (V): CA 60.203 60.203 59.498 0.705 RESID 22 (V): CB 63.106 63.106 35.472 27.634 RESID 22 (V): H 8.910 8.910 8.471 0.439 RESID 23 (T): N 120.969 120.969 116.555 4.414 RESID 23 (T): HA 4.716 4.716 4.396 0.320 RESID 23 (T): CA 62.179 62.179 60.383 1.796 RESID 23 (T): CB 69.100 69.100 68.221 0.879 RESID 23 (T): H 8.595 8.595 8.337 0.258 RESID 24 (L): N 116.072 116.072 124.400 -8.328 RESID 24 (L): HA 4.657 4.657 3.901 0.756 RESID 24 (L): CA 52.819 52.819 56.675 -3.856 RESID 24 (L): CB 71.796 71.796 42.170 29.626 RESID 24 (L): H 9.293 9.293 7.817 1.476 RESID 25 (K): N 119.011 119.011 124.830 -5.819 RESID 25 (K): HA 4.684 4.684 4.232 0.452 RESID 25 (K): CA 55.578 55.578 57.347 -1.769 RESID 25 (K): CB 61.903 61.903 33.010 28.893 RESID 25 (K): H 8.465 8.465 7.950 0.515 RESID 26 (S): HA 3.938 3.938 4.271 -0.333 RESID 26 (S): CA 62.044 62.044 60.736 1.308 RESID 26 (S): CB 62.438 62.438 63.503 -1.065 RESID 27 (S): HA 4.361 4.361 4.674 -0.313 RESID 27 (S): CA 57.663 57.663 57.628 0.035 RESID 27 (S): CB 63.870 63.870 63.495 0.375 RESID 28 (T): N 119.981 119.981 120.635 -0.654 RESID 28 (T): HA 4.322 4.322 4.428 -0.106 RESID 28 (T): CA 65.387 65.387 63.113 2.274 RESID 28 (T): CB 70.104 70.104 69.413 0.691 RESID 28 (T): H 7.452 7.452 7.635 -0.183 RESID 29 (T): N 120.236 120.236 121.937 -1.701 RESID 29 (T): HA 4.691 4.691 4.532 0.159 RESID 29 (T): CA 60.453 60.453 60.590 -0.137 RESID 29 (T): CB 72.361 72.361 70.586 1.775 RESID 29 (T): H 8.663 8.663 8.113 0.550 RESID 30 (F): N 122.822 122.822 124.080 -1.258 RESID 30 (F): HA 3.714 3.714 4.069 -0.355 RESID 30 (F): CA 63.065 63.065 61.667 1.398 RESID 30 (F): CB 67.562 67.562 38.888 28.674 RESID 30 (F): H 9.725 9.725 9.153 0.572 RESID 31 (F): N 117.555 117.555 116.732 0.823 RESID 31 (F): HA 4.360 4.360 4.123 0.237 RESID 31 (F): CA 60.479 60.479 61.711 -1.232 RESID 31 (F): CB 66.849 66.849 38.402 28.447 RESID 31 (F): H 8.315 8.315 7.296 1.019 RESID 32 (E): N 119.405 119.405 119.577 -0.172 RESID 32 (E): HA 3.960 3.960 3.999 -0.039 RESID 32 (E): CA 58.855 58.855 59.713 -0.858 RESID 32 (E): CB 58.480 58.480 29.528 28.952 RESID 32 (E): H 7.649 7.649 8.227 -0.578 RESID 33 (L): N 123.618 123.618 120.809 2.809 RESID 33 (L): HA 3.896 3.896 4.056 -0.160 RESID 33 (L): CA 58.128 58.128 57.757 0.371 RESID 33 (L): CB 69.053 69.053 41.694 27.359 RESID 33 (L): H 8.554 8.554 8.435 0.119 RESID 34 (Q): N 116.546 116.546 116.614 -0.068 RESID 34 (Q): HA 4.260 4.260 3.786 0.474 RESID 34 (Q): CA 59.962 59.962 59.010 0.952 RESID 34 (Q): CB 57.616 57.616 28.030 29.586 RESID 34 (Q): H 8.039 8.039 7.662 0.377 RESID 35 (E): N 120.490 120.490 118.223 2.267 RESID 35 (E): HA 3.933 3.933 4.095 -0.162 RESID 35 (E): CA 59.440 59.440 58.277 1.163 RESID 35 (E): CB 57.435 57.435 29.406 28.029 RESID 35 (E): H 7.987 7.987 7.736 0.251 RESID 36 (S): N 117.702 117.702 116.287 1.415 RESID 36 (S): HA 4.143 4.143 4.213 -0.070 RESID 36 (S): CA 62.557 62.557 62.487 0.070 RESID 36 (S): CB 62.630 62.630 63.313 -0.683 RESID 36 (S): H 8.095 8.095 7.647 0.448 RESID 37 (I): N 122.697 122.697 121.286 1.411 RESID 37 (I): HA 3.432 3.432 3.884 -0.452 RESID 37 (I): CA 65.580 65.580 65.579 0.001 RESID 37 (I): CB 65.935 65.935 37.754 28.181 RESID 37 (I): H 8.164 8.164 7.883 0.281 RESID 38 (A): N 123.583 123.583 120.405 3.178 RESID 38 (A): HA 3.998 3.998 4.506 -0.508 RESID 38 (A): CA 55.877 55.877 54.423 1.454 RESID 38 (A): CB 74.478 74.478 18.467 56.011 RESID 38 (A): H 8.263 8.263 7.685 0.578 RESID 39 (R): N 118.128 118.128 116.685 1.443 RESID 39 (R): HA 3.993 3.993 4.238 -0.245 RESID 39 (R): CA 58.852 58.852 57.788 1.064 RESID 39 (R): CB 58.363 58.363 30.273 28.090 RESID 39 (R): H 8.006 8.006 7.856 0.150 RESID 40 (E): N 117.131 117.131 118.069 -0.938 RESID 40 (E): HA 3.883 3.883 3.991 -0.108 RESID 40 (E): CA 57.989 57.989 58.494 -0.505 RESID 40 (E): CB 57.917 57.917 29.779 28.138 RESID 40 (E): H 7.773 7.773 7.732 0.041 RESID 41 (F): N 122.915 122.915 116.281 6.634 RESID 41 (F): HA 4.847 4.847 4.699 0.148 RESID 41 (F): CA 56.120 56.120 56.549 -0.429 RESID 41 (F): CB 69.756 69.756 41.755 28.001 RESID 41 (F): H 8.086 8.086 7.977 0.109 RESID 42 (N): N 118.354 118.354 118.776 -0.422 RESID 42 (N): HA 4.602 4.602 4.894 -0.292 RESID 42 (N): CA 54.314 54.314 52.704 1.610 RESID 42 (N): CB 64.807 64.807 38.891 25.916 RESID 42 (N): H 8.185 8.185 8.604 -0.419 RESID 43 (I): N 116.621 116.621 121.474 -4.853 RESID 43 (I): HA 4.547 4.547 4.470 0.077 RESID 43 (I): CA 57.400 57.400 57.658 -0.258 RESID 43 (I): CB 69.214 69.214 41.306 27.908 RESID 43 (I): H 6.172 6.172 7.864 -1.692 RESID 44 (P): HA 4.562 4.562 4.772 -0.210 RESID 44 (P): CA 61.300 61.300 61.528 -0.228 RESID 44 (P): CB 59.576 59.576 31.178 28.398 RESID 45 (P): HA 3.881 3.881 4.269 -0.388 RESID 45 (P): CA 66.607 66.607 65.157 1.450 RESID 45 (P): CB 60.209 60.209 31.785 28.424 RESID 46 (Y): N 121.669 121.669 112.883 8.786 RESID 46 (Y): HA 4.518 4.518 4.761 -0.243 RESID 46 (Y): CA 58.329 58.329 57.206 1.123 RESID 46 (Y): CB 64.336 64.336 37.181 27.155 RESID 46 (Y): H 7.150 7.150 7.696 -0.546 RESID 47 (L): N 119.536 119.536 117.779 1.757 RESID 47 (L): HA 4.477 4.477 4.464 0.013 RESID 47 (L): CA 53.606 53.606 53.986 -0.380 RESID 47 (L): CB 69.736 69.736 43.545 26.191 RESID 47 (L): H 7.476 7.476 7.182 0.294 RESID 48 (Q): N 116.917 116.917 119.029 -2.112 RESID 48 (Q): HA 3.927 3.927 4.614 -0.687 RESID 48 (Q): CA 56.199 56.199 54.714 1.485 RESID 48 (Q): CB 57.871 57.871 29.770 28.101 RESID 48 (Q): H 7.189 7.189 7.799 -0.610 RESID 49 (C): N 124.585 124.585 124.972 -0.387 RESID 49 (C): HA 4.655 4.655 4.680 -0.025 RESID 49 (C): CA 58.688 58.688 57.751 0.937 RESID 49 (C): CB 54.747 54.747 28.328 26.419 RESID 49 (C): H 8.148 8.148 8.505 -0.357 RESID 50 (I): N 119.534 119.534 129.530 -9.996 RESID 50 (I): HA 4.552 4.552 4.554 -0.002 RESID 50 (I): CA 61.500 61.500 61.898 -0.398 RESID 50 (I): CB 67.671 67.671 39.163 28.508 RESID 50 (I): H 9.335 9.335 8.581 0.754 RESID 51 (R): N 125.219 125.219 121.737 3.482 RESID 51 (R): HA 5.577 5.577 4.851 0.726 RESID 51 (R): CA 54.366 54.366 54.404 -0.038 RESID 51 (R): CB 61.991 61.991 34.429 27.562 RESID 51 (R): H 9.063 9.063 8.394 0.669 RESID 52 (Y): N 118.759 118.759 118.333 0.426 RESID 52 (Y): HA 5.254 5.254 5.074 0.180 RESID 52 (Y): CA 55.643 55.643 56.389 -0.746 RESID 52 (Y): CB 70.577 70.577 41.419 29.158 RESID 52 (Y): H 9.272 9.272 8.319 0.953 RESID 53 (G): N 119.226 119.226 110.109 9.117 RESID 53 (G): CA 72.154 72.154 44.761 27.393 RESID 53 (G): H 8.597 8.597 8.644 -0.047 RESID 54 (F): N 116.392 116.392 119.910 -3.518 RESID 54 (F): HA 4.270 4.270 4.984 -0.714 RESID 54 (F): CA 56.337 56.337 54.612 1.724 RESID 54 (F): CB 70.011 70.011 39.786 30.225 RESID 54 (F): H 7.940 7.940 8.248 -0.308 RESID 55 (P): HA 3.885 3.885 4.418 -0.533 RESID 55 (P): CA 61.713 61.713 61.722 -0.009 RESID 55 (P): CB 60.375 60.375 31.423 28.952 RESID 56 (P): HA 4.021 4.021 4.513 -0.492 RESID 56 (P): CA 63.430 63.430 62.351 1.079 RESID 56 (P): CB 60.184 60.184 32.418 27.766 RESID 57 (K): N 123.833 123.833 122.054 1.779 RESID 57 (K): HA 4.475 4.475 4.353 0.122 RESID 57 (K): CA 54.175 54.175 53.883 0.292 RESID 57 (K): CB 63.499 63.499 33.966 29.533 RESID 57 (K): H 8.704 8.704 7.741 0.963 RESID 58 (E): N 121.370 121.370 121.621 -0.251 RESID 58 (E): HA 4.705 4.705 4.571 0.134 RESID 58 (E): CA 56.777 56.777 54.813 1.964 RESID 58 (E): CB 58.628 58.628 29.683 28.945 RESID 58 (E): H 8.518 8.518 8.431 0.087 RESID 59 (L): N 117.064 117.064 126.001 -8.937 RESID 59 (L): HA 4.542 4.542 4.278 0.264 RESID 59 (L): CA 54.187 54.187 55.409 -1.222 RESID 59 (L): CB 69.879 69.879 41.534 28.345 RESID 59 (L): H 9.009 9.009 7.977 1.032 RESID 60 (M): N 126.192 126.192 124.194 1.998 RESID 60 (M): HA 4.710 4.710 4.379 0.331 RESID 60 (M): CA 52.662 52.662 53.702 -1.040 RESID 60 (M): CB 59.471 59.471 31.629 27.842 RESID 60 (M): H 8.198 8.198 7.863 0.335 RESID 61 (P): HA 2.698 2.698 3.653 -0.955 RESID 61 (P): CA 60.248 60.248 60.860 -0.612 RESID 61 (P): CB 58.362 58.362 30.839 27.523 RESID 62 (P): HA 4.212 4.212 4.451 -0.239 RESID 62 (P): CA 61.914 61.914 62.421 -0.507 RESID 62 (P): CB 60.190 60.190 32.838 27.352 RESID 63 (Q): N 120.199 120.199 117.519 2.680 RESID 63 (Q): HA 4.097 4.097 4.624 -0.527 RESID 63 (Q): CA 55.051 55.051 55.007 0.044 RESID 63 (Q): CB 57.870 57.870 31.667 26.203 RESID 63 (Q): H 8.311 8.311 8.020 0.291 RESID 64 (A): N 123.595 123.595 122.904 0.691 RESID 64 (A): HA 4.207 4.207 4.120 0.087 RESID 64 (A): CA 53.853 53.853 54.118 -0.265 RESID 64 (A): CB 73.963 73.963 16.915 57.048 RESID 64 (A): H 8.334 8.334 8.646 -0.312 RESID 65 (G): N 125.164 125.164 111.101 14.063 RESID 65 (G): CA 73.464 73.464 45.318 28.146 RESID 65 (G): H 9.200 9.200 8.432 0.768 RESID 66 (M): N 119.677 119.677 121.019 -1.342 RESID 66 (M): HA 4.886 4.886 4.577 0.309 RESID 66 (M): CA 54.500 54.500 56.514 -2.014 RESID 66 (M): CB 59.677 59.677 33.786 25.891 RESID 66 (M): H 8.309 8.309 8.327 -0.018 RESID 67 (E): N 119.772 119.772 120.895 -1.123 RESID 67 (E): HA 3.866 3.866 4.376 -0.510 RESID 67 (E): CA 60.893 60.893 59.456 1.437 RESID 67 (E): CB 56.684 56.684 29.480 27.204 RESID 67 (E): H 9.510 9.510 8.204 1.306 RESID 68 (K): N 116.591 116.591 116.026 0.565 RESID 68 (K): HA 4.499 4.499 4.368 0.131 RESID 68 (K): CA 55.650 55.650 57.054 -1.404 RESID 68 (K): CB 59.515 59.515 32.287 27.228 RESID 68 (K): H 8.573 8.573 8.465 0.108 RESID 69 (E): N 122.472 122.472 119.669 2.803 RESID 69 (E): HA 4.373 4.373 4.410 -0.037 RESID 69 (E): CA 54.660 54.660 54.372 0.288 RESID 69 (E): CB 57.464 57.464 30.570 26.894 RESID 69 (E): H 7.549 7.549 7.672 -0.123 RESID 70 (P): HA 4.380 4.380 4.507 -0.127 RESID 70 (P): CA 62.147 62.147 62.480 -0.333 RESID 70 (P): CB 60.027 60.027 32.558 27.469 RESID 71 (V): N 118.625 118.625 115.308 3.317 RESID 71 (V): HA 4.493 4.493 4.153 0.340 RESID 71 (V): CA 59.000 59.000 59.852 -0.852 RESID 71 (V): CB 59.909 59.909 30.155 29.754 RESID 71 (V): H 8.673 8.673 8.678 -0.005 RESID 72 (P): HA 4.634 4.634 4.322 0.312 RESID 72 (P): CA 63.337 63.337 63.574 -0.237 RESID 72 (P): CB 56.945 56.945 31.389 25.556 RESID 73 (L): N 119.683 119.683 118.444 1.239 RESID 73 (L): HA 4.481 4.481 4.628 -0.147 RESID 73 (L): CA 53.367 53.367 53.752 -0.385 RESID 73 (L): CB 72.501 72.501 43.483 29.018 RESID 73 (L): H 7.165 7.165 7.466 -0.301 RESID 74 (Q): N 121.748 121.748 116.636 5.112 RESID 74 (Q): HA 4.525 4.525 4.516 0.009 RESID 74 (Q): CA 53.399 53.399 53.996 -0.597 RESID 74 (Q): CB 59.539 59.539 32.584 26.955 RESID 74 (Q): H 9.337 9.337 8.464 0.873 RESID 75 (H): N 119.038 119.038 119.893 -0.855 RESID 75 (H): HA 4.157 4.157 4.324 -0.167 RESID 75 (H): CA 59.038 59.038 58.125 0.913 RESID 75 (H): CB 59.557 59.557 28.904 30.653 RESID 75 (H): H 8.830 8.830 8.511 0.319 RESID 76 (G): N 116.469 116.469 115.943 0.526 RESID 76 (G): CA 72.789 72.789 44.905 27.884 RESID 76 (G): H 8.767 8.767 9.290 -0.523 RESID 77 (D): N 121.741 121.741 120.414 1.327 RESID 77 (D): HA 4.647 4.647 5.001 -0.354 RESID 77 (D): CA 55.530 55.530 53.203 2.327 RESID 77 (D): CB 69.992 69.992 42.238 27.754 RESID 77 (D): H 8.130 8.130 8.069 0.061 RESID 78 (R): N 117.852 117.852 116.836 1.016 RESID 78 (R): HA 5.336 5.336 4.856 0.480 RESID 78 (R): CA 54.360 54.360 54.913 -0.552 RESID 78 (R): CB 60.210 60.210 33.201 27.009 RESID 78 (R): H 8.349 8.349 8.397 -0.048 RESID 79 (I): N 119.389 119.389 115.899 3.490 RESID 79 (I): HA 5.252 5.252 5.330 -0.078 RESID 79 (I): CA 59.321 59.321 59.536 -0.215 RESID 79 (I): CB 68.710 68.710 41.915 26.795 RESID 79 (I): H 9.002 9.002 8.315 0.687 RESID 80 (T): N 116.678 116.678 117.413 -0.735 RESID 80 (T): HA 5.363 5.363 4.856 0.507 RESID 80 (T): CA 59.609 59.609 61.825 -2.216 RESID 80 (T): CB 71.177 71.177 71.624 -0.447 RESID 80 (T): H 9.009 9.009 8.714 0.295 RESID 81 (I): N 122.867 122.867 125.089 -2.222 RESID 81 (I): HA 4.789 4.789 4.736 0.053 RESID 81 (I): CA 58.354 58.354 57.733 0.621 RESID 81 (I): CB 66.894 66.894 40.481 26.413 RESID 81 (I): H 8.828 8.828 9.035 -0.207 RESID 82 (E): N 117.213 117.213 123.093 -5.880 RESID 82 (E): HA 4.294 4.294 4.541 -0.247 RESID 82 (E): CA 54.121 54.121 54.431 -0.310 RESID 82 (E): CB 59.198 59.198 32.807 26.391 RESID 82 (E): H 9.050 9.050 7.997 1.053 RESID 83 (I): N 125.378 125.378 127.379 -2.001 RESID 83 (I): HA 4.178 4.178 4.285 -0.107 RESID 83 (I): CA 61.483 61.483 62.392 -0.909 RESID 83 (I): CB 65.926 65.926 37.337 28.589 RESID 83 (I): H 7.896 7.896 8.614 -0.718 RESID 84 (L): N 119.825 119.825 129.007 -9.182 RESID 84 (L): HA 4.234 4.234 4.410 -0.176 RESID 84 (L): CA 54.850 54.850 53.998 0.852 RESID 84 (L): CB 70.354 70.354 42.712 27.642 RESID 84 (L): H 9.019 9.019 8.723 0.296 RESID 85 (K): N 119.072 119.072 121.652 -2.580 RESID 85 (K): HA 4.230 4.230 4.369 -0.139 RESID 85 (K): CA 56.306 56.306 56.051 0.255 RESID 85 (K): CB 61.105 61.105 32.195 28.910 RESID 85 (K): H 8.176 8.176 8.437 -0.261 N HA C CA CB H RESID 8 (K): 1.826 0.763 ----- -0.067 28.666 0.349 RESID 9 (K): 2.814 0.044 ----- 0.834 27.209 3.748 RESID 10 (I): -0.687 -0.148 ----- -0.226 26.548 0.306 RESID 11 (R): 4.205 -0.196 ----- 0.783 27.320 0.075 RESID 12 (I): 1.572 0.097 ----- -0.268 25.188 -0.257 RESID 13 (T): -0.330 0.230 ----- -0.999 0.497 0.136 RESID 14 (T): 6.942 0.553 ----- 0.236 0.476 -0.193 RESID 15 (N): -6.433 0.404 ----- -1.524 27.041 -0.497 RESID 16 (D): -3.160 0.233 ----- -2.138 27.209 0.119 RESID 17 (G): 11.467 ----- ----- 29.064 ----- -0.524 RESID 18 (R): 1.907 -0.231 ----- 1.660 28.356 -0.666 RESID 19 (Q): -1.645 0.259 ----- -0.106 28.794 -0.063 RESID 20 (S): 1.388 -0.133 ----- 0.147 0.658 -0.300 RESID 21 (M): 3.536 -0.187 ----- 0.192 24.953 0.308 RESID 22 (V): 11.323 -0.211 ----- 0.705 27.634 0.439 RESID 23 (T): 4.414 0.320 ----- 1.796 0.879 0.258 RESID 24 (L): -8.328 0.756 ----- -3.856 29.626 1.476 RESID 25 (K): -5.819 0.452 ----- -1.769 28.893 0.515 RESID 26 (S): ----- -0.333 ----- 1.308 -1.065 ----- RESID 27 (S): ----- -0.313 ----- 0.035 0.375 ----- RESID 28 (T): -0.654 -0.106 ----- 2.274 0.691 -0.183 RESID 29 (T): -1.701 0.159 ----- -0.137 1.775 0.550 RESID 30 (F): -1.258 -0.355 ----- 1.398 28.674 0.572 RESID 31 (F): 0.823 0.237 ----- -1.232 28.447 1.019 RESID 32 (E): -0.172 -0.039 ----- -0.858 28.952 -0.578 RESID 33 (L): 2.809 -0.160 ----- 0.371 27.359 0.119 RESID 34 (Q): -0.068 0.474 ----- 0.952 29.586 0.377 RESID 35 (E): 2.267 -0.162 ----- 1.163 28.029 0.251 RESID 36 (S): 1.415 -0.070 ----- 0.070 -0.683 0.448 RESID 37 (I): 1.411 -0.452 ----- 0.001 28.181 0.281 RESID 38 (A): 3.178 -0.508 ----- 1.454 56.011 0.578 RESID 39 (R): 1.443 -0.245 ----- 1.064 28.090 0.150 RESID 40 (E): -0.938 -0.108 ----- -0.505 28.138 0.041 RESID 41 (F): 6.634 0.148 ----- -0.429 28.001 0.109 RESID 42 (N): -0.422 -0.292 ----- 1.610 25.916 -0.419 RESID 43 (I): -4.853 0.077 ----- -0.258 27.908 -1.692 RESID 44 (P): ----- -0.210 ----- -0.228 28.398 ----- RESID 45 (P): ----- -0.388 ----- 1.450 28.424 ----- RESID 46 (Y): 8.786 -0.243 ----- 1.123 27.155 -0.546 RESID 47 (L): 1.757 0.013 ----- -0.380 26.191 0.294 RESID 48 (Q): -2.112 -0.687 ----- 1.485 28.101 -0.610 RESID 49 (C): -0.387 -0.025 ----- 0.937 26.419 -0.357 RESID 50 (I): -9.996 -0.002 ----- -0.398 28.508 0.754 RESID 51 (R): 3.482 0.726 ----- -0.038 27.562 0.669 RESID 52 (Y): 0.426 0.180 ----- -0.746 29.158 0.953 RESID 53 (G): 9.117 ----- ----- 27.393 ----- -0.047 RESID 54 (F): -3.518 -0.714 ----- 1.724 30.225 -0.308 RESID 55 (P): ----- -0.533 ----- -0.009 28.952 ----- RESID 56 (P): ----- -0.492 ----- 1.079 27.766 ----- RESID 57 (K): 1.779 0.122 ----- 0.292 29.533 0.963 RESID 58 (E): -0.251 0.134 ----- 1.964 28.945 0.087 RESID 59 (L): -8.937 0.264 ----- -1.222 28.345 1.032 RESID 60 (M): 1.998 0.331 ----- -1.040 27.842 0.335 RESID 61 (P): ----- -0.955 ----- -0.612 27.523 ----- RESID 62 (P): ----- -0.239 ----- -0.507 27.352 ----- RESID 63 (Q): 2.680 -0.527 ----- 0.044 26.203 0.291 RESID 64 (A): 0.691 0.087 ----- -0.265 57.048 -0.312 RESID 65 (G): 14.063 ----- ----- 28.146 ----- 0.768 RESID 66 (M): -1.342 0.309 ----- -2.014 25.891 -0.018 RESID 67 (E): -1.123 -0.510 ----- 1.437 27.204 1.306 RESID 68 (K): 0.565 0.131 ----- -1.404 27.228 0.108 RESID 69 (E): 2.803 -0.037 ----- 0.288 26.894 -0.123 RESID 70 (P): ----- -0.127 ----- -0.333 27.469 ----- RESID 71 (V): 3.317 0.340 ----- -0.852 29.754 -0.005 RESID 72 (P): ----- 0.312 ----- -0.237 25.556 ----- RESID 73 (L): 1.239 -0.147 ----- -0.385 29.018 -0.301 RESID 74 (Q): 5.112 0.009 ----- -0.597 26.955 0.873 RESID 75 (H): -0.855 -0.167 ----- 0.913 30.653 0.319 RESID 76 (G): 0.526 ----- ----- 27.884 ----- -0.523 RESID 77 (D): 1.327 -0.354 ----- 2.327 27.754 0.061 RESID 78 (R): 1.016 0.480 ----- -0.552 27.009 -0.048 RESID 79 (I): 3.490 -0.078 ----- -0.215 26.795 0.687 RESID 80 (T): -0.735 0.507 ----- -2.216 -0.447 0.295 RESID 81 (I): -2.222 0.053 ----- 0.621 26.413 -0.207 RESID 82 (E): -5.880 -0.247 ----- -0.310 26.391 1.053 RESID 83 (I): -2.001 -0.107 ----- -0.909 28.589 -0.718 RESID 84 (L): -9.182 -0.176 ----- 0.852 27.642 0.296 RESID 85 (K): -2.580 -0.139 ----- 0.255 28.910 -0.261 DATA CS_STAT_INFO N RMS: 4.551 ppm Count: 69 Average Difference: -0.727 +/- 4.525 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 83 Average Difference: -0.001 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.426 ppm Count: 79 Average Difference: -1.470 +/- 6.296 ppm DATA CS_STAT_INFO CB RMS: 27.163 ppm Count: 75 Average Difference: -24.938 +/- 10.840 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 69 Average Difference: -0.191 +/- 0.697 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (E): N 120.238 120.238 120.036 0.202 RESID 7 (E): HA 4.578 4.578 4.500 0.078 RESID 7 (E): CA 55.704 55.704 55.677 0.027 RESID 7 (E): CB 59.736 59.736 31.579 28.157 RESID 7 (E): H 7.976 7.976 8.518 -0.542 RESID 8 (K): N 120.431 120.431 121.351 -0.920 RESID 8 (K): HA 4.830 4.830 4.238 0.592 RESID 8 (K): CA 54.660 54.660 54.726 -0.066 RESID 8 (K): CB 63.562 63.562 34.505 29.057 RESID 8 (K): H 8.707 8.707 8.879 -0.172 RESID 9 (K): N 126.665 126.665 123.948 2.717 RESID 9 (K): HA 5.170 5.170 5.217 -0.047 RESID 9 (K): CA 55.514 55.514 54.785 0.729 RESID 9 (K): CB 61.898 61.898 34.362 27.535 RESID 9 (K): H 10.629 10.629 6.828 3.801 RESID 10 (I): N 123.016 123.016 122.936 0.080 RESID 10 (I): HA 4.723 4.723 4.807 -0.084 RESID 10 (I): CA 58.140 58.140 59.246 -1.106 RESID 10 (I): CB 68.558 68.558 42.609 25.949 RESID 10 (I): H 8.828 8.828 8.570 0.258 RESID 11 (R): N 125.651 125.651 120.739 4.912 RESID 11 (R): HA 4.861 4.861 4.711 0.150 RESID 11 (R): CA 55.788 55.788 55.027 0.761 RESID 11 (R): CB 60.330 60.330 33.048 27.282 RESID 11 (R): H 8.446 8.446 8.083 0.363 RESID 12 (I): N 123.974 123.974 120.854 3.120 RESID 12 (I): HA 4.866 4.866 4.764 0.102 RESID 12 (I): CA 60.430 60.430 60.486 -0.056 RESID 12 (I): CB 68.105 68.105 43.045 25.060 RESID 12 (I): H 8.890 8.890 8.384 0.506 RESID 13 (T): N 119.889 119.889 119.461 0.428 RESID 13 (T): HA 5.386 5.386 4.938 0.448 RESID 13 (T): CA 60.384 60.384 61.344 -0.960 RESID 13 (T): CB 71.410 71.410 70.933 0.477 RESID 13 (T): H 8.214 8.214 8.123 0.091 RESID 14 (T): N 125.798 125.798 118.208 7.590 RESID 14 (T): HA 5.287 5.287 4.993 0.294 RESID 14 (T): CA 59.790 59.790 59.276 0.514 RESID 14 (T): CB 70.925 70.925 71.086 -0.161 RESID 14 (T): H 8.734 8.734 8.309 0.425 RESID 15 (N): N 117.883 117.883 124.076 -6.193 RESID 15 (N): HA 4.708 4.708 4.279 0.429 RESID 15 (N): CA 54.199 54.199 55.946 -1.747 RESID 15 (N): CB 65.393 65.393 37.502 27.890 RESID 15 (N): H 8.566 8.566 9.058 -0.492 RESID 16 (D): N 116.156 116.156 118.977 -2.821 RESID 16 (D): HA 4.724 4.724 4.498 0.226 RESID 16 (D): CA 52.653 52.653 54.638 -1.985 RESID 16 (D): CB 68.439 68.439 41.126 27.313 RESID 16 (D): H 7.857 7.857 7.895 -0.038 RESID 17 (G): N 118.313 118.313 105.357 12.956 RESID 17 (G): CA 73.920 73.920 44.746 29.174 RESID 17 (G): H 7.651 7.651 8.180 -0.529 RESID 18 (R): N 119.707 119.707 119.549 0.158 RESID 18 (R): HA 4.627 4.627 4.611 0.016 RESID 18 (R): CA 55.843 55.843 54.304 1.539 RESID 18 (R): CB 61.281 61.281 32.454 28.827 RESID 18 (R): H 7.383 7.383 7.407 -0.024 RESID 19 (Q): N 117.857 117.857 117.722 0.135 RESID 19 (Q): HA 5.714 5.714 5.141 0.573 RESID 19 (Q): CA 54.693 54.693 55.716 -1.023 RESID 19 (Q): CB 60.945 60.945 31.267 29.678 RESID 19 (Q): H 8.571 8.571 8.480 0.091 RESID 20 (S): N 116.086 116.086 116.622 -0.536 RESID 20 (S): HA 4.600 4.600 4.832 -0.232 RESID 20 (S): CA 57.217 57.217 57.423 -0.206 RESID 20 (S): CB 65.892 65.892 66.081 -0.188 RESID 20 (S): H 9.086 9.086 8.815 0.271 RESID 21 (M): N 122.645 122.645 120.278 2.367 RESID 21 (M): HA 5.366 5.366 5.382 -0.016 RESID 21 (M): CA 54.020 54.020 53.959 0.061 RESID 21 (M): CB 61.689 61.689 34.428 27.261 RESID 21 (M): H 8.476 8.476 8.352 0.124 RESID 22 (V): N 121.894 121.894 110.289 11.605 RESID 22 (V): HA 4.452 4.452 4.628 -0.176 RESID 22 (V): CA 60.203 60.203 59.987 0.216 RESID 22 (V): CB 63.106 63.106 35.324 27.782 RESID 22 (V): H 8.910 8.910 8.578 0.332 RESID 23 (T): N 120.969 120.969 116.842 4.127 RESID 23 (T): HA 4.716 4.716 4.509 0.207 RESID 23 (T): CA 62.179 62.179 60.456 1.723 RESID 23 (T): CB 69.100 69.100 68.764 0.336 RESID 23 (T): H 8.595 8.595 8.420 0.175 RESID 24 (L): N 116.072 116.072 124.006 -7.934 RESID 24 (L): HA 4.657 4.657 3.941 0.716 RESID 24 (L): CA 52.819 52.819 55.600 -2.781 RESID 24 (L): CB 71.796 71.796 42.404 29.392 RESID 24 (L): H 9.293 9.293 7.997 1.296 RESID 25 (K): N 119.011 119.011 123.868 -4.857 RESID 25 (K): HA 4.684 4.684 4.196 0.488 RESID 25 (K): CA 55.578 55.578 57.252 -1.674 RESID 25 (K): CB 61.903 61.903 33.343 28.560 RESID 25 (K): H 8.465 8.465 8.262 0.203 RESID 26 (S): HA 3.938 3.938 4.174 -0.236 RESID 26 (S): CA 62.044 62.044 61.094 0.950 RESID 26 (S): CB 62.438 62.438 63.299 -0.861 RESID 27 (S): HA 4.361 4.361 4.615 -0.254 RESID 27 (S): CA 57.663 57.663 57.528 0.135 RESID 27 (S): CB 63.870 63.870 62.409 1.461 RESID 28 (T): N 119.981 119.981 120.827 -0.846 RESID 28 (T): HA 4.322 4.322 4.544 -0.222 RESID 28 (T): CA 65.387 65.387 63.386 2.001 RESID 28 (T): CB 70.104 70.104 69.464 0.640 RESID 28 (T): H 7.452 7.452 8.005 -0.553 RESID 29 (T): N 120.236 120.236 121.712 -1.476 RESID 29 (T): HA 4.691 4.691 4.742 -0.051 RESID 29 (T): CA 60.453 60.453 61.033 -0.580 RESID 29 (T): CB 72.361 72.361 70.853 1.508 RESID 29 (T): H 8.663 8.663 7.940 0.723 RESID 30 (F): N 122.822 122.822 123.179 -0.357 RESID 30 (F): HA 3.714 3.714 4.069 -0.355 RESID 30 (F): CA 63.065 63.065 62.149 0.916 RESID 30 (F): CB 67.562 67.562 38.848 28.714 RESID 30 (F): H 9.725 9.725 9.164 0.561 RESID 31 (F): N 117.555 117.555 116.326 1.229 RESID 31 (F): HA 4.360 4.360 3.966 0.394 RESID 31 (F): CA 60.479 60.479 62.391 -1.912 RESID 31 (F): CB 66.849 66.849 38.090 28.759 RESID 31 (F): H 8.315 8.315 7.495 0.820 RESID 32 (E): N 119.405 119.405 118.874 0.531 RESID 32 (E): HA 3.960 3.960 4.002 -0.042 RESID 32 (E): CA 58.855 58.855 59.228 -0.374 RESID 32 (E): CB 58.480 58.480 29.602 28.878 RESID 32 (E): H 7.649 7.649 8.211 -0.562 RESID 33 (L): N 123.618 123.618 121.224 2.394 RESID 33 (L): HA 3.896 3.896 4.137 -0.241 RESID 33 (L): CA 58.128 58.128 57.249 0.878 RESID 33 (L): CB 69.053 69.053 41.831 27.222 RESID 33 (L): H 8.554 8.554 8.223 0.331 RESID 34 (Q): N 116.546 116.546 116.860 -0.314 RESID 34 (Q): HA 4.260 4.260 3.785 0.475 RESID 34 (Q): CA 59.962 59.962 59.105 0.857 RESID 34 (Q): CB 57.616 57.616 27.996 29.620 RESID 34 (Q): H 8.039 8.039 8.142 -0.103 RESID 35 (E): N 120.490 120.490 119.317 1.173 RESID 35 (E): HA 3.933 3.933 4.127 -0.194 RESID 35 (E): CA 59.440 59.440 58.741 0.699 RESID 35 (E): CB 57.435 57.435 29.483 27.953 RESID 35 (E): H 7.987 7.987 7.724 0.263 RESID 36 (S): N 117.702 117.702 116.036 1.666 RESID 36 (S): HA 4.143 4.143 4.205 -0.062 RESID 36 (S): CA 62.557 62.557 61.635 0.922 RESID 36 (S): CB 62.630 62.630 63.412 -0.782 RESID 36 (S): H 8.095 8.095 7.528 0.567 RESID 37 (I): N 122.697 122.697 122.639 0.058 RESID 37 (I): HA 3.432 3.432 3.863 -0.431 RESID 37 (I): CA 65.580 65.580 65.423 0.157 RESID 37 (I): CB 65.935 65.935 37.660 28.275 RESID 37 (I): H 8.164 8.164 7.782 0.382 RESID 38 (A): N 123.583 123.583 120.404 3.179 RESID 38 (A): HA 3.998 3.998 4.563 -0.565 RESID 38 (A): CA 55.877 55.877 54.378 1.499 RESID 38 (A): CB 74.478 74.478 18.491 55.987 RESID 38 (A): H 8.263 8.263 7.679 0.584 RESID 39 (R): N 118.128 118.128 116.511 1.617 RESID 39 (R): HA 3.993 3.993 4.224 -0.231 RESID 39 (R): CA 58.852 58.852 57.766 1.086 RESID 39 (R): CB 58.363 58.363 30.327 28.036 RESID 39 (R): H 8.006 8.006 7.965 0.041 RESID 40 (E): N 117.131 117.131 118.478 -1.347 RESID 40 (E): HA 3.883 3.883 3.925 -0.042 RESID 40 (E): CA 57.989 57.989 58.213 -0.224 RESID 40 (E): CB 57.917 57.917 29.748 28.169 RESID 40 (E): H 7.773 7.773 7.772 0.001 RESID 41 (F): N 122.915 122.915 115.465 7.450 RESID 41 (F): HA 4.847 4.847 4.597 0.250 RESID 41 (F): CA 56.120 56.120 56.914 -0.794 RESID 41 (F): CB 69.756 69.756 41.305 28.451 RESID 41 (F): H 8.086 8.086 7.932 0.154 RESID 42 (N): N 118.354 118.354 119.106 -0.752 RESID 42 (N): HA 4.602 4.602 4.837 -0.235 RESID 42 (N): CA 54.314 54.314 52.889 1.425 RESID 42 (N): CB 64.807 64.807 38.646 26.161 RESID 42 (N): H 8.185 8.185 8.644 -0.459 RESID 43 (I): N 116.621 116.621 121.235 -4.614 RESID 43 (I): HA 4.547 4.547 4.528 0.019 RESID 43 (I): CA 57.400 57.400 57.691 -0.291 RESID 43 (I): CB 69.214 69.214 41.486 27.727 RESID 43 (I): H 6.172 6.172 7.647 -1.475 RESID 44 (P): HA 4.562 4.562 4.644 -0.082 RESID 44 (P): CA 61.300 61.300 61.639 -0.339 RESID 44 (P): CB 59.576 59.576 30.541 29.035 RESID 45 (P): HA 3.881 3.881 4.306 -0.425 RESID 45 (P): CA 66.607 66.607 65.130 1.476 RESID 45 (P): CB 60.209 60.209 31.824 28.385 RESID 46 (Y): N 121.669 121.669 112.782 8.887 RESID 46 (Y): HA 4.518 4.518 4.816 -0.298 RESID 46 (Y): CA 58.329 58.329 56.912 1.417 RESID 46 (Y): CB 64.336 64.336 37.188 27.148 RESID 46 (Y): H 7.150 7.150 7.635 -0.485 RESID 47 (L): N 119.536 119.536 117.969 1.567 RESID 47 (L): HA 4.477 4.477 4.470 0.007 RESID 47 (L): CA 53.606 53.606 54.037 -0.431 RESID 47 (L): CB 69.736 69.736 43.578 26.158 RESID 47 (L): H 7.476 7.476 7.087 0.389 RESID 48 (Q): N 116.917 116.917 119.146 -2.229 RESID 48 (Q): HA 3.927 3.927 4.486 -0.559 RESID 48 (Q): CA 56.199 56.199 54.600 1.599 RESID 48 (Q): CB 57.871 57.871 29.711 28.160 RESID 48 (Q): H 7.189 7.189 7.905 -0.716 RESID 49 (C): N 124.585 124.585 125.489 -0.904 RESID 49 (C): HA 4.655 4.655 4.696 -0.041 RESID 49 (C): CA 58.688 58.688 57.598 1.090 RESID 49 (C): CB 54.747 54.747 28.113 26.634 RESID 49 (C): H 8.148 8.148 8.408 -0.260 RESID 50 (I): N 119.534 119.534 129.266 -9.732 RESID 50 (I): HA 4.552 4.552 4.499 0.053 RESID 50 (I): CA 61.500 61.500 62.134 -0.634 RESID 50 (I): CB 67.671 67.671 39.224 28.447 RESID 50 (I): H 9.335 9.335 8.541 0.794 RESID 51 (R): N 125.219 125.219 120.915 4.304 RESID 51 (R): HA 5.577 5.577 4.960 0.617 RESID 51 (R): CA 54.366 54.366 54.690 -0.324 RESID 51 (R): CB 61.991 61.991 34.367 27.624 RESID 51 (R): H 9.063 9.063 8.293 0.770 RESID 52 (Y): N 118.759 118.759 118.654 0.105 RESID 52 (Y): HA 5.254 5.254 5.072 0.182 RESID 52 (Y): CA 55.643 55.643 56.284 -0.641 RESID 52 (Y): CB 70.577 70.577 41.638 28.939 RESID 52 (Y): H 9.272 9.272 7.665 1.607 RESID 53 (G): N 119.226 119.226 108.083 11.143 RESID 53 (G): CA 72.154 72.154 44.979 27.175 RESID 53 (G): H 8.597 8.597 8.767 -0.170 RESID 54 (F): N 116.392 116.392 119.741 -3.349 RESID 54 (F): HA 4.270 4.270 4.943 -0.673 RESID 54 (F): CA 56.337 56.337 55.129 1.208 RESID 54 (F): CB 70.011 70.011 40.493 29.518 RESID 54 (F): H 7.940 7.940 8.144 -0.204 RESID 55 (P): HA 3.885 3.885 4.179 -0.294 RESID 55 (P): CA 61.713 61.713 61.399 0.314 RESID 55 (P): CB 60.375 60.375 31.041 29.334 RESID 56 (P): HA 4.021 4.021 4.405 -0.384 RESID 56 (P): CA 63.430 63.430 63.174 0.256 RESID 56 (P): CB 60.184 60.184 32.014 28.170 RESID 57 (K): N 123.833 123.833 122.922 0.911 RESID 57 (K): HA 4.475 4.475 4.265 0.210 RESID 57 (K): CA 54.175 54.175 55.100 -0.925 RESID 57 (K): CB 63.499 63.499 33.633 29.866 RESID 57 (K): H 8.704 8.704 8.270 0.434 RESID 58 (E): N 121.370 121.370 121.124 0.246 RESID 58 (E): HA 4.705 4.705 4.581 0.124 RESID 58 (E): CA 56.777 56.777 54.600 2.177 RESID 58 (E): CB 58.628 58.628 30.019 28.609 RESID 58 (E): H 8.518 8.518 8.534 -0.016 RESID 59 (L): N 117.064 117.064 125.451 -8.387 RESID 59 (L): HA 4.542 4.542 4.236 0.306 RESID 59 (L): CA 54.187 54.187 55.522 -1.335 RESID 59 (L): CB 69.879 69.879 41.385 28.494 RESID 59 (L): H 9.009 9.009 7.982 1.027 RESID 60 (M): N 126.192 126.192 125.277 0.915 RESID 60 (M): HA 4.710 4.710 4.357 0.353 RESID 60 (M): CA 52.662 52.662 53.229 -0.567 RESID 60 (M): CB 59.471 59.471 31.750 27.721 RESID 60 (M): H 8.198 8.198 7.694 0.504 RESID 61 (P): HA 2.698 2.698 3.239 -0.541 RESID 61 (P): CA 60.248 60.248 61.224 -0.976 RESID 61 (P): CB 58.362 58.362 30.353 28.009 RESID 62 (P): HA 4.212 4.212 4.385 -0.173 RESID 62 (P): CA 61.914 61.914 62.646 -0.732 RESID 62 (P): CB 60.190 60.190 32.593 27.597 RESID 63 (Q): N 120.199 120.199 115.550 4.649 RESID 63 (Q): HA 4.097 4.097 4.590 -0.493 RESID 63 (Q): CA 55.051 55.051 54.233 0.818 RESID 63 (Q): CB 57.870 57.870 30.762 27.108 RESID 63 (Q): H 8.311 8.311 8.248 0.063 RESID 64 (A): N 123.595 123.595 123.472 0.123 RESID 64 (A): HA 4.207 4.207 4.370 -0.163 RESID 64 (A): CA 53.853 53.853 53.313 0.540 RESID 64 (A): CB 73.963 73.963 16.902 57.060 RESID 64 (A): H 8.334 8.334 8.519 -0.185 RESID 65 (G): N 125.164 125.164 111.161 14.003 RESID 65 (G): CA 73.464 73.464 45.301 28.163 RESID 65 (G): H 9.200 9.200 8.357 0.843 RESID 66 (M): N 119.677 119.677 121.050 -1.373 RESID 66 (M): HA 4.886 4.886 4.587 0.299 RESID 66 (M): CA 54.500 54.500 56.748 -2.248 RESID 66 (M): CB 59.677 59.677 33.688 25.989 RESID 66 (M): H 8.309 8.309 8.129 0.180 RESID 67 (E): N 119.772 119.772 121.209 -1.437 RESID 67 (E): HA 3.866 3.866 4.276 -0.410 RESID 67 (E): CA 60.893 60.893 59.606 1.287 RESID 67 (E): CB 56.684 56.684 29.099 27.585 RESID 67 (E): H 9.510 9.510 8.290 1.220 RESID 68 (K): N 116.591 116.591 115.257 1.334 RESID 68 (K): HA 4.499 4.499 4.338 0.161 RESID 68 (K): CA 55.650 55.650 56.299 -0.649 RESID 68 (K): CB 59.515 59.515 32.165 27.350 RESID 68 (K): H 8.573 8.573 8.298 0.275 RESID 69 (E): N 122.472 122.472 122.566 -0.094 RESID 69 (E): HA 4.373 4.373 4.543 -0.170 RESID 69 (E): CA 54.660 54.660 53.979 0.681 RESID 69 (E): CB 57.464 57.464 30.765 26.699 RESID 69 (E): H 7.549 7.549 7.980 -0.431 RESID 70 (P): HA 4.380 4.380 4.574 -0.194 RESID 70 (P): CA 62.147 62.147 62.493 -0.346 RESID 70 (P): CB 60.027 60.027 32.925 27.102 RESID 71 (V): N 118.625 118.625 115.301 3.324 RESID 71 (V): HA 4.493 4.493 4.213 0.280 RESID 71 (V): CA 59.000 59.000 60.486 -1.486 RESID 71 (V): CB 59.909 59.909 30.622 29.287 RESID 71 (V): H 8.673 8.673 8.826 -0.153 RESID 72 (P): HA 4.634 4.634 4.346 0.288 RESID 72 (P): CA 63.337 63.337 63.428 -0.091 RESID 72 (P): CB 56.945 56.945 31.011 25.934 RESID 73 (L): N 119.683 119.683 117.949 1.734 RESID 73 (L): HA 4.481 4.481 4.776 -0.295 RESID 73 (L): CA 53.367 53.367 53.507 -0.140 RESID 73 (L): CB 72.501 72.501 43.533 28.968 RESID 73 (L): H 7.165 7.165 7.280 -0.115 RESID 74 (Q): N 121.748 121.748 117.768 3.980 RESID 74 (Q): HA 4.525 4.525 4.643 -0.118 RESID 74 (Q): CA 53.399 53.399 53.979 -0.580 RESID 74 (Q): CB 59.539 59.539 32.584 26.955 RESID 74 (Q): H 9.337 9.337 7.941 1.396 RESID 75 (H): N 119.038 119.038 121.001 -1.963 RESID 75 (H): HA 4.157 4.157 4.256 -0.099 RESID 75 (H): CA 59.038 59.038 58.215 0.823 RESID 75 (H): CB 59.557 59.557 28.292 31.265 RESID 75 (H): H 8.830 8.830 8.605 0.225 RESID 76 (G): N 116.469 116.469 115.125 1.344 RESID 76 (G): CA 72.789 72.789 44.874 27.915 RESID 76 (G): H 8.767 8.767 9.231 -0.464 RESID 77 (D): N 121.741 121.741 121.875 -0.134 RESID 77 (D): HA 4.647 4.647 4.993 -0.346 RESID 77 (D): CA 55.530 55.530 53.329 2.201 RESID 77 (D): CB 69.992 69.992 42.477 27.515 RESID 77 (D): H 8.130 8.130 8.337 -0.207 RESID 78 (R): N 117.852 117.852 115.820 2.032 RESID 78 (R): HA 5.336 5.336 4.907 0.429 RESID 78 (R): CA 54.360 54.360 54.910 -0.550 RESID 78 (R): CB 60.210 60.210 33.270 26.940 RESID 78 (R): H 8.349 8.349 8.403 -0.054 RESID 79 (I): N 119.389 119.389 115.462 3.927 RESID 79 (I): HA 5.252 5.252 5.382 -0.130 RESID 79 (I): CA 59.321 59.321 59.542 -0.222 RESID 79 (I): CB 68.710 68.710 42.047 26.663 RESID 79 (I): H 9.002 9.002 8.390 0.612 RESID 80 (T): N 116.678 116.678 117.147 -0.469 RESID 80 (T): HA 5.363 5.363 5.138 0.225 RESID 80 (T): CA 59.609 59.609 61.581 -1.972 RESID 80 (T): CB 71.177 71.177 71.197 -0.020 RESID 80 (T): H 9.009 9.009 8.642 0.367 RESID 81 (I): N 122.867 122.867 125.198 -2.331 RESID 81 (I): HA 4.789 4.789 4.738 0.051 RESID 81 (I): CA 58.354 58.354 57.798 0.555 RESID 81 (I): CB 66.894 66.894 40.549 26.345 RESID 81 (I): H 8.828 8.828 9.138 -0.310 RESID 82 (E): N 117.213 117.213 123.883 -6.670 RESID 82 (E): HA 4.294 4.294 4.935 -0.641 RESID 82 (E): CA 54.121 54.121 54.132 -0.011 RESID 82 (E): CB 59.198 59.198 32.419 26.779 RESID 82 (E): H 9.050 9.050 8.284 0.765 RESID 83 (I): N 125.378 125.378 128.524 -3.146 RESID 83 (I): HA 4.178 4.178 4.235 -0.057 RESID 83 (I): CA 61.483 61.483 62.567 -1.084 RESID 83 (I): CB 65.926 65.926 36.909 29.017 RESID 83 (I): H 7.896 7.896 8.244 -0.348 RESID 84 (L): N 119.825 119.825 126.997 -7.172 RESID 84 (L): HA 4.234 4.234 4.355 -0.121 RESID 84 (L): CA 54.850 54.850 54.372 0.478 RESID 84 (L): CB 70.354 70.354 42.551 27.803 RESID 84 (L): H 9.019 9.019 8.156 0.863 RESID 85 (K): N 119.072 119.072 121.793 -2.721 RESID 85 (K): HA 4.230 4.230 4.372 -0.142 RESID 85 (K): CA 56.306 56.306 56.106 0.200 RESID 85 (K): CB 61.105 61.105 31.991 29.114 RESID 85 (K): H 8.176 8.176 8.345 -0.169 N HA C CA CB H RESID 8 (K): -0.920 0.592 ----- -0.066 29.057 -0.172 RESID 9 (K): 2.717 -0.047 ----- 0.729 27.535 3.801 RESID 10 (I): 0.080 -0.084 ----- -1.106 25.949 0.258 RESID 11 (R): 4.912 0.150 ----- 0.761 27.282 0.363 RESID 12 (I): 3.120 0.102 ----- -0.056 25.060 0.506 RESID 13 (T): 0.428 0.448 ----- -0.960 0.477 0.091 RESID 14 (T): 7.590 0.294 ----- 0.514 -0.161 0.425 RESID 15 (N): -6.193 0.429 ----- -1.747 27.890 -0.492 RESID 16 (D): -2.821 0.226 ----- -1.985 27.313 -0.038 RESID 17 (G): 12.956 ----- ----- 29.174 ----- -0.529 RESID 18 (R): 0.158 0.016 ----- 1.539 28.827 -0.024 RESID 19 (Q): 0.135 0.573 ----- -1.023 29.678 0.091 RESID 20 (S): -0.536 -0.232 ----- -0.206 -0.188 0.271 RESID 21 (M): 2.367 -0.016 ----- 0.061 27.261 0.124 RESID 22 (V): 11.605 -0.176 ----- 0.216 27.782 0.332 RESID 23 (T): 4.127 0.207 ----- 1.723 0.336 0.175 RESID 24 (L): -7.934 0.716 ----- -2.781 29.392 1.296 RESID 25 (K): -4.857 0.488 ----- -1.674 28.560 0.203 RESID 26 (S): ----- -0.236 ----- 0.950 -0.861 ----- RESID 27 (S): ----- -0.254 ----- 0.135 1.461 ----- RESID 28 (T): -0.846 -0.222 ----- 2.001 0.640 -0.553 RESID 29 (T): -1.476 -0.051 ----- -0.580 1.508 0.723 RESID 30 (F): -0.357 -0.355 ----- 0.916 28.714 0.561 RESID 31 (F): 1.229 0.394 ----- -1.912 28.759 0.820 RESID 32 (E): 0.531 -0.042 ----- -0.374 28.878 -0.562 RESID 33 (L): 2.394 -0.241 ----- 0.878 27.222 0.331 RESID 34 (Q): -0.314 0.475 ----- 0.857 29.620 -0.103 RESID 35 (E): 1.173 -0.194 ----- 0.699 27.953 0.263 RESID 36 (S): 1.666 -0.062 ----- 0.922 -0.782 0.567 RESID 37 (I): 0.058 -0.431 ----- 0.157 28.275 0.382 RESID 38 (A): 3.179 -0.565 ----- 1.499 55.987 0.584 RESID 39 (R): 1.617 -0.231 ----- 1.086 28.036 0.041 RESID 40 (E): -1.347 -0.042 ----- -0.224 28.169 0.001 RESID 41 (F): 7.450 0.250 ----- -0.794 28.451 0.154 RESID 42 (N): -0.752 -0.235 ----- 1.425 26.161 -0.459 RESID 43 (I): -4.614 0.019 ----- -0.291 27.727 -1.475 RESID 44 (P): ----- -0.082 ----- -0.339 29.035 ----- RESID 45 (P): ----- -0.425 ----- 1.476 28.385 ----- RESID 46 (Y): 8.887 -0.298 ----- 1.417 27.148 -0.485 RESID 47 (L): 1.567 0.007 ----- -0.431 26.158 0.389 RESID 48 (Q): -2.229 -0.559 ----- 1.599 28.160 -0.716 RESID 49 (C): -0.904 -0.041 ----- 1.090 26.634 -0.260 RESID 50 (I): -9.732 0.053 ----- -0.634 28.447 0.794 RESID 51 (R): 4.304 0.617 ----- -0.324 27.624 0.770 RESID 52 (Y): 0.105 0.182 ----- -0.641 28.939 1.607 RESID 53 (G): 11.143 ----- ----- 27.175 ----- -0.170 RESID 54 (F): -3.349 -0.673 ----- 1.208 29.518 -0.204 RESID 55 (P): ----- -0.294 ----- 0.314 29.334 ----- RESID 56 (P): ----- -0.384 ----- 0.256 28.170 ----- RESID 57 (K): 0.911 0.210 ----- -0.925 29.866 0.434 RESID 58 (E): 0.246 0.124 ----- 2.177 28.609 -0.016 RESID 59 (L): -8.387 0.306 ----- -1.335 28.494 1.027 RESID 60 (M): 0.915 0.353 ----- -0.567 27.721 0.504 RESID 61 (P): ----- -0.541 ----- -0.976 28.009 ----- RESID 62 (P): ----- -0.173 ----- -0.732 27.597 ----- RESID 63 (Q): 4.649 -0.493 ----- 0.818 27.108 0.063 RESID 64 (A): 0.123 -0.163 ----- 0.540 57.060 -0.185 RESID 65 (G): 14.003 ----- ----- 28.163 ----- 0.843 RESID 66 (M): -1.373 0.299 ----- -2.248 25.989 0.180 RESID 67 (E): -1.437 -0.410 ----- 1.287 27.585 1.220 RESID 68 (K): 1.334 0.161 ----- -0.649 27.350 0.275 RESID 69 (E): -0.094 -0.170 ----- 0.681 26.699 -0.431 RESID 70 (P): ----- -0.194 ----- -0.346 27.102 ----- RESID 71 (V): 3.324 0.280 ----- -1.486 29.287 -0.153 RESID 72 (P): ----- 0.288 ----- -0.091 25.934 ----- RESID 73 (L): 1.734 -0.295 ----- -0.140 28.968 -0.115 RESID 74 (Q): 3.980 -0.118 ----- -0.580 26.955 1.396 RESID 75 (H): -1.963 -0.099 ----- 0.823 31.265 0.225 RESID 76 (G): 1.344 ----- ----- 27.915 ----- -0.464 RESID 77 (D): -0.134 -0.346 ----- 2.201 27.515 -0.207 RESID 78 (R): 2.032 0.429 ----- -0.550 26.940 -0.054 RESID 79 (I): 3.927 -0.130 ----- -0.222 26.663 0.612 RESID 80 (T): -0.469 0.225 ----- -1.972 -0.020 0.367 RESID 81 (I): -2.331 0.051 ----- 0.555 26.345 -0.310 RESID 82 (E): -6.670 -0.641 ----- -0.011 26.779 0.765 RESID 83 (I): -3.146 -0.057 ----- -1.084 29.017 -0.348 RESID 84 (L): -7.172 -0.121 ----- 0.478 27.803 0.863 RESID 85 (K): -2.721 -0.142 ----- 0.200 29.114 -0.169 DATA CS_STAT_INFO N RMS: 4.616 ppm Count: 69 Average Difference: -0.712 +/- 4.594 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 83 Average Difference: -0.004 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 6.415 ppm Count: 79 Average Difference: -1.450 +/- 6.289 ppm DATA CS_STAT_INFO CB RMS: 27.239 ppm Count: 75 Average Difference: -25.006 +/- 10.874 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 69 Average Difference: -0.224 +/- 0.699 ppm