For BMRB entry 19460: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.499 -0.660 RESID 2 (D): HA 4.685 4.685 4.758 -0.073 RESID 2 (D): C 175.735 175.735 177.079 -1.344 RESID 2 (D): CA 53.965 53.965 53.755 0.210 RESID 2 (D): CB 41.031 41.031 41.444 -0.413 RESID 2 (D): H 8.735 8.735 8.274 0.461 RESID 3 (I): N 121.374 121.374 123.378 -2.004 RESID 3 (I): HA 4.109 4.109 3.949 0.160 RESID 3 (I): C 176.131 176.131 177.143 -1.012 RESID 3 (I): CA 60.961 60.961 62.173 -1.212 RESID 3 (I): CB 38.238 38.238 38.170 0.068 RESID 3 (I): H 8.204 8.204 8.560 -0.356 RESID 4 (R): N 124.665 124.665 120.365 4.300 RESID 4 (R): HA 4.361 4.361 4.185 0.176 RESID 4 (R): C 176.279 176.279 177.610 -1.331 RESID 4 (R): CA 55.740 55.740 57.989 -2.249 RESID 4 (R): CB 30.577 30.577 29.544 1.033 RESID 4 (R): H 8.378 8.378 8.214 0.164 RESID 5 (T): N 114.675 114.675 113.820 0.855 RESID 5 (T): HA 4.340 4.340 4.341 -0.001 RESID 5 (T): C 174.362 174.362 174.720 -0.358 RESID 5 (T): CA 61.127 61.127 62.028 -0.901 RESID 5 (T): CB 69.840 69.840 68.568 1.272 RESID 5 (T): H 8.200 8.200 7.367 0.833 RESID 6 (A): N 125.610 125.610 123.801 1.809 RESID 6 (A): HA 4.249 4.249 4.115 0.134 RESID 6 (A): C 177.708 177.708 177.241 0.467 RESID 6 (A): CA 52.596 52.596 53.436 -0.840 RESID 6 (A): CB 18.902 18.902 19.057 -0.155 RESID 6 (A): H 8.308 8.308 7.393 0.915 RESID 7 (A): N 122.285 122.285 120.241 2.044 RESID 7 (A): HA 4.214 4.214 4.290 -0.076 RESID 7 (A): C 177.679 177.679 177.338 0.341 RESID 7 (A): CA 52.554 52.554 52.169 0.385 RESID 7 (A): CB 18.895 18.895 19.191 -0.296 RESID 7 (A): H 8.158 8.158 7.531 0.627 RESID 8 (D): N 118.260 118.260 123.809 -5.549 RESID 8 (D): HA 4.565 4.565 4.724 -0.159 RESID 8 (D): C 176.337 176.337 176.733 -0.396 RESID 8 (D): CA 53.840 53.840 54.376 -0.536 RESID 8 (D): CB 40.532 40.532 41.533 -1.001 RESID 8 (D): H 8.143 8.143 8.794 -0.651 RESID 9 (M): N 120.030 120.030 117.536 2.494 RESID 9 (M): HA 4.394 4.394 4.526 -0.132 RESID 9 (M): C 176.396 176.396 176.568 -0.172 RESID 9 (M): CA 55.336 55.336 55.042 0.294 RESID 9 (M): CB 32.471 32.471 32.021 0.450 RESID 9 (M): H 8.141 8.141 7.821 0.320 RESID 10 (E): N 120.623 120.623 119.001 1.622 RESID 10 (E): HA 4.154 4.154 4.111 0.043 RESID 10 (E): C 176.190 176.190 176.287 -0.097 RESID 10 (E): CA 56.674 56.674 57.582 -0.908 RESID 10 (E): CB 29.607 29.607 29.803 -0.196 RESID 10 (E): H 8.292 8.292 8.298 -0.006 RESID 11 (H): N 117.798 117.798 119.046 -1.248 RESID 11 (H): HA 4.674 4.674 4.715 -0.041 RESID 11 (H): C 173.434 173.434 174.122 -0.688 RESID 11 (H): CA 54.260 54.260 54.832 -0.572 RESID 11 (H): CB 28.816 28.816 30.720 -1.904 RESID 11 (H): H 8.230 8.230 7.600 0.630 RESID 12 (C): N 123.037 123.037 122.861 0.176 RESID 12 (C): HA 4.480 4.480 4.763 -0.283 RESID 12 (C): C 171.960 171.960 172.978 -1.018 RESID 12 (C): CA 55.284 55.284 58.448 -3.164 RESID 12 (C): CB 41.280 41.280 29.639 11.641 RESID 12 (C): H 8.568 8.568 8.492 0.076 RESID 13 (A): N 126.606 126.606 124.463 2.143 RESID 13 (A): HA 4.423 4.423 4.572 -0.149 RESID 13 (A): C 175.866 175.866 175.721 0.145 RESID 13 (A): CA 51.636 51.636 51.083 0.553 RESID 13 (A): CB 21.355 21.355 21.674 -0.319 RESID 13 (A): H 7.778 7.778 8.268 -0.490 RESID 14 (D): N 121.969 121.969 120.678 1.291 RESID 14 (D): HA 4.923 4.923 4.496 0.427 RESID 14 (D): C 177.310 177.310 175.577 1.733 RESID 14 (D): CA 53.827 53.827 53.031 0.796 RESID 14 (D): CB 40.869 40.869 41.528 -0.659 RESID 14 (D): H 8.604 8.604 8.411 0.193 RESID 15 (E): N 125.948 125.948 120.961 4.987 RESID 15 (E): HA 4.314 4.314 4.256 0.058 RESID 15 (E): C 177.531 177.531 177.564 -0.033 RESID 15 (E): CA 56.341 56.341 56.834 -0.493 RESID 15 (E): CB 29.836 29.836 31.065 -1.229 RESID 15 (E): H 9.520 9.520 8.575 0.945 RESID 16 (K): N 126.434 126.434 123.846 2.588 RESID 16 (K): HA 4.167 4.167 4.244 -0.077 RESID 16 (K): C 177.399 177.399 177.277 0.122 RESID 16 (K): CA 58.312 58.312 58.080 0.232 RESID 16 (K): CB 32.303 32.303 32.194 0.109 RESID 16 (K): H 8.591 8.591 8.646 -0.055 RESID 17 (N): N 115.939 115.939 117.196 -1.257 RESID 17 (N): HA 4.742 4.742 4.769 -0.027 RESID 17 (N): C 173.861 173.861 174.534 -0.673 RESID 17 (N): CA 53.245 53.245 53.716 -0.471 RESID 17 (N): CB 37.964 37.964 39.256 -1.292 RESID 17 (N): H 9.019 9.019 8.004 1.015 RESID 18 (F): N 122.971 122.971 120.761 2.210 RESID 18 (F): HA 4.249 4.249 4.453 -0.204 RESID 18 (F): C 174.716 174.716 174.508 0.208 RESID 18 (F): CA 57.809 57.809 57.275 0.534 RESID 18 (F): CB 41.528 41.528 41.245 0.283 RESID 18 (F): H 7.851 7.851 7.387 0.464 RESID 19 (D): N 126.991 126.991 127.949 -0.958 RESID 19 (D): HA 4.882 4.882 4.695 0.187 RESID 19 (D): C 176.264 176.264 176.223 0.041 RESID 19 (D): CA 51.600 51.600 53.647 -2.047 RESID 19 (D): CB 38.276 38.276 39.125 -0.849 RESID 19 (D): H 8.001 8.001 8.192 -0.191 RESID 20 (C): N 125.111 125.111 122.229 2.882 RESID 20 (C): HA 4.764 4.764 4.511 0.253 RESID 20 (C): C 176.853 176.853 176.402 0.451 RESID 20 (C): CA 57.204 57.204 61.152 -3.948 RESID 20 (C): CB 38.893 38.893 27.115 11.778 RESID 20 (C): H 8.487 8.487 8.312 0.175 RESID 21 (R): N 121.691 121.691 121.284 0.407 RESID 21 (R): HA 3.963 3.963 4.050 -0.087 RESID 21 (R): C 178.814 178.814 178.044 0.770 RESID 21 (R): CA 59.324 59.324 59.326 -0.002 RESID 21 (R): CB 28.789 28.789 29.610 -0.821 RESID 21 (R): H 8.632 8.632 8.445 0.187 RESID 22 (R): N 121.608 121.608 118.311 3.297 RESID 22 (R): HA 3.854 3.854 4.067 -0.213 RESID 22 (R): C 178.224 178.224 178.365 -0.141 RESID 22 (R): CA 58.746 58.746 59.438 -0.692 RESID 22 (R): CB 29.730 29.730 29.745 -0.015 RESID 22 (R): H 7.715 7.715 8.394 -0.679 RESID 23 (S): N 116.868 116.868 116.630 0.238 RESID 23 (S): HA 4.343 4.343 4.207 0.136 RESID 23 (S): C 176.057 176.057 176.507 -0.450 RESID 23 (S): CA 63.704 63.704 62.628 1.076 RESID 23 (S): CB 63.778 63.778 63.344 0.434 RESID 23 (S): H 7.396 7.396 8.172 -0.776 RESID 24 (L): N 122.517 122.517 123.534 -1.017 RESID 24 (L): HA 4.217 4.217 4.221 -0.004 RESID 24 (L): C 181.511 181.511 178.706 2.805 RESID 24 (L): CA 57.641 57.641 57.623 0.018 RESID 24 (L): CB 41.548 41.548 41.935 -0.387 RESID 24 (L): H 8.359 8.359 8.555 -0.196 RESID 25 (R): N 120.439 120.439 119.109 1.330 RESID 25 (R): HA 4.043 4.043 4.062 -0.019 RESID 25 (R): C 177.458 177.458 177.731 -0.273 RESID 25 (R): CA 58.463 58.463 58.680 -0.217 RESID 25 (R): CB 29.743 29.743 29.560 0.183 RESID 25 (R): H 8.055 8.055 8.348 -0.293 RESID 26 (N): N 116.132 116.132 115.919 0.213 RESID 26 (N): HA 4.699 4.699 4.719 -0.020 RESID 26 (N): C 175.704 175.704 175.515 0.189 RESID 26 (N): CA 52.841 52.841 53.267 -0.426 RESID 26 (N): CB 38.803 38.803 38.123 0.680 RESID 26 (N): H 8.145 8.145 7.810 0.335 RESID 27 (G): N 106.366 106.366 107.380 -1.014 RESID 27 (G): C 177.045 177.045 175.636 1.409 RESID 27 (G): CA 45.643 45.643 45.798 -0.155 RESID 27 (G): H 7.682 7.682 7.920 -0.238 RESID 28 (D): N 120.906 120.906 121.600 -0.694 RESID 28 (D): HA 4.346 4.346 4.456 -0.110 RESID 28 (D): C 177.885 177.885 177.927 -0.042 RESID 28 (D): CA 57.373 57.373 56.981 0.392 RESID 28 (D): CB 41.212 41.212 40.955 0.257 RESID 28 (D): H 8.422 8.422 8.852 -0.430 RESID 29 (C): N 112.883 112.883 114.518 -1.635 RESID 29 (C): HA 4.223 4.223 4.493 -0.270 RESID 29 (C): C 174.539 174.539 175.762 -1.223 RESID 29 (C): CA 54.702 54.702 59.805 -5.103 RESID 29 (C): CB 33.480 33.480 26.539 6.941 RESID 29 (C): H 8.230 8.230 8.485 -0.255 RESID 30 (D): N 115.191 115.191 117.791 -2.600 RESID 30 (D): HA 4.905 4.905 4.810 0.095 RESID 30 (D): C 174.245 174.245 175.207 -0.962 RESID 30 (D): CA 52.794 52.794 54.486 -1.692 RESID 30 (D): CB 42.028 42.028 41.018 1.010 RESID 30 (D): H 7.303 7.303 8.026 -0.723 RESID 31 (N): N 119.001 119.001 119.195 -0.194 RESID 31 (N): HA 4.826 4.826 4.819 0.007 RESID 31 (N): C 176.706 176.706 175.992 0.714 RESID 31 (N): CA 51.456 51.456 52.371 -0.915 RESID 31 (N): CB 39.474 39.474 39.773 -0.299 RESID 31 (N): H 7.137 7.137 7.588 -0.451 RESID 32 (D): N 128.541 128.541 127.321 1.220 RESID 32 (D): HA 4.350 4.350 4.340 0.010 RESID 32 (D): C 177.752 177.752 176.890 0.862 RESID 32 (D): CA 57.559 57.559 56.812 0.747 RESID 32 (D): CB 40.323 40.323 41.006 -0.683 RESID 32 (D): H 9.301 9.301 9.010 0.291 RESID 33 (D): N 117.374 117.374 117.930 -0.556 RESID 33 (D): HA 4.591 4.591 4.495 0.096 RESID 33 (D): C 177.369 177.369 177.479 -0.110 RESID 33 (D): CA 56.029 56.029 56.052 -0.023 RESID 33 (D): CB 40.487 40.487 41.266 -0.779 RESID 33 (D): H 8.350 8.350 8.130 0.220 RESID 34 (K): N 116.891 116.891 117.372 -0.481 RESID 34 (K): HA 4.817 4.817 4.547 0.270 RESID 34 (K): C 175.969 175.969 178.094 -2.125 RESID 34 (K): CA 54.197 54.197 56.026 -1.829 RESID 34 (K): CB 33.697 33.697 33.215 0.482 RESID 34 (K): H 7.923 7.923 7.834 0.089 RESID 35 (L): N 121.373 121.373 122.456 -1.083 RESID 35 (L): HA 4.120 4.120 4.134 -0.014 RESID 35 (L): C 179.683 179.683 178.318 1.365 RESID 35 (L): CA 58.767 58.767 58.915 -0.148 RESID 35 (L): CB 42.354 42.354 41.703 0.651 RESID 35 (L): H 7.205 7.205 8.311 -1.106 RESID 36 (L): N 119.471 119.471 119.117 0.354 RESID 36 (L): HA 4.025 4.025 3.963 0.062 RESID 36 (L): C 179.890 179.890 178.256 1.634 RESID 36 (L): CA 57.683 57.683 58.323 -0.640 RESID 36 (L): CB 40.586 40.586 41.867 -1.281 RESID 36 (L): H 8.348 8.348 8.040 0.308 RESID 37 (E): N 120.392 120.392 119.359 1.033 RESID 37 (E): HA 4.061 4.061 4.073 -0.012 RESID 37 (E): C 179.035 179.035 179.125 -0.090 RESID 37 (E): CA 59.318 59.318 59.699 -0.381 RESID 37 (E): CB 29.679 29.679 29.471 0.208 RESID 37 (E): H 8.097 8.097 8.232 -0.135 RESID 38 (M): N 118.342 118.342 118.690 -0.348 RESID 38 (M): HA 4.445 4.445 4.340 0.105 RESID 38 (M): C 179.256 179.256 179.459 -0.203 RESID 38 (M): CA 56.610 56.610 57.256 -0.646 RESID 38 (M): CB 34.840 34.840 31.739 3.101 RESID 38 (M): H 9.155 9.155 8.820 0.335 RESID 39 (G): N 106.622 106.622 106.555 0.067 RESID 39 (G): C 173.758 173.758 175.357 -1.599 RESID 39 (G): CA 46.432 46.432 47.126 -0.694 RESID 39 (G): H 8.440 8.440 8.466 -0.026 RESID 40 (Y): N 118.149 118.149 120.390 -2.241 RESID 40 (Y): HA 4.346 4.346 4.256 0.090 RESID 40 (Y): C 177.030 177.030 175.975 1.055 RESID 40 (Y): CA 59.352 59.352 60.720 -1.368 RESID 40 (Y): CB 38.824 38.824 39.468 -0.644 RESID 40 (Y): H 7.273 7.273 7.583 -0.310 RESID 41 (Y): N 114.236 114.236 113.981 0.255 RESID 41 (Y): HA 4.264 4.264 4.297 -0.033 RESID 41 (Y): C 176.735 176.735 175.423 1.312 RESID 41 (Y): CA 60.472 60.472 61.301 -0.829 RESID 41 (Y): CB 40.328 40.328 39.232 1.096 RESID 41 (Y): H 8.406 8.406 8.393 0.013 RESID 42 (C): N 114.860 114.860 115.582 -0.722 RESID 42 (C): HA 5.867 5.867 4.908 0.959 RESID 42 (C): CA 52.180 52.180 56.386 -4.206 RESID 42 (C): CB 42.060 42.060 26.837 15.223 RESID 42 (C): H 8.263 8.263 7.921 0.342 RESID 43 (P): HA 4.110 4.110 4.323 -0.213 RESID 43 (P): C 178.696 178.696 177.821 0.875 RESID 43 (P): CA 65.933 65.933 65.674 0.259 RESID 43 (P): CB 30.667 30.667 32.319 -1.652 RESID 44 (V): N 119.320 119.320 117.590 1.730 RESID 44 (V): HA 3.950 3.950 4.148 -0.198 RESID 44 (V): C 181.231 181.231 178.290 2.941 RESID 44 (V): CA 65.088 65.088 65.689 -0.601 RESID 44 (V): CB 31.012 31.012 31.293 -0.281 RESID 44 (V): H 7.765 7.765 8.302 -0.537 RESID 45 (T): N 123.436 123.436 116.138 7.298 RESID 45 (T): HA 3.932 3.932 4.033 -0.101 RESID 45 (T): C 176.057 176.057 174.865 1.192 RESID 45 (T): CA 68.006 68.006 65.337 2.669 RESID 45 (T): CB 68.067 68.067 68.326 -0.259 RESID 45 (T): H 9.493 9.493 7.923 1.570 RESID 46 (C): N 111.562 111.562 117.626 -6.064 RESID 46 (C): HA 4.704 4.704 4.257 0.447 RESID 46 (C): C 174.893 174.893 175.067 -0.174 RESID 46 (C): CA 51.191 51.191 58.319 -7.128 RESID 46 (C): CB 33.122 33.122 26.287 6.835 RESID 46 (C): H 8.217 8.217 7.574 0.643 RESID 47 (G): N 108.271 108.271 107.561 0.710 RESID 47 (G): C 175.247 175.247 174.804 0.443 RESID 47 (G): CA 46.221 46.221 45.461 0.760 RESID 47 (G): H 7.634 7.634 7.463 0.171 RESID 48 (F): N 119.119 119.119 116.668 2.451 RESID 48 (F): HA 4.711 4.711 4.855 -0.144 RESID 48 (F): C 175.748 175.748 176.184 -0.436 RESID 48 (F): CA 55.736 55.736 56.672 -0.936 RESID 48 (F): CB 37.919 37.919 40.171 -2.252 RESID 48 (F): H 8.782 8.782 8.551 0.231 RESID 49 (C): N 113.564 113.564 117.008 -3.444 RESID 49 (C): HA 4.809 4.809 4.821 -0.012 RESID 49 (C): C 171.710 171.710 173.106 -1.396 RESID 49 (C): CA 53.634 53.634 57.955 -4.321 RESID 49 (C): CB 45.018 45.018 30.545 14.473 RESID 49 (C): H 7.766 7.766 7.861 -0.095 RESID 50 (E): N 121.996 121.996 121.629 0.367 RESID 50 (E): HA 4.783 4.783 4.834 -0.051 RESID 50 (E): CA 52.381 52.381 54.080 -1.698 RESID 50 (E): CB 30.194 30.194 30.898 -0.704 RESID 50 (E): H 8.507 8.507 8.710 -0.203 N HA C CA CB H RESID 3 (I): -2.004 0.160 -1.012 -1.212 0.068 -0.356 RESID 4 (R): 4.300 0.176 -1.331 -2.249 1.033 0.164 RESID 5 (T): 0.855 -0.001 -0.358 -0.901 1.272 0.833 RESID 6 (A): 1.809 0.134 0.467 -0.840 -0.155 0.915 RESID 7 (A): 2.044 -0.076 0.341 0.385 -0.296 0.627 RESID 8 (D): -5.549 -0.159 -0.396 -0.536 -1.001 -0.651 RESID 9 (M): 2.494 -0.132 -0.172 0.294 0.450 0.320 RESID 10 (E): 1.622 0.043 -0.097 -0.908 -0.196 -0.006 RESID 11 (H): -1.248 -0.041 -0.688 -0.572 -1.904 0.630 RESID 12 (C): 0.176 -0.283 -1.018 -3.164 11.641 0.076 RESID 13 (A): 2.143 -0.149 0.145 0.553 -0.319 -0.490 RESID 14 (D): 1.291 0.427 1.733 0.796 -0.659 0.193 RESID 15 (E): 4.987 0.058 -0.033 -0.493 -1.229 0.945 RESID 16 (K): 2.588 -0.077 0.122 0.232 0.109 -0.055 RESID 17 (N): -1.257 -0.027 -0.673 -0.471 -1.292 1.015 RESID 18 (F): 2.210 -0.204 0.208 0.534 0.283 0.464 RESID 19 (D): -0.958 0.187 0.041 -2.047 -0.849 -0.191 RESID 20 (C): 2.882 0.253 0.451 -3.948 11.778 0.175 RESID 21 (R): 0.407 -0.087 0.770 -0.002 -0.821 0.187 RESID 22 (R): 3.297 -0.213 -0.141 -0.692 -0.015 -0.679 RESID 23 (S): 0.238 0.136 -0.450 1.076 0.434 -0.776 RESID 24 (L): -1.017 -0.004 2.805 0.018 -0.387 -0.196 RESID 25 (R): 1.330 -0.019 -0.273 -0.217 0.183 -0.293 RESID 26 (N): 0.213 -0.020 0.189 -0.426 0.680 0.335 RESID 27 (G): -1.014 ----- 1.409 -0.155 ----- -0.238 RESID 28 (D): -0.694 -0.110 -0.042 0.392 0.257 -0.430 RESID 29 (C): -1.635 -0.270 -1.223 -5.103 6.941 -0.255 RESID 30 (D): -2.600 0.095 -0.962 -1.692 1.010 -0.723 RESID 31 (N): -0.194 0.007 0.714 -0.915 -0.299 -0.451 RESID 32 (D): 1.220 0.010 0.862 0.747 -0.683 0.291 RESID 33 (D): -0.556 0.096 -0.110 -0.023 -0.779 0.220 RESID 34 (K): -0.481 0.270 -2.125 -1.829 0.482 0.089 RESID 35 (L): -1.083 -0.014 1.365 -0.148 0.651 -1.106 RESID 36 (L): 0.354 0.062 1.634 -0.640 -1.281 0.308 RESID 37 (E): 1.033 -0.012 -0.090 -0.381 0.208 -0.135 RESID 38 (M): -0.348 0.105 -0.203 -0.646 3.101 0.335 RESID 39 (G): 0.067 ----- -1.599 -0.694 ----- -0.026 RESID 40 (Y): -2.241 0.090 1.055 -1.368 -0.644 -0.310 RESID 41 (Y): 0.255 -0.033 1.312 -0.829 1.096 0.013 RESID 42 (C): -0.722 0.959 ----- -4.206 15.223 0.342 RESID 43 (P): ----- -0.213 0.875 0.259 -1.652 ----- RESID 44 (V): 1.730 -0.198 2.941 -0.601 -0.281 -0.537 RESID 45 (T): 7.298 -0.101 1.192 2.669 -0.259 1.570 RESID 46 (C): -6.064 0.447 -0.174 -7.128 6.835 0.643 RESID 47 (G): 0.710 ----- 0.443 0.760 ----- 0.171 RESID 48 (F): 2.451 -0.144 -0.436 -0.936 -2.252 0.231 RESID 49 (C): -3.444 -0.012 -1.396 -4.321 14.473 -0.095 RESID 50 (E): 0.367 -0.051 ----- -1.698 -0.704 -0.203 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 48 Average Difference: -0.346 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 52 Average Difference: -0.044 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 47 Average Difference: -0.101 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.917 ppm Count: 49 Average Difference: 0.879 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 4.295 ppm Count: 46 Average Difference: -1.301 +/- 4.138 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 48 Average Difference: -0.070 +/- 0.525 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.226 -0.387 RESID 2 (D): HA 4.685 4.685 4.854 -0.169 RESID 2 (D): C 175.735 175.735 177.856 -2.121 RESID 2 (D): CA 53.965 53.965 53.733 0.232 RESID 2 (D): CB 41.031 41.031 41.534 -0.503 RESID 2 (D): H 8.735 8.735 8.343 0.392 RESID 3 (I): N 121.374 121.374 122.686 -1.312 RESID 3 (I): HA 4.109 4.109 3.881 0.228 RESID 3 (I): C 176.131 176.131 176.666 -0.535 RESID 3 (I): CA 60.961 60.961 62.552 -1.591 RESID 3 (I): CB 38.238 38.238 37.940 0.298 RESID 3 (I): H 8.204 8.204 8.426 -0.222 RESID 4 (R): N 124.665 124.665 119.508 5.157 RESID 4 (R): HA 4.361 4.361 4.241 0.120 RESID 4 (R): C 176.279 176.279 177.800 -1.521 RESID 4 (R): CA 55.740 55.740 57.310 -1.571 RESID 4 (R): CB 30.577 30.577 29.334 1.243 RESID 4 (R): H 8.378 8.378 8.070 0.308 RESID 5 (T): N 114.675 114.675 115.374 -0.699 RESID 5 (T): HA 4.340 4.340 4.141 0.199 RESID 5 (T): C 174.362 174.362 174.756 -0.394 RESID 5 (T): CA 61.127 61.127 63.537 -2.410 RESID 5 (T): CB 69.840 69.840 68.638 1.202 RESID 5 (T): H 8.200 8.200 7.509 0.691 RESID 6 (A): N 125.610 125.610 122.505 3.105 RESID 6 (A): HA 4.249 4.249 4.307 -0.058 RESID 6 (A): C 177.708 177.708 177.485 0.223 RESID 6 (A): CA 52.596 52.596 52.657 -0.061 RESID 6 (A): CB 18.902 18.902 18.998 -0.097 RESID 6 (A): H 8.308 8.308 7.445 0.863 RESID 7 (A): N 122.285 122.285 122.235 0.050 RESID 7 (A): HA 4.214 4.214 4.315 -0.101 RESID 7 (A): C 177.679 177.679 177.087 0.592 RESID 7 (A): CA 52.554 52.554 51.487 1.067 RESID 7 (A): CB 18.895 18.895 19.489 -0.594 RESID 7 (A): H 8.158 8.158 7.478 0.680 RESID 8 (D): N 118.260 118.260 121.205 -2.945 RESID 8 (D): HA 4.565 4.565 4.657 -0.092 RESID 8 (D): C 176.337 176.337 176.823 -0.486 RESID 8 (D): CA 53.840 53.840 54.975 -1.135 RESID 8 (D): CB 40.532 40.532 40.779 -0.247 RESID 8 (D): H 8.143 8.143 8.657 -0.514 RESID 9 (M): N 120.030 120.030 116.876 3.154 RESID 9 (M): HA 4.394 4.394 4.514 -0.120 RESID 9 (M): C 176.396 176.396 176.375 0.021 RESID 9 (M): CA 55.336 55.336 55.363 -0.027 RESID 9 (M): CB 32.471 32.471 31.309 1.161 RESID 9 (M): H 8.141 8.141 8.128 0.013 RESID 10 (E): N 120.623 120.623 118.997 1.626 RESID 10 (E): HA 4.154 4.154 4.052 0.102 RESID 10 (E): C 176.190 176.190 176.037 0.153 RESID 10 (E): CA 56.674 56.674 57.266 -0.592 RESID 10 (E): CB 29.607 29.607 29.698 -0.091 RESID 10 (E): H 8.292 8.292 8.142 0.150 RESID 11 (H): N 117.798 117.798 118.973 -1.175 RESID 11 (H): HA 4.674 4.674 4.664 0.010 RESID 11 (H): C 173.434 173.434 174.389 -0.955 RESID 11 (H): CA 54.260 54.260 56.490 -2.231 RESID 11 (H): CB 28.816 28.816 30.063 -1.247 RESID 11 (H): H 8.230 8.230 7.559 0.671 RESID 12 (C): N 123.037 123.037 124.187 -1.150 RESID 12 (C): HA 4.480 4.480 4.727 -0.247 RESID 12 (C): C 171.960 171.960 172.848 -0.888 RESID 12 (C): CA 55.284 55.284 58.301 -3.017 RESID 12 (C): CB 41.280 41.280 29.425 11.855 RESID 12 (C): H 8.568 8.568 8.422 0.146 RESID 13 (A): N 126.606 126.606 124.983 1.623 RESID 13 (A): HA 4.423 4.423 4.580 -0.157 RESID 13 (A): C 175.866 175.866 176.089 -0.223 RESID 13 (A): CA 51.636 51.636 51.116 0.520 RESID 13 (A): CB 21.355 21.355 21.297 0.057 RESID 13 (A): H 7.778 7.778 8.278 -0.500 RESID 14 (D): N 121.969 121.969 121.714 0.255 RESID 14 (D): HA 4.923 4.923 4.593 0.330 RESID 14 (D): C 177.310 177.310 176.419 0.891 RESID 14 (D): CA 53.827 53.827 53.953 -0.126 RESID 14 (D): CB 40.869 40.869 41.291 -0.422 RESID 14 (D): H 8.604 8.604 8.505 0.099 RESID 15 (E): N 125.948 125.948 123.195 2.753 RESID 15 (E): HA 4.314 4.314 4.170 0.144 RESID 15 (E): C 177.531 177.531 176.964 0.567 RESID 15 (E): CA 56.341 56.341 57.478 -1.137 RESID 15 (E): CB 29.836 29.836 30.856 -1.020 RESID 15 (E): H 9.520 9.520 8.632 0.888 RESID 16 (K): N 126.434 126.434 122.819 3.615 RESID 16 (K): HA 4.167 4.167 4.258 -0.091 RESID 16 (K): C 177.399 177.399 177.253 0.146 RESID 16 (K): CA 58.312 58.312 58.025 0.287 RESID 16 (K): CB 32.303 32.303 32.420 -0.117 RESID 16 (K): H 8.591 8.591 8.662 -0.071 RESID 17 (N): N 115.939 115.939 117.193 -1.254 RESID 17 (N): HA 4.742 4.742 4.791 -0.049 RESID 17 (N): C 173.861 173.861 174.264 -0.403 RESID 17 (N): CA 53.245 53.245 53.596 -0.351 RESID 17 (N): CB 37.964 37.964 39.322 -1.358 RESID 17 (N): H 9.019 9.019 7.936 1.083 RESID 18 (F): N 122.971 122.971 119.979 2.992 RESID 18 (F): HA 4.249 4.249 4.483 -0.234 RESID 18 (F): C 174.716 174.716 174.461 0.255 RESID 18 (F): CA 57.809 57.809 57.425 0.384 RESID 18 (F): CB 41.528 41.528 41.545 -0.017 RESID 18 (F): H 7.851 7.851 7.654 0.197 RESID 19 (D): N 126.991 126.991 127.864 -0.873 RESID 19 (D): HA 4.882 4.882 4.695 0.187 RESID 19 (D): C 176.264 176.264 176.250 0.014 RESID 19 (D): CA 51.600 51.600 53.531 -1.931 RESID 19 (D): CB 38.276 38.276 39.131 -0.855 RESID 19 (D): H 8.001 8.001 8.146 -0.145 RESID 20 (C): N 125.111 125.111 122.384 2.727 RESID 20 (C): HA 4.764 4.764 4.500 0.264 RESID 20 (C): C 176.853 176.853 176.456 0.397 RESID 20 (C): CA 57.204 57.204 61.218 -4.014 RESID 20 (C): CB 38.893 38.893 27.102 11.791 RESID 20 (C): H 8.487 8.487 8.299 0.188 RESID 21 (R): N 121.691 121.691 121.035 0.656 RESID 21 (R): HA 3.963 3.963 4.057 -0.094 RESID 21 (R): C 178.814 178.814 178.069 0.745 RESID 21 (R): CA 59.324 59.324 59.447 -0.123 RESID 21 (R): CB 28.789 28.789 29.705 -0.916 RESID 21 (R): H 8.632 8.632 8.463 0.169 RESID 22 (R): N 121.608 121.608 118.562 3.046 RESID 22 (R): HA 3.854 3.854 4.080 -0.226 RESID 22 (R): C 178.224 178.224 178.411 -0.187 RESID 22 (R): CA 58.746 58.746 59.520 -0.774 RESID 22 (R): CB 29.730 29.730 29.816 -0.086 RESID 22 (R): H 7.715 7.715 8.359 -0.644 RESID 23 (S): N 116.868 116.868 116.525 0.343 RESID 23 (S): HA 4.343 4.343 4.234 0.109 RESID 23 (S): C 176.057 176.057 176.559 -0.502 RESID 23 (S): CA 63.704 63.704 62.863 0.841 RESID 23 (S): CB 63.778 63.778 63.338 0.440 RESID 23 (S): H 7.396 7.396 8.220 -0.824 RESID 24 (L): N 122.517 122.517 123.567 -1.050 RESID 24 (L): HA 4.217 4.217 4.241 -0.024 RESID 24 (L): C 181.511 181.511 178.735 2.776 RESID 24 (L): CA 57.641 57.641 57.709 -0.069 RESID 24 (L): CB 41.548 41.548 41.934 -0.387 RESID 24 (L): H 8.359 8.359 8.687 -0.328 RESID 25 (R): N 120.439 120.439 119.048 1.391 RESID 25 (R): HA 4.043 4.043 4.056 -0.013 RESID 25 (R): C 177.458 177.458 177.789 -0.331 RESID 25 (R): CA 58.463 58.463 58.714 -0.251 RESID 25 (R): CB 29.743 29.743 29.570 0.173 RESID 25 (R): H 8.055 8.055 8.293 -0.238 RESID 26 (N): N 116.132 116.132 115.908 0.224 RESID 26 (N): HA 4.699 4.699 4.720 -0.021 RESID 26 (N): C 175.704 175.704 175.516 0.188 RESID 26 (N): CA 52.841 52.841 53.226 -0.385 RESID 26 (N): CB 38.803 38.803 38.128 0.675 RESID 26 (N): H 8.145 8.145 7.840 0.305 RESID 27 (G): N 106.366 106.366 107.369 -1.003 RESID 27 (G): C 177.045 177.045 175.599 1.446 RESID 27 (G): CA 45.643 45.643 45.804 -0.161 RESID 27 (G): H 7.682 7.682 7.951 -0.269 RESID 28 (D): N 120.906 120.906 121.593 -0.687 RESID 28 (D): HA 4.346 4.346 4.482 -0.136 RESID 28 (D): C 177.885 177.885 177.893 -0.008 RESID 28 (D): CA 57.373 57.373 56.910 0.463 RESID 28 (D): CB 41.212 41.212 40.996 0.216 RESID 28 (D): H 8.422 8.422 8.914 -0.492 RESID 29 (C): N 112.883 112.883 114.717 -1.834 RESID 29 (C): HA 4.223 4.223 4.537 -0.314 RESID 29 (C): C 174.539 174.539 175.681 -1.142 RESID 29 (C): CA 54.702 54.702 59.913 -5.211 RESID 29 (C): CB 33.480 33.480 26.625 6.855 RESID 29 (C): H 8.230 8.230 8.497 -0.267 RESID 30 (D): N 115.191 115.191 117.686 -2.495 RESID 30 (D): HA 4.905 4.905 4.763 0.142 RESID 30 (D): C 174.245 174.245 175.081 -0.836 RESID 30 (D): CA 52.794 52.794 54.183 -1.389 RESID 30 (D): CB 42.028 42.028 40.968 1.060 RESID 30 (D): H 7.303 7.303 7.962 -0.659 RESID 31 (N): N 119.001 119.001 119.692 -0.691 RESID 31 (N): HA 4.826 4.826 4.857 -0.031 RESID 31 (N): C 176.706 176.706 175.369 1.337 RESID 31 (N): CA 51.456 51.456 52.283 -0.827 RESID 31 (N): CB 39.474 39.474 39.774 -0.300 RESID 31 (N): H 7.137 7.137 7.693 -0.556 RESID 32 (D): N 128.541 128.541 126.330 2.211 RESID 32 (D): HA 4.350 4.350 4.313 0.037 RESID 32 (D): C 177.752 177.752 177.172 0.580 RESID 32 (D): CA 57.559 57.559 57.311 0.248 RESID 32 (D): CB 40.323 40.323 40.689 -0.366 RESID 32 (D): H 9.301 9.301 8.950 0.351 RESID 33 (D): N 117.374 117.374 117.977 -0.603 RESID 33 (D): HA 4.591 4.591 4.503 0.088 RESID 33 (D): C 177.369 177.369 177.252 0.117 RESID 33 (D): CA 56.029 56.029 56.000 0.029 RESID 33 (D): CB 40.487 40.487 41.199 -0.712 RESID 33 (D): H 8.350 8.350 8.096 0.254 RESID 34 (K): N 116.891 116.891 117.599 -0.708 RESID 34 (K): HA 4.817 4.817 4.523 0.294 RESID 34 (K): C 175.969 175.969 178.071 -2.102 RESID 34 (K): CA 54.197 54.197 55.977 -1.780 RESID 34 (K): CB 33.697 33.697 33.180 0.517 RESID 34 (K): H 7.923 7.923 7.739 0.184 RESID 35 (L): N 121.373 121.373 122.390 -1.017 RESID 35 (L): HA 4.120 4.120 3.986 0.134 RESID 35 (L): C 179.683 179.683 178.176 1.507 RESID 35 (L): CA 58.767 58.767 58.838 -0.071 RESID 35 (L): CB 42.354 42.354 41.672 0.682 RESID 35 (L): H 7.205 7.205 8.366 -1.161 RESID 36 (L): N 119.471 119.471 118.873 0.598 RESID 36 (L): HA 4.025 4.025 3.838 0.187 RESID 36 (L): C 179.890 179.890 178.188 1.702 RESID 36 (L): CA 57.683 57.683 58.153 -0.470 RESID 36 (L): CB 40.586 40.586 41.783 -1.198 RESID 36 (L): H 8.348 8.348 8.113 0.235 RESID 37 (E): N 120.392 120.392 119.311 1.081 RESID 37 (E): HA 4.061 4.061 4.019 0.042 RESID 37 (E): C 179.035 179.035 179.096 -0.061 RESID 37 (E): CA 59.318 59.318 59.685 -0.367 RESID 37 (E): CB 29.679 29.679 29.422 0.257 RESID 37 (E): H 8.097 8.097 8.198 -0.101 RESID 38 (M): N 118.342 118.342 118.401 -0.059 RESID 38 (M): HA 4.445 4.445 4.411 0.034 RESID 38 (M): C 179.256 179.256 179.444 -0.188 RESID 38 (M): CA 56.610 56.610 57.228 -0.618 RESID 38 (M): CB 34.840 34.840 31.840 3.000 RESID 38 (M): H 9.155 9.155 8.647 0.508 RESID 39 (G): N 106.622 106.622 106.431 0.191 RESID 39 (G): C 173.758 173.758 175.314 -1.556 RESID 39 (G): CA 46.432 46.432 46.967 -0.535 RESID 39 (G): H 8.440 8.440 8.185 0.255 RESID 40 (Y): N 118.149 118.149 120.853 -2.704 RESID 40 (Y): HA 4.346 4.346 4.376 -0.030 RESID 40 (Y): C 177.030 177.030 176.013 1.017 RESID 40 (Y): CA 59.352 59.352 59.931 -0.579 RESID 40 (Y): CB 38.824 38.824 39.376 -0.552 RESID 40 (Y): H 7.273 7.273 7.576 -0.303 RESID 41 (Y): N 114.236 114.236 113.976 0.260 RESID 41 (Y): HA 4.264 4.264 4.273 -0.009 RESID 41 (Y): C 176.735 176.735 175.565 1.170 RESID 41 (Y): CA 60.472 60.472 61.465 -0.993 RESID 41 (Y): CB 40.328 40.328 39.081 1.246 RESID 41 (Y): H 8.406 8.406 8.409 -0.003 RESID 42 (C): N 114.860 114.860 115.729 -0.869 RESID 42 (C): HA 5.867 5.867 5.106 0.761 RESID 42 (C): CA 52.180 52.180 56.128 -3.948 RESID 42 (C): CB 42.060 42.060 27.151 14.909 RESID 42 (C): H 8.263 8.263 7.791 0.472 RESID 43 (P): HA 4.110 4.110 4.579 -0.469 RESID 43 (P): C 178.696 178.696 178.186 0.510 RESID 43 (P): CA 65.933 65.933 65.772 0.161 RESID 43 (P): CB 30.667 30.667 32.447 -1.780 RESID 44 (V): N 119.320 119.320 119.223 0.097 RESID 44 (V): HA 3.950 3.950 4.049 -0.099 RESID 44 (V): C 181.231 181.231 178.211 3.020 RESID 44 (V): CA 65.088 65.088 65.340 -0.252 RESID 44 (V): CB 31.012 31.012 31.909 -0.897 RESID 44 (V): H 7.765 7.765 7.660 0.105 RESID 45 (T): N 123.436 123.436 115.455 7.981 RESID 45 (T): HA 3.932 3.932 3.983 -0.051 RESID 45 (T): C 176.057 176.057 175.467 0.590 RESID 45 (T): CA 68.006 68.006 65.817 2.189 RESID 45 (T): CB 68.067 68.067 68.825 -0.758 RESID 45 (T): H 9.493 9.493 8.464 1.029 RESID 46 (C): N 111.562 111.562 117.125 -5.563 RESID 46 (C): HA 4.704 4.704 4.358 0.346 RESID 46 (C): C 174.893 174.893 175.278 -0.385 RESID 46 (C): CA 51.191 51.191 58.879 -7.688 RESID 46 (C): CB 33.122 33.122 27.273 5.849 RESID 46 (C): H 8.217 8.217 7.761 0.456 RESID 47 (G): N 108.271 108.271 107.566 0.705 RESID 47 (G): C 175.247 175.247 174.445 0.802 RESID 47 (G): CA 46.221 46.221 45.045 1.175 RESID 47 (G): H 7.634 7.634 7.144 0.490 RESID 48 (F): N 119.119 119.119 117.087 2.032 RESID 48 (F): HA 4.711 4.711 4.791 -0.080 RESID 48 (F): C 175.748 175.748 176.139 -0.391 RESID 48 (F): CA 55.736 55.736 57.893 -2.157 RESID 48 (F): CB 37.919 37.919 40.288 -2.369 RESID 48 (F): H 8.782 8.782 8.479 0.303 RESID 49 (C): N 113.564 113.564 117.162 -3.598 RESID 49 (C): HA 4.809 4.809 4.802 0.007 RESID 49 (C): C 171.710 171.710 172.973 -1.263 RESID 49 (C): CA 53.634 53.634 57.822 -4.188 RESID 49 (C): CB 45.018 45.018 30.669 14.349 RESID 49 (C): H 7.766 7.766 7.770 -0.004 RESID 50 (E): N 121.996 121.996 121.413 0.583 RESID 50 (E): HA 4.783 4.783 4.830 -0.047 RESID 50 (E): CA 52.381 52.381 53.674 -1.293 RESID 50 (E): CB 30.194 30.194 30.174 0.020 RESID 50 (E): H 8.507 8.507 8.701 -0.194 N HA C CA CB H RESID 3 (I): -1.312 0.228 -0.535 -1.591 0.298 -0.222 RESID 4 (R): 5.157 0.120 -1.521 -1.571 1.243 0.308 RESID 5 (T): -0.699 0.199 -0.394 -2.410 1.202 0.691 RESID 6 (A): 3.105 -0.058 0.223 -0.061 -0.097 0.863 RESID 7 (A): 0.050 -0.101 0.592 1.067 -0.594 0.680 RESID 8 (D): -2.945 -0.092 -0.486 -1.135 -0.247 -0.514 RESID 9 (M): 3.154 -0.120 0.021 -0.027 1.161 0.013 RESID 10 (E): 1.626 0.102 0.153 -0.592 -0.091 0.150 RESID 11 (H): -1.175 0.010 -0.955 -2.231 -1.247 0.671 RESID 12 (C): -1.150 -0.247 -0.888 -3.017 11.855 0.146 RESID 13 (A): 1.623 -0.157 -0.223 0.520 0.057 -0.500 RESID 14 (D): 0.255 0.330 0.891 -0.126 -0.422 0.099 RESID 15 (E): 2.753 0.144 0.567 -1.137 -1.020 0.888 RESID 16 (K): 3.615 -0.091 0.146 0.287 -0.117 -0.071 RESID 17 (N): -1.254 -0.049 -0.403 -0.351 -1.358 1.083 RESID 18 (F): 2.992 -0.234 0.255 0.384 -0.017 0.197 RESID 19 (D): -0.873 0.187 0.014 -1.931 -0.855 -0.145 RESID 20 (C): 2.727 0.264 0.397 -4.014 11.791 0.188 RESID 21 (R): 0.656 -0.094 0.745 -0.123 -0.916 0.169 RESID 22 (R): 3.046 -0.226 -0.187 -0.774 -0.086 -0.644 RESID 23 (S): 0.343 0.109 -0.502 0.841 0.440 -0.824 RESID 24 (L): -1.050 -0.024 2.776 -0.069 -0.387 -0.328 RESID 25 (R): 1.391 -0.013 -0.331 -0.251 0.173 -0.238 RESID 26 (N): 0.224 -0.021 0.188 -0.385 0.675 0.305 RESID 27 (G): -1.003 ----- 1.446 -0.161 ----- -0.269 RESID 28 (D): -0.687 -0.136 -0.008 0.463 0.216 -0.492 RESID 29 (C): -1.834 -0.314 -1.142 -5.211 6.855 -0.267 RESID 30 (D): -2.495 0.142 -0.836 -1.389 1.060 -0.659 RESID 31 (N): -0.691 -0.031 1.337 -0.827 -0.300 -0.556 RESID 32 (D): 2.211 0.037 0.580 0.248 -0.366 0.351 RESID 33 (D): -0.603 0.088 0.117 0.029 -0.712 0.254 RESID 34 (K): -0.708 0.294 -2.102 -1.780 0.517 0.184 RESID 35 (L): -1.017 0.134 1.507 -0.071 0.682 -1.161 RESID 36 (L): 0.598 0.187 1.702 -0.470 -1.198 0.235 RESID 37 (E): 1.081 0.042 -0.061 -0.367 0.257 -0.101 RESID 38 (M): -0.059 0.034 -0.188 -0.618 3.000 0.508 RESID 39 (G): 0.191 ----- -1.556 -0.535 ----- 0.255 RESID 40 (Y): -2.704 -0.030 1.017 -0.579 -0.552 -0.303 RESID 41 (Y): 0.260 -0.009 1.170 -0.993 1.246 -0.003 RESID 42 (C): -0.869 0.761 ----- -3.948 14.909 0.472 RESID 43 (P): ----- -0.469 0.510 0.161 -1.780 ----- RESID 44 (V): 0.097 -0.099 3.020 -0.252 -0.897 0.105 RESID 45 (T): 7.981 -0.051 0.590 2.189 -0.758 1.029 RESID 46 (C): -5.563 0.346 -0.385 -7.688 5.849 0.456 RESID 47 (G): 0.705 ----- 0.802 1.175 ----- 0.490 RESID 48 (F): 2.032 -0.080 -0.391 -2.157 -2.369 0.303 RESID 49 (C): -3.598 0.007 -1.263 -4.188 14.349 -0.004 RESID 50 (E): 0.583 -0.047 ----- -1.293 0.020 -0.194 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 48 Average Difference: -0.329 +/- 2.320 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 52 Average Difference: -0.046 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 47 Average Difference: -0.091 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.977 ppm Count: 49 Average Difference: 0.954 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 4.238 ppm Count: 46 Average Difference: -1.325 +/- 4.070 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 48 Average Difference: -0.083 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.284 -0.445 RESID 2 (D): HA 4.685 4.685 4.736 -0.051 RESID 2 (D): C 175.735 175.735 177.530 -1.795 RESID 2 (D): CA 53.965 53.965 53.273 0.692 RESID 2 (D): CB 41.031 41.031 41.980 -0.949 RESID 2 (D): H 8.735 8.735 8.395 0.340 RESID 3 (I): N 121.374 121.374 122.752 -1.378 RESID 3 (I): HA 4.109 4.109 3.908 0.201 RESID 3 (I): C 176.131 176.131 176.488 -0.357 RESID 3 (I): CA 60.961 60.961 62.444 -1.483 RESID 3 (I): CB 38.238 38.238 37.964 0.274 RESID 3 (I): H 8.204 8.204 8.384 -0.180 RESID 4 (R): N 124.665 124.665 119.988 4.677 RESID 4 (R): HA 4.361 4.361 4.272 0.089 RESID 4 (R): C 176.279 176.279 178.104 -1.825 RESID 4 (R): CA 55.740 55.740 57.046 -1.306 RESID 4 (R): CB 30.577 30.577 28.786 1.791 RESID 4 (R): H 8.378 8.378 8.192 0.186 RESID 5 (T): N 114.675 114.675 115.763 -1.088 RESID 5 (T): HA 4.340 4.340 4.276 0.064 RESID 5 (T): C 174.362 174.362 174.785 -0.423 RESID 5 (T): CA 61.127 61.127 63.074 -1.947 RESID 5 (T): CB 69.840 69.840 68.653 1.187 RESID 5 (T): H 8.200 8.200 7.419 0.781 RESID 6 (A): N 125.610 125.610 123.676 1.934 RESID 6 (A): HA 4.249 4.249 4.320 -0.071 RESID 6 (A): C 177.708 177.708 177.807 -0.099 RESID 6 (A): CA 52.596 52.596 52.107 0.489 RESID 6 (A): CB 18.902 18.902 19.029 -0.127 RESID 6 (A): H 8.308 8.308 7.265 1.043 RESID 7 (A): N 122.285 122.285 122.861 -0.576 RESID 7 (A): HA 4.214 4.214 4.218 -0.004 RESID 7 (A): C 177.679 177.679 177.384 0.295 RESID 7 (A): CA 52.554 52.554 52.234 0.320 RESID 7 (A): CB 18.895 18.895 19.332 -0.437 RESID 7 (A): H 8.158 8.158 7.380 0.778 RESID 8 (D): N 118.260 118.260 122.815 -4.555 RESID 8 (D): HA 4.565 4.565 4.663 -0.098 RESID 8 (D): C 176.337 176.337 176.404 -0.067 RESID 8 (D): CA 53.840 53.840 54.330 -0.490 RESID 8 (D): CB 40.532 40.532 41.422 -0.890 RESID 8 (D): H 8.143 8.143 8.596 -0.453 RESID 9 (M): N 120.030 120.030 115.737 4.293 RESID 9 (M): HA 4.394 4.394 4.147 0.247 RESID 9 (M): C 176.396 176.396 175.643 0.753 RESID 9 (M): CA 55.336 55.336 56.306 -0.970 RESID 9 (M): CB 32.471 32.471 31.081 1.390 RESID 9 (M): H 8.141 8.141 8.046 0.095 RESID 10 (E): N 120.623 120.623 117.611 3.012 RESID 10 (E): HA 4.154 4.154 4.024 0.130 RESID 10 (E): C 176.190 176.190 175.208 0.982 RESID 10 (E): CA 56.674 56.674 57.334 -0.660 RESID 10 (E): CB 29.607 29.607 29.911 -0.304 RESID 10 (E): H 8.292 8.292 8.368 -0.076 RESID 11 (H): N 117.798 117.798 116.440 1.358 RESID 11 (H): HA 4.674 4.674 4.823 -0.149 RESID 11 (H): C 173.434 173.434 174.768 -1.334 RESID 11 (H): CA 54.260 54.260 55.536 -1.276 RESID 11 (H): CB 28.816 28.816 30.175 -1.359 RESID 11 (H): H 8.230 8.230 7.745 0.485 RESID 12 (C): N 123.037 123.037 122.141 0.896 RESID 12 (C): HA 4.480 4.480 4.834 -0.354 RESID 12 (C): C 171.960 171.960 172.825 -0.865 RESID 12 (C): CA 55.284 55.284 57.848 -2.564 RESID 12 (C): CB 41.280 41.280 30.079 11.201 RESID 12 (C): H 8.568 8.568 8.588 -0.020 RESID 13 (A): N 126.606 126.606 122.886 3.720 RESID 13 (A): HA 4.423 4.423 4.614 -0.191 RESID 13 (A): C 175.866 175.866 176.479 -0.613 RESID 13 (A): CA 51.636 51.636 51.373 0.263 RESID 13 (A): CB 21.355 21.355 21.272 0.083 RESID 13 (A): H 7.778 7.778 8.312 -0.534 RESID 14 (D): N 121.969 121.969 122.364 -0.395 RESID 14 (D): HA 4.923 4.923 4.497 0.426 RESID 14 (D): C 177.310 177.310 176.252 1.058 RESID 14 (D): CA 53.827 53.827 54.365 -0.538 RESID 14 (D): CB 40.869 40.869 41.110 -0.241 RESID 14 (D): H 8.604 8.604 8.528 0.076 RESID 15 (E): N 125.948 125.948 122.488 3.460 RESID 15 (E): HA 4.314 4.314 4.192 0.122 RESID 15 (E): C 177.531 177.531 177.411 0.120 RESID 15 (E): CA 56.341 56.341 57.147 -0.806 RESID 15 (E): CB 29.836 29.836 31.044 -1.208 RESID 15 (E): H 9.520 9.520 8.380 1.140 RESID 16 (K): N 126.434 126.434 123.243 3.191 RESID 16 (K): HA 4.167 4.167 4.209 -0.042 RESID 16 (K): C 177.399 177.399 177.375 0.024 RESID 16 (K): CA 58.312 58.312 58.225 0.087 RESID 16 (K): CB 32.303 32.303 32.332 -0.029 RESID 16 (K): H 8.591 8.591 8.664 -0.073 RESID 17 (N): N 115.939 115.939 117.052 -1.113 RESID 17 (N): HA 4.742 4.742 4.784 -0.042 RESID 17 (N): C 173.861 173.861 174.452 -0.591 RESID 17 (N): CA 53.245 53.245 53.658 -0.413 RESID 17 (N): CB 37.964 37.964 39.255 -1.291 RESID 17 (N): H 9.019 9.019 7.981 1.038 RESID 18 (F): N 122.971 122.971 120.755 2.216 RESID 18 (F): HA 4.249 4.249 4.440 -0.191 RESID 18 (F): C 174.716 174.716 174.508 0.208 RESID 18 (F): CA 57.809 57.809 57.362 0.447 RESID 18 (F): CB 41.528 41.528 41.208 0.320 RESID 18 (F): H 7.851 7.851 7.443 0.408 RESID 19 (D): N 126.991 126.991 127.986 -0.995 RESID 19 (D): HA 4.882 4.882 4.723 0.159 RESID 19 (D): C 176.264 176.264 176.286 -0.022 RESID 19 (D): CA 51.600 51.600 53.450 -1.850 RESID 19 (D): CB 38.276 38.276 39.118 -0.842 RESID 19 (D): H 8.001 8.001 8.149 -0.148 RESID 20 (C): N 125.111 125.111 122.367 2.744 RESID 20 (C): HA 4.764 4.764 4.507 0.257 RESID 20 (C): C 176.853 176.853 176.453 0.400 RESID 20 (C): CA 57.204 57.204 61.221 -4.017 RESID 20 (C): CB 38.893 38.893 27.110 11.783 RESID 20 (C): H 8.487 8.487 8.296 0.191 RESID 21 (R): N 121.691 121.691 121.022 0.669 RESID 21 (R): HA 3.963 3.963 4.051 -0.088 RESID 21 (R): C 178.814 178.814 178.062 0.752 RESID 21 (R): CA 59.324 59.324 59.428 -0.104 RESID 21 (R): CB 28.789 28.789 29.700 -0.910 RESID 21 (R): H 8.632 8.632 8.463 0.169 RESID 22 (R): N 121.608 121.608 118.652 2.956 RESID 22 (R): HA 3.854 3.854 4.077 -0.223 RESID 22 (R): C 178.224 178.224 178.461 -0.237 RESID 22 (R): CA 58.746 58.746 59.448 -0.702 RESID 22 (R): CB 29.730 29.730 29.818 -0.088 RESID 22 (R): H 7.715 7.715 8.358 -0.643 RESID 23 (S): N 116.868 116.868 116.593 0.275 RESID 23 (S): HA 4.343 4.343 4.206 0.137 RESID 23 (S): C 176.057 176.057 176.484 -0.427 RESID 23 (S): CA 63.704 63.704 62.461 1.243 RESID 23 (S): CB 63.778 63.778 63.408 0.370 RESID 23 (S): H 7.396 7.396 8.166 -0.770 RESID 24 (L): N 122.517 122.517 123.530 -1.013 RESID 24 (L): HA 4.217 4.217 4.210 0.007 RESID 24 (L): C 181.511 181.511 178.596 2.915 RESID 24 (L): CA 57.641 57.641 57.711 -0.070 RESID 24 (L): CB 41.548 41.548 41.961 -0.413 RESID 24 (L): H 8.359 8.359 8.605 -0.246 RESID 25 (R): N 120.439 120.439 119.055 1.384 RESID 25 (R): HA 4.043 4.043 4.045 -0.002 RESID 25 (R): C 177.458 177.458 177.708 -0.250 RESID 25 (R): CA 58.463 58.463 58.727 -0.265 RESID 25 (R): CB 29.743 29.743 29.531 0.212 RESID 25 (R): H 8.055 8.055 8.276 -0.221 RESID 26 (N): N 116.132 116.132 115.883 0.249 RESID 26 (N): HA 4.699 4.699 4.727 -0.028 RESID 26 (N): C 175.704 175.704 175.524 0.180 RESID 26 (N): CA 52.841 52.841 53.108 -0.267 RESID 26 (N): CB 38.803 38.803 38.120 0.683 RESID 26 (N): H 8.145 8.145 7.766 0.379 RESID 27 (G): N 106.366 106.366 107.393 -1.027 RESID 27 (G): C 177.045 177.045 175.634 1.411 RESID 27 (G): CA 45.643 45.643 45.890 -0.247 RESID 27 (G): H 7.682 7.682 8.045 -0.363 RESID 28 (D): N 120.906 120.906 121.669 -0.763 RESID 28 (D): HA 4.346 4.346 4.460 -0.114 RESID 28 (D): C 177.885 177.885 177.903 -0.018 RESID 28 (D): CA 57.373 57.373 57.002 0.371 RESID 28 (D): CB 41.212 41.212 40.952 0.260 RESID 28 (D): H 8.422 8.422 8.823 -0.401 RESID 29 (C): N 112.883 112.883 114.486 -1.603 RESID 29 (C): HA 4.223 4.223 4.484 -0.261 RESID 29 (C): C 174.539 174.539 175.659 -1.120 RESID 29 (C): CA 54.702 54.702 59.868 -5.166 RESID 29 (C): CB 33.480 33.480 26.543 6.937 RESID 29 (C): H 8.230 8.230 8.448 -0.218 RESID 30 (D): N 115.191 115.191 117.789 -2.598 RESID 30 (D): HA 4.905 4.905 4.809 0.096 RESID 30 (D): C 174.245 174.245 175.181 -0.936 RESID 30 (D): CA 52.794 52.794 54.465 -1.671 RESID 30 (D): CB 42.028 42.028 41.017 1.011 RESID 30 (D): H 7.303 7.303 7.967 -0.664 RESID 31 (N): N 119.001 119.001 118.911 0.090 RESID 31 (N): HA 4.826 4.826 4.837 -0.011 RESID 31 (N): C 176.706 176.706 175.861 0.845 RESID 31 (N): CA 51.456 51.456 52.418 -0.962 RESID 31 (N): CB 39.474 39.474 39.850 -0.376 RESID 31 (N): H 7.137 7.137 7.625 -0.488 RESID 32 (D): N 128.541 128.541 126.866 1.675 RESID 32 (D): HA 4.350 4.350 4.307 0.043 RESID 32 (D): C 177.752 177.752 176.896 0.856 RESID 32 (D): CA 57.559 57.559 57.314 0.245 RESID 32 (D): CB 40.323 40.323 41.080 -0.757 RESID 32 (D): H 9.301 9.301 9.009 0.292 RESID 33 (D): N 117.374 117.374 117.837 -0.463 RESID 33 (D): HA 4.591 4.591 4.495 0.096 RESID 33 (D): C 177.369 177.369 177.399 -0.030 RESID 33 (D): CA 56.029 56.029 55.978 0.051 RESID 33 (D): CB 40.487 40.487 41.180 -0.693 RESID 33 (D): H 8.350 8.350 8.102 0.248 RESID 34 (K): N 116.891 116.891 117.518 -0.627 RESID 34 (K): HA 4.817 4.817 4.549 0.268 RESID 34 (K): C 175.969 175.969 178.107 -2.138 RESID 34 (K): CA 54.197 54.197 56.001 -1.804 RESID 34 (K): CB 33.697 33.697 33.176 0.521 RESID 34 (K): H 7.923 7.923 7.801 0.122 RESID 35 (L): N 121.373 121.373 122.387 -1.014 RESID 35 (L): HA 4.120 4.120 4.123 -0.003 RESID 35 (L): C 179.683 179.683 178.294 1.389 RESID 35 (L): CA 58.767 58.767 58.921 -0.154 RESID 35 (L): CB 42.354 42.354 41.716 0.638 RESID 35 (L): H 7.205 7.205 8.173 -0.968 RESID 36 (L): N 119.471 119.471 119.100 0.371 RESID 36 (L): HA 4.025 4.025 3.954 0.071 RESID 36 (L): C 179.890 179.890 178.330 1.560 RESID 36 (L): CA 57.683 57.683 58.465 -0.782 RESID 36 (L): CB 40.586 40.586 41.835 -1.249 RESID 36 (L): H 8.348 8.348 8.068 0.280 RESID 37 (E): N 120.392 120.392 118.978 1.414 RESID 37 (E): HA 4.061 4.061 4.068 -0.007 RESID 37 (E): C 179.035 179.035 179.160 -0.125 RESID 37 (E): CA 59.318 59.318 59.425 -0.107 RESID 37 (E): CB 29.679 29.679 29.133 0.546 RESID 37 (E): H 8.097 8.097 8.248 -0.151 RESID 38 (M): N 118.342 118.342 118.761 -0.419 RESID 38 (M): HA 4.445 4.445 4.256 0.189 RESID 38 (M): C 179.256 179.256 179.366 -0.110 RESID 38 (M): CA 56.610 56.610 57.319 -0.709 RESID 38 (M): CB 34.840 34.840 31.721 3.119 RESID 38 (M): H 9.155 9.155 8.876 0.279 RESID 39 (G): N 106.622 106.622 106.336 0.286 RESID 39 (G): C 173.758 173.758 175.446 -1.688 RESID 39 (G): CA 46.432 46.432 47.003 -0.571 RESID 39 (G): H 8.440 8.440 8.407 0.033 RESID 40 (Y): N 118.149 118.149 121.022 -2.873 RESID 40 (Y): HA 4.346 4.346 4.347 -0.001 RESID 40 (Y): C 177.030 177.030 175.905 1.125 RESID 40 (Y): CA 59.352 59.352 60.127 -0.775 RESID 40 (Y): CB 38.824 38.824 39.316 -0.492 RESID 40 (Y): H 7.273 7.273 7.614 -0.341 RESID 41 (Y): N 114.236 114.236 114.267 -0.031 RESID 41 (Y): HA 4.264 4.264 4.318 -0.054 RESID 41 (Y): C 176.735 176.735 175.488 1.247 RESID 41 (Y): CA 60.472 60.472 61.240 -0.768 RESID 41 (Y): CB 40.328 40.328 39.407 0.921 RESID 41 (Y): H 8.406 8.406 8.391 0.015 RESID 42 (C): N 114.860 114.860 116.031 -1.171 RESID 42 (C): HA 5.867 5.867 4.905 0.962 RESID 42 (C): CA 52.180 52.180 56.324 -4.144 RESID 42 (C): CB 42.060 42.060 26.750 15.310 RESID 42 (C): H 8.263 8.263 7.903 0.360 RESID 43 (P): HA 4.110 4.110 4.394 -0.284 RESID 43 (P): C 178.696 178.696 177.863 0.833 RESID 43 (P): CA 65.933 65.933 65.588 0.345 RESID 43 (P): CB 30.667 30.667 32.268 -1.601 RESID 44 (V): N 119.320 119.320 119.436 -0.116 RESID 44 (V): HA 3.950 3.950 3.944 0.006 RESID 44 (V): C 181.231 181.231 179.080 2.151 RESID 44 (V): CA 65.088 65.088 65.043 0.045 RESID 44 (V): CB 31.012 31.012 30.907 0.105 RESID 44 (V): H 7.765 7.765 7.780 -0.015 RESID 45 (T): N 123.436 123.436 117.705 5.731 RESID 45 (T): HA 3.932 3.932 4.022 -0.090 RESID 45 (T): C 176.057 176.057 175.577 0.480 RESID 45 (T): CA 68.006 68.006 65.691 2.316 RESID 45 (T): CB 68.067 68.067 68.025 0.042 RESID 45 (T): H 9.493 9.493 8.623 0.870 RESID 46 (C): N 111.562 111.562 117.558 -5.996 RESID 46 (C): HA 4.704 4.704 4.278 0.426 RESID 46 (C): C 174.893 174.893 175.048 -0.155 RESID 46 (C): CA 51.191 51.191 58.344 -7.153 RESID 46 (C): CB 33.122 33.122 26.352 6.770 RESID 46 (C): H 8.217 8.217 7.523 0.694 RESID 47 (G): N 108.271 108.271 107.492 0.779 RESID 47 (G): C 175.247 175.247 174.749 0.498 RESID 47 (G): CA 46.221 46.221 45.376 0.845 RESID 47 (G): H 7.634 7.634 7.406 0.228 RESID 48 (F): N 119.119 119.119 116.621 2.498 RESID 48 (F): HA 4.711 4.711 4.811 -0.100 RESID 48 (F): C 175.748 175.748 176.259 -0.511 RESID 48 (F): CA 55.736 55.736 56.865 -1.129 RESID 48 (F): CB 37.919 37.919 40.126 -2.207 RESID 48 (F): H 8.782 8.782 8.561 0.221 RESID 49 (C): N 113.564 113.564 117.964 -4.400 RESID 49 (C): HA 4.809 4.809 4.571 0.238 RESID 49 (C): C 171.710 171.710 172.953 -1.243 RESID 49 (C): CA 53.634 53.634 58.177 -4.543 RESID 49 (C): CB 45.018 45.018 31.198 13.820 RESID 49 (C): H 7.766 7.766 7.834 -0.068 RESID 50 (E): N 121.996 121.996 121.296 0.700 RESID 50 (E): HA 4.783 4.783 4.871 -0.088 RESID 50 (E): CA 52.381 52.381 53.169 -0.788 RESID 50 (E): CB 30.194 30.194 29.910 0.284 RESID 50 (E): H 8.507 8.507 8.884 -0.377 N HA C CA CB H RESID 3 (I): -1.378 0.201 -0.357 -1.483 0.274 -0.180 RESID 4 (R): 4.677 0.089 -1.825 -1.306 1.791 0.186 RESID 5 (T): -1.088 0.064 -0.423 -1.947 1.187 0.781 RESID 6 (A): 1.934 -0.071 -0.099 0.489 -0.127 1.043 RESID 7 (A): -0.576 -0.004 0.295 0.320 -0.437 0.778 RESID 8 (D): -4.555 -0.098 -0.067 -0.490 -0.890 -0.453 RESID 9 (M): 4.293 0.247 0.753 -0.970 1.390 0.095 RESID 10 (E): 3.012 0.130 0.982 -0.660 -0.304 -0.076 RESID 11 (H): 1.358 -0.149 -1.334 -1.276 -1.359 0.485 RESID 12 (C): 0.896 -0.354 -0.865 -2.564 11.201 -0.020 RESID 13 (A): 3.720 -0.191 -0.613 0.263 0.083 -0.534 RESID 14 (D): -0.395 0.426 1.058 -0.538 -0.241 0.076 RESID 15 (E): 3.460 0.122 0.120 -0.806 -1.208 1.140 RESID 16 (K): 3.191 -0.042 0.024 0.087 -0.029 -0.073 RESID 17 (N): -1.113 -0.042 -0.591 -0.413 -1.291 1.038 RESID 18 (F): 2.216 -0.191 0.208 0.447 0.320 0.408 RESID 19 (D): -0.995 0.159 -0.022 -1.850 -0.842 -0.148 RESID 20 (C): 2.744 0.257 0.400 -4.017 11.783 0.191 RESID 21 (R): 0.669 -0.088 0.752 -0.104 -0.910 0.169 RESID 22 (R): 2.956 -0.223 -0.237 -0.702 -0.088 -0.643 RESID 23 (S): 0.275 0.137 -0.427 1.243 0.370 -0.770 RESID 24 (L): -1.013 0.007 2.915 -0.070 -0.413 -0.246 RESID 25 (R): 1.384 -0.002 -0.250 -0.265 0.212 -0.221 RESID 26 (N): 0.249 -0.028 0.180 -0.267 0.683 0.379 RESID 27 (G): -1.027 ----- 1.411 -0.247 ----- -0.363 RESID 28 (D): -0.763 -0.114 -0.018 0.371 0.260 -0.401 RESID 29 (C): -1.603 -0.261 -1.120 -5.166 6.937 -0.218 RESID 30 (D): -2.598 0.096 -0.936 -1.671 1.011 -0.664 RESID 31 (N): 0.090 -0.011 0.845 -0.962 -0.376 -0.488 RESID 32 (D): 1.675 0.043 0.856 0.245 -0.757 0.292 RESID 33 (D): -0.463 0.096 -0.030 0.051 -0.693 0.248 RESID 34 (K): -0.627 0.268 -2.138 -1.804 0.521 0.122 RESID 35 (L): -1.014 -0.003 1.389 -0.154 0.638 -0.968 RESID 36 (L): 0.371 0.071 1.560 -0.782 -1.249 0.280 RESID 37 (E): 1.414 -0.007 -0.125 -0.107 0.546 -0.151 RESID 38 (M): -0.419 0.189 -0.110 -0.709 3.119 0.279 RESID 39 (G): 0.286 ----- -1.688 -0.571 ----- 0.033 RESID 40 (Y): -2.873 -0.001 1.125 -0.775 -0.492 -0.341 RESID 41 (Y): -0.031 -0.054 1.247 -0.768 0.921 0.015 RESID 42 (C): -1.171 0.962 ----- -4.144 15.310 0.360 RESID 43 (P): ----- -0.284 0.833 0.345 -1.601 ----- RESID 44 (V): -0.116 0.006 2.151 0.045 0.105 -0.015 RESID 45 (T): 5.731 -0.090 0.480 2.316 0.042 0.870 RESID 46 (C): -5.996 0.426 -0.155 -7.153 6.770 0.694 RESID 47 (G): 0.779 ----- 0.498 0.845 ----- 0.228 RESID 48 (F): 2.498 -0.100 -0.511 -1.129 -2.207 0.221 RESID 49 (C): -4.400 0.238 -1.243 -4.543 13.820 -0.068 RESID 50 (E): 0.700 -0.088 ----- -0.788 0.284 -0.377 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 48 Average Difference: -0.332 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 52 Average Difference: -0.059 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 47 Average Difference: -0.066 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 49 Average Difference: 0.887 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 4.230 ppm Count: 46 Average Difference: -1.372 +/- 4.045 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 48 Average Difference: -0.069 +/- 0.482 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 123.170 -1.331 RESID 2 (D): HA 4.685 4.685 4.733 -0.048 RESID 2 (D): C 175.735 175.735 177.331 -1.596 RESID 2 (D): CA 53.965 53.965 53.752 0.213 RESID 2 (D): CB 41.031 41.031 41.406 -0.375 RESID 2 (D): H 8.735 8.735 8.404 0.331 RESID 3 (I): N 121.374 121.374 122.607 -1.233 RESID 3 (I): HA 4.109 4.109 3.880 0.229 RESID 3 (I): C 176.131 176.131 177.171 -1.040 RESID 3 (I): CA 60.961 60.961 62.557 -1.596 RESID 3 (I): CB 38.238 38.238 38.084 0.154 RESID 3 (I): H 8.204 8.204 8.498 -0.294 RESID 4 (R): N 124.665 124.665 120.097 4.568 RESID 4 (R): HA 4.361 4.361 4.211 0.150 RESID 4 (R): C 176.279 176.279 177.953 -1.674 RESID 4 (R): CA 55.740 55.740 57.807 -2.067 RESID 4 (R): CB 30.577 30.577 29.478 1.099 RESID 4 (R): H 8.378 8.378 8.108 0.270 RESID 5 (T): N 114.675 114.675 115.357 -0.682 RESID 5 (T): HA 4.340 4.340 4.312 0.028 RESID 5 (T): C 174.362 174.362 174.840 -0.478 RESID 5 (T): CA 61.127 61.127 62.331 -1.204 RESID 5 (T): CB 69.840 69.840 68.698 1.141 RESID 5 (T): H 8.200 8.200 7.434 0.766 RESID 6 (A): N 125.610 125.610 123.947 1.663 RESID 6 (A): HA 4.249 4.249 4.279 -0.030 RESID 6 (A): C 177.708 177.708 177.870 -0.162 RESID 6 (A): CA 52.596 52.596 52.352 0.244 RESID 6 (A): CB 18.902 18.902 18.984 -0.082 RESID 6 (A): H 8.308 8.308 7.291 1.017 RESID 7 (A): N 122.285 122.285 122.517 -0.232 RESID 7 (A): HA 4.214 4.214 4.190 0.024 RESID 7 (A): C 177.679 177.679 177.277 0.402 RESID 7 (A): CA 52.554 52.554 52.093 0.462 RESID 7 (A): CB 18.895 18.895 19.305 -0.410 RESID 7 (A): H 8.158 8.158 7.515 0.643 RESID 8 (D): N 118.260 118.260 122.780 -4.520 RESID 8 (D): HA 4.565 4.565 4.695 -0.130 RESID 8 (D): C 176.337 176.337 176.723 -0.386 RESID 8 (D): CA 53.840 53.840 54.832 -0.992 RESID 8 (D): CB 40.532 40.532 41.219 -0.687 RESID 8 (D): H 8.143 8.143 8.638 -0.495 RESID 9 (M): N 120.030 120.030 117.723 2.307 RESID 9 (M): HA 4.394 4.394 4.533 -0.139 RESID 9 (M): C 176.396 176.396 176.638 -0.242 RESID 9 (M): CA 55.336 55.336 55.040 0.296 RESID 9 (M): CB 32.471 32.471 31.703 0.768 RESID 9 (M): H 8.141 8.141 7.880 0.261 RESID 10 (E): N 120.623 120.623 119.009 1.614 RESID 10 (E): HA 4.154 4.154 4.053 0.101 RESID 10 (E): C 176.190 176.190 175.905 0.285 RESID 10 (E): CA 56.674 56.674 57.769 -1.095 RESID 10 (E): CB 29.607 29.607 29.883 -0.276 RESID 10 (E): H 8.292 8.292 8.325 -0.033 RESID 11 (H): N 117.798 117.798 118.795 -0.997 RESID 11 (H): HA 4.674 4.674 4.707 -0.033 RESID 11 (H): C 173.434 173.434 174.246 -0.812 RESID 11 (H): CA 54.260 54.260 56.291 -2.031 RESID 11 (H): CB 28.816 28.816 30.344 -1.528 RESID 11 (H): H 8.230 8.230 7.655 0.575 RESID 12 (C): N 123.037 123.037 122.838 0.199 RESID 12 (C): HA 4.480 4.480 4.776 -0.296 RESID 12 (C): C 171.960 171.960 173.031 -1.071 RESID 12 (C): CA 55.284 55.284 58.338 -3.054 RESID 12 (C): CB 41.280 41.280 30.236 11.044 RESID 12 (C): H 8.568 8.568 8.446 0.122 RESID 13 (A): N 126.606 126.606 123.843 2.763 RESID 13 (A): HA 4.423 4.423 4.578 -0.155 RESID 13 (A): C 175.866 175.866 175.711 0.155 RESID 13 (A): CA 51.636 51.636 51.062 0.574 RESID 13 (A): CB 21.355 21.355 21.691 -0.336 RESID 13 (A): H 7.778 7.778 8.234 -0.456 RESID 14 (D): N 121.969 121.969 120.651 1.318 RESID 14 (D): HA 4.923 4.923 4.495 0.428 RESID 14 (D): C 177.310 177.310 175.593 1.717 RESID 14 (D): CA 53.827 53.827 53.072 0.755 RESID 14 (D): CB 40.869 40.869 41.444 -0.575 RESID 14 (D): H 8.604 8.604 8.441 0.163 RESID 15 (E): N 125.948 125.948 121.200 4.748 RESID 15 (E): HA 4.314 4.314 4.270 0.044 RESID 15 (E): C 177.531 177.531 177.485 0.046 RESID 15 (E): CA 56.341 56.341 56.846 -0.505 RESID 15 (E): CB 29.836 29.836 31.091 -1.255 RESID 15 (E): H 9.520 9.520 8.426 1.094 RESID 16 (K): N 126.434 126.434 124.764 1.670 RESID 16 (K): HA 4.167 4.167 4.241 -0.074 RESID 16 (K): C 177.399 177.399 176.559 0.840 RESID 16 (K): CA 58.312 58.312 58.533 -0.221 RESID 16 (K): CB 32.303 32.303 32.428 -0.125 RESID 16 (K): H 8.591 8.591 8.554 0.037 RESID 17 (N): N 115.939 115.939 116.834 -0.895 RESID 17 (N): HA 4.742 4.742 4.743 -0.001 RESID 17 (N): C 173.861 173.861 174.530 -0.669 RESID 17 (N): CA 53.245 53.245 53.521 -0.276 RESID 17 (N): CB 37.964 37.964 38.736 -0.772 RESID 17 (N): H 9.019 9.019 8.142 0.877 RESID 18 (F): N 122.971 122.971 119.817 3.154 RESID 18 (F): HA 4.249 4.249 4.474 -0.225 RESID 18 (F): C 174.716 174.716 174.382 0.334 RESID 18 (F): CA 57.809 57.809 57.236 0.573 RESID 18 (F): CB 41.528 41.528 41.642 -0.114 RESID 18 (F): H 7.851 7.851 7.634 0.217 RESID 19 (D): N 126.991 126.991 127.466 -0.475 RESID 19 (D): HA 4.882 4.882 4.646 0.236 RESID 19 (D): C 176.264 176.264 176.176 0.088 RESID 19 (D): CA 51.600 51.600 53.493 -1.893 RESID 19 (D): CB 38.276 38.276 39.056 -0.780 RESID 19 (D): H 8.001 8.001 8.008 -0.007 RESID 20 (C): N 125.111 125.111 122.348 2.763 RESID 20 (C): HA 4.764 4.764 4.465 0.299 RESID 20 (C): C 176.853 176.853 176.409 0.444 RESID 20 (C): CA 57.204 57.204 61.195 -3.991 RESID 20 (C): CB 38.893 38.893 27.140 11.753 RESID 20 (C): H 8.487 8.487 8.254 0.233 RESID 21 (R): N 121.691 121.691 121.013 0.678 RESID 21 (R): HA 3.963 3.963 4.032 -0.069 RESID 21 (R): C 178.814 178.814 178.003 0.811 RESID 21 (R): CA 59.324 59.324 59.443 -0.119 RESID 21 (R): CB 28.789 28.789 29.680 -0.891 RESID 21 (R): H 8.632 8.632 8.435 0.197 RESID 22 (R): N 121.608 121.608 118.876 2.732 RESID 22 (R): HA 3.854 3.854 4.050 -0.196 RESID 22 (R): C 178.224 178.224 178.442 -0.218 RESID 22 (R): CA 58.746 58.746 59.330 -0.584 RESID 22 (R): CB 29.730 29.730 29.810 -0.080 RESID 22 (R): H 7.715 7.715 8.327 -0.612 RESID 23 (S): N 116.868 116.868 116.599 0.269 RESID 23 (S): HA 4.343 4.343 4.234 0.109 RESID 23 (S): C 176.057 176.057 176.556 -0.499 RESID 23 (S): CA 63.704 63.704 62.431 1.273 RESID 23 (S): CB 63.778 63.778 63.462 0.316 RESID 23 (S): H 7.396 7.396 8.169 -0.773 RESID 24 (L): N 122.517 122.517 123.541 -1.024 RESID 24 (L): HA 4.217 4.217 4.185 0.032 RESID 24 (L): C 181.511 181.511 178.988 2.523 RESID 24 (L): CA 57.641 57.641 57.732 -0.091 RESID 24 (L): CB 41.548 41.548 41.955 -0.406 RESID 24 (L): H 8.359 8.359 8.646 -0.287 RESID 25 (R): N 120.439 120.439 119.051 1.388 RESID 25 (R): HA 4.043 4.043 4.041 0.002 RESID 25 (R): C 177.458 177.458 177.808 -0.350 RESID 25 (R): CA 58.463 58.463 58.717 -0.254 RESID 25 (R): CB 29.743 29.743 29.547 0.196 RESID 25 (R): H 8.055 8.055 8.428 -0.373 RESID 26 (N): N 116.132 116.132 115.971 0.161 RESID 26 (N): HA 4.699 4.699 4.712 -0.013 RESID 26 (N): C 175.704 175.704 175.538 0.166 RESID 26 (N): CA 52.841 52.841 53.301 -0.460 RESID 26 (N): CB 38.803 38.803 38.080 0.723 RESID 26 (N): H 8.145 8.145 7.845 0.300 RESID 27 (G): N 106.366 106.366 107.393 -1.027 RESID 27 (G): C 177.045 177.045 175.703 1.342 RESID 27 (G): CA 45.643 45.643 45.914 -0.271 RESID 27 (G): H 7.682 7.682 8.024 -0.342 RESID 28 (D): N 120.906 120.906 121.631 -0.725 RESID 28 (D): HA 4.346 4.346 4.446 -0.100 RESID 28 (D): C 177.885 177.885 177.888 -0.003 RESID 28 (D): CA 57.373 57.373 57.011 0.362 RESID 28 (D): CB 41.212 41.212 40.929 0.283 RESID 28 (D): H 8.422 8.422 8.914 -0.492 RESID 29 (C): N 112.883 112.883 114.488 -1.605 RESID 29 (C): HA 4.223 4.223 4.484 -0.261 RESID 29 (C): C 174.539 174.539 175.658 -1.119 RESID 29 (C): CA 54.702 54.702 59.739 -5.037 RESID 29 (C): CB 33.480 33.480 26.528 6.952 RESID 29 (C): H 8.230 8.230 8.455 -0.225 RESID 30 (D): N 115.191 115.191 117.692 -2.501 RESID 30 (D): HA 4.905 4.905 4.763 0.142 RESID 30 (D): C 174.245 174.245 175.099 -0.854 RESID 30 (D): CA 52.794 52.794 54.225 -1.431 RESID 30 (D): CB 42.028 42.028 40.928 1.100 RESID 30 (D): H 7.303 7.303 8.097 -0.794 RESID 31 (N): N 119.001 119.001 119.686 -0.685 RESID 31 (N): HA 4.826 4.826 4.855 -0.029 RESID 31 (N): C 176.706 176.706 175.396 1.310 RESID 31 (N): CA 51.456 51.456 52.205 -0.749 RESID 31 (N): CB 39.474 39.474 39.749 -0.275 RESID 31 (N): H 7.137 7.137 7.696 -0.559 RESID 32 (D): N 128.541 128.541 126.460 2.081 RESID 32 (D): HA 4.350 4.350 4.300 0.050 RESID 32 (D): C 177.752 177.752 177.218 0.534 RESID 32 (D): CA 57.559 57.559 57.394 0.165 RESID 32 (D): CB 40.323 40.323 40.696 -0.373 RESID 32 (D): H 9.301 9.301 8.944 0.357 RESID 33 (D): N 117.374 117.374 118.089 -0.715 RESID 33 (D): HA 4.591 4.591 4.505 0.086 RESID 33 (D): C 177.369 177.369 177.304 0.065 RESID 33 (D): CA 56.029 56.029 56.069 -0.040 RESID 33 (D): CB 40.487 40.487 41.215 -0.728 RESID 33 (D): H 8.350 8.350 8.251 0.099 RESID 34 (K): N 116.891 116.891 117.691 -0.800 RESID 34 (K): HA 4.817 4.817 4.517 0.300 RESID 34 (K): C 175.969 175.969 178.158 -2.189 RESID 34 (K): CA 54.197 54.197 56.035 -1.838 RESID 34 (K): CB 33.697 33.697 33.113 0.584 RESID 34 (K): H 7.923 7.923 7.784 0.139 RESID 35 (L): N 121.373 121.373 122.459 -1.086 RESID 35 (L): HA 4.120 4.120 4.125 -0.005 RESID 35 (L): C 179.683 179.683 178.301 1.382 RESID 35 (L): CA 58.767 58.767 58.964 -0.197 RESID 35 (L): CB 42.354 42.354 41.750 0.604 RESID 35 (L): H 7.205 7.205 8.361 -1.156 RESID 36 (L): N 119.471 119.471 118.966 0.505 RESID 36 (L): HA 4.025 4.025 3.957 0.068 RESID 36 (L): C 179.890 179.890 178.358 1.532 RESID 36 (L): CA 57.683 57.683 58.386 -0.703 RESID 36 (L): CB 40.586 40.586 41.845 -1.259 RESID 36 (L): H 8.348 8.348 8.038 0.310 RESID 37 (E): N 120.392 120.392 118.906 1.486 RESID 37 (E): HA 4.061 4.061 4.061 -0.000 RESID 37 (E): C 179.035 179.035 179.158 -0.123 RESID 37 (E): CA 59.318 59.318 59.397 -0.079 RESID 37 (E): CB 29.679 29.679 29.072 0.607 RESID 37 (E): H 8.097 8.097 8.219 -0.122 RESID 38 (M): N 118.342 118.342 118.295 0.047 RESID 38 (M): HA 4.445 4.445 4.379 0.066 RESID 38 (M): C 179.256 179.256 179.107 0.149 RESID 38 (M): CA 56.610 56.610 57.290 -0.680 RESID 38 (M): CB 34.840 34.840 31.860 2.980 RESID 38 (M): H 9.155 9.155 8.822 0.333 RESID 39 (G): N 106.622 106.622 105.792 0.830 RESID 39 (G): C 173.758 173.758 175.245 -1.487 RESID 39 (G): CA 46.432 46.432 46.821 -0.389 RESID 39 (G): H 8.440 8.440 8.402 0.038 RESID 40 (Y): N 118.149 118.149 120.490 -2.341 RESID 40 (Y): HA 4.346 4.346 4.277 0.069 RESID 40 (Y): C 177.030 177.030 176.024 1.006 RESID 40 (Y): CA 59.352 59.352 60.733 -1.381 RESID 40 (Y): CB 38.824 38.824 39.459 -0.635 RESID 40 (Y): H 7.273 7.273 7.558 -0.285 RESID 41 (Y): N 114.236 114.236 115.412 -1.176 RESID 41 (Y): HA 4.264 4.264 4.330 -0.066 RESID 41 (Y): C 176.735 176.735 175.850 0.885 RESID 41 (Y): CA 60.472 60.472 61.708 -1.236 RESID 41 (Y): CB 40.328 40.328 39.319 1.009 RESID 41 (Y): H 8.406 8.406 8.461 -0.055 RESID 42 (C): N 114.860 114.860 115.321 -0.461 RESID 42 (C): HA 5.867 5.867 4.922 0.945 RESID 42 (C): CA 52.180 52.180 56.241 -4.061 RESID 42 (C): CB 42.060 42.060 26.590 15.470 RESID 42 (C): H 8.263 8.263 7.576 0.687 RESID 43 (P): HA 4.110 4.110 4.349 -0.239 RESID 43 (P): C 178.696 178.696 177.753 0.943 RESID 43 (P): CA 65.933 65.933 65.621 0.312 RESID 43 (P): CB 30.667 30.667 32.301 -1.634 RESID 44 (V): N 119.320 119.320 117.759 1.561 RESID 44 (V): HA 3.950 3.950 4.176 -0.226 RESID 44 (V): C 181.231 181.231 178.231 3.000 RESID 44 (V): CA 65.088 65.088 65.553 -0.465 RESID 44 (V): CB 31.012 31.012 31.057 -0.045 RESID 44 (V): H 7.765 7.765 8.370 -0.605 RESID 45 (T): N 123.436 123.436 116.689 6.747 RESID 45 (T): HA 3.932 3.932 4.059 -0.127 RESID 45 (T): C 176.057 176.057 175.089 0.968 RESID 45 (T): CA 68.006 68.006 65.432 2.574 RESID 45 (T): CB 68.067 68.067 68.311 -0.244 RESID 45 (T): H 9.493 9.493 7.946 1.547 RESID 46 (C): N 111.562 111.562 117.825 -6.263 RESID 46 (C): HA 4.704 4.704 4.287 0.417 RESID 46 (C): C 174.893 174.893 175.040 -0.147 RESID 46 (C): CA 51.191 51.191 58.369 -7.178 RESID 46 (C): CB 33.122 33.122 26.203 6.920 RESID 46 (C): H 8.217 8.217 7.548 0.669 RESID 47 (G): N 108.271 108.271 107.549 0.722 RESID 47 (G): C 175.247 175.247 174.742 0.505 RESID 47 (G): CA 46.221 46.221 45.429 0.792 RESID 47 (G): H 7.634 7.634 7.426 0.208 RESID 48 (F): N 119.119 119.119 116.626 2.493 RESID 48 (F): HA 4.711 4.711 4.858 -0.147 RESID 48 (F): C 175.748 175.748 176.152 -0.404 RESID 48 (F): CA 55.736 55.736 56.701 -0.965 RESID 48 (F): CB 37.919 37.919 40.285 -2.366 RESID 48 (F): H 8.782 8.782 8.504 0.278 RESID 49 (C): N 113.564 113.564 117.285 -3.721 RESID 49 (C): HA 4.809 4.809 4.866 -0.057 RESID 49 (C): C 171.710 171.710 173.045 -1.335 RESID 49 (C): CA 53.634 53.634 57.392 -3.758 RESID 49 (C): CB 45.018 45.018 30.688 14.330 RESID 49 (C): H 7.766 7.766 8.012 -0.246 RESID 50 (E): N 121.996 121.996 122.070 -0.074 RESID 50 (E): HA 4.783 4.783 4.770 0.013 RESID 50 (E): CA 52.381 52.381 54.210 -1.829 RESID 50 (E): CB 30.194 30.194 29.199 0.995 RESID 50 (E): H 8.507 8.507 8.675 -0.168 N HA C CA CB H RESID 3 (I): -1.233 0.229 -1.040 -1.596 0.154 -0.294 RESID 4 (R): 4.568 0.150 -1.674 -2.067 1.099 0.270 RESID 5 (T): -0.682 0.028 -0.478 -1.204 1.141 0.766 RESID 6 (A): 1.663 -0.030 -0.162 0.244 -0.082 1.017 RESID 7 (A): -0.232 0.024 0.402 0.462 -0.410 0.643 RESID 8 (D): -4.520 -0.130 -0.386 -0.992 -0.687 -0.495 RESID 9 (M): 2.307 -0.139 -0.242 0.296 0.768 0.261 RESID 10 (E): 1.614 0.101 0.285 -1.095 -0.276 -0.033 RESID 11 (H): -0.997 -0.033 -0.812 -2.031 -1.528 0.575 RESID 12 (C): 0.199 -0.296 -1.071 -3.054 11.044 0.122 RESID 13 (A): 2.763 -0.155 0.155 0.574 -0.336 -0.456 RESID 14 (D): 1.318 0.428 1.717 0.755 -0.575 0.163 RESID 15 (E): 4.748 0.044 0.046 -0.505 -1.255 1.094 RESID 16 (K): 1.670 -0.074 0.840 -0.221 -0.125 0.037 RESID 17 (N): -0.895 -0.001 -0.669 -0.276 -0.772 0.877 RESID 18 (F): 3.154 -0.225 0.334 0.573 -0.114 0.217 RESID 19 (D): -0.475 0.236 0.088 -1.893 -0.780 -0.007 RESID 20 (C): 2.763 0.299 0.444 -3.991 11.753 0.233 RESID 21 (R): 0.678 -0.069 0.811 -0.119 -0.891 0.197 RESID 22 (R): 2.732 -0.196 -0.218 -0.584 -0.080 -0.612 RESID 23 (S): 0.269 0.109 -0.499 1.273 0.316 -0.773 RESID 24 (L): -1.024 0.032 2.523 -0.091 -0.406 -0.287 RESID 25 (R): 1.388 0.002 -0.350 -0.254 0.196 -0.373 RESID 26 (N): 0.161 -0.013 0.166 -0.460 0.723 0.300 RESID 27 (G): -1.027 ----- 1.342 -0.271 ----- -0.342 RESID 28 (D): -0.725 -0.100 -0.003 0.362 0.283 -0.492 RESID 29 (C): -1.605 -0.261 -1.119 -5.037 6.952 -0.225 RESID 30 (D): -2.501 0.142 -0.854 -1.431 1.100 -0.794 RESID 31 (N): -0.685 -0.029 1.310 -0.749 -0.275 -0.559 RESID 32 (D): 2.081 0.050 0.534 0.165 -0.373 0.357 RESID 33 (D): -0.715 0.086 0.065 -0.040 -0.728 0.099 RESID 34 (K): -0.800 0.300 -2.189 -1.838 0.584 0.139 RESID 35 (L): -1.086 -0.005 1.382 -0.197 0.604 -1.156 RESID 36 (L): 0.505 0.068 1.532 -0.703 -1.259 0.310 RESID 37 (E): 1.486 -0.000 -0.123 -0.079 0.607 -0.122 RESID 38 (M): 0.047 0.066 0.149 -0.680 2.980 0.333 RESID 39 (G): 0.830 ----- -1.487 -0.389 ----- 0.038 RESID 40 (Y): -2.341 0.069 1.006 -1.381 -0.635 -0.285 RESID 41 (Y): -1.176 -0.066 0.885 -1.236 1.009 -0.055 RESID 42 (C): -0.461 0.945 ----- -4.061 15.470 0.687 RESID 43 (P): ----- -0.239 0.943 0.312 -1.634 ----- RESID 44 (V): 1.561 -0.226 3.000 -0.465 -0.045 -0.605 RESID 45 (T): 6.747 -0.127 0.968 2.574 -0.244 1.547 RESID 46 (C): -6.263 0.417 -0.147 -7.178 6.920 0.669 RESID 47 (G): 0.722 ----- 0.505 0.792 ----- 0.208 RESID 48 (F): 2.493 -0.147 -0.404 -0.965 -2.366 0.278 RESID 49 (C): -3.721 -0.057 -1.335 -3.758 14.330 -0.246 RESID 50 (E): -0.074 0.013 ----- -1.829 0.995 -0.168 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 48 Average Difference: -0.290 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 52 Average Difference: -0.048 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 47 Average Difference: -0.097 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.905 ppm Count: 49 Average Difference: 0.901 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 4.264 ppm Count: 46 Average Difference: -1.365 +/- 4.085 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 48 Average Difference: -0.071 +/- 0.534 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.290 -0.451 RESID 2 (D): HA 4.685 4.685 4.817 -0.132 RESID 2 (D): C 175.735 175.735 177.414 -1.679 RESID 2 (D): CA 53.965 53.965 53.443 0.522 RESID 2 (D): CB 41.031 41.031 42.262 -1.231 RESID 2 (D): H 8.735 8.735 8.503 0.232 RESID 3 (I): N 121.374 121.374 124.307 -2.933 RESID 3 (I): HA 4.109 4.109 3.959 0.150 RESID 3 (I): C 176.131 176.131 176.957 -0.826 RESID 3 (I): CA 60.961 60.961 61.669 -0.708 RESID 3 (I): CB 38.238 38.238 37.950 0.288 RESID 3 (I): H 8.204 8.204 8.647 -0.443 RESID 4 (R): N 124.665 124.665 119.734 4.931 RESID 4 (R): HA 4.361 4.361 4.217 0.144 RESID 4 (R): C 176.279 176.279 177.815 -1.536 RESID 4 (R): CA 55.740 55.740 57.774 -2.034 RESID 4 (R): CB 30.577 30.577 29.764 0.813 RESID 4 (R): H 8.378 8.378 8.055 0.323 RESID 5 (T): N 114.675 114.675 114.883 -0.208 RESID 5 (T): HA 4.340 4.340 4.250 0.090 RESID 5 (T): C 174.362 174.362 174.800 -0.438 RESID 5 (T): CA 61.127 61.127 62.635 -1.508 RESID 5 (T): CB 69.840 69.840 68.671 1.169 RESID 5 (T): H 8.200 8.200 7.446 0.754 RESID 6 (A): N 125.610 125.610 123.029 2.581 RESID 6 (A): HA 4.249 4.249 4.259 -0.010 RESID 6 (A): C 177.708 177.708 177.575 0.133 RESID 6 (A): CA 52.596 52.596 52.285 0.311 RESID 6 (A): CB 18.902 18.902 18.968 -0.066 RESID 6 (A): H 8.308 8.308 7.259 1.049 RESID 7 (A): N 122.285 122.285 122.164 0.121 RESID 7 (A): HA 4.214 4.214 4.274 -0.060 RESID 7 (A): C 177.679 177.679 177.477 0.202 RESID 7 (A): CA 52.554 52.554 52.797 -0.243 RESID 7 (A): CB 18.895 18.895 19.407 -0.511 RESID 7 (A): H 8.158 8.158 7.336 0.822 RESID 8 (D): N 118.260 118.260 122.243 -3.983 RESID 8 (D): HA 4.565 4.565 4.625 -0.060 RESID 8 (D): C 176.337 176.337 176.477 -0.140 RESID 8 (D): CA 53.840 53.840 54.139 -0.299 RESID 8 (D): CB 40.532 40.532 41.177 -0.645 RESID 8 (D): H 8.143 8.143 8.529 -0.386 RESID 9 (M): N 120.030 120.030 116.501 3.529 RESID 9 (M): HA 4.394 4.394 4.152 0.242 RESID 9 (M): C 176.396 176.396 176.165 0.231 RESID 9 (M): CA 55.336 55.336 56.478 -1.142 RESID 9 (M): CB 32.471 32.471 30.872 1.599 RESID 9 (M): H 8.141 8.141 8.084 0.057 RESID 10 (E): N 120.623 120.623 118.400 2.223 RESID 10 (E): HA 4.154 4.154 4.122 0.032 RESID 10 (E): C 176.190 176.190 175.426 0.764 RESID 10 (E): CA 56.674 56.674 57.367 -0.694 RESID 10 (E): CB 29.607 29.607 29.941 -0.334 RESID 10 (E): H 8.292 8.292 8.423 -0.131 RESID 11 (H): N 117.798 117.798 116.528 1.270 RESID 11 (H): HA 4.674 4.674 4.815 -0.141 RESID 11 (H): C 173.434 173.434 174.752 -1.318 RESID 11 (H): CA 54.260 54.260 55.508 -1.248 RESID 11 (H): CB 28.816 28.816 30.098 -1.282 RESID 11 (H): H 8.230 8.230 7.726 0.504 RESID 12 (C): N 123.037 123.037 121.947 1.090 RESID 12 (C): HA 4.480 4.480 4.841 -0.361 RESID 12 (C): C 171.960 171.960 172.777 -0.817 RESID 12 (C): CA 55.284 55.284 57.919 -2.635 RESID 12 (C): CB 41.280 41.280 30.075 11.205 RESID 12 (C): H 8.568 8.568 8.706 -0.138 RESID 13 (A): N 126.606 126.606 123.231 3.375 RESID 13 (A): HA 4.423 4.423 4.663 -0.240 RESID 13 (A): C 175.866 175.866 176.156 -0.290 RESID 13 (A): CA 51.636 51.636 51.360 0.276 RESID 13 (A): CB 21.355 21.355 21.625 -0.271 RESID 13 (A): H 7.778 7.778 8.342 -0.564 RESID 14 (D): N 121.969 121.969 120.747 1.222 RESID 14 (D): HA 4.923 4.923 4.464 0.459 RESID 14 (D): C 177.310 177.310 175.906 1.404 RESID 14 (D): CA 53.827 53.827 52.899 0.928 RESID 14 (D): CB 40.869 40.869 41.201 -0.332 RESID 14 (D): H 8.604 8.604 8.401 0.203 RESID 15 (E): N 125.948 125.948 121.596 4.352 RESID 15 (E): HA 4.314 4.314 4.166 0.148 RESID 15 (E): C 177.531 177.531 177.003 0.528 RESID 15 (E): CA 56.341 56.341 57.229 -0.888 RESID 15 (E): CB 29.836 29.836 30.942 -1.106 RESID 15 (E): H 9.520 9.520 8.471 1.049 RESID 16 (K): N 126.434 126.434 122.903 3.531 RESID 16 (K): HA 4.167 4.167 4.252 -0.085 RESID 16 (K): C 177.399 177.399 177.286 0.113 RESID 16 (K): CA 58.312 58.312 58.019 0.293 RESID 16 (K): CB 32.303 32.303 32.428 -0.125 RESID 16 (K): H 8.591 8.591 8.653 -0.062 RESID 17 (N): N 115.939 115.939 117.177 -1.238 RESID 17 (N): HA 4.742 4.742 4.776 -0.034 RESID 17 (N): C 173.861 173.861 174.330 -0.469 RESID 17 (N): CA 53.245 53.245 53.683 -0.438 RESID 17 (N): CB 37.964 37.964 39.264 -1.300 RESID 17 (N): H 9.019 9.019 7.966 1.053 RESID 18 (F): N 122.971 122.971 120.402 2.569 RESID 18 (F): HA 4.249 4.249 4.553 -0.304 RESID 18 (F): C 174.716 174.716 174.028 0.688 RESID 18 (F): CA 57.809 57.809 57.058 0.751 RESID 18 (F): CB 41.528 41.528 41.256 0.272 RESID 18 (F): H 7.851 7.851 7.593 0.258 RESID 19 (D): N 126.991 126.991 127.929 -0.938 RESID 19 (D): HA 4.882 4.882 4.634 0.248 RESID 19 (D): C 176.264 176.264 176.213 0.051 RESID 19 (D): CA 51.600 51.600 53.481 -1.881 RESID 19 (D): CB 38.276 38.276 39.119 -0.843 RESID 19 (D): H 8.001 8.001 8.133 -0.132 RESID 20 (C): N 125.111 125.111 122.796 2.315 RESID 20 (C): HA 4.764 4.764 4.592 0.172 RESID 20 (C): C 176.853 176.853 176.610 0.243 RESID 20 (C): CA 57.204 57.204 60.917 -3.713 RESID 20 (C): CB 38.893 38.893 27.375 11.518 RESID 20 (C): H 8.487 8.487 8.215 0.272 RESID 21 (R): N 121.691 121.691 121.044 0.647 RESID 21 (R): HA 3.963 3.963 4.005 -0.042 RESID 21 (R): C 178.814 178.814 178.073 0.741 RESID 21 (R): CA 59.324 59.324 59.471 -0.147 RESID 21 (R): CB 28.789 28.789 29.672 -0.882 RESID 21 (R): H 8.632 8.632 8.466 0.166 RESID 22 (R): N 121.608 121.608 118.278 3.330 RESID 22 (R): HA 3.854 3.854 4.068 -0.214 RESID 22 (R): C 178.224 178.224 178.186 0.038 RESID 22 (R): CA 58.746 58.746 59.444 -0.698 RESID 22 (R): CB 29.730 29.730 29.899 -0.169 RESID 22 (R): H 7.715 7.715 8.384 -0.669 RESID 23 (S): N 116.868 116.868 116.150 0.718 RESID 23 (S): HA 4.343 4.343 4.309 0.034 RESID 23 (S): C 176.057 176.057 176.623 -0.566 RESID 23 (S): CA 63.704 63.704 61.356 2.348 RESID 23 (S): CB 63.778 63.778 62.995 0.784 RESID 23 (S): H 7.396 7.396 8.027 -0.631 RESID 24 (L): N 122.517 122.517 124.424 -1.907 RESID 24 (L): HA 4.217 4.217 4.268 -0.051 RESID 24 (L): C 181.511 181.511 179.035 2.476 RESID 24 (L): CA 57.641 57.641 57.760 -0.118 RESID 24 (L): CB 41.548 41.548 41.950 -0.403 RESID 24 (L): H 8.359 8.359 8.879 -0.520 RESID 25 (R): N 120.439 120.439 119.040 1.399 RESID 25 (R): HA 4.043 4.043 4.058 -0.015 RESID 25 (R): C 177.458 177.458 177.757 -0.299 RESID 25 (R): CA 58.463 58.463 58.686 -0.223 RESID 25 (R): CB 29.743 29.743 29.555 0.188 RESID 25 (R): H 8.055 8.055 8.423 -0.368 RESID 26 (N): N 116.132 116.132 115.880 0.252 RESID 26 (N): HA 4.699 4.699 4.715 -0.016 RESID 26 (N): C 175.704 175.704 175.506 0.198 RESID 26 (N): CA 52.841 52.841 53.297 -0.456 RESID 26 (N): CB 38.803 38.803 38.121 0.682 RESID 26 (N): H 8.145 8.145 7.772 0.373 RESID 27 (G): N 106.366 106.366 107.378 -1.012 RESID 27 (G): C 177.045 177.045 175.640 1.405 RESID 27 (G): CA 45.643 45.643 45.788 -0.145 RESID 27 (G): H 7.682 7.682 7.892 -0.210 RESID 28 (D): N 120.906 120.906 121.712 -0.806 RESID 28 (D): HA 4.346 4.346 4.447 -0.101 RESID 28 (D): C 177.885 177.885 177.872 0.013 RESID 28 (D): CA 57.373 57.373 57.052 0.321 RESID 28 (D): CB 41.212 41.212 40.956 0.256 RESID 28 (D): H 8.422 8.422 8.867 -0.445 RESID 29 (C): N 112.883 112.883 114.617 -1.734 RESID 29 (C): HA 4.223 4.223 4.484 -0.261 RESID 29 (C): C 174.539 174.539 175.744 -1.205 RESID 29 (C): CA 54.702 54.702 59.854 -5.152 RESID 29 (C): CB 33.480 33.480 26.490 6.990 RESID 29 (C): H 8.230 8.230 8.484 -0.254 RESID 30 (D): N 115.191 115.191 117.644 -2.453 RESID 30 (D): HA 4.905 4.905 4.763 0.142 RESID 30 (D): C 174.245 174.245 175.117 -0.872 RESID 30 (D): CA 52.794 52.794 54.256 -1.462 RESID 30 (D): CB 42.028 42.028 40.944 1.084 RESID 30 (D): H 7.303 7.303 8.096 -0.793 RESID 31 (N): N 119.001 119.001 119.286 -0.285 RESID 31 (N): HA 4.826 4.826 4.876 -0.050 RESID 31 (N): C 176.706 176.706 176.026 0.680 RESID 31 (N): CA 51.456 51.456 52.194 -0.738 RESID 31 (N): CB 39.474 39.474 39.740 -0.266 RESID 31 (N): H 7.137 7.137 7.750 -0.613 RESID 32 (D): N 128.541 128.541 127.211 1.330 RESID 32 (D): HA 4.350 4.350 4.357 -0.007 RESID 32 (D): C 177.752 177.752 176.983 0.769 RESID 32 (D): CA 57.559 57.559 57.337 0.222 RESID 32 (D): CB 40.323 40.323 40.696 -0.373 RESID 32 (D): H 9.301 9.301 9.006 0.295 RESID 33 (D): N 117.374 117.374 118.075 -0.701 RESID 33 (D): HA 4.591 4.591 4.515 0.076 RESID 33 (D): C 177.369 177.369 177.287 0.082 RESID 33 (D): CA 56.029 56.029 56.204 -0.175 RESID 33 (D): CB 40.487 40.487 41.346 -0.859 RESID 33 (D): H 8.350 8.350 8.015 0.335 RESID 34 (K): N 116.891 116.891 117.313 -0.422 RESID 34 (K): HA 4.817 4.817 4.526 0.291 RESID 34 (K): C 175.969 175.969 177.878 -1.909 RESID 34 (K): CA 54.197 54.197 56.025 -1.828 RESID 34 (K): CB 33.697 33.697 33.114 0.583 RESID 34 (K): H 7.923 7.923 7.816 0.107 RESID 35 (L): N 121.373 121.373 122.334 -0.961 RESID 35 (L): HA 4.120 4.120 4.136 -0.016 RESID 35 (L): C 179.683 179.683 178.296 1.387 RESID 35 (L): CA 58.767 58.767 58.929 -0.162 RESID 35 (L): CB 42.354 42.354 41.759 0.595 RESID 35 (L): H 7.205 7.205 8.265 -1.060 RESID 36 (L): N 119.471 119.471 119.131 0.340 RESID 36 (L): HA 4.025 4.025 3.966 0.059 RESID 36 (L): C 179.890 179.890 178.262 1.628 RESID 36 (L): CA 57.683 57.683 58.281 -0.598 RESID 36 (L): CB 40.586 40.586 41.846 -1.260 RESID 36 (L): H 8.348 8.348 8.173 0.175 RESID 37 (E): N 120.392 120.392 119.392 1.000 RESID 37 (E): HA 4.061 4.061 4.045 0.016 RESID 37 (E): C 179.035 179.035 179.111 -0.076 RESID 37 (E): CA 59.318 59.318 59.716 -0.398 RESID 37 (E): CB 29.679 29.679 29.440 0.239 RESID 37 (E): H 8.097 8.097 8.233 -0.136 RESID 38 (M): N 118.342 118.342 118.271 0.071 RESID 38 (M): HA 4.445 4.445 4.431 0.014 RESID 38 (M): C 179.256 179.256 179.237 0.019 RESID 38 (M): CA 56.610 56.610 57.212 -0.601 RESID 38 (M): CB 34.840 34.840 31.752 3.088 RESID 38 (M): H 9.155 9.155 8.737 0.418 RESID 39 (G): N 106.622 106.622 106.311 0.311 RESID 39 (G): C 173.758 173.758 175.324 -1.566 RESID 39 (G): CA 46.432 46.432 46.945 -0.513 RESID 39 (G): H 8.440 8.440 8.500 -0.060 RESID 40 (Y): N 118.149 118.149 120.559 -2.410 RESID 40 (Y): HA 4.346 4.346 4.207 0.139 RESID 40 (Y): C 177.030 177.030 176.101 0.929 RESID 40 (Y): CA 59.352 59.352 60.634 -1.282 RESID 40 (Y): CB 38.824 38.824 39.434 -0.610 RESID 40 (Y): H 7.273 7.273 7.651 -0.378 RESID 41 (Y): N 114.236 114.236 114.546 -0.310 RESID 41 (Y): HA 4.264 4.264 4.281 -0.017 RESID 41 (Y): C 176.735 176.735 175.495 1.240 RESID 41 (Y): CA 60.472 60.472 61.403 -0.931 RESID 41 (Y): CB 40.328 40.328 39.274 1.054 RESID 41 (Y): H 8.406 8.406 8.410 -0.004 RESID 42 (C): N 114.860 114.860 115.203 -0.343 RESID 42 (C): HA 5.867 5.867 4.930 0.937 RESID 42 (C): CA 52.180 52.180 56.347 -4.167 RESID 42 (C): CB 42.060 42.060 26.861 15.199 RESID 42 (C): H 8.263 8.263 7.535 0.728 RESID 43 (P): HA 4.110 4.110 4.348 -0.238 RESID 43 (P): C 178.696 178.696 177.786 0.910 RESID 43 (P): CA 65.933 65.933 65.456 0.477 RESID 43 (P): CB 30.667 30.667 32.403 -1.736 RESID 44 (V): N 119.320 119.320 117.595 1.725 RESID 44 (V): HA 3.950 3.950 3.905 0.045 RESID 44 (V): C 181.231 181.231 178.212 3.019 RESID 44 (V): CA 65.088 65.088 66.324 -1.236 RESID 44 (V): CB 31.012 31.012 31.153 -0.141 RESID 44 (V): H 7.765 7.765 8.366 -0.601 RESID 45 (T): N 123.436 123.436 115.910 7.526 RESID 45 (T): HA 3.932 3.932 4.075 -0.143 RESID 45 (T): C 176.057 176.057 174.872 1.185 RESID 45 (T): CA 68.006 68.006 65.218 2.788 RESID 45 (T): CB 68.067 68.067 68.521 -0.454 RESID 45 (T): H 9.493 9.493 7.961 1.532 RESID 46 (C): N 111.562 111.562 117.644 -6.082 RESID 46 (C): HA 4.704 4.704 4.280 0.424 RESID 46 (C): C 174.893 174.893 175.103 -0.210 RESID 46 (C): CA 51.191 51.191 58.415 -7.224 RESID 46 (C): CB 33.122 33.122 26.355 6.767 RESID 46 (C): H 8.217 8.217 7.575 0.642 RESID 47 (G): N 108.271 108.271 107.551 0.720 RESID 47 (G): C 175.247 175.247 174.837 0.410 RESID 47 (G): CA 46.221 46.221 45.464 0.757 RESID 47 (G): H 7.634 7.634 7.395 0.239 RESID 48 (F): N 119.119 119.119 116.768 2.351 RESID 48 (F): HA 4.711 4.711 4.806 -0.095 RESID 48 (F): C 175.748 175.748 176.354 -0.606 RESID 48 (F): CA 55.736 55.736 56.896 -1.160 RESID 48 (F): CB 37.919 37.919 40.055 -2.136 RESID 48 (F): H 8.782 8.782 8.570 0.212 RESID 49 (C): N 113.564 113.564 118.016 -4.452 RESID 49 (C): HA 4.809 4.809 4.605 0.204 RESID 49 (C): C 171.710 171.710 172.922 -1.212 RESID 49 (C): CA 53.634 53.634 58.083 -4.449 RESID 49 (C): CB 45.018 45.018 31.261 13.757 RESID 49 (C): H 7.766 7.766 7.818 -0.052 RESID 50 (E): N 121.996 121.996 121.774 0.222 RESID 50 (E): HA 4.783 4.783 4.853 -0.070 RESID 50 (E): CA 52.381 52.381 54.346 -1.965 RESID 50 (E): CB 30.194 30.194 30.873 -0.679 RESID 50 (E): H 8.507 8.507 8.871 -0.364 N HA C CA CB H RESID 3 (I): -2.933 0.150 -0.826 -0.708 0.288 -0.443 RESID 4 (R): 4.931 0.144 -1.536 -2.034 0.813 0.323 RESID 5 (T): -0.208 0.090 -0.438 -1.508 1.169 0.754 RESID 6 (A): 2.581 -0.010 0.133 0.311 -0.066 1.049 RESID 7 (A): 0.121 -0.060 0.202 -0.243 -0.511 0.822 RESID 8 (D): -3.983 -0.060 -0.140 -0.299 -0.645 -0.386 RESID 9 (M): 3.529 0.242 0.231 -1.142 1.599 0.057 RESID 10 (E): 2.223 0.032 0.764 -0.694 -0.334 -0.131 RESID 11 (H): 1.270 -0.141 -1.318 -1.248 -1.282 0.504 RESID 12 (C): 1.090 -0.361 -0.817 -2.635 11.205 -0.138 RESID 13 (A): 3.375 -0.240 -0.290 0.276 -0.271 -0.564 RESID 14 (D): 1.222 0.459 1.404 0.928 -0.332 0.203 RESID 15 (E): 4.352 0.148 0.528 -0.888 -1.106 1.049 RESID 16 (K): 3.531 -0.085 0.113 0.293 -0.125 -0.062 RESID 17 (N): -1.238 -0.034 -0.469 -0.438 -1.300 1.053 RESID 18 (F): 2.569 -0.304 0.688 0.751 0.272 0.258 RESID 19 (D): -0.938 0.248 0.051 -1.881 -0.843 -0.132 RESID 20 (C): 2.315 0.172 0.243 -3.713 11.518 0.272 RESID 21 (R): 0.647 -0.042 0.741 -0.147 -0.882 0.166 RESID 22 (R): 3.330 -0.214 0.038 -0.698 -0.169 -0.669 RESID 23 (S): 0.718 0.034 -0.566 2.348 0.784 -0.631 RESID 24 (L): -1.907 -0.051 2.476 -0.118 -0.403 -0.520 RESID 25 (R): 1.399 -0.015 -0.299 -0.223 0.188 -0.368 RESID 26 (N): 0.252 -0.016 0.198 -0.456 0.682 0.373 RESID 27 (G): -1.012 ----- 1.405 -0.145 ----- -0.210 RESID 28 (D): -0.806 -0.101 0.013 0.321 0.256 -0.445 RESID 29 (C): -1.734 -0.261 -1.205 -5.152 6.990 -0.254 RESID 30 (D): -2.453 0.142 -0.872 -1.462 1.084 -0.793 RESID 31 (N): -0.285 -0.050 0.680 -0.738 -0.266 -0.613 RESID 32 (D): 1.330 -0.007 0.769 0.222 -0.373 0.295 RESID 33 (D): -0.701 0.076 0.082 -0.175 -0.859 0.335 RESID 34 (K): -0.422 0.291 -1.909 -1.828 0.583 0.107 RESID 35 (L): -0.961 -0.016 1.387 -0.162 0.595 -1.060 RESID 36 (L): 0.340 0.059 1.628 -0.598 -1.260 0.175 RESID 37 (E): 1.000 0.016 -0.076 -0.398 0.239 -0.136 RESID 38 (M): 0.071 0.014 0.019 -0.601 3.088 0.418 RESID 39 (G): 0.311 ----- -1.566 -0.513 ----- -0.060 RESID 40 (Y): -2.410 0.139 0.929 -1.282 -0.610 -0.378 RESID 41 (Y): -0.310 -0.017 1.240 -0.931 1.054 -0.004 RESID 42 (C): -0.343 0.937 ----- -4.167 15.199 0.728 RESID 43 (P): ----- -0.238 0.910 0.477 -1.736 ----- RESID 44 (V): 1.725 0.045 3.019 -1.236 -0.141 -0.601 RESID 45 (T): 7.526 -0.143 1.185 2.788 -0.454 1.532 RESID 46 (C): -6.082 0.424 -0.210 -7.224 6.767 0.642 RESID 47 (G): 0.720 ----- 0.410 0.757 ----- 0.239 RESID 48 (F): 2.351 -0.095 -0.606 -1.160 -2.136 0.212 RESID 49 (C): -4.452 0.204 -1.212 -4.449 13.757 -0.052 RESID 50 (E): 0.222 -0.070 ----- -1.965 -0.679 -0.364 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 48 Average Difference: -0.446 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 52 Average Difference: -0.050 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 47 Average Difference: -0.116 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.943 ppm Count: 49 Average Difference: 0.883 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 4.200 ppm Count: 46 Average Difference: -1.307 +/- 4.036 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 48 Average Difference: -0.058 +/- 0.546 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.765 0.074 RESID 2 (D): HA 4.685 4.685 4.717 -0.032 RESID 2 (D): C 175.735 175.735 176.865 -1.130 RESID 2 (D): CA 53.965 53.965 53.705 0.261 RESID 2 (D): CB 41.031 41.031 41.642 -0.611 RESID 2 (D): H 8.735 8.735 8.445 0.290 RESID 3 (I): N 121.374 121.374 123.020 -1.646 RESID 3 (I): HA 4.109 4.109 3.938 0.171 RESID 3 (I): C 176.131 176.131 177.174 -1.043 RESID 3 (I): CA 60.961 60.961 62.369 -1.408 RESID 3 (I): CB 38.238 38.238 37.946 0.292 RESID 3 (I): H 8.204 8.204 8.327 -0.123 RESID 4 (R): N 124.665 124.665 120.451 4.214 RESID 4 (R): HA 4.361 4.361 4.216 0.145 RESID 4 (R): C 176.279 176.279 177.997 -1.718 RESID 4 (R): CA 55.740 55.740 58.010 -2.270 RESID 4 (R): CB 30.577 30.577 29.578 1.000 RESID 4 (R): H 8.378 8.378 8.168 0.210 RESID 5 (T): N 114.675 114.675 114.880 -0.205 RESID 5 (T): HA 4.340 4.340 4.322 0.018 RESID 5 (T): C 174.362 174.362 174.974 -0.612 RESID 5 (T): CA 61.127 61.127 62.372 -1.245 RESID 5 (T): CB 69.840 69.840 68.774 1.066 RESID 5 (T): H 8.200 8.200 7.455 0.745 RESID 6 (A): N 125.610 125.610 124.251 1.359 RESID 6 (A): HA 4.249 4.249 4.329 -0.080 RESID 6 (A): C 177.708 177.708 177.775 -0.067 RESID 6 (A): CA 52.596 52.596 51.976 0.620 RESID 6 (A): CB 18.902 18.902 19.052 -0.149 RESID 6 (A): H 8.308 8.308 7.263 1.045 RESID 7 (A): N 122.285 122.285 122.916 -0.631 RESID 7 (A): HA 4.214 4.214 4.136 0.078 RESID 7 (A): C 177.679 177.679 177.414 0.265 RESID 7 (A): CA 52.554 52.554 52.635 -0.081 RESID 7 (A): CB 18.895 18.895 19.180 -0.285 RESID 7 (A): H 8.158 8.158 7.476 0.682 RESID 8 (D): N 118.260 118.260 123.126 -4.866 RESID 8 (D): HA 4.565 4.565 4.756 -0.191 RESID 8 (D): C 176.337 176.337 177.069 -0.732 RESID 8 (D): CA 53.840 53.840 54.379 -0.539 RESID 8 (D): CB 40.532 40.532 41.297 -0.765 RESID 8 (D): H 8.143 8.143 8.581 -0.438 RESID 9 (M): N 120.030 120.030 117.528 2.502 RESID 9 (M): HA 4.394 4.394 4.327 0.067 RESID 9 (M): C 176.396 176.396 176.782 -0.386 RESID 9 (M): CA 55.336 55.336 56.268 -0.932 RESID 9 (M): CB 32.471 32.471 31.670 0.801 RESID 9 (M): H 8.141 8.141 7.973 0.168 RESID 10 (E): N 120.623 120.623 119.316 1.307 RESID 10 (E): HA 4.154 4.154 4.038 0.116 RESID 10 (E): C 176.190 176.190 176.445 -0.255 RESID 10 (E): CA 56.674 56.674 57.531 -0.857 RESID 10 (E): CB 29.607 29.607 29.706 -0.098 RESID 10 (E): H 8.292 8.292 8.224 0.068 RESID 11 (H): N 117.798 117.798 119.080 -1.282 RESID 11 (H): HA 4.674 4.674 4.683 -0.009 RESID 11 (H): C 173.434 173.434 174.608 -1.174 RESID 11 (H): CA 54.260 54.260 56.276 -2.016 RESID 11 (H): CB 28.816 28.816 30.083 -1.267 RESID 11 (H): H 8.230 8.230 7.469 0.761 RESID 12 (C): N 123.037 123.037 123.786 -0.749 RESID 12 (C): HA 4.480 4.480 4.637 -0.157 RESID 12 (C): C 171.960 171.960 173.293 -1.333 RESID 12 (C): CA 55.284 55.284 58.868 -3.584 RESID 12 (C): CB 41.280 41.280 28.096 13.184 RESID 12 (C): H 8.568 8.568 8.537 0.031 RESID 13 (A): N 126.606 126.606 125.904 0.702 RESID 13 (A): HA 4.423 4.423 4.598 -0.175 RESID 13 (A): C 175.866 175.866 175.714 0.152 RESID 13 (A): CA 51.636 51.636 51.112 0.524 RESID 13 (A): CB 21.355 21.355 21.890 -0.535 RESID 13 (A): H 7.778 7.778 8.310 -0.532 RESID 14 (D): N 121.969 121.969 121.699 0.270 RESID 14 (D): HA 4.923 4.923 4.477 0.446 RESID 14 (D): C 177.310 177.310 175.938 1.372 RESID 14 (D): CA 53.827 53.827 53.178 0.649 RESID 14 (D): CB 40.869 40.869 41.529 -0.660 RESID 14 (D): H 8.604 8.604 8.501 0.103 RESID 15 (E): N 125.948 125.948 120.153 5.795 RESID 15 (E): HA 4.314 4.314 4.183 0.131 RESID 15 (E): C 177.531 177.531 177.386 0.145 RESID 15 (E): CA 56.341 56.341 56.796 -0.455 RESID 15 (E): CB 29.836 29.836 31.411 -1.575 RESID 15 (E): H 9.520 9.520 8.628 0.892 RESID 16 (K): N 126.434 126.434 123.132 3.302 RESID 16 (K): HA 4.167 4.167 4.257 -0.090 RESID 16 (K): C 177.399 177.399 177.118 0.281 RESID 16 (K): CA 58.312 58.312 58.105 0.207 RESID 16 (K): CB 32.303 32.303 32.464 -0.161 RESID 16 (K): H 8.591 8.591 8.681 -0.090 RESID 17 (N): N 115.939 115.939 116.836 -0.897 RESID 17 (N): HA 4.742 4.742 4.750 -0.008 RESID 17 (N): C 173.861 173.861 174.393 -0.532 RESID 17 (N): CA 53.245 53.245 53.741 -0.496 RESID 17 (N): CB 37.964 37.964 38.967 -1.003 RESID 17 (N): H 9.019 9.019 8.092 0.927 RESID 18 (F): N 122.971 122.971 120.271 2.700 RESID 18 (F): HA 4.249 4.249 4.558 -0.309 RESID 18 (F): C 174.716 174.716 173.973 0.743 RESID 18 (F): CA 57.809 57.809 56.930 0.879 RESID 18 (F): CB 41.528 41.528 41.288 0.240 RESID 18 (F): H 7.851 7.851 7.572 0.279 RESID 19 (D): N 126.991 126.991 128.072 -1.081 RESID 19 (D): HA 4.882 4.882 4.606 0.276 RESID 19 (D): C 176.264 176.264 176.156 0.108 RESID 19 (D): CA 51.600 51.600 53.611 -2.011 RESID 19 (D): CB 38.276 38.276 39.019 -0.743 RESID 19 (D): H 8.001 8.001 8.156 -0.155 RESID 20 (C): N 125.111 125.111 122.440 2.671 RESID 20 (C): HA 4.764 4.764 4.611 0.153 RESID 20 (C): C 176.853 176.853 176.674 0.179 RESID 20 (C): CA 57.204 57.204 61.011 -3.807 RESID 20 (C): CB 38.893 38.893 27.298 11.595 RESID 20 (C): H 8.487 8.487 8.303 0.184 RESID 21 (R): N 121.691 121.691 120.954 0.737 RESID 21 (R): HA 3.963 3.963 4.020 -0.057 RESID 21 (R): C 178.814 178.814 178.052 0.762 RESID 21 (R): CA 59.324 59.324 59.476 -0.152 RESID 21 (R): CB 28.789 28.789 29.682 -0.893 RESID 21 (R): H 8.632 8.632 8.450 0.182 RESID 22 (R): N 121.608 121.608 118.518 3.090 RESID 22 (R): HA 3.854 3.854 4.058 -0.204 RESID 22 (R): C 178.224 178.224 178.365 -0.141 RESID 22 (R): CA 58.746 58.746 59.424 -0.678 RESID 22 (R): CB 29.730 29.730 29.908 -0.178 RESID 22 (R): H 7.715 7.715 8.335 -0.620 RESID 23 (S): N 116.868 116.868 115.953 0.915 RESID 23 (S): HA 4.343 4.343 4.238 0.105 RESID 23 (S): C 176.057 176.057 176.744 -0.687 RESID 23 (S): CA 63.704 63.704 61.521 2.183 RESID 23 (S): CB 63.778 63.778 63.581 0.196 RESID 23 (S): H 7.396 7.396 8.026 -0.630 RESID 24 (L): N 122.517 122.517 124.690 -2.173 RESID 24 (L): HA 4.217 4.217 4.222 -0.005 RESID 24 (L): C 181.511 181.511 178.871 2.640 RESID 24 (L): CA 57.641 57.641 57.682 -0.041 RESID 24 (L): CB 41.548 41.548 42.011 -0.463 RESID 24 (L): H 8.359 8.359 8.701 -0.342 RESID 25 (R): N 120.439 120.439 119.107 1.332 RESID 25 (R): HA 4.043 4.043 4.044 -0.001 RESID 25 (R): C 177.458 177.458 177.743 -0.285 RESID 25 (R): CA 58.463 58.463 58.718 -0.255 RESID 25 (R): CB 29.743 29.743 29.534 0.209 RESID 25 (R): H 8.055 8.055 8.454 -0.399 RESID 26 (N): N 116.132 116.132 115.865 0.267 RESID 26 (N): HA 4.699 4.699 4.722 -0.023 RESID 26 (N): C 175.704 175.704 175.517 0.187 RESID 26 (N): CA 52.841 52.841 53.219 -0.378 RESID 26 (N): CB 38.803 38.803 38.136 0.666 RESID 26 (N): H 8.145 8.145 7.767 0.378 RESID 27 (G): N 106.366 106.366 107.411 -1.045 RESID 27 (G): C 177.045 177.045 175.666 1.379 RESID 27 (G): CA 45.643 45.643 45.837 -0.194 RESID 27 (G): H 7.682 7.682 7.989 -0.307 RESID 28 (D): N 120.906 120.906 121.694 -0.788 RESID 28 (D): HA 4.346 4.346 4.444 -0.098 RESID 28 (D): C 177.885 177.885 177.932 -0.047 RESID 28 (D): CA 57.373 57.373 57.008 0.365 RESID 28 (D): CB 41.212 41.212 40.922 0.291 RESID 28 (D): H 8.422 8.422 8.849 -0.427 RESID 29 (C): N 112.883 112.883 114.393 -1.510 RESID 29 (C): HA 4.223 4.223 4.485 -0.262 RESID 29 (C): C 174.539 174.539 175.691 -1.152 RESID 29 (C): CA 54.702 54.702 59.817 -5.115 RESID 29 (C): CB 33.480 33.480 26.505 6.975 RESID 29 (C): H 8.230 8.230 8.481 -0.251 RESID 30 (D): N 115.191 115.191 117.474 -2.283 RESID 30 (D): HA 4.905 4.905 4.757 0.148 RESID 30 (D): C 174.245 174.245 175.159 -0.914 RESID 30 (D): CA 52.794 52.794 54.328 -1.534 RESID 30 (D): CB 42.028 42.028 41.014 1.014 RESID 30 (D): H 7.303 7.303 8.081 -0.778 RESID 31 (N): N 119.001 119.001 119.739 -0.738 RESID 31 (N): HA 4.826 4.826 4.851 -0.025 RESID 31 (N): C 176.706 176.706 175.428 1.278 RESID 31 (N): CA 51.456 51.456 52.302 -0.846 RESID 31 (N): CB 39.474 39.474 39.634 -0.160 RESID 31 (N): H 7.137 7.137 7.734 -0.597 RESID 32 (D): N 128.541 128.541 126.413 2.128 RESID 32 (D): HA 4.350 4.350 4.315 0.035 RESID 32 (D): C 177.752 177.752 177.182 0.570 RESID 32 (D): CA 57.559 57.559 57.337 0.222 RESID 32 (D): CB 40.323 40.323 40.686 -0.363 RESID 32 (D): H 9.301 9.301 8.919 0.382 RESID 33 (D): N 117.374 117.374 118.097 -0.723 RESID 33 (D): HA 4.591 4.591 4.499 0.092 RESID 33 (D): C 177.369 177.369 177.230 0.139 RESID 33 (D): CA 56.029 56.029 56.015 0.014 RESID 33 (D): CB 40.487 40.487 41.175 -0.688 RESID 33 (D): H 8.350 8.350 8.049 0.301 RESID 34 (K): N 116.891 116.891 117.472 -0.581 RESID 34 (K): HA 4.817 4.817 4.539 0.278 RESID 34 (K): C 175.969 175.969 178.084 -2.115 RESID 34 (K): CA 54.197 54.197 55.978 -1.781 RESID 34 (K): CB 33.697 33.697 33.228 0.469 RESID 34 (K): H 7.923 7.923 7.782 0.141 RESID 35 (L): N 121.373 121.373 122.475 -1.102 RESID 35 (L): HA 4.120 4.120 4.114 0.006 RESID 35 (L): C 179.683 179.683 178.312 1.371 RESID 35 (L): CA 58.767 58.767 59.017 -0.250 RESID 35 (L): CB 42.354 42.354 41.754 0.600 RESID 35 (L): H 7.205 7.205 8.335 -1.130 RESID 36 (L): N 119.471 119.471 118.952 0.519 RESID 36 (L): HA 4.025 4.025 3.969 0.056 RESID 36 (L): C 179.890 179.890 178.293 1.597 RESID 36 (L): CA 57.683 57.683 58.235 -0.552 RESID 36 (L): CB 40.586 40.586 41.842 -1.256 RESID 36 (L): H 8.348 8.348 8.162 0.186 RESID 37 (E): N 120.392 120.392 119.413 0.979 RESID 37 (E): HA 4.061 4.061 4.027 0.034 RESID 37 (E): C 179.035 179.035 179.119 -0.084 RESID 37 (E): CA 59.318 59.318 59.741 -0.423 RESID 37 (E): CB 29.679 29.679 29.455 0.224 RESID 37 (E): H 8.097 8.097 8.217 -0.120 RESID 38 (M): N 118.342 118.342 118.624 -0.282 RESID 38 (M): HA 4.445 4.445 4.396 0.049 RESID 38 (M): C 179.256 179.256 179.428 -0.172 RESID 38 (M): CA 56.610 56.610 57.289 -0.679 RESID 38 (M): CB 34.840 34.840 31.723 3.117 RESID 38 (M): H 9.155 9.155 8.789 0.366 RESID 39 (G): N 106.622 106.622 106.802 -0.180 RESID 39 (G): C 173.758 173.758 175.367 -1.609 RESID 39 (G): CA 46.432 46.432 47.218 -0.786 RESID 39 (G): H 8.440 8.440 8.535 -0.095 RESID 40 (Y): N 118.149 118.149 120.409 -2.260 RESID 40 (Y): HA 4.346 4.346 4.245 0.101 RESID 40 (Y): C 177.030 177.030 175.991 1.039 RESID 40 (Y): CA 59.352 59.352 60.717 -1.365 RESID 40 (Y): CB 38.824 38.824 39.449 -0.625 RESID 40 (Y): H 7.273 7.273 7.653 -0.380 RESID 41 (Y): N 114.236 114.236 114.238 -0.002 RESID 41 (Y): HA 4.264 4.264 4.306 -0.042 RESID 41 (Y): C 176.735 176.735 175.459 1.276 RESID 41 (Y): CA 60.472 60.472 61.387 -0.915 RESID 41 (Y): CB 40.328 40.328 39.339 0.989 RESID 41 (Y): H 8.406 8.406 8.434 -0.028 RESID 42 (C): N 114.860 114.860 115.701 -0.841 RESID 42 (C): HA 5.867 5.867 4.936 0.931 RESID 42 (C): CA 52.180 52.180 56.376 -4.196 RESID 42 (C): CB 42.060 42.060 26.978 15.082 RESID 42 (C): H 8.263 8.263 8.048 0.215 RESID 43 (P): HA 4.110 4.110 4.360 -0.250 RESID 43 (P): C 178.696 178.696 177.977 0.719 RESID 43 (P): CA 65.933 65.933 65.592 0.341 RESID 43 (P): CB 30.667 30.667 32.479 -1.812 RESID 44 (V): N 119.320 119.320 117.737 1.583 RESID 44 (V): HA 3.950 3.950 4.078 -0.128 RESID 44 (V): C 181.231 181.231 178.451 2.780 RESID 44 (V): CA 65.088 65.088 65.577 -0.489 RESID 44 (V): CB 31.012 31.012 31.543 -0.531 RESID 44 (V): H 7.765 7.765 8.232 -0.467 RESID 45 (T): N 123.436 123.436 115.616 7.820 RESID 45 (T): HA 3.932 3.932 4.015 -0.083 RESID 45 (T): C 176.057 176.057 174.835 1.222 RESID 45 (T): CA 68.006 68.006 65.433 2.573 RESID 45 (T): CB 68.067 68.067 68.524 -0.457 RESID 45 (T): H 9.493 9.493 7.905 1.588 RESID 46 (C): N 111.562 111.562 117.819 -6.257 RESID 46 (C): HA 4.704 4.704 4.254 0.450 RESID 46 (C): C 174.893 174.893 175.192 -0.299 RESID 46 (C): CA 51.191 51.191 58.391 -7.200 RESID 46 (C): CB 33.122 33.122 25.919 7.203 RESID 46 (C): H 8.217 8.217 7.557 0.660 RESID 47 (G): N 108.271 108.271 107.576 0.695 RESID 47 (G): C 175.247 175.247 174.882 0.365 RESID 47 (G): CA 46.221 46.221 45.538 0.683 RESID 47 (G): H 7.634 7.634 7.557 0.077 RESID 48 (F): N 119.119 119.119 116.819 2.300 RESID 48 (F): HA 4.711 4.711 4.836 -0.125 RESID 48 (F): C 175.748 175.748 176.226 -0.478 RESID 48 (F): CA 55.736 55.736 56.691 -0.955 RESID 48 (F): CB 37.919 37.919 40.129 -2.210 RESID 48 (F): H 8.782 8.782 8.522 0.260 RESID 49 (C): N 113.564 113.564 116.896 -3.332 RESID 49 (C): HA 4.809 4.809 4.782 0.027 RESID 49 (C): C 171.710 171.710 173.095 -1.385 RESID 49 (C): CA 53.634 53.634 57.747 -4.113 RESID 49 (C): CB 45.018 45.018 30.489 14.529 RESID 49 (C): H 7.766 7.766 7.881 -0.115 RESID 50 (E): N 121.996 121.996 121.408 0.588 RESID 50 (E): HA 4.783 4.783 4.875 -0.092 RESID 50 (E): CA 52.381 52.381 53.879 -1.498 RESID 50 (E): CB 30.194 30.194 30.426 -0.232 RESID 50 (E): H 8.507 8.507 8.744 -0.237 N HA C CA CB H RESID 3 (I): -1.646 0.171 -1.043 -1.408 0.292 -0.123 RESID 4 (R): 4.214 0.145 -1.718 -2.270 1.000 0.210 RESID 5 (T): -0.205 0.018 -0.612 -1.245 1.066 0.745 RESID 6 (A): 1.359 -0.080 -0.067 0.620 -0.149 1.045 RESID 7 (A): -0.631 0.078 0.265 -0.081 -0.285 0.682 RESID 8 (D): -4.866 -0.191 -0.732 -0.539 -0.765 -0.438 RESID 9 (M): 2.502 0.067 -0.386 -0.932 0.801 0.168 RESID 10 (E): 1.307 0.116 -0.255 -0.857 -0.098 0.068 RESID 11 (H): -1.282 -0.009 -1.174 -2.016 -1.267 0.761 RESID 12 (C): -0.749 -0.157 -1.333 -3.584 13.184 0.031 RESID 13 (A): 0.702 -0.175 0.152 0.524 -0.535 -0.532 RESID 14 (D): 0.270 0.446 1.372 0.649 -0.660 0.103 RESID 15 (E): 5.795 0.131 0.145 -0.455 -1.575 0.892 RESID 16 (K): 3.302 -0.090 0.281 0.207 -0.161 -0.090 RESID 17 (N): -0.897 -0.008 -0.532 -0.496 -1.003 0.927 RESID 18 (F): 2.700 -0.309 0.743 0.879 0.240 0.279 RESID 19 (D): -1.081 0.276 0.108 -2.011 -0.743 -0.155 RESID 20 (C): 2.671 0.153 0.179 -3.807 11.595 0.184 RESID 21 (R): 0.737 -0.057 0.762 -0.152 -0.893 0.182 RESID 22 (R): 3.090 -0.204 -0.141 -0.678 -0.178 -0.620 RESID 23 (S): 0.915 0.105 -0.687 2.183 0.196 -0.630 RESID 24 (L): -2.173 -0.005 2.640 -0.041 -0.463 -0.342 RESID 25 (R): 1.332 -0.001 -0.285 -0.255 0.209 -0.399 RESID 26 (N): 0.267 -0.023 0.187 -0.378 0.666 0.378 RESID 27 (G): -1.045 ----- 1.379 -0.194 ----- -0.307 RESID 28 (D): -0.788 -0.098 -0.047 0.365 0.291 -0.427 RESID 29 (C): -1.510 -0.262 -1.152 -5.115 6.975 -0.251 RESID 30 (D): -2.283 0.148 -0.914 -1.534 1.014 -0.778 RESID 31 (N): -0.738 -0.025 1.278 -0.846 -0.160 -0.597 RESID 32 (D): 2.128 0.035 0.570 0.222 -0.363 0.382 RESID 33 (D): -0.723 0.092 0.139 0.014 -0.688 0.301 RESID 34 (K): -0.581 0.278 -2.115 -1.781 0.469 0.141 RESID 35 (L): -1.102 0.006 1.371 -0.250 0.600 -1.130 RESID 36 (L): 0.519 0.056 1.597 -0.552 -1.256 0.186 RESID 37 (E): 0.979 0.034 -0.084 -0.423 0.224 -0.120 RESID 38 (M): -0.282 0.049 -0.172 -0.679 3.117 0.366 RESID 39 (G): -0.180 ----- -1.609 -0.786 ----- -0.095 RESID 40 (Y): -2.260 0.101 1.039 -1.365 -0.625 -0.380 RESID 41 (Y): -0.002 -0.042 1.276 -0.915 0.989 -0.028 RESID 42 (C): -0.841 0.931 ----- -4.196 15.082 0.215 RESID 43 (P): ----- -0.250 0.719 0.341 -1.812 ----- RESID 44 (V): 1.583 -0.128 2.780 -0.489 -0.531 -0.467 RESID 45 (T): 7.820 -0.083 1.222 2.573 -0.457 1.588 RESID 46 (C): -6.257 0.450 -0.299 -7.200 7.203 0.660 RESID 47 (G): 0.695 ----- 0.365 0.683 ----- 0.077 RESID 48 (F): 2.300 -0.125 -0.478 -0.955 -2.210 0.260 RESID 49 (C): -3.332 0.027 -1.385 -4.113 14.529 -0.115 RESID 50 (E): 0.588 -0.092 ----- -1.498 -0.232 -0.237 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 48 Average Difference: -0.258 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 52 Average Difference: -0.053 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 47 Average Difference: -0.047 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.958 ppm Count: 49 Average Difference: 0.910 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 4.381 ppm Count: 46 Average Difference: -1.348 +/- 4.215 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 48 Average Difference: -0.060 +/- 0.521 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.155 0.684 RESID 2 (D): HA 4.685 4.685 4.460 0.225 RESID 2 (D): C 175.735 175.735 176.893 -1.158 RESID 2 (D): CA 53.965 53.965 54.488 -0.523 RESID 2 (D): CB 41.031 41.031 41.675 -0.644 RESID 2 (D): H 8.735 8.735 8.509 0.226 RESID 3 (I): N 121.374 121.374 122.832 -1.458 RESID 3 (I): HA 4.109 4.109 3.978 0.131 RESID 3 (I): C 176.131 176.131 177.073 -0.942 RESID 3 (I): CA 60.961 60.961 61.783 -0.822 RESID 3 (I): CB 38.238 38.238 37.429 0.808 RESID 3 (I): H 8.204 8.204 8.407 -0.203 RESID 4 (R): N 124.665 124.665 121.159 3.506 RESID 4 (R): HA 4.361 4.361 4.075 0.286 RESID 4 (R): C 176.279 176.279 178.472 -2.193 RESID 4 (R): CA 55.740 55.740 59.209 -3.469 RESID 4 (R): CB 30.577 30.577 29.546 1.032 RESID 4 (R): H 8.378 8.378 8.256 0.122 RESID 5 (T): N 114.675 114.675 113.427 1.248 RESID 5 (T): HA 4.340 4.340 4.219 0.121 RESID 5 (T): C 174.362 174.362 174.879 -0.517 RESID 5 (T): CA 61.127 61.127 62.822 -1.695 RESID 5 (T): CB 69.840 69.840 68.263 1.577 RESID 5 (T): H 8.200 8.200 7.486 0.714 RESID 6 (A): N 125.610 125.610 123.071 2.539 RESID 6 (A): HA 4.249 4.249 4.202 0.047 RESID 6 (A): C 177.708 177.708 177.371 0.337 RESID 6 (A): CA 52.596 52.596 52.523 0.073 RESID 6 (A): CB 18.902 18.902 19.062 -0.160 RESID 6 (A): H 8.308 8.308 7.783 0.525 RESID 7 (A): N 122.285 122.285 121.721 0.564 RESID 7 (A): HA 4.214 4.214 4.286 -0.072 RESID 7 (A): C 177.679 177.679 177.195 0.484 RESID 7 (A): CA 52.554 52.554 52.690 -0.136 RESID 7 (A): CB 18.895 18.895 19.194 -0.299 RESID 7 (A): H 8.158 8.158 7.267 0.891 RESID 8 (D): N 118.260 118.260 123.493 -5.233 RESID 8 (D): HA 4.565 4.565 4.733 -0.168 RESID 8 (D): C 176.337 176.337 176.480 -0.143 RESID 8 (D): CA 53.840 53.840 53.971 -0.131 RESID 8 (D): CB 40.532 40.532 41.524 -0.992 RESID 8 (D): H 8.143 8.143 8.638 -0.495 RESID 9 (M): N 120.030 120.030 117.382 2.648 RESID 9 (M): HA 4.394 4.394 4.147 0.247 RESID 9 (M): C 176.396 176.396 175.804 0.592 RESID 9 (M): CA 55.336 55.336 55.947 -0.611 RESID 9 (M): CB 32.471 32.471 31.207 1.264 RESID 9 (M): H 8.141 8.141 7.998 0.143 RESID 10 (E): N 120.623 120.623 118.580 2.043 RESID 10 (E): HA 4.154 4.154 4.034 0.120 RESID 10 (E): C 176.190 176.190 175.013 1.177 RESID 10 (E): CA 56.674 56.674 57.553 -0.879 RESID 10 (E): CB 29.607 29.607 29.838 -0.231 RESID 10 (E): H 8.292 8.292 8.446 -0.154 RESID 11 (H): N 117.798 117.798 117.839 -0.041 RESID 11 (H): HA 4.674 4.674 4.664 0.010 RESID 11 (H): C 173.434 173.434 174.406 -0.972 RESID 11 (H): CA 54.260 54.260 55.975 -1.715 RESID 11 (H): CB 28.816 28.816 30.051 -1.235 RESID 11 (H): H 8.230 8.230 7.711 0.519 RESID 12 (C): N 123.037 123.037 123.664 -0.627 RESID 12 (C): HA 4.480 4.480 4.784 -0.304 RESID 12 (C): C 171.960 171.960 172.871 -0.911 RESID 12 (C): CA 55.284 55.284 58.123 -2.839 RESID 12 (C): CB 41.280 41.280 30.158 11.122 RESID 12 (C): H 8.568 8.568 8.472 0.096 RESID 13 (A): N 126.606 126.606 124.347 2.259 RESID 13 (A): HA 4.423 4.423 4.571 -0.148 RESID 13 (A): C 175.866 175.866 175.968 -0.102 RESID 13 (A): CA 51.636 51.636 51.165 0.471 RESID 13 (A): CB 21.355 21.355 21.279 0.076 RESID 13 (A): H 7.778 7.778 8.243 -0.465 RESID 14 (D): N 121.969 121.969 121.438 0.531 RESID 14 (D): HA 4.923 4.923 4.594 0.329 RESID 14 (D): C 177.310 177.310 176.307 1.003 RESID 14 (D): CA 53.827 53.827 53.824 0.003 RESID 14 (D): CB 40.869 40.869 41.278 -0.409 RESID 14 (D): H 8.604 8.604 8.492 0.112 RESID 15 (E): N 125.948 125.948 123.209 2.739 RESID 15 (E): HA 4.314 4.314 4.175 0.139 RESID 15 (E): C 177.531 177.531 176.747 0.784 RESID 15 (E): CA 56.341 56.341 57.366 -1.025 RESID 15 (E): CB 29.836 29.836 30.860 -1.024 RESID 15 (E): H 9.520 9.520 8.550 0.970 RESID 16 (K): N 126.434 126.434 122.779 3.655 RESID 16 (K): HA 4.167 4.167 4.280 -0.113 RESID 16 (K): C 177.399 177.399 177.422 -0.023 RESID 16 (K): CA 58.312 58.312 57.870 0.442 RESID 16 (K): CB 32.303 32.303 32.477 -0.174 RESID 16 (K): H 8.591 8.591 8.611 -0.020 RESID 17 (N): N 115.939 115.939 117.201 -1.262 RESID 17 (N): HA 4.742 4.742 4.780 -0.038 RESID 17 (N): C 173.861 173.861 174.758 -0.897 RESID 17 (N): CA 53.245 53.245 54.106 -0.861 RESID 17 (N): CB 37.964 37.964 39.461 -1.497 RESID 17 (N): H 9.019 9.019 8.147 0.872 RESID 18 (F): N 122.971 122.971 121.257 1.714 RESID 18 (F): HA 4.249 4.249 4.498 -0.249 RESID 18 (F): C 174.716 174.716 173.841 0.875 RESID 18 (F): CA 57.809 57.809 57.357 0.452 RESID 18 (F): CB 41.528 41.528 40.982 0.546 RESID 18 (F): H 7.851 7.851 7.601 0.249 RESID 19 (D): N 126.991 126.991 127.230 -0.239 RESID 19 (D): HA 4.882 4.882 4.604 0.278 RESID 19 (D): C 176.264 176.264 176.377 -0.113 RESID 19 (D): CA 51.600 51.600 53.034 -1.434 RESID 19 (D): CB 38.276 38.276 40.856 -2.580 RESID 19 (D): H 8.001 8.001 8.066 -0.065 RESID 20 (C): N 125.111 125.111 126.050 -0.939 RESID 20 (C): HA 4.764 4.764 4.915 -0.151 RESID 20 (C): C 176.853 176.853 176.763 0.090 RESID 20 (C): CA 57.204 57.204 59.787 -2.583 RESID 20 (C): CB 38.893 38.893 27.445 11.448 RESID 20 (C): H 8.487 8.487 8.639 -0.152 RESID 21 (R): N 121.691 121.691 120.850 0.841 RESID 21 (R): HA 3.963 3.963 3.997 -0.034 RESID 21 (R): C 178.814 178.814 177.850 0.964 RESID 21 (R): CA 59.324 59.324 59.499 -0.175 RESID 21 (R): CB 28.789 28.789 29.727 -0.938 RESID 21 (R): H 8.632 8.632 8.274 0.358 RESID 22 (R): N 121.608 121.608 118.299 3.309 RESID 22 (R): HA 3.854 3.854 4.064 -0.210 RESID 22 (R): C 178.224 178.224 178.284 -0.060 RESID 22 (R): CA 58.746 58.746 59.580 -0.834 RESID 22 (R): CB 29.730 29.730 29.990 -0.260 RESID 22 (R): H 7.715 7.715 7.997 -0.282 RESID 23 (S): N 116.868 116.868 115.778 1.090 RESID 23 (S): HA 4.343 4.343 4.302 0.041 RESID 23 (S): C 176.057 176.057 176.645 -0.588 RESID 23 (S): CA 63.704 63.704 61.530 2.174 RESID 23 (S): CB 63.778 63.778 63.111 0.667 RESID 23 (S): H 7.396 7.396 7.760 -0.364 RESID 24 (L): N 122.517 122.517 124.519 -2.002 RESID 24 (L): HA 4.217 4.217 4.273 -0.056 RESID 24 (L): C 181.511 181.511 178.949 2.562 RESID 24 (L): CA 57.641 57.641 57.725 -0.084 RESID 24 (L): CB 41.548 41.548 41.949 -0.401 RESID 24 (L): H 8.359 8.359 8.734 -0.375 RESID 25 (R): N 120.439 120.439 119.095 1.344 RESID 25 (R): HA 4.043 4.043 4.048 -0.005 RESID 25 (R): C 177.458 177.458 177.735 -0.277 RESID 25 (R): CA 58.463 58.463 58.726 -0.263 RESID 25 (R): CB 29.743 29.743 29.550 0.193 RESID 25 (R): H 8.055 8.055 8.597 -0.542 RESID 26 (N): N 116.132 116.132 115.829 0.303 RESID 26 (N): HA 4.699 4.699 4.726 -0.027 RESID 26 (N): C 175.704 175.704 175.503 0.201 RESID 26 (N): CA 52.841 52.841 53.197 -0.355 RESID 26 (N): CB 38.803 38.803 38.170 0.633 RESID 26 (N): H 8.145 8.145 7.748 0.397 RESID 27 (G): N 106.366 106.366 107.440 -1.074 RESID 27 (G): C 177.045 177.045 175.611 1.434 RESID 27 (G): CA 45.643 45.643 45.815 -0.171 RESID 27 (G): H 7.682 7.682 7.974 -0.292 RESID 28 (D): N 120.906 120.906 121.629 -0.723 RESID 28 (D): HA 4.346 4.346 4.470 -0.124 RESID 28 (D): C 177.885 177.885 177.885 0.000 RESID 28 (D): CA 57.373 57.373 56.887 0.486 RESID 28 (D): CB 41.212 41.212 40.953 0.259 RESID 28 (D): H 8.422 8.422 8.868 -0.446 RESID 29 (C): N 112.883 112.883 114.811 -1.928 RESID 29 (C): HA 4.223 4.223 4.509 -0.286 RESID 29 (C): C 174.539 174.539 175.727 -1.188 RESID 29 (C): CA 54.702 54.702 59.853 -5.151 RESID 29 (C): CB 33.480 33.480 26.591 6.889 RESID 29 (C): H 8.230 8.230 8.459 -0.229 RESID 30 (D): N 115.191 115.191 117.657 -2.466 RESID 30 (D): HA 4.905 4.905 4.758 0.147 RESID 30 (D): C 174.245 174.245 175.131 -0.886 RESID 30 (D): CA 52.794 52.794 54.350 -1.556 RESID 30 (D): CB 42.028 42.028 41.046 0.982 RESID 30 (D): H 7.303 7.303 7.973 -0.670 RESID 31 (N): N 119.001 119.001 119.187 -0.186 RESID 31 (N): HA 4.826 4.826 4.860 -0.034 RESID 31 (N): C 176.706 176.706 176.069 0.637 RESID 31 (N): CA 51.456 51.456 52.237 -0.781 RESID 31 (N): CB 39.474 39.474 39.609 -0.135 RESID 31 (N): H 7.137 7.137 7.625 -0.488 RESID 32 (D): N 128.541 128.541 127.197 1.344 RESID 32 (D): HA 4.350 4.350 4.334 0.016 RESID 32 (D): C 177.752 177.752 177.000 0.752 RESID 32 (D): CA 57.559 57.559 57.254 0.305 RESID 32 (D): CB 40.323 40.323 40.615 -0.292 RESID 32 (D): H 9.301 9.301 8.989 0.312 RESID 33 (D): N 117.374 117.374 117.999 -0.625 RESID 33 (D): HA 4.591 4.591 4.509 0.082 RESID 33 (D): C 177.369 177.369 177.174 0.195 RESID 33 (D): CA 56.029 56.029 55.905 0.124 RESID 33 (D): CB 40.487 40.487 41.187 -0.700 RESID 33 (D): H 8.350 8.350 8.079 0.271 RESID 34 (K): N 116.891 116.891 117.477 -0.586 RESID 34 (K): HA 4.817 4.817 4.538 0.279 RESID 34 (K): C 175.969 175.969 178.039 -2.070 RESID 34 (K): CA 54.197 54.197 55.949 -1.752 RESID 34 (K): CB 33.697 33.697 33.211 0.486 RESID 34 (K): H 7.923 7.923 7.798 0.125 RESID 35 (L): N 121.373 121.373 122.516 -1.143 RESID 35 (L): HA 4.120 4.120 4.131 -0.011 RESID 35 (L): C 179.683 179.683 178.285 1.398 RESID 35 (L): CA 58.767 58.767 58.939 -0.172 RESID 35 (L): CB 42.354 42.354 41.729 0.625 RESID 35 (L): H 7.205 7.205 8.285 -1.080 RESID 36 (L): N 119.471 119.471 119.068 0.403 RESID 36 (L): HA 4.025 4.025 3.944 0.081 RESID 36 (L): C 179.890 179.890 178.288 1.602 RESID 36 (L): CA 57.683 57.683 58.303 -0.620 RESID 36 (L): CB 40.586 40.586 41.849 -1.263 RESID 36 (L): H 8.348 8.348 8.108 0.240 RESID 37 (E): N 120.392 120.392 119.307 1.085 RESID 37 (E): HA 4.061 4.061 4.062 -0.001 RESID 37 (E): C 179.035 179.035 179.128 -0.093 RESID 37 (E): CA 59.318 59.318 59.701 -0.383 RESID 37 (E): CB 29.679 29.679 29.430 0.249 RESID 37 (E): H 8.097 8.097 8.201 -0.104 RESID 38 (M): N 118.342 118.342 118.488 -0.146 RESID 38 (M): HA 4.445 4.445 4.387 0.058 RESID 38 (M): C 179.256 179.256 179.317 -0.061 RESID 38 (M): CA 56.610 56.610 57.280 -0.670 RESID 38 (M): CB 34.840 34.840 31.768 3.072 RESID 38 (M): H 9.155 9.155 8.709 0.446 RESID 39 (G): N 106.622 106.622 106.286 0.336 RESID 39 (G): C 173.758 173.758 175.383 -1.625 RESID 39 (G): CA 46.432 46.432 46.988 -0.556 RESID 39 (G): H 8.440 8.440 8.542 -0.102 RESID 40 (Y): N 118.149 118.149 120.824 -2.675 RESID 40 (Y): HA 4.346 4.346 4.407 -0.061 RESID 40 (Y): C 177.030 177.030 175.881 1.149 RESID 40 (Y): CA 59.352 59.352 59.904 -0.552 RESID 40 (Y): CB 38.824 38.824 39.416 -0.592 RESID 40 (Y): H 7.273 7.273 7.638 -0.365 RESID 41 (Y): N 114.236 114.236 114.611 -0.375 RESID 41 (Y): HA 4.264 4.264 4.344 -0.080 RESID 41 (Y): C 176.735 176.735 175.675 1.060 RESID 41 (Y): CA 60.472 60.472 61.405 -0.933 RESID 41 (Y): CB 40.328 40.328 39.498 0.829 RESID 41 (Y): H 8.406 8.406 8.422 -0.016 RESID 42 (C): N 114.860 114.860 115.807 -0.947 RESID 42 (C): HA 5.867 5.867 4.930 0.937 RESID 42 (C): CA 52.180 52.180 56.450 -4.270 RESID 42 (C): CB 42.060 42.060 26.709 15.351 RESID 42 (C): H 8.263 8.263 7.683 0.580 RESID 43 (P): HA 4.110 4.110 4.389 -0.279 RESID 43 (P): C 178.696 178.696 178.050 0.646 RESID 43 (P): CA 65.933 65.933 65.739 0.194 RESID 43 (P): CB 30.667 30.667 32.299 -1.632 RESID 44 (V): N 119.320 119.320 119.146 0.174 RESID 44 (V): HA 3.950 3.950 4.179 -0.229 RESID 44 (V): C 181.231 181.231 179.155 2.076 RESID 44 (V): CA 65.088 65.088 65.559 -0.471 RESID 44 (V): CB 31.012 31.012 31.585 -0.573 RESID 44 (V): H 7.765 7.765 7.732 0.033 RESID 45 (T): N 123.436 123.436 117.074 6.362 RESID 45 (T): HA 3.932 3.932 3.998 -0.066 RESID 45 (T): C 176.057 176.057 175.282 0.775 RESID 45 (T): CA 68.006 68.006 65.950 2.056 RESID 45 (T): CB 68.067 68.067 68.321 -0.254 RESID 45 (T): H 9.493 9.493 8.576 0.917 RESID 46 (C): N 111.562 111.562 117.405 -5.843 RESID 46 (C): HA 4.704 4.704 4.270 0.434 RESID 46 (C): C 174.893 174.893 175.105 -0.212 RESID 46 (C): CA 51.191 51.191 58.531 -7.340 RESID 46 (C): CB 33.122 33.122 26.501 6.621 RESID 46 (C): H 8.217 8.217 7.583 0.634 RESID 47 (G): N 108.271 108.271 107.482 0.789 RESID 47 (G): C 175.247 175.247 174.826 0.421 RESID 47 (G): CA 46.221 46.221 45.394 0.827 RESID 47 (G): H 7.634 7.634 7.358 0.276 RESID 48 (F): N 119.119 119.119 116.810 2.309 RESID 48 (F): HA 4.711 4.711 4.844 -0.133 RESID 48 (F): C 175.748 175.748 176.190 -0.442 RESID 48 (F): CA 55.736 55.736 56.749 -1.014 RESID 48 (F): CB 37.919 37.919 40.084 -2.165 RESID 48 (F): H 8.782 8.782 8.481 0.301 RESID 49 (C): N 113.564 113.564 116.981 -3.417 RESID 49 (C): HA 4.809 4.809 4.837 -0.028 RESID 49 (C): C 171.710 171.710 172.965 -1.255 RESID 49 (C): CA 53.634 53.634 57.586 -3.952 RESID 49 (C): CB 45.018 45.018 30.650 14.368 RESID 49 (C): H 7.766 7.766 7.877 -0.111 RESID 50 (E): N 121.996 121.996 121.657 0.339 RESID 50 (E): HA 4.783 4.783 4.805 -0.022 RESID 50 (E): CA 52.381 52.381 53.951 -1.570 RESID 50 (E): CB 30.194 30.194 29.658 0.536 RESID 50 (E): H 8.507 8.507 8.656 -0.149 N HA C CA CB H RESID 3 (I): -1.458 0.131 -0.942 -0.822 0.808 -0.203 RESID 4 (R): 3.506 0.286 -2.193 -3.469 1.032 0.122 RESID 5 (T): 1.248 0.121 -0.517 -1.695 1.577 0.714 RESID 6 (A): 2.539 0.047 0.337 0.073 -0.160 0.525 RESID 7 (A): 0.564 -0.072 0.484 -0.136 -0.299 0.891 RESID 8 (D): -5.233 -0.168 -0.143 -0.131 -0.992 -0.495 RESID 9 (M): 2.648 0.247 0.592 -0.611 1.264 0.143 RESID 10 (E): 2.043 0.120 1.177 -0.879 -0.231 -0.154 RESID 11 (H): -0.041 0.010 -0.972 -1.715 -1.235 0.519 RESID 12 (C): -0.627 -0.304 -0.911 -2.839 11.122 0.096 RESID 13 (A): 2.259 -0.148 -0.102 0.471 0.076 -0.465 RESID 14 (D): 0.531 0.329 1.003 0.003 -0.409 0.112 RESID 15 (E): 2.739 0.139 0.784 -1.025 -1.024 0.970 RESID 16 (K): 3.655 -0.113 -0.023 0.442 -0.174 -0.020 RESID 17 (N): -1.262 -0.038 -0.897 -0.861 -1.497 0.872 RESID 18 (F): 1.714 -0.249 0.875 0.452 0.546 0.249 RESID 19 (D): -0.239 0.278 -0.113 -1.434 -2.580 -0.065 RESID 20 (C): -0.939 -0.151 0.090 -2.583 11.448 -0.152 RESID 21 (R): 0.841 -0.034 0.964 -0.175 -0.938 0.358 RESID 22 (R): 3.309 -0.210 -0.060 -0.834 -0.260 -0.282 RESID 23 (S): 1.090 0.041 -0.588 2.174 0.667 -0.364 RESID 24 (L): -2.002 -0.056 2.562 -0.084 -0.401 -0.375 RESID 25 (R): 1.344 -0.005 -0.277 -0.263 0.193 -0.542 RESID 26 (N): 0.303 -0.027 0.201 -0.355 0.633 0.397 RESID 27 (G): -1.074 ----- 1.434 -0.171 ----- -0.292 RESID 28 (D): -0.723 -0.124 0.000 0.486 0.259 -0.446 RESID 29 (C): -1.928 -0.286 -1.188 -5.151 6.889 -0.229 RESID 30 (D): -2.466 0.147 -0.886 -1.556 0.982 -0.670 RESID 31 (N): -0.186 -0.034 0.637 -0.781 -0.135 -0.488 RESID 32 (D): 1.344 0.016 0.752 0.305 -0.292 0.312 RESID 33 (D): -0.625 0.082 0.195 0.124 -0.700 0.271 RESID 34 (K): -0.586 0.279 -2.070 -1.752 0.486 0.125 RESID 35 (L): -1.143 -0.011 1.398 -0.172 0.625 -1.080 RESID 36 (L): 0.403 0.081 1.602 -0.620 -1.263 0.240 RESID 37 (E): 1.085 -0.001 -0.093 -0.383 0.249 -0.104 RESID 38 (M): -0.146 0.058 -0.061 -0.670 3.072 0.446 RESID 39 (G): 0.336 ----- -1.625 -0.556 ----- -0.102 RESID 40 (Y): -2.675 -0.061 1.149 -0.552 -0.592 -0.365 RESID 41 (Y): -0.375 -0.080 1.060 -0.933 0.829 -0.016 RESID 42 (C): -0.947 0.937 ----- -4.270 15.351 0.580 RESID 43 (P): ----- -0.279 0.646 0.194 -1.632 ----- RESID 44 (V): 0.174 -0.229 2.076 -0.471 -0.573 0.033 RESID 45 (T): 6.362 -0.066 0.775 2.056 -0.254 0.917 RESID 46 (C): -5.843 0.434 -0.212 -7.340 6.621 0.634 RESID 47 (G): 0.789 ----- 0.421 0.827 ----- 0.276 RESID 48 (F): 2.309 -0.133 -0.442 -1.014 -2.165 0.301 RESID 49 (C): -3.417 -0.028 -1.255 -3.952 14.368 -0.111 RESID 50 (E): 0.339 -0.022 ----- -1.570 0.536 -0.149 DATA CS_STAT_INFO N RMS: 2.189 ppm Count: 48 Average Difference: -0.213 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 52 Average Difference: -0.045 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 47 Average Difference: -0.095 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.899 ppm Count: 49 Average Difference: 0.913 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 4.253 ppm Count: 46 Average Difference: -1.330 +/- 4.084 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 48 Average Difference: -0.066 +/- 0.451 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.891 -0.052 RESID 2 (D): HA 4.685 4.685 4.631 0.054 RESID 2 (D): C 175.735 175.735 176.929 -1.194 RESID 2 (D): CA 53.965 53.965 53.782 0.183 RESID 2 (D): CB 41.031 41.031 41.230 -0.199 RESID 2 (D): H 8.735 8.735 8.240 0.495 RESID 3 (I): N 121.374 121.374 119.996 1.378 RESID 3 (I): HA 4.109 4.109 4.032 0.077 RESID 3 (I): C 176.131 176.131 177.301 -1.170 RESID 3 (I): CA 60.961 60.961 61.366 -0.405 RESID 3 (I): CB 38.238 38.238 37.779 0.459 RESID 3 (I): H 8.204 8.204 8.454 -0.250 RESID 4 (R): N 124.665 124.665 119.700 4.965 RESID 4 (R): HA 4.361 4.361 4.169 0.192 RESID 4 (R): C 176.279 176.279 177.622 -1.343 RESID 4 (R): CA 55.740 55.740 57.621 -1.881 RESID 4 (R): CB 30.577 30.577 29.350 1.227 RESID 4 (R): H 8.378 8.378 8.246 0.132 RESID 5 (T): N 114.675 114.675 115.018 -0.343 RESID 5 (T): HA 4.340 4.340 4.260 0.080 RESID 5 (T): C 174.362 174.362 174.904 -0.542 RESID 5 (T): CA 61.127 61.127 63.312 -2.185 RESID 5 (T): CB 69.840 69.840 68.430 1.410 RESID 5 (T): H 8.200 8.200 7.586 0.614 RESID 6 (A): N 125.610 125.610 122.982 2.628 RESID 6 (A): HA 4.249 4.249 4.289 -0.040 RESID 6 (A): C 177.708 177.708 176.715 0.993 RESID 6 (A): CA 52.596 52.596 51.977 0.619 RESID 6 (A): CB 18.902 18.902 18.751 0.151 RESID 6 (A): H 8.308 8.308 7.419 0.889 RESID 7 (A): N 122.285 122.285 121.579 0.706 RESID 7 (A): HA 4.214 4.214 3.999 0.215 RESID 7 (A): C 177.679 177.679 176.252 1.427 RESID 7 (A): CA 52.554 52.554 52.931 -0.377 RESID 7 (A): CB 18.895 18.895 18.252 0.643 RESID 7 (A): H 8.158 8.158 7.328 0.830 RESID 8 (D): N 118.260 118.260 119.047 -0.787 RESID 8 (D): HA 4.565 4.565 4.542 0.023 RESID 8 (D): C 176.337 176.337 176.308 0.029 RESID 8 (D): CA 53.840 53.840 54.298 -0.458 RESID 8 (D): CB 40.532 40.532 41.580 -1.048 RESID 8 (D): H 8.143 8.143 8.492 -0.349 RESID 9 (M): N 120.030 120.030 116.151 3.879 RESID 9 (M): HA 4.394 4.394 4.093 0.301 RESID 9 (M): C 176.396 176.396 175.635 0.761 RESID 9 (M): CA 55.336 55.336 55.821 -0.485 RESID 9 (M): CB 32.471 32.471 30.550 1.921 RESID 9 (M): H 8.141 8.141 8.091 0.050 RESID 10 (E): N 120.623 120.623 117.941 2.682 RESID 10 (E): HA 4.154 4.154 4.048 0.106 RESID 10 (E): C 176.190 176.190 176.200 -0.010 RESID 10 (E): CA 56.674 56.674 57.745 -1.071 RESID 10 (E): CB 29.607 29.607 29.997 -0.390 RESID 10 (E): H 8.292 8.292 8.391 -0.099 RESID 11 (H): N 117.798 117.798 118.055 -0.257 RESID 11 (H): HA 4.674 4.674 4.661 0.013 RESID 11 (H): C 173.434 173.434 174.223 -0.789 RESID 11 (H): CA 54.260 54.260 55.055 -0.795 RESID 11 (H): CB 28.816 28.816 30.276 -1.460 RESID 11 (H): H 8.230 8.230 7.696 0.534 RESID 12 (C): N 123.037 123.037 123.398 -0.361 RESID 12 (C): HA 4.480 4.480 4.729 -0.249 RESID 12 (C): C 171.960 171.960 173.085 -1.125 RESID 12 (C): CA 55.284 55.284 58.478 -3.195 RESID 12 (C): CB 41.280 41.280 28.568 12.712 RESID 12 (C): H 8.568 8.568 8.510 0.058 RESID 13 (A): N 126.606 126.606 125.347 1.259 RESID 13 (A): HA 4.423 4.423 4.572 -0.149 RESID 13 (A): C 175.866 175.866 175.968 -0.102 RESID 13 (A): CA 51.636 51.636 51.121 0.515 RESID 13 (A): CB 21.355 21.355 21.362 -0.007 RESID 13 (A): H 7.778 7.778 8.292 -0.514 RESID 14 (D): N 121.969 121.969 121.561 0.408 RESID 14 (D): HA 4.923 4.923 4.588 0.335 RESID 14 (D): C 177.310 177.310 176.236 1.074 RESID 14 (D): CA 53.827 53.827 53.973 -0.146 RESID 14 (D): CB 40.869 40.869 41.325 -0.456 RESID 14 (D): H 8.604 8.604 8.504 0.100 RESID 15 (E): N 125.948 125.948 122.916 3.032 RESID 15 (E): HA 4.314 4.314 4.223 0.091 RESID 15 (E): C 177.531 177.531 176.879 0.652 RESID 15 (E): CA 56.341 56.341 57.236 -0.895 RESID 15 (E): CB 29.836 29.836 30.873 -1.037 RESID 15 (E): H 9.520 9.520 8.471 1.049 RESID 16 (K): N 126.434 126.434 123.469 2.965 RESID 16 (K): HA 4.167 4.167 4.250 -0.083 RESID 16 (K): C 177.399 177.399 176.547 0.852 RESID 16 (K): CA 58.312 58.312 58.339 -0.027 RESID 16 (K): CB 32.303 32.303 32.572 -0.268 RESID 16 (K): H 8.591 8.591 8.675 -0.084 RESID 17 (N): N 115.939 115.939 116.819 -0.880 RESID 17 (N): HA 4.742 4.742 4.755 -0.013 RESID 17 (N): C 173.861 173.861 174.469 -0.608 RESID 17 (N): CA 53.245 53.245 53.353 -0.108 RESID 17 (N): CB 37.964 37.964 38.836 -0.872 RESID 17 (N): H 9.019 9.019 8.094 0.925 RESID 18 (F): N 122.971 122.971 120.619 2.352 RESID 18 (F): HA 4.249 4.249 4.525 -0.276 RESID 18 (F): C 174.716 174.716 173.982 0.734 RESID 18 (F): CA 57.809 57.809 57.005 0.804 RESID 18 (F): CB 41.528 41.528 41.139 0.389 RESID 18 (F): H 7.851 7.851 7.597 0.254 RESID 19 (D): N 126.991 126.991 128.103 -1.112 RESID 19 (D): HA 4.882 4.882 4.622 0.260 RESID 19 (D): C 176.264 176.264 176.163 0.101 RESID 19 (D): CA 51.600 51.600 53.698 -2.098 RESID 19 (D): CB 38.276 38.276 39.166 -0.890 RESID 19 (D): H 8.001 8.001 8.183 -0.182 RESID 20 (C): N 125.111 125.111 122.540 2.571 RESID 20 (C): HA 4.764 4.764 4.691 0.073 RESID 20 (C): C 176.853 176.853 176.683 0.170 RESID 20 (C): CA 57.204 57.204 60.788 -3.584 RESID 20 (C): CB 38.893 38.893 27.428 11.465 RESID 20 (C): H 8.487 8.487 8.304 0.183 RESID 21 (R): N 121.691 121.691 121.131 0.560 RESID 21 (R): HA 3.963 3.963 4.025 -0.062 RESID 21 (R): C 178.814 178.814 178.018 0.796 RESID 21 (R): CA 59.324 59.324 59.496 -0.172 RESID 21 (R): CB 28.789 28.789 29.703 -0.914 RESID 21 (R): H 8.632 8.632 8.468 0.164 RESID 22 (R): N 121.608 121.608 118.253 3.355 RESID 22 (R): HA 3.854 3.854 4.065 -0.211 RESID 22 (R): C 178.224 178.224 178.274 -0.050 RESID 22 (R): CA 58.746 58.746 59.485 -0.739 RESID 22 (R): CB 29.730 29.730 29.897 -0.167 RESID 22 (R): H 7.715 7.715 8.380 -0.665 RESID 23 (S): N 116.868 116.868 115.899 0.969 RESID 23 (S): HA 4.343 4.343 4.258 0.085 RESID 23 (S): C 176.057 176.057 176.721 -0.664 RESID 23 (S): CA 63.704 63.704 61.901 1.803 RESID 23 (S): CB 63.778 63.778 63.375 0.403 RESID 23 (S): H 7.396 7.396 8.010 -0.614 RESID 24 (L): N 122.517 122.517 124.466 -1.949 RESID 24 (L): HA 4.217 4.217 4.260 -0.043 RESID 24 (L): C 181.511 181.511 178.865 2.646 RESID 24 (L): CA 57.641 57.641 57.755 -0.114 RESID 24 (L): CB 41.548 41.548 41.985 -0.437 RESID 24 (L): H 8.359 8.359 8.673 -0.314 RESID 25 (R): N 120.439 120.439 119.064 1.375 RESID 25 (R): HA 4.043 4.043 4.044 -0.001 RESID 25 (R): C 177.458 177.458 177.754 -0.296 RESID 25 (R): CA 58.463 58.463 58.733 -0.271 RESID 25 (R): CB 29.743 29.743 29.541 0.202 RESID 25 (R): H 8.055 8.055 8.412 -0.357 RESID 26 (N): N 116.132 116.132 115.884 0.248 RESID 26 (N): HA 4.699 4.699 4.728 -0.029 RESID 26 (N): C 175.704 175.704 175.507 0.197 RESID 26 (N): CA 52.841 52.841 53.200 -0.359 RESID 26 (N): CB 38.803 38.803 38.157 0.646 RESID 26 (N): H 8.145 8.145 7.787 0.358 RESID 27 (G): N 106.366 106.366 107.502 -1.136 RESID 27 (G): C 177.045 177.045 175.633 1.412 RESID 27 (G): CA 45.643 45.643 45.887 -0.244 RESID 27 (G): H 7.682 7.682 8.044 -0.362 RESID 28 (D): N 120.906 120.906 121.652 -0.746 RESID 28 (D): HA 4.346 4.346 4.470 -0.124 RESID 28 (D): C 177.885 177.885 177.906 -0.021 RESID 28 (D): CA 57.373 57.373 56.950 0.423 RESID 28 (D): CB 41.212 41.212 40.962 0.250 RESID 28 (D): H 8.422 8.422 8.871 -0.449 RESID 29 (C): N 112.883 112.883 114.635 -1.752 RESID 29 (C): HA 4.223 4.223 4.529 -0.306 RESID 29 (C): C 174.539 174.539 175.701 -1.162 RESID 29 (C): CA 54.702 54.702 59.907 -5.205 RESID 29 (C): CB 33.480 33.480 26.523 6.957 RESID 29 (C): H 8.230 8.230 8.498 -0.268 RESID 30 (D): N 115.191 115.191 117.605 -2.414 RESID 30 (D): HA 4.905 4.905 4.766 0.139 RESID 30 (D): C 174.245 174.245 175.129 -0.884 RESID 30 (D): CA 52.794 52.794 54.239 -1.445 RESID 30 (D): CB 42.028 42.028 40.990 1.038 RESID 30 (D): H 7.303 7.303 7.974 -0.671 RESID 31 (N): N 119.001 119.001 119.351 -0.350 RESID 31 (N): HA 4.826 4.826 4.861 -0.035 RESID 31 (N): C 176.706 176.706 176.070 0.636 RESID 31 (N): CA 51.456 51.456 52.233 -0.777 RESID 31 (N): CB 39.474 39.474 39.588 -0.114 RESID 31 (N): H 7.137 7.137 7.752 -0.615 RESID 32 (D): N 128.541 128.541 126.876 1.665 RESID 32 (D): HA 4.350 4.350 4.363 -0.013 RESID 32 (D): C 177.752 177.752 176.990 0.762 RESID 32 (D): CA 57.559 57.559 57.234 0.325 RESID 32 (D): CB 40.323 40.323 40.611 -0.288 RESID 32 (D): H 9.301 9.301 9.015 0.286 RESID 33 (D): N 117.374 117.374 118.105 -0.731 RESID 33 (D): HA 4.591 4.591 4.536 0.055 RESID 33 (D): C 177.369 177.369 177.427 -0.058 RESID 33 (D): CA 56.029 56.029 56.043 -0.014 RESID 33 (D): CB 40.487 40.487 40.750 -0.263 RESID 33 (D): H 8.350 8.350 8.066 0.284 RESID 34 (K): N 116.891 116.891 117.689 -0.798 RESID 34 (K): HA 4.817 4.817 4.570 0.247 RESID 34 (K): C 175.969 175.969 177.936 -1.967 RESID 34 (K): CA 54.197 54.197 55.956 -1.759 RESID 34 (K): CB 33.697 33.697 33.427 0.270 RESID 34 (K): H 7.923 7.923 7.879 0.044 RESID 35 (L): N 121.373 121.373 122.387 -1.014 RESID 35 (L): HA 4.120 4.120 4.059 0.061 RESID 35 (L): C 179.683 179.683 178.183 1.500 RESID 35 (L): CA 58.767 58.767 58.872 -0.105 RESID 35 (L): CB 42.354 42.354 41.696 0.658 RESID 35 (L): H 7.205 7.205 8.205 -1.000 RESID 36 (L): N 119.471 119.471 119.098 0.373 RESID 36 (L): HA 4.025 4.025 3.913 0.112 RESID 36 (L): C 179.890 179.890 178.289 1.601 RESID 36 (L): CA 57.683 57.683 58.411 -0.728 RESID 36 (L): CB 40.586 40.586 41.823 -1.237 RESID 36 (L): H 8.348 8.348 7.996 0.352 RESID 37 (E): N 120.392 120.392 118.851 1.541 RESID 37 (E): HA 4.061 4.061 4.023 0.038 RESID 37 (E): C 179.035 179.035 179.133 -0.098 RESID 37 (E): CA 59.318 59.318 59.377 -0.059 RESID 37 (E): CB 29.679 29.679 29.074 0.605 RESID 37 (E): H 8.097 8.097 8.205 -0.108 RESID 38 (M): N 118.342 118.342 118.549 -0.207 RESID 38 (M): HA 4.445 4.445 4.369 0.076 RESID 38 (M): C 179.256 179.256 179.142 0.114 RESID 38 (M): CA 56.610 56.610 57.411 -0.801 RESID 38 (M): CB 34.840 34.840 31.980 2.860 RESID 38 (M): H 9.155 9.155 8.799 0.356 RESID 39 (G): N 106.622 106.622 105.646 0.976 RESID 39 (G): C 173.758 173.758 175.283 -1.525 RESID 39 (G): CA 46.432 46.432 46.792 -0.360 RESID 39 (G): H 8.440 8.440 8.388 0.052 RESID 40 (Y): N 118.149 118.149 120.826 -2.677 RESID 40 (Y): HA 4.346 4.346 4.378 -0.032 RESID 40 (Y): C 177.030 177.030 175.890 1.140 RESID 40 (Y): CA 59.352 59.352 59.992 -0.640 RESID 40 (Y): CB 38.824 38.824 39.356 -0.532 RESID 40 (Y): H 7.273 7.273 7.528 -0.255 RESID 41 (Y): N 114.236 114.236 115.116 -0.880 RESID 41 (Y): HA 4.264 4.264 4.338 -0.075 RESID 41 (Y): C 176.735 176.735 175.811 0.924 RESID 41 (Y): CA 60.472 60.472 61.437 -0.965 RESID 41 (Y): CB 40.328 40.328 39.389 0.938 RESID 41 (Y): H 8.406 8.406 8.383 0.023 RESID 42 (C): N 114.860 114.860 115.581 -0.721 RESID 42 (C): HA 5.867 5.867 4.941 0.926 RESID 42 (C): CA 52.180 52.180 56.208 -4.028 RESID 42 (C): CB 42.060 42.060 26.526 15.534 RESID 42 (C): H 8.263 8.263 7.613 0.650 RESID 43 (P): HA 4.110 4.110 4.482 -0.372 RESID 43 (P): C 178.696 178.696 177.945 0.751 RESID 43 (P): CA 65.933 65.933 65.730 0.203 RESID 43 (P): CB 30.667 30.667 32.225 -1.558 RESID 44 (V): N 119.320 119.320 119.002 0.318 RESID 44 (V): HA 3.950 3.950 4.219 -0.269 RESID 44 (V): C 181.231 181.231 179.245 1.986 RESID 44 (V): CA 65.088 65.088 64.840 0.248 RESID 44 (V): CB 31.012 31.012 31.032 -0.020 RESID 44 (V): H 7.765 7.765 7.772 -0.007 RESID 45 (T): N 123.436 123.436 117.919 5.517 RESID 45 (T): HA 3.932 3.932 4.042 -0.110 RESID 45 (T): C 176.057 176.057 175.645 0.412 RESID 45 (T): CA 68.006 68.006 66.080 1.926 RESID 45 (T): CB 68.067 68.067 68.254 -0.187 RESID 45 (T): H 9.493 9.493 8.819 0.674 RESID 46 (C): N 111.562 111.562 117.595 -6.033 RESID 46 (C): HA 4.704 4.704 4.306 0.398 RESID 46 (C): C 174.893 174.893 175.127 -0.234 RESID 46 (C): CA 51.191 51.191 58.531 -7.340 RESID 46 (C): CB 33.122 33.122 26.458 6.664 RESID 46 (C): H 8.217 8.217 7.610 0.607 RESID 47 (G): N 108.271 108.271 107.402 0.869 RESID 47 (G): C 175.247 175.247 174.641 0.606 RESID 47 (G): CA 46.221 46.221 45.371 0.850 RESID 47 (G): H 7.634 7.634 7.560 0.074 RESID 48 (F): N 119.119 119.119 117.002 2.117 RESID 48 (F): HA 4.711 4.711 4.806 -0.095 RESID 48 (F): C 175.748 175.748 176.274 -0.526 RESID 48 (F): CA 55.736 55.736 57.397 -1.661 RESID 48 (F): CB 37.919 37.919 40.146 -2.227 RESID 48 (F): H 8.782 8.782 8.406 0.376 RESID 49 (C): N 113.564 113.564 117.250 -3.686 RESID 49 (C): HA 4.809 4.809 4.939 -0.130 RESID 49 (C): C 171.710 171.710 173.075 -1.365 RESID 49 (C): CA 53.634 53.634 57.399 -3.765 RESID 49 (C): CB 45.018 45.018 30.800 14.218 RESID 49 (C): H 7.766 7.766 7.967 -0.201 RESID 50 (E): N 121.996 121.996 122.261 -0.265 RESID 50 (E): HA 4.783 4.783 4.768 0.015 RESID 50 (E): CA 52.381 52.381 54.203 -1.822 RESID 50 (E): CB 30.194 30.194 29.608 0.586 RESID 50 (E): H 8.507 8.507 8.688 -0.181 N HA C CA CB H RESID 3 (I): 1.378 0.077 -1.170 -0.405 0.459 -0.250 RESID 4 (R): 4.965 0.192 -1.343 -1.881 1.227 0.132 RESID 5 (T): -0.343 0.080 -0.542 -2.185 1.410 0.614 RESID 6 (A): 2.628 -0.040 0.993 0.619 0.151 0.889 RESID 7 (A): 0.706 0.215 1.427 -0.377 0.643 0.830 RESID 8 (D): -0.787 0.023 0.029 -0.458 -1.048 -0.349 RESID 9 (M): 3.879 0.301 0.761 -0.485 1.921 0.050 RESID 10 (E): 2.682 0.106 -0.010 -1.071 -0.390 -0.099 RESID 11 (H): -0.257 0.013 -0.789 -0.795 -1.460 0.534 RESID 12 (C): -0.361 -0.249 -1.125 -3.195 12.712 0.058 RESID 13 (A): 1.259 -0.149 -0.102 0.515 -0.007 -0.514 RESID 14 (D): 0.408 0.335 1.074 -0.146 -0.456 0.100 RESID 15 (E): 3.032 0.091 0.652 -0.895 -1.037 1.049 RESID 16 (K): 2.965 -0.083 0.852 -0.027 -0.268 -0.084 RESID 17 (N): -0.880 -0.013 -0.608 -0.108 -0.872 0.925 RESID 18 (F): 2.352 -0.276 0.734 0.804 0.389 0.254 RESID 19 (D): -1.112 0.260 0.101 -2.098 -0.890 -0.182 RESID 20 (C): 2.571 0.073 0.170 -3.584 11.465 0.183 RESID 21 (R): 0.560 -0.062 0.796 -0.172 -0.914 0.164 RESID 22 (R): 3.355 -0.211 -0.050 -0.739 -0.167 -0.665 RESID 23 (S): 0.969 0.085 -0.664 1.803 0.403 -0.614 RESID 24 (L): -1.949 -0.043 2.646 -0.114 -0.437 -0.314 RESID 25 (R): 1.375 -0.001 -0.296 -0.271 0.202 -0.357 RESID 26 (N): 0.248 -0.029 0.197 -0.359 0.646 0.358 RESID 27 (G): -1.136 ----- 1.412 -0.244 ----- -0.362 RESID 28 (D): -0.746 -0.124 -0.021 0.423 0.250 -0.449 RESID 29 (C): -1.752 -0.306 -1.162 -5.205 6.957 -0.268 RESID 30 (D): -2.414 0.139 -0.884 -1.445 1.038 -0.671 RESID 31 (N): -0.350 -0.035 0.636 -0.777 -0.114 -0.615 RESID 32 (D): 1.665 -0.013 0.762 0.325 -0.288 0.286 RESID 33 (D): -0.731 0.055 -0.058 -0.014 -0.263 0.284 RESID 34 (K): -0.798 0.247 -1.967 -1.759 0.270 0.044 RESID 35 (L): -1.014 0.061 1.500 -0.105 0.658 -1.000 RESID 36 (L): 0.373 0.112 1.601 -0.728 -1.237 0.352 RESID 37 (E): 1.541 0.038 -0.098 -0.059 0.605 -0.108 RESID 38 (M): -0.207 0.076 0.114 -0.801 2.860 0.356 RESID 39 (G): 0.976 ----- -1.525 -0.360 ----- 0.052 RESID 40 (Y): -2.677 -0.032 1.140 -0.640 -0.532 -0.255 RESID 41 (Y): -0.880 -0.075 0.924 -0.965 0.938 0.023 RESID 42 (C): -0.721 0.926 ----- -4.028 15.534 0.650 RESID 43 (P): ----- -0.372 0.751 0.203 -1.558 ----- RESID 44 (V): 0.318 -0.269 1.986 0.248 -0.020 -0.007 RESID 45 (T): 5.517 -0.110 0.412 1.926 -0.187 0.674 RESID 46 (C): -6.033 0.398 -0.234 -7.340 6.664 0.607 RESID 47 (G): 0.869 ----- 0.606 0.850 ----- 0.074 RESID 48 (F): 2.117 -0.095 -0.526 -1.661 -2.227 0.376 RESID 49 (C): -3.686 -0.130 -1.365 -3.765 14.218 -0.201 RESID 50 (E): -0.265 0.015 ----- -1.822 0.586 -0.181 DATA CS_STAT_INFO N RMS: 2.155 ppm Count: 48 Average Difference: -0.407 +/- 2.139 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 52 Average Difference: -0.053 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 47 Average Difference: -0.139 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 49 Average Difference: 0.881 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 4.339 ppm Count: 46 Average Difference: -1.470 +/- 4.128 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 48 Average Difference: -0.060 +/- 0.466 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.006 -0.167 RESID 2 (D): HA 4.685 4.685 4.789 -0.104 RESID 2 (D): C 175.735 175.735 177.452 -1.717 RESID 2 (D): CA 53.965 53.965 53.683 0.282 RESID 2 (D): CB 41.031 41.031 41.406 -0.375 RESID 2 (D): H 8.735 8.735 8.455 0.280 RESID 3 (I): N 121.374 121.374 122.859 -1.485 RESID 3 (I): HA 4.109 4.109 3.932 0.177 RESID 3 (I): C 176.131 176.131 177.368 -1.237 RESID 3 (I): CA 60.961 60.961 62.439 -1.478 RESID 3 (I): CB 38.238 38.238 38.223 0.015 RESID 3 (I): H 8.204 8.204 8.476 -0.272 RESID 4 (R): N 124.665 124.665 120.637 4.028 RESID 4 (R): HA 4.361 4.361 4.031 0.330 RESID 4 (R): C 176.279 176.279 178.224 -1.945 RESID 4 (R): CA 55.740 55.740 59.004 -3.264 RESID 4 (R): CB 30.577 30.577 29.587 0.990 RESID 4 (R): H 8.378 8.378 8.271 0.107 RESID 5 (T): N 114.675 114.675 114.434 0.241 RESID 5 (T): HA 4.340 4.340 4.148 0.192 RESID 5 (T): C 174.362 174.362 174.795 -0.433 RESID 5 (T): CA 61.127 61.127 63.026 -1.899 RESID 5 (T): CB 69.840 69.840 68.542 1.298 RESID 5 (T): H 8.200 8.200 7.484 0.716 RESID 6 (A): N 125.610 125.610 122.665 2.945 RESID 6 (A): HA 4.249 4.249 4.262 -0.013 RESID 6 (A): C 177.708 177.708 177.537 0.171 RESID 6 (A): CA 52.596 52.596 52.406 0.190 RESID 6 (A): CB 18.902 18.902 18.972 -0.070 RESID 6 (A): H 8.308 8.308 7.567 0.741 RESID 7 (A): N 122.285 122.285 122.825 -0.540 RESID 7 (A): HA 4.214 4.214 4.146 0.068 RESID 7 (A): C 177.679 177.679 177.258 0.421 RESID 7 (A): CA 52.554 52.554 51.974 0.580 RESID 7 (A): CB 18.895 18.895 19.415 -0.520 RESID 7 (A): H 8.158 8.158 7.388 0.770 RESID 8 (D): N 118.260 118.260 119.886 -1.626 RESID 8 (D): HA 4.565 4.565 4.506 0.059 RESID 8 (D): C 176.337 176.337 176.852 -0.515 RESID 8 (D): CA 53.840 53.840 53.575 0.265 RESID 8 (D): CB 40.532 40.532 41.117 -0.585 RESID 8 (D): H 8.143 8.143 8.446 -0.303 RESID 9 (M): N 120.030 120.030 116.615 3.415 RESID 9 (M): HA 4.394 4.394 4.100 0.294 RESID 9 (M): C 176.396 176.396 175.911 0.485 RESID 9 (M): CA 55.336 55.336 56.282 -0.946 RESID 9 (M): CB 32.471 32.471 30.292 2.179 RESID 9 (M): H 8.141 8.141 7.949 0.192 RESID 10 (E): N 120.623 120.623 117.569 3.054 RESID 10 (E): HA 4.154 4.154 4.045 0.109 RESID 10 (E): C 176.190 176.190 176.238 -0.048 RESID 10 (E): CA 56.674 56.674 57.528 -0.854 RESID 10 (E): CB 29.607 29.607 30.128 -0.521 RESID 10 (E): H 8.292 8.292 8.953 -0.661 RESID 11 (H): N 117.798 117.798 118.251 -0.453 RESID 11 (H): HA 4.674 4.674 4.705 -0.031 RESID 11 (H): C 173.434 173.434 174.512 -1.078 RESID 11 (H): CA 54.260 54.260 56.092 -1.832 RESID 11 (H): CB 28.816 28.816 30.320 -1.504 RESID 11 (H): H 8.230 8.230 7.878 0.352 RESID 12 (C): N 123.037 123.037 124.026 -0.989 RESID 12 (C): HA 4.480 4.480 4.694 -0.214 RESID 12 (C): C 171.960 171.960 172.988 -1.028 RESID 12 (C): CA 55.284 55.284 58.511 -3.227 RESID 12 (C): CB 41.280 41.280 28.886 12.394 RESID 12 (C): H 8.568 8.568 8.445 0.123 RESID 13 (A): N 126.606 126.606 124.991 1.615 RESID 13 (A): HA 4.423 4.423 4.574 -0.151 RESID 13 (A): C 175.866 175.866 175.992 -0.126 RESID 13 (A): CA 51.636 51.636 51.116 0.520 RESID 13 (A): CB 21.355 21.355 21.334 0.021 RESID 13 (A): H 7.778 7.778 8.265 -0.487 RESID 14 (D): N 121.969 121.969 121.419 0.550 RESID 14 (D): HA 4.923 4.923 4.631 0.292 RESID 14 (D): C 177.310 177.310 176.360 0.950 RESID 14 (D): CA 53.827 53.827 53.772 0.056 RESID 14 (D): CB 40.869 40.869 41.385 -0.516 RESID 14 (D): H 8.604 8.604 8.495 0.109 RESID 15 (E): N 125.948 125.948 123.113 2.835 RESID 15 (E): HA 4.314 4.314 4.172 0.142 RESID 15 (E): C 177.531 177.531 176.908 0.623 RESID 15 (E): CA 56.341 56.341 57.437 -1.096 RESID 15 (E): CB 29.836 29.836 30.805 -0.970 RESID 15 (E): H 9.520 9.520 8.650 0.870 RESID 16 (K): N 126.434 126.434 123.036 3.398 RESID 16 (K): HA 4.167 4.167 4.250 -0.083 RESID 16 (K): C 177.399 177.399 177.280 0.119 RESID 16 (K): CA 58.312 58.312 58.039 0.273 RESID 16 (K): CB 32.303 32.303 32.422 -0.119 RESID 16 (K): H 8.591 8.591 8.645 -0.054 RESID 17 (N): N 115.939 115.939 117.097 -1.158 RESID 17 (N): HA 4.742 4.742 4.780 -0.038 RESID 17 (N): C 173.861 173.861 174.289 -0.428 RESID 17 (N): CA 53.245 53.245 53.598 -0.353 RESID 17 (N): CB 37.964 37.964 39.233 -1.269 RESID 17 (N): H 9.019 9.019 7.951 1.068 RESID 18 (F): N 122.971 122.971 120.551 2.420 RESID 18 (F): HA 4.249 4.249 4.550 -0.301 RESID 18 (F): C 174.716 174.716 174.034 0.682 RESID 18 (F): CA 57.809 57.809 57.042 0.767 RESID 18 (F): CB 41.528 41.528 41.191 0.337 RESID 18 (F): H 7.851 7.851 7.578 0.273 RESID 19 (D): N 126.991 126.991 128.180 -1.189 RESID 19 (D): HA 4.882 4.882 4.640 0.242 RESID 19 (D): C 176.264 176.264 176.195 0.069 RESID 19 (D): CA 51.600 51.600 53.596 -1.996 RESID 19 (D): CB 38.276 38.276 39.060 -0.784 RESID 19 (D): H 8.001 8.001 8.238 -0.237 RESID 20 (C): N 125.111 125.111 122.695 2.416 RESID 20 (C): HA 4.764 4.764 4.681 0.083 RESID 20 (C): C 176.853 176.853 176.627 0.226 RESID 20 (C): CA 57.204 57.204 61.004 -3.800 RESID 20 (C): CB 38.893 38.893 27.431 11.462 RESID 20 (C): H 8.487 8.487 8.308 0.179 RESID 21 (R): N 121.691 121.691 121.118 0.573 RESID 21 (R): HA 3.963 3.963 4.033 -0.070 RESID 21 (R): C 178.814 178.814 178.086 0.728 RESID 21 (R): CA 59.324 59.324 59.340 -0.016 RESID 21 (R): CB 28.789 28.789 29.576 -0.787 RESID 21 (R): H 8.632 8.632 8.486 0.146 RESID 22 (R): N 121.608 121.608 118.136 3.472 RESID 22 (R): HA 3.854 3.854 4.065 -0.211 RESID 22 (R): C 178.224 178.224 178.293 -0.069 RESID 22 (R): CA 58.746 58.746 59.446 -0.700 RESID 22 (R): CB 29.730 29.730 29.894 -0.164 RESID 22 (R): H 7.715 7.715 8.367 -0.652 RESID 23 (S): N 116.868 116.868 115.877 0.991 RESID 23 (S): HA 4.343 4.343 4.253 0.090 RESID 23 (S): C 176.057 176.057 176.767 -0.710 RESID 23 (S): CA 63.704 63.704 61.763 1.941 RESID 23 (S): CB 63.778 63.778 63.527 0.251 RESID 23 (S): H 7.396 7.396 8.014 -0.618 RESID 24 (L): N 122.517 122.517 124.512 -1.995 RESID 24 (L): HA 4.217 4.217 4.272 -0.055 RESID 24 (L): C 181.511 181.511 178.900 2.611 RESID 24 (L): CA 57.641 57.641 57.689 -0.048 RESID 24 (L): CB 41.548 41.548 42.043 -0.495 RESID 24 (L): H 8.359 8.359 8.725 -0.366 RESID 25 (R): N 120.439 120.439 118.987 1.452 RESID 25 (R): HA 4.043 4.043 4.067 -0.024 RESID 25 (R): C 177.458 177.458 177.683 -0.225 RESID 25 (R): CA 58.463 58.463 58.673 -0.210 RESID 25 (R): CB 29.743 29.743 29.556 0.187 RESID 25 (R): H 8.055 8.055 8.377 -0.322 RESID 26 (N): N 116.132 116.132 115.748 0.384 RESID 26 (N): HA 4.699 4.699 4.733 -0.034 RESID 26 (N): C 175.704 175.704 175.520 0.184 RESID 26 (N): CA 52.841 52.841 53.173 -0.332 RESID 26 (N): CB 38.803 38.803 38.141 0.662 RESID 26 (N): H 8.145 8.145 7.674 0.471 RESID 27 (G): N 106.366 106.366 106.916 -0.550 RESID 27 (G): C 177.045 177.045 175.716 1.329 RESID 27 (G): CA 45.643 45.643 45.525 0.118 RESID 27 (G): H 7.682 7.682 7.873 -0.191 RESID 28 (D): N 120.906 120.906 122.332 -1.426 RESID 28 (D): HA 4.346 4.346 4.529 -0.183 RESID 28 (D): C 177.885 177.885 178.254 -0.369 RESID 28 (D): CA 57.373 57.373 57.119 0.254 RESID 28 (D): CB 41.212 41.212 40.994 0.218 RESID 28 (D): H 8.422 8.422 8.959 -0.537 RESID 29 (C): N 112.883 112.883 114.617 -1.734 RESID 29 (C): HA 4.223 4.223 4.540 -0.317 RESID 29 (C): C 174.539 174.539 175.714 -1.175 RESID 29 (C): CA 54.702 54.702 59.770 -5.068 RESID 29 (C): CB 33.480 33.480 26.549 6.931 RESID 29 (C): H 8.230 8.230 8.495 -0.265 RESID 30 (D): N 115.191 115.191 117.732 -2.541 RESID 30 (D): HA 4.905 4.905 4.769 0.136 RESID 30 (D): C 174.245 174.245 175.084 -0.839 RESID 30 (D): CA 52.794 52.794 54.248 -1.454 RESID 30 (D): CB 42.028 42.028 41.120 0.908 RESID 30 (D): H 7.303 7.303 8.039 -0.736 RESID 31 (N): N 119.001 119.001 119.662 -0.661 RESID 31 (N): HA 4.826 4.826 4.842 -0.016 RESID 31 (N): C 176.706 176.706 175.430 1.276 RESID 31 (N): CA 51.456 51.456 52.349 -0.893 RESID 31 (N): CB 39.474 39.474 39.738 -0.264 RESID 31 (N): H 7.137 7.137 7.656 -0.519 RESID 32 (D): N 128.541 128.541 126.219 2.322 RESID 32 (D): HA 4.350 4.350 4.314 0.036 RESID 32 (D): C 177.752 177.752 177.088 0.664 RESID 32 (D): CA 57.559 57.559 57.316 0.243 RESID 32 (D): CB 40.323 40.323 40.711 -0.388 RESID 32 (D): H 9.301 9.301 8.933 0.368 RESID 33 (D): N 117.374 117.374 118.081 -0.707 RESID 33 (D): HA 4.591 4.591 4.485 0.106 RESID 33 (D): C 177.369 177.369 177.180 0.189 RESID 33 (D): CA 56.029 56.029 56.025 0.004 RESID 33 (D): CB 40.487 40.487 41.192 -0.705 RESID 33 (D): H 8.350 8.350 8.019 0.331 RESID 34 (K): N 116.891 116.891 117.411 -0.520 RESID 34 (K): HA 4.817 4.817 4.526 0.291 RESID 34 (K): C 175.969 175.969 177.976 -2.007 RESID 34 (K): CA 54.197 54.197 55.882 -1.685 RESID 34 (K): CB 33.697 33.697 33.154 0.543 RESID 34 (K): H 7.923 7.923 7.731 0.192 RESID 35 (L): N 121.373 121.373 122.445 -1.072 RESID 35 (L): HA 4.120 4.120 4.004 0.116 RESID 35 (L): C 179.683 179.683 178.193 1.490 RESID 35 (L): CA 58.767 58.767 58.839 -0.072 RESID 35 (L): CB 42.354 42.354 41.674 0.680 RESID 35 (L): H 7.205 7.205 8.224 -1.019 RESID 36 (L): N 119.471 119.471 118.848 0.623 RESID 36 (L): HA 4.025 4.025 3.861 0.164 RESID 36 (L): C 179.890 179.890 178.247 1.643 RESID 36 (L): CA 57.683 57.683 58.104 -0.421 RESID 36 (L): CB 40.586 40.586 41.812 -1.226 RESID 36 (L): H 8.348 8.348 8.117 0.231 RESID 37 (E): N 120.392 120.392 119.334 1.058 RESID 37 (E): HA 4.061 4.061 4.032 0.029 RESID 37 (E): C 179.035 179.035 179.050 -0.015 RESID 37 (E): CA 59.318 59.318 59.678 -0.360 RESID 37 (E): CB 29.679 29.679 29.443 0.236 RESID 37 (E): H 8.097 8.097 8.140 -0.043 RESID 38 (M): N 118.342 118.342 118.549 -0.207 RESID 38 (M): HA 4.445 4.445 4.368 0.077 RESID 38 (M): C 179.256 179.256 179.434 -0.178 RESID 38 (M): CA 56.610 56.610 57.252 -0.642 RESID 38 (M): CB 34.840 34.840 31.878 2.962 RESID 38 (M): H 9.155 9.155 8.717 0.438 RESID 39 (G): N 106.622 106.622 106.259 0.363 RESID 39 (G): C 173.758 173.758 175.281 -1.523 RESID 39 (G): CA 46.432 46.432 46.966 -0.534 RESID 39 (G): H 8.440 8.440 8.213 0.227 RESID 40 (Y): N 118.149 118.149 120.811 -2.662 RESID 40 (Y): HA 4.346 4.346 4.371 -0.025 RESID 40 (Y): C 177.030 177.030 175.989 1.041 RESID 40 (Y): CA 59.352 59.352 59.921 -0.569 RESID 40 (Y): CB 38.824 38.824 39.372 -0.548 RESID 40 (Y): H 7.273 7.273 7.519 -0.246 RESID 41 (Y): N 114.236 114.236 114.041 0.195 RESID 41 (Y): HA 4.264 4.264 4.260 0.004 RESID 41 (Y): C 176.735 176.735 175.559 1.176 RESID 41 (Y): CA 60.472 60.472 61.390 -0.918 RESID 41 (Y): CB 40.328 40.328 39.191 1.137 RESID 41 (Y): H 8.406 8.406 8.378 0.028 RESID 42 (C): N 114.860 114.860 115.630 -0.770 RESID 42 (C): HA 5.867 5.867 5.061 0.806 RESID 42 (C): CA 52.180 52.180 56.321 -4.141 RESID 42 (C): CB 42.060 42.060 26.780 15.280 RESID 42 (C): H 8.263 8.263 7.848 0.415 RESID 43 (P): HA 4.110 4.110 4.565 -0.455 RESID 43 (P): C 178.696 178.696 178.168 0.528 RESID 43 (P): CA 65.933 65.933 65.729 0.204 RESID 43 (P): CB 30.667 30.667 32.445 -1.778 RESID 44 (V): N 119.320 119.320 119.146 0.174 RESID 44 (V): HA 3.950 3.950 4.026 -0.076 RESID 44 (V): C 181.231 181.231 178.200 3.031 RESID 44 (V): CA 65.088 65.088 65.130 -0.042 RESID 44 (V): CB 31.012 31.012 31.819 -0.807 RESID 44 (V): H 7.765 7.765 7.653 0.112 RESID 45 (T): N 123.436 123.436 115.550 7.886 RESID 45 (T): HA 3.932 3.932 3.989 -0.057 RESID 45 (T): C 176.057 176.057 175.544 0.513 RESID 45 (T): CA 68.006 68.006 66.104 1.902 RESID 45 (T): CB 68.067 68.067 68.823 -0.756 RESID 45 (T): H 9.493 9.493 8.667 0.826 RESID 46 (C): N 111.562 111.562 117.099 -5.537 RESID 46 (C): HA 4.704 4.704 4.344 0.360 RESID 46 (C): C 174.893 174.893 175.306 -0.413 RESID 46 (C): CA 51.191 51.191 58.933 -7.742 RESID 46 (C): CB 33.122 33.122 27.084 6.038 RESID 46 (C): H 8.217 8.217 7.751 0.466 RESID 47 (G): N 108.271 108.271 107.363 0.908 RESID 47 (G): C 175.247 175.247 174.529 0.718 RESID 47 (G): CA 46.221 46.221 45.125 1.096 RESID 47 (G): H 7.634 7.634 7.284 0.350 RESID 48 (F): N 119.119 119.119 117.293 1.826 RESID 48 (F): HA 4.711 4.711 4.778 -0.067 RESID 48 (F): C 175.748 175.748 176.233 -0.485 RESID 48 (F): CA 55.736 55.736 57.989 -2.253 RESID 48 (F): CB 37.919 37.919 40.220 -2.301 RESID 48 (F): H 8.782 8.782 8.389 0.393 RESID 49 (C): N 113.564 113.564 116.809 -3.245 RESID 49 (C): HA 4.809 4.809 4.842 -0.033 RESID 49 (C): C 171.710 171.710 173.024 -1.314 RESID 49 (C): CA 53.634 53.634 57.455 -3.821 RESID 49 (C): CB 45.018 45.018 30.452 14.566 RESID 49 (C): H 7.766 7.766 7.859 -0.093 RESID 50 (E): N 121.996 121.996 121.725 0.271 RESID 50 (E): HA 4.783 4.783 4.811 -0.028 RESID 50 (E): CA 52.381 52.381 54.269 -1.888 RESID 50 (E): CB 30.194 30.194 30.110 0.083 RESID 50 (E): H 8.507 8.507 8.671 -0.164 N HA C CA CB H RESID 3 (I): -1.485 0.177 -1.237 -1.478 0.015 -0.272 RESID 4 (R): 4.028 0.330 -1.945 -3.264 0.990 0.107 RESID 5 (T): 0.241 0.192 -0.433 -1.899 1.298 0.716 RESID 6 (A): 2.945 -0.013 0.171 0.190 -0.070 0.741 RESID 7 (A): -0.540 0.068 0.421 0.580 -0.520 0.770 RESID 8 (D): -1.626 0.059 -0.515 0.265 -0.585 -0.303 RESID 9 (M): 3.415 0.294 0.485 -0.946 2.179 0.192 RESID 10 (E): 3.054 0.109 -0.048 -0.854 -0.521 -0.661 RESID 11 (H): -0.453 -0.031 -1.078 -1.832 -1.504 0.352 RESID 12 (C): -0.989 -0.214 -1.028 -3.227 12.394 0.123 RESID 13 (A): 1.615 -0.151 -0.126 0.520 0.021 -0.487 RESID 14 (D): 0.550 0.292 0.950 0.056 -0.516 0.109 RESID 15 (E): 2.835 0.142 0.623 -1.096 -0.970 0.870 RESID 16 (K): 3.398 -0.083 0.119 0.273 -0.119 -0.054 RESID 17 (N): -1.158 -0.038 -0.428 -0.353 -1.269 1.068 RESID 18 (F): 2.420 -0.301 0.682 0.767 0.337 0.273 RESID 19 (D): -1.189 0.242 0.069 -1.996 -0.784 -0.237 RESID 20 (C): 2.416 0.083 0.226 -3.800 11.462 0.179 RESID 21 (R): 0.573 -0.070 0.728 -0.016 -0.787 0.146 RESID 22 (R): 3.472 -0.211 -0.069 -0.700 -0.164 -0.652 RESID 23 (S): 0.991 0.090 -0.710 1.941 0.251 -0.618 RESID 24 (L): -1.995 -0.055 2.611 -0.048 -0.495 -0.366 RESID 25 (R): 1.452 -0.024 -0.225 -0.210 0.187 -0.322 RESID 26 (N): 0.384 -0.034 0.184 -0.332 0.662 0.471 RESID 27 (G): -0.550 ----- 1.329 0.118 ----- -0.191 RESID 28 (D): -1.426 -0.183 -0.369 0.254 0.218 -0.537 RESID 29 (C): -1.734 -0.317 -1.175 -5.068 6.931 -0.265 RESID 30 (D): -2.541 0.136 -0.839 -1.454 0.908 -0.736 RESID 31 (N): -0.661 -0.016 1.276 -0.893 -0.264 -0.519 RESID 32 (D): 2.322 0.036 0.664 0.243 -0.388 0.368 RESID 33 (D): -0.707 0.106 0.189 0.004 -0.705 0.331 RESID 34 (K): -0.520 0.291 -2.007 -1.685 0.543 0.192 RESID 35 (L): -1.072 0.116 1.490 -0.072 0.680 -1.019 RESID 36 (L): 0.623 0.164 1.643 -0.421 -1.226 0.231 RESID 37 (E): 1.058 0.029 -0.015 -0.360 0.236 -0.043 RESID 38 (M): -0.207 0.077 -0.178 -0.642 2.962 0.438 RESID 39 (G): 0.363 ----- -1.523 -0.534 ----- 0.227 RESID 40 (Y): -2.662 -0.025 1.041 -0.569 -0.548 -0.246 RESID 41 (Y): 0.195 0.004 1.176 -0.918 1.137 0.028 RESID 42 (C): -0.770 0.806 ----- -4.141 15.280 0.415 RESID 43 (P): ----- -0.455 0.528 0.204 -1.778 ----- RESID 44 (V): 0.174 -0.076 3.031 -0.042 -0.807 0.112 RESID 45 (T): 7.886 -0.057 0.513 1.902 -0.756 0.826 RESID 46 (C): -5.537 0.360 -0.413 -7.742 6.038 0.466 RESID 47 (G): 0.908 ----- 0.718 1.096 ----- 0.350 RESID 48 (F): 1.826 -0.067 -0.485 -2.253 -2.301 0.393 RESID 49 (C): -3.245 -0.033 -1.314 -3.821 14.566 -0.093 RESID 50 (E): 0.271 -0.028 ----- -1.888 0.083 -0.164 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 48 Average Difference: -0.379 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 52 Average Difference: -0.061 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 47 Average Difference: -0.064 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 2.002 ppm Count: 49 Average Difference: 0.936 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 4.311 ppm Count: 46 Average Difference: -1.346 +/- 4.140 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 48 Average Difference: -0.062 +/- 0.466 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.031 0.808 RESID 2 (D): HA 4.685 4.685 4.715 -0.030 RESID 2 (D): C 175.735 175.735 177.659 -1.924 RESID 2 (D): CA 53.965 53.965 53.575 0.390 RESID 2 (D): CB 41.031 41.031 42.060 -1.029 RESID 2 (D): H 8.735 8.735 8.410 0.325 RESID 3 (I): N 121.374 121.374 124.062 -2.688 RESID 3 (I): HA 4.109 4.109 4.012 0.097 RESID 3 (I): C 176.131 176.131 176.775 -0.644 RESID 3 (I): CA 60.961 60.961 60.407 0.554 RESID 3 (I): CB 38.238 38.238 36.805 1.433 RESID 3 (I): H 8.204 8.204 8.621 -0.417 RESID 4 (R): N 124.665 124.665 120.250 4.415 RESID 4 (R): HA 4.361 4.361 4.260 0.101 RESID 4 (R): C 176.279 176.279 177.893 -1.614 RESID 4 (R): CA 55.740 55.740 58.030 -2.290 RESID 4 (R): CB 30.577 30.577 29.708 0.869 RESID 4 (R): H 8.378 8.378 7.835 0.543 RESID 5 (T): N 114.675 114.675 115.295 -0.620 RESID 5 (T): HA 4.340 4.340 4.206 0.134 RESID 5 (T): C 174.362 174.362 175.044 -0.682 RESID 5 (T): CA 61.127 61.127 63.325 -2.198 RESID 5 (T): CB 69.840 69.840 68.576 1.264 RESID 5 (T): H 8.200 8.200 7.479 0.721 RESID 6 (A): N 125.610 125.610 122.953 2.657 RESID 6 (A): HA 4.249 4.249 4.368 -0.119 RESID 6 (A): C 177.708 177.708 177.444 0.264 RESID 6 (A): CA 52.596 52.596 51.859 0.737 RESID 6 (A): CB 18.902 18.902 19.053 -0.151 RESID 6 (A): H 8.308 8.308 7.270 1.038 RESID 7 (A): N 122.285 122.285 123.063 -0.778 RESID 7 (A): HA 4.214 4.214 4.125 0.089 RESID 7 (A): C 177.679 177.679 177.429 0.250 RESID 7 (A): CA 52.554 52.554 52.561 -0.007 RESID 7 (A): CB 18.895 18.895 19.171 -0.276 RESID 7 (A): H 8.158 8.158 7.429 0.729 RESID 8 (D): N 118.260 118.260 123.415 -5.155 RESID 8 (D): HA 4.565 4.565 4.670 -0.105 RESID 8 (D): C 176.337 176.337 177.222 -0.885 RESID 8 (D): CA 53.840 53.840 54.656 -0.816 RESID 8 (D): CB 40.532 40.532 40.885 -0.353 RESID 8 (D): H 8.143 8.143 8.654 -0.511 RESID 9 (M): N 120.030 120.030 117.649 2.381 RESID 9 (M): HA 4.394 4.394 4.360 0.034 RESID 9 (M): C 176.396 176.396 176.928 -0.532 RESID 9 (M): CA 55.336 55.336 56.859 -1.523 RESID 9 (M): CB 32.471 32.471 31.216 1.255 RESID 9 (M): H 8.141 8.141 8.023 0.118 RESID 10 (E): N 120.623 120.623 120.581 0.042 RESID 10 (E): HA 4.154 4.154 4.115 0.039 RESID 10 (E): C 176.190 176.190 176.203 -0.013 RESID 10 (E): CA 56.674 56.674 57.342 -0.668 RESID 10 (E): CB 29.607 29.607 29.621 -0.014 RESID 10 (E): H 8.292 8.292 8.282 0.010 RESID 11 (H): N 117.798 117.798 119.136 -1.338 RESID 11 (H): HA 4.674 4.674 4.823 -0.149 RESID 11 (H): C 173.434 173.434 174.488 -1.054 RESID 11 (H): CA 54.260 54.260 56.028 -1.768 RESID 11 (H): CB 28.816 28.816 30.306 -1.490 RESID 11 (H): H 8.230 8.230 7.580 0.650 RESID 12 (C): N 123.037 123.037 121.220 1.817 RESID 12 (C): HA 4.480 4.480 4.775 -0.295 RESID 12 (C): C 171.960 171.960 173.225 -1.265 RESID 12 (C): CA 55.284 55.284 57.918 -2.634 RESID 12 (C): CB 41.280 41.280 30.219 11.061 RESID 12 (C): H 8.568 8.568 8.801 -0.233 RESID 13 (A): N 126.606 126.606 123.032 3.574 RESID 13 (A): HA 4.423 4.423 4.546 -0.123 RESID 13 (A): C 175.866 175.866 176.138 -0.272 RESID 13 (A): CA 51.636 51.636 51.294 0.342 RESID 13 (A): CB 21.355 21.355 21.066 0.289 RESID 13 (A): H 7.778 7.778 8.156 -0.378 RESID 14 (D): N 121.969 121.969 121.667 0.302 RESID 14 (D): HA 4.923 4.923 4.558 0.365 RESID 14 (D): C 177.310 177.310 176.368 0.942 RESID 14 (D): CA 53.827 53.827 54.050 -0.223 RESID 14 (D): CB 40.869 40.869 41.160 -0.291 RESID 14 (D): H 8.604 8.604 8.492 0.112 RESID 15 (E): N 125.948 125.948 123.613 2.335 RESID 15 (E): HA 4.314 4.314 4.170 0.144 RESID 15 (E): C 177.531 177.531 176.925 0.606 RESID 15 (E): CA 56.341 56.341 57.491 -1.150 RESID 15 (E): CB 29.836 29.836 30.853 -1.017 RESID 15 (E): H 9.520 9.520 8.545 0.975 RESID 16 (K): N 126.434 126.434 123.234 3.200 RESID 16 (K): HA 4.167 4.167 4.258 -0.091 RESID 16 (K): C 177.399 177.399 176.597 0.802 RESID 16 (K): CA 58.312 58.312 58.388 -0.076 RESID 16 (K): CB 32.303 32.303 32.564 -0.261 RESID 16 (K): H 8.591 8.591 8.683 -0.092 RESID 17 (N): N 115.939 115.939 116.867 -0.928 RESID 17 (N): HA 4.742 4.742 4.725 0.017 RESID 17 (N): C 173.861 173.861 174.586 -0.725 RESID 17 (N): CA 53.245 53.245 53.557 -0.312 RESID 17 (N): CB 37.964 37.964 38.789 -0.825 RESID 17 (N): H 9.019 9.019 8.122 0.897 RESID 18 (F): N 122.971 122.971 119.956 3.015 RESID 18 (F): HA 4.249 4.249 4.469 -0.220 RESID 18 (F): C 174.716 174.716 174.444 0.272 RESID 18 (F): CA 57.809 57.809 57.420 0.389 RESID 18 (F): CB 41.528 41.528 41.404 0.124 RESID 18 (F): H 7.851 7.851 7.632 0.219 RESID 19 (D): N 126.991 126.991 127.737 -0.746 RESID 19 (D): HA 4.882 4.882 4.703 0.179 RESID 19 (D): C 176.264 176.264 176.243 0.021 RESID 19 (D): CA 51.600 51.600 53.569 -1.969 RESID 19 (D): CB 38.276 38.276 39.215 -0.939 RESID 19 (D): H 8.001 8.001 8.104 -0.103 RESID 20 (C): N 125.111 125.111 122.611 2.500 RESID 20 (C): HA 4.764 4.764 4.516 0.248 RESID 20 (C): C 176.853 176.853 176.439 0.414 RESID 20 (C): CA 57.204 57.204 61.182 -3.978 RESID 20 (C): CB 38.893 38.893 27.173 11.720 RESID 20 (C): H 8.487 8.487 8.271 0.216 RESID 21 (R): N 121.691 121.691 121.033 0.658 RESID 21 (R): HA 3.963 3.963 4.042 -0.079 RESID 21 (R): C 178.814 178.814 178.086 0.728 RESID 21 (R): CA 59.324 59.324 59.344 -0.020 RESID 21 (R): CB 28.789 28.789 29.610 -0.821 RESID 21 (R): H 8.632 8.632 8.465 0.167 RESID 22 (R): N 121.608 121.608 119.110 2.498 RESID 22 (R): HA 3.854 3.854 4.152 -0.298 RESID 22 (R): C 178.224 178.224 178.647 -0.423 RESID 22 (R): CA 58.746 58.746 59.292 -0.546 RESID 22 (R): CB 29.730 29.730 29.907 -0.177 RESID 22 (R): H 7.715 7.715 8.406 -0.691 RESID 23 (S): N 116.868 116.868 116.820 0.048 RESID 23 (S): HA 4.343 4.343 4.230 0.113 RESID 23 (S): C 176.057 176.057 176.602 -0.545 RESID 23 (S): CA 63.704 63.704 62.433 1.271 RESID 23 (S): CB 63.778 63.778 63.523 0.255 RESID 23 (S): H 7.396 7.396 8.134 -0.738 RESID 24 (L): N 122.517 122.517 123.323 -0.806 RESID 24 (L): HA 4.217 4.217 4.181 0.036 RESID 24 (L): C 181.511 181.511 178.906 2.605 RESID 24 (L): CA 57.641 57.641 57.711 -0.070 RESID 24 (L): CB 41.548 41.548 41.948 -0.400 RESID 24 (L): H 8.359 8.359 8.797 -0.438 RESID 25 (R): N 120.439 120.439 118.851 1.588 RESID 25 (R): HA 4.043 4.043 4.054 -0.011 RESID 25 (R): C 177.458 177.458 177.776 -0.318 RESID 25 (R): CA 58.463 58.463 58.663 -0.200 RESID 25 (R): CB 29.743 29.743 29.539 0.204 RESID 25 (R): H 8.055 8.055 8.200 -0.145 RESID 26 (N): N 116.132 116.132 115.920 0.212 RESID 26 (N): HA 4.699 4.699 4.726 -0.027 RESID 26 (N): C 175.704 175.704 175.533 0.171 RESID 26 (N): CA 52.841 52.841 53.279 -0.438 RESID 26 (N): CB 38.803 38.803 38.153 0.650 RESID 26 (N): H 8.145 8.145 7.786 0.359 RESID 27 (G): N 106.366 106.366 107.465 -1.099 RESID 27 (G): C 177.045 177.045 175.656 1.389 RESID 27 (G): CA 45.643 45.643 45.854 -0.211 RESID 27 (G): H 7.682 7.682 7.984 -0.302 RESID 28 (D): N 120.906 120.906 121.582 -0.676 RESID 28 (D): HA 4.346 4.346 4.467 -0.121 RESID 28 (D): C 177.885 177.885 177.943 -0.058 RESID 28 (D): CA 57.373 57.373 56.882 0.491 RESID 28 (D): CB 41.212 41.212 40.933 0.279 RESID 28 (D): H 8.422 8.422 8.719 -0.297 RESID 29 (C): N 112.883 112.883 114.586 -1.703 RESID 29 (C): HA 4.223 4.223 4.489 -0.266 RESID 29 (C): C 174.539 174.539 175.759 -1.220 RESID 29 (C): CA 54.702 54.702 59.894 -5.192 RESID 29 (C): CB 33.480 33.480 26.593 6.887 RESID 29 (C): H 8.230 8.230 8.497 -0.267 RESID 30 (D): N 115.191 115.191 117.522 -2.331 RESID 30 (D): HA 4.905 4.905 4.752 0.153 RESID 30 (D): C 174.245 174.245 175.152 -0.907 RESID 30 (D): CA 52.794 52.794 54.315 -1.521 RESID 30 (D): CB 42.028 42.028 40.999 1.029 RESID 30 (D): H 7.303 7.303 8.002 -0.699 RESID 31 (N): N 119.001 119.001 119.233 -0.232 RESID 31 (N): HA 4.826 4.826 4.848 -0.022 RESID 31 (N): C 176.706 176.706 176.101 0.605 RESID 31 (N): CA 51.456 51.456 52.281 -0.825 RESID 31 (N): CB 39.474 39.474 39.552 -0.078 RESID 31 (N): H 7.137 7.137 7.611 -0.474 RESID 32 (D): N 128.541 128.541 126.948 1.593 RESID 32 (D): HA 4.350 4.350 4.385 -0.035 RESID 32 (D): C 177.752 177.752 177.002 0.750 RESID 32 (D): CA 57.559 57.559 57.191 0.367 RESID 32 (D): CB 40.323 40.323 40.588 -0.265 RESID 32 (D): H 9.301 9.301 9.019 0.282 RESID 33 (D): N 117.374 117.374 118.231 -0.857 RESID 33 (D): HA 4.591 4.591 4.549 0.042 RESID 33 (D): C 177.369 177.369 177.386 -0.017 RESID 33 (D): CA 56.029 56.029 55.980 0.049 RESID 33 (D): CB 40.487 40.487 40.726 -0.239 RESID 33 (D): H 8.350 8.350 8.323 0.027 RESID 34 (K): N 116.891 116.891 117.620 -0.729 RESID 34 (K): HA 4.817 4.817 4.590 0.227 RESID 34 (K): C 175.969 175.969 177.884 -1.915 RESID 34 (K): CA 54.197 54.197 55.936 -1.739 RESID 34 (K): CB 33.697 33.697 33.549 0.148 RESID 34 (K): H 7.923 7.923 7.860 0.063 RESID 35 (L): N 121.373 121.373 122.461 -1.088 RESID 35 (L): HA 4.120 4.120 4.136 -0.016 RESID 35 (L): C 179.683 179.683 178.257 1.426 RESID 35 (L): CA 58.767 58.767 58.972 -0.205 RESID 35 (L): CB 42.354 42.354 41.727 0.627 RESID 35 (L): H 7.205 7.205 8.270 -1.065 RESID 36 (L): N 119.471 119.471 119.104 0.367 RESID 36 (L): HA 4.025 4.025 3.947 0.078 RESID 36 (L): C 179.890 179.890 178.288 1.602 RESID 36 (L): CA 57.683 57.683 58.350 -0.667 RESID 36 (L): CB 40.586 40.586 41.856 -1.270 RESID 36 (L): H 8.348 8.348 8.159 0.189 RESID 37 (E): N 120.392 120.392 119.219 1.173 RESID 37 (E): HA 4.061 4.061 4.055 0.006 RESID 37 (E): C 179.035 179.035 179.065 -0.030 RESID 37 (E): CA 59.318 59.318 59.682 -0.364 RESID 37 (E): CB 29.679 29.679 29.447 0.233 RESID 37 (E): H 8.097 8.097 8.217 -0.120 RESID 38 (M): N 118.342 118.342 118.469 -0.127 RESID 38 (M): HA 4.445 4.445 4.390 0.055 RESID 38 (M): C 179.256 179.256 179.234 0.022 RESID 38 (M): CA 56.610 56.610 57.174 -0.564 RESID 38 (M): CB 34.840 34.840 31.757 3.083 RESID 38 (M): H 9.155 9.155 8.705 0.450 RESID 39 (G): N 106.622 106.622 106.045 0.577 RESID 39 (G): C 173.758 173.758 175.275 -1.517 RESID 39 (G): CA 46.432 46.432 46.919 -0.487 RESID 39 (G): H 8.440 8.440 8.553 -0.113 RESID 40 (Y): N 118.149 118.149 120.982 -2.833 RESID 40 (Y): HA 4.346 4.346 4.252 0.094 RESID 40 (Y): C 177.030 177.030 176.192 0.838 RESID 40 (Y): CA 59.352 59.352 60.773 -1.421 RESID 40 (Y): CB 38.824 38.824 39.398 -0.574 RESID 40 (Y): H 7.273 7.273 7.577 -0.304 RESID 41 (Y): N 114.236 114.236 114.906 -0.670 RESID 41 (Y): HA 4.264 4.264 4.345 -0.081 RESID 41 (Y): C 176.735 176.735 175.623 1.112 RESID 41 (Y): CA 60.472 60.472 61.602 -1.130 RESID 41 (Y): CB 40.328 40.328 39.374 0.953 RESID 41 (Y): H 8.406 8.406 8.460 -0.054 RESID 42 (C): N 114.860 114.860 115.372 -0.512 RESID 42 (C): HA 5.867 5.867 4.930 0.937 RESID 42 (C): CA 52.180 52.180 56.340 -4.160 RESID 42 (C): CB 42.060 42.060 26.679 15.381 RESID 42 (C): H 8.263 8.263 7.498 0.765 RESID 43 (P): HA 4.110 4.110 4.395 -0.285 RESID 43 (P): C 178.696 178.696 177.969 0.727 RESID 43 (P): CA 65.933 65.933 65.696 0.237 RESID 43 (P): CB 30.667 30.667 32.264 -1.597 RESID 44 (V): N 119.320 119.320 119.089 0.231 RESID 44 (V): HA 3.950 3.950 3.942 0.007 RESID 44 (V): C 181.231 181.231 179.084 2.147 RESID 44 (V): CA 65.088 65.088 65.290 -0.202 RESID 44 (V): CB 31.012 31.012 31.161 -0.149 RESID 44 (V): H 7.765 7.765 7.769 -0.004 RESID 45 (T): N 123.436 123.436 117.637 5.799 RESID 45 (T): HA 3.932 3.932 4.060 -0.128 RESID 45 (T): C 176.057 176.057 175.452 0.605 RESID 45 (T): CA 68.006 68.006 66.334 1.672 RESID 45 (T): CB 68.067 68.067 68.437 -0.370 RESID 45 (T): H 9.493 9.493 8.622 0.871 RESID 46 (C): N 111.562 111.562 118.181 -6.619 RESID 46 (C): HA 4.704 4.704 4.255 0.449 RESID 46 (C): C 174.893 174.893 175.069 -0.176 RESID 46 (C): CA 51.191 51.191 58.322 -7.131 RESID 46 (C): CB 33.122 33.122 25.808 7.314 RESID 46 (C): H 8.217 8.217 7.516 0.701 RESID 47 (G): N 108.271 108.271 107.614 0.657 RESID 47 (G): C 175.247 175.247 174.800 0.447 RESID 47 (G): CA 46.221 46.221 45.518 0.703 RESID 47 (G): H 7.634 7.634 7.411 0.223 RESID 48 (F): N 119.119 119.119 116.515 2.604 RESID 48 (F): HA 4.711 4.711 4.814 -0.103 RESID 48 (F): C 175.748 175.748 176.244 -0.496 RESID 48 (F): CA 55.736 55.736 56.764 -1.028 RESID 48 (F): CB 37.919 37.919 40.109 -2.190 RESID 48 (F): H 8.782 8.782 8.543 0.239 RESID 49 (C): N 113.564 113.564 117.435 -3.871 RESID 49 (C): HA 4.809 4.809 4.627 0.182 RESID 49 (C): C 171.710 171.710 173.573 -1.863 RESID 49 (C): CA 53.634 53.634 57.950 -4.316 RESID 49 (C): CB 45.018 45.018 30.980 14.038 RESID 49 (C): H 7.766 7.766 7.788 -0.022 RESID 50 (E): N 121.996 121.996 122.728 -0.732 RESID 50 (E): HA 4.783 4.783 4.820 -0.037 RESID 50 (E): CA 52.381 52.381 54.443 -2.062 RESID 50 (E): CB 30.194 30.194 30.387 -0.192 RESID 50 (E): H 8.507 8.507 8.862 -0.355 N HA C CA CB H RESID 3 (I): -2.688 0.097 -0.644 0.554 1.433 -0.417 RESID 4 (R): 4.415 0.101 -1.614 -2.290 0.869 0.543 RESID 5 (T): -0.620 0.134 -0.682 -2.198 1.264 0.721 RESID 6 (A): 2.657 -0.119 0.264 0.737 -0.151 1.038 RESID 7 (A): -0.778 0.089 0.250 -0.007 -0.276 0.729 RESID 8 (D): -5.155 -0.105 -0.885 -0.816 -0.353 -0.511 RESID 9 (M): 2.381 0.034 -0.532 -1.523 1.255 0.118 RESID 10 (E): 0.042 0.039 -0.013 -0.668 -0.014 0.010 RESID 11 (H): -1.338 -0.149 -1.054 -1.768 -1.490 0.650 RESID 12 (C): 1.817 -0.295 -1.265 -2.634 11.061 -0.233 RESID 13 (A): 3.574 -0.123 -0.272 0.342 0.289 -0.378 RESID 14 (D): 0.302 0.365 0.942 -0.223 -0.291 0.112 RESID 15 (E): 2.335 0.144 0.606 -1.150 -1.017 0.975 RESID 16 (K): 3.200 -0.091 0.802 -0.076 -0.261 -0.092 RESID 17 (N): -0.928 0.017 -0.725 -0.312 -0.825 0.897 RESID 18 (F): 3.015 -0.220 0.272 0.389 0.124 0.219 RESID 19 (D): -0.746 0.179 0.021 -1.969 -0.939 -0.103 RESID 20 (C): 2.500 0.248 0.414 -3.978 11.720 0.216 RESID 21 (R): 0.658 -0.079 0.728 -0.020 -0.821 0.167 RESID 22 (R): 2.498 -0.298 -0.423 -0.546 -0.177 -0.691 RESID 23 (S): 0.048 0.113 -0.545 1.271 0.255 -0.738 RESID 24 (L): -0.806 0.036 2.605 -0.070 -0.400 -0.438 RESID 25 (R): 1.588 -0.011 -0.318 -0.200 0.204 -0.145 RESID 26 (N): 0.212 -0.027 0.171 -0.438 0.650 0.359 RESID 27 (G): -1.099 ----- 1.389 -0.211 ----- -0.302 RESID 28 (D): -0.676 -0.121 -0.058 0.491 0.279 -0.297 RESID 29 (C): -1.703 -0.266 -1.220 -5.192 6.887 -0.267 RESID 30 (D): -2.331 0.153 -0.907 -1.521 1.029 -0.699 RESID 31 (N): -0.232 -0.022 0.605 -0.825 -0.078 -0.474 RESID 32 (D): 1.593 -0.035 0.750 0.367 -0.265 0.282 RESID 33 (D): -0.857 0.042 -0.017 0.049 -0.239 0.027 RESID 34 (K): -0.729 0.227 -1.915 -1.739 0.148 0.063 RESID 35 (L): -1.088 -0.016 1.426 -0.205 0.627 -1.065 RESID 36 (L): 0.367 0.078 1.602 -0.667 -1.270 0.189 RESID 37 (E): 1.173 0.006 -0.030 -0.364 0.233 -0.120 RESID 38 (M): -0.127 0.055 0.022 -0.564 3.083 0.450 RESID 39 (G): 0.577 ----- -1.517 -0.487 ----- -0.113 RESID 40 (Y): -2.833 0.094 0.838 -1.421 -0.574 -0.304 RESID 41 (Y): -0.670 -0.081 1.112 -1.130 0.953 -0.054 RESID 42 (C): -0.512 0.937 ----- -4.160 15.381 0.765 RESID 43 (P): ----- -0.285 0.727 0.237 -1.597 ----- RESID 44 (V): 0.231 0.007 2.147 -0.202 -0.149 -0.004 RESID 45 (T): 5.799 -0.128 0.605 1.672 -0.370 0.871 RESID 46 (C): -6.619 0.449 -0.176 -7.131 7.314 0.701 RESID 47 (G): 0.657 ----- 0.447 0.703 ----- 0.223 RESID 48 (F): 2.604 -0.103 -0.496 -1.028 -2.190 0.239 RESID 49 (C): -3.871 0.182 -1.863 -4.316 14.038 -0.022 RESID 50 (E): -0.732 -0.037 ----- -2.062 -0.192 -0.355 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 48 Average Difference: -0.165 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 52 Average Difference: -0.047 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 47 Average Difference: 0.007 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.925 ppm Count: 49 Average Difference: 0.957 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 4.247 ppm Count: 46 Average Difference: -1.394 +/- 4.056 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 48 Average Difference: -0.064 +/- 0.490 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.590 0.249 RESID 2 (D): HA 4.685 4.685 4.796 -0.111 RESID 2 (D): C 175.735 175.735 177.491 -1.756 RESID 2 (D): CA 53.965 53.965 53.457 0.508 RESID 2 (D): CB 41.031 41.031 42.160 -1.129 RESID 2 (D): H 8.735 8.735 8.204 0.531 RESID 3 (I): N 121.374 121.374 124.402 -3.028 RESID 3 (I): HA 4.109 4.109 3.920 0.189 RESID 3 (I): C 176.131 176.131 176.700 -0.569 RESID 3 (I): CA 60.961 60.961 61.830 -0.869 RESID 3 (I): CB 38.238 38.238 37.861 0.377 RESID 3 (I): H 8.204 8.204 8.726 -0.522 RESID 4 (R): N 124.665 124.665 119.618 5.047 RESID 4 (R): HA 4.361 4.361 4.202 0.159 RESID 4 (R): C 176.279 176.279 177.709 -1.430 RESID 4 (R): CA 55.740 55.740 57.598 -1.858 RESID 4 (R): CB 30.577 30.577 29.738 0.839 RESID 4 (R): H 8.378 8.378 7.893 0.485 RESID 5 (T): N 114.675 114.675 115.520 -0.845 RESID 5 (T): HA 4.340 4.340 4.197 0.143 RESID 5 (T): C 174.362 174.362 174.623 -0.261 RESID 5 (T): CA 61.127 61.127 62.704 -1.577 RESID 5 (T): CB 69.840 69.840 68.693 1.147 RESID 5 (T): H 8.200 8.200 7.448 0.752 RESID 6 (A): N 125.610 125.610 123.023 2.587 RESID 6 (A): HA 4.249 4.249 4.224 0.025 RESID 6 (A): C 177.708 177.708 178.019 -0.311 RESID 6 (A): CA 52.596 52.596 52.321 0.275 RESID 6 (A): CB 18.902 18.902 18.826 0.076 RESID 6 (A): H 8.308 8.308 7.317 0.991 RESID 7 (A): N 122.285 122.285 122.470 -0.185 RESID 7 (A): HA 4.214 4.214 4.180 0.034 RESID 7 (A): C 177.679 177.679 177.397 0.282 RESID 7 (A): CA 52.554 52.554 52.076 0.478 RESID 7 (A): CB 18.895 18.895 19.304 -0.409 RESID 7 (A): H 8.158 8.158 7.457 0.701 RESID 8 (D): N 118.260 118.260 122.883 -4.623 RESID 8 (D): HA 4.565 4.565 4.707 -0.142 RESID 8 (D): C 176.337 176.337 177.055 -0.718 RESID 8 (D): CA 53.840 53.840 55.157 -1.317 RESID 8 (D): CB 40.532 40.532 40.891 -0.358 RESID 8 (D): H 8.143 8.143 8.716 -0.573 RESID 9 (M): N 120.030 120.030 117.468 2.562 RESID 9 (M): HA 4.394 4.394 4.533 -0.139 RESID 9 (M): C 176.396 176.396 176.816 -0.420 RESID 9 (M): CA 55.336 55.336 56.118 -0.782 RESID 9 (M): CB 32.471 32.471 31.403 1.068 RESID 9 (M): H 8.141 8.141 7.958 0.183 RESID 10 (E): N 120.623 120.623 120.166 0.457 RESID 10 (E): HA 4.154 4.154 4.102 0.052 RESID 10 (E): C 176.190 176.190 175.915 0.275 RESID 10 (E): CA 56.674 56.674 57.213 -0.539 RESID 10 (E): CB 29.607 29.607 29.900 -0.293 RESID 10 (E): H 8.292 8.292 8.194 0.098 RESID 11 (H): N 117.798 117.798 119.152 -1.354 RESID 11 (H): HA 4.674 4.674 4.698 -0.024 RESID 11 (H): C 173.434 173.434 174.283 -0.849 RESID 11 (H): CA 54.260 54.260 56.289 -2.029 RESID 11 (H): CB 28.816 28.816 30.489 -1.673 RESID 11 (H): H 8.230 8.230 7.480 0.750 RESID 12 (C): N 123.037 123.037 122.578 0.459 RESID 12 (C): HA 4.480 4.480 4.751 -0.271 RESID 12 (C): C 171.960 171.960 172.960 -1.000 RESID 12 (C): CA 55.284 55.284 58.419 -3.135 RESID 12 (C): CB 41.280 41.280 30.092 11.188 RESID 12 (C): H 8.568 8.568 8.619 -0.051 RESID 13 (A): N 126.606 126.606 123.771 2.835 RESID 13 (A): HA 4.423 4.423 4.578 -0.155 RESID 13 (A): C 175.866 175.866 175.263 0.603 RESID 13 (A): CA 51.636 51.636 50.908 0.728 RESID 13 (A): CB 21.355 21.355 21.833 -0.478 RESID 13 (A): H 7.778 7.778 8.185 -0.407 RESID 14 (D): N 121.969 121.969 119.477 2.492 RESID 14 (D): HA 4.923 4.923 4.475 0.448 RESID 14 (D): C 177.310 177.310 176.390 0.920 RESID 14 (D): CA 53.827 53.827 52.656 1.171 RESID 14 (D): CB 40.869 40.869 41.206 -0.338 RESID 14 (D): H 8.604 8.604 8.257 0.347 RESID 15 (E): N 125.948 125.948 121.358 4.590 RESID 15 (E): HA 4.314 4.314 4.211 0.103 RESID 15 (E): C 177.531 177.531 176.756 0.775 RESID 15 (E): CA 56.341 56.341 56.501 -0.160 RESID 15 (E): CB 29.836 29.836 30.556 -0.720 RESID 15 (E): H 9.520 9.520 8.733 0.787 RESID 16 (K): N 126.434 126.434 122.657 3.777 RESID 16 (K): HA 4.167 4.167 4.218 -0.051 RESID 16 (K): C 177.399 177.399 176.595 0.804 RESID 16 (K): CA 58.312 58.312 58.372 -0.060 RESID 16 (K): CB 32.303 32.303 32.586 -0.282 RESID 16 (K): H 8.591 8.591 8.474 0.117 RESID 17 (N): N 115.939 115.939 117.121 -1.182 RESID 17 (N): HA 4.742 4.742 4.745 -0.003 RESID 17 (N): C 173.861 173.861 174.556 -0.695 RESID 17 (N): CA 53.245 53.245 53.495 -0.250 RESID 17 (N): CB 37.964 37.964 38.667 -0.703 RESID 17 (N): H 9.019 9.019 8.173 0.846 RESID 18 (F): N 122.971 122.971 119.998 2.973 RESID 18 (F): HA 4.249 4.249 4.500 -0.251 RESID 18 (F): C 174.716 174.716 174.390 0.326 RESID 18 (F): CA 57.809 57.809 57.319 0.490 RESID 18 (F): CB 41.528 41.528 41.680 -0.152 RESID 18 (F): H 7.851 7.851 7.616 0.235 RESID 19 (D): N 126.991 126.991 127.796 -0.805 RESID 19 (D): HA 4.882 4.882 4.687 0.195 RESID 19 (D): C 176.264 176.264 176.170 0.094 RESID 19 (D): CA 51.600 51.600 53.583 -1.983 RESID 19 (D): CB 38.276 38.276 39.155 -0.879 RESID 19 (D): H 8.001 8.001 8.101 -0.100 RESID 20 (C): N 125.111 125.111 122.384 2.727 RESID 20 (C): HA 4.764 4.764 4.550 0.214 RESID 20 (C): C 176.853 176.853 176.407 0.446 RESID 20 (C): CA 57.204 57.204 61.069 -3.865 RESID 20 (C): CB 38.893 38.893 27.218 11.675 RESID 20 (C): H 8.487 8.487 8.296 0.191 RESID 21 (R): N 121.691 121.691 121.210 0.481 RESID 21 (R): HA 3.963 3.963 4.044 -0.081 RESID 21 (R): C 178.814 178.814 178.064 0.750 RESID 21 (R): CA 59.324 59.324 59.304 0.020 RESID 21 (R): CB 28.789 28.789 29.577 -0.788 RESID 21 (R): H 8.632 8.632 8.477 0.155 RESID 22 (R): N 121.608 121.608 118.158 3.450 RESID 22 (R): HA 3.854 3.854 4.071 -0.217 RESID 22 (R): C 178.224 178.224 178.278 -0.054 RESID 22 (R): CA 58.746 58.746 59.406 -0.660 RESID 22 (R): CB 29.730 29.730 29.772 -0.042 RESID 22 (R): H 7.715 7.715 8.383 -0.668 RESID 23 (S): N 116.868 116.868 116.421 0.447 RESID 23 (S): HA 4.343 4.343 4.256 0.087 RESID 23 (S): C 176.057 176.057 176.601 -0.544 RESID 23 (S): CA 63.704 63.704 62.344 1.360 RESID 23 (S): CB 63.778 63.778 63.080 0.698 RESID 23 (S): H 7.396 7.396 8.108 -0.712 RESID 24 (L): N 122.517 122.517 123.552 -1.035 RESID 24 (L): HA 4.217 4.217 4.227 -0.010 RESID 24 (L): C 181.511 181.511 178.707 2.804 RESID 24 (L): CA 57.641 57.641 57.597 0.044 RESID 24 (L): CB 41.548 41.548 41.945 -0.397 RESID 24 (L): H 8.359 8.359 8.611 -0.252 RESID 25 (R): N 120.439 120.439 118.856 1.583 RESID 25 (R): HA 4.043 4.043 4.076 -0.033 RESID 25 (R): C 177.458 177.458 177.653 -0.195 RESID 25 (R): CA 58.463 58.463 58.601 -0.138 RESID 25 (R): CB 29.743 29.743 29.583 0.160 RESID 25 (R): H 8.055 8.055 8.298 -0.243 RESID 26 (N): N 116.132 116.132 115.966 0.166 RESID 26 (N): HA 4.699 4.699 4.746 -0.047 RESID 26 (N): C 175.704 175.704 175.451 0.253 RESID 26 (N): CA 52.841 52.841 53.110 -0.269 RESID 26 (N): CB 38.803 38.803 38.177 0.626 RESID 26 (N): H 8.145 8.145 7.751 0.394 RESID 27 (G): N 106.366 106.366 107.582 -1.216 RESID 27 (G): C 177.045 177.045 175.614 1.431 RESID 27 (G): CA 45.643 45.643 45.806 -0.162 RESID 27 (G): H 7.682 7.682 7.903 -0.221 RESID 28 (D): N 120.906 120.906 121.613 -0.707 RESID 28 (D): HA 4.346 4.346 4.461 -0.115 RESID 28 (D): C 177.885 177.885 177.919 -0.034 RESID 28 (D): CA 57.373 57.373 56.906 0.467 RESID 28 (D): CB 41.212 41.212 40.951 0.261 RESID 28 (D): H 8.422 8.422 8.792 -0.370 RESID 29 (C): N 112.883 112.883 114.463 -1.580 RESID 29 (C): HA 4.223 4.223 4.479 -0.256 RESID 29 (C): C 174.539 174.539 175.742 -1.203 RESID 29 (C): CA 54.702 54.702 59.825 -5.123 RESID 29 (C): CB 33.480 33.480 26.513 6.967 RESID 29 (C): H 8.230 8.230 8.500 -0.270 RESID 30 (D): N 115.191 115.191 117.486 -2.295 RESID 30 (D): HA 4.905 4.905 4.758 0.147 RESID 30 (D): C 174.245 174.245 175.158 -0.913 RESID 30 (D): CA 52.794 52.794 54.300 -1.506 RESID 30 (D): CB 42.028 42.028 41.046 0.982 RESID 30 (D): H 7.303 7.303 8.004 -0.701 RESID 31 (N): N 119.001 119.001 119.313 -0.312 RESID 31 (N): HA 4.826 4.826 4.849 -0.023 RESID 31 (N): C 176.706 176.706 176.094 0.612 RESID 31 (N): CA 51.456 51.456 52.318 -0.862 RESID 31 (N): CB 39.474 39.474 39.538 -0.065 RESID 31 (N): H 7.137 7.137 7.668 -0.531 RESID 32 (D): N 128.541 128.541 127.339 1.202 RESID 32 (D): HA 4.350 4.350 4.354 -0.004 RESID 32 (D): C 177.752 177.752 177.044 0.708 RESID 32 (D): CA 57.559 57.559 57.355 0.204 RESID 32 (D): CB 40.323 40.323 40.691 -0.368 RESID 32 (D): H 9.301 9.301 8.988 0.313 RESID 33 (D): N 117.374 117.374 118.104 -0.730 RESID 33 (D): HA 4.591 4.591 4.507 0.084 RESID 33 (D): C 177.369 177.369 177.308 0.061 RESID 33 (D): CA 56.029 56.029 56.258 -0.229 RESID 33 (D): CB 40.487 40.487 41.332 -0.845 RESID 33 (D): H 8.350 8.350 8.059 0.291 RESID 34 (K): N 116.891 116.891 117.353 -0.462 RESID 34 (K): HA 4.817 4.817 4.516 0.301 RESID 34 (K): C 175.969 175.969 177.904 -1.935 RESID 34 (K): CA 54.197 54.197 56.048 -1.851 RESID 34 (K): CB 33.697 33.697 33.047 0.650 RESID 34 (K): H 7.923 7.923 7.805 0.118 RESID 35 (L): N 121.373 121.373 122.314 -0.941 RESID 35 (L): HA 4.120 4.120 4.129 -0.009 RESID 35 (L): C 179.683 179.683 178.297 1.386 RESID 35 (L): CA 58.767 58.767 58.895 -0.128 RESID 35 (L): CB 42.354 42.354 41.739 0.615 RESID 35 (L): H 7.205 7.205 8.165 -0.960 RESID 36 (L): N 119.471 119.471 119.211 0.260 RESID 36 (L): HA 4.025 4.025 3.957 0.068 RESID 36 (L): C 179.890 179.890 178.284 1.606 RESID 36 (L): CA 57.683 57.683 58.324 -0.641 RESID 36 (L): CB 40.586 40.586 41.849 -1.263 RESID 36 (L): H 8.348 8.348 8.165 0.183 RESID 37 (E): N 120.392 120.392 119.259 1.133 RESID 37 (E): HA 4.061 4.061 4.080 -0.019 RESID 37 (E): C 179.035 179.035 179.115 -0.080 RESID 37 (E): CA 59.318 59.318 59.688 -0.370 RESID 37 (E): CB 29.679 29.679 29.414 0.265 RESID 37 (E): H 8.097 8.097 8.264 -0.167 RESID 38 (M): N 118.342 118.342 118.649 -0.307 RESID 38 (M): HA 4.445 4.445 4.328 0.117 RESID 38 (M): C 179.256 179.256 179.461 -0.205 RESID 38 (M): CA 56.610 56.610 57.272 -0.662 RESID 38 (M): CB 34.840 34.840 31.674 3.166 RESID 38 (M): H 9.155 9.155 8.625 0.530 RESID 39 (G): N 106.622 106.622 106.726 -0.104 RESID 39 (G): C 173.758 173.758 175.376 -1.618 RESID 39 (G): CA 46.432 46.432 47.179 -0.748 RESID 39 (G): H 8.440 8.440 8.465 -0.025 RESID 40 (Y): N 118.149 118.149 121.152 -3.003 RESID 40 (Y): HA 4.346 4.346 4.245 0.101 RESID 40 (Y): C 177.030 177.030 176.208 0.822 RESID 40 (Y): CA 59.352 59.352 60.588 -1.236 RESID 40 (Y): CB 38.824 38.824 39.429 -0.605 RESID 40 (Y): H 7.273 7.273 7.648 -0.375 RESID 41 (Y): N 114.236 114.236 114.058 0.178 RESID 41 (Y): HA 4.264 4.264 4.418 -0.154 RESID 41 (Y): C 176.735 176.735 175.321 1.414 RESID 41 (Y): CA 60.472 60.472 61.590 -1.118 RESID 41 (Y): CB 40.328 40.328 39.300 1.028 RESID 41 (Y): H 8.406 8.406 8.540 -0.134 RESID 42 (C): N 114.860 114.860 115.410 -0.550 RESID 42 (C): HA 5.867 5.867 4.946 0.921 RESID 42 (C): CA 52.180 52.180 56.380 -4.200 RESID 42 (C): CB 42.060 42.060 26.954 15.106 RESID 42 (C): H 8.263 8.263 8.044 0.219 RESID 43 (P): HA 4.110 4.110 4.329 -0.219 RESID 43 (P): C 178.696 178.696 177.817 0.879 RESID 43 (P): CA 65.933 65.933 65.680 0.253 RESID 43 (P): CB 30.667 30.667 32.345 -1.678 RESID 44 (V): N 119.320 119.320 118.647 0.673 RESID 44 (V): HA 3.950 3.950 4.114 -0.164 RESID 44 (V): C 181.231 181.231 178.552 2.679 RESID 44 (V): CA 65.088 65.088 65.424 -0.336 RESID 44 (V): CB 31.012 31.012 31.090 -0.079 RESID 44 (V): H 7.765 7.765 8.246 -0.481 RESID 45 (T): N 123.436 123.436 115.602 7.834 RESID 45 (T): HA 3.932 3.932 4.017 -0.085 RESID 45 (T): C 176.057 176.057 174.987 1.070 RESID 45 (T): CA 68.006 68.006 65.487 2.519 RESID 45 (T): CB 68.067 68.067 68.322 -0.255 RESID 45 (T): H 9.493 9.493 7.969 1.524 RESID 46 (C): N 111.562 111.562 117.788 -6.226 RESID 46 (C): HA 4.704 4.704 4.268 0.436 RESID 46 (C): C 174.893 174.893 175.096 -0.203 RESID 46 (C): CA 51.191 51.191 58.283 -7.092 RESID 46 (C): CB 33.122 33.122 26.215 6.907 RESID 46 (C): H 8.217 8.217 7.560 0.657 RESID 47 (G): N 108.271 108.271 107.608 0.663 RESID 47 (G): C 175.247 175.247 174.855 0.392 RESID 47 (G): CA 46.221 46.221 45.518 0.703 RESID 47 (G): H 7.634 7.634 7.467 0.167 RESID 48 (F): N 119.119 119.119 116.691 2.428 RESID 48 (F): HA 4.711 4.711 4.845 -0.134 RESID 48 (F): C 175.748 175.748 176.151 -0.403 RESID 48 (F): CA 55.736 55.736 56.574 -0.838 RESID 48 (F): CB 37.919 37.919 40.128 -2.209 RESID 48 (F): H 8.782 8.782 8.566 0.216 RESID 49 (C): N 113.564 113.564 117.210 -3.646 RESID 49 (C): HA 4.809 4.809 4.759 0.050 RESID 49 (C): C 171.710 171.710 173.025 -1.315 RESID 49 (C): CA 53.634 53.634 57.877 -4.243 RESID 49 (C): CB 45.018 45.018 30.617 14.401 RESID 49 (C): H 7.766 7.766 7.789 -0.023 RESID 50 (E): N 121.996 121.996 121.550 0.446 RESID 50 (E): HA 4.783 4.783 4.815 -0.032 RESID 50 (E): CA 52.381 52.381 53.707 -1.326 RESID 50 (E): CB 30.194 30.194 30.002 0.192 RESID 50 (E): H 8.507 8.507 8.718 -0.211 N HA C CA CB H RESID 3 (I): -3.028 0.189 -0.569 -0.869 0.377 -0.522 RESID 4 (R): 5.047 0.159 -1.430 -1.858 0.839 0.485 RESID 5 (T): -0.845 0.143 -0.261 -1.577 1.147 0.752 RESID 6 (A): 2.587 0.025 -0.311 0.275 0.076 0.991 RESID 7 (A): -0.185 0.034 0.282 0.478 -0.409 0.701 RESID 8 (D): -4.623 -0.142 -0.718 -1.317 -0.358 -0.573 RESID 9 (M): 2.562 -0.139 -0.420 -0.782 1.068 0.183 RESID 10 (E): 0.457 0.052 0.275 -0.539 -0.293 0.098 RESID 11 (H): -1.354 -0.024 -0.849 -2.029 -1.673 0.750 RESID 12 (C): 0.459 -0.271 -1.000 -3.135 11.188 -0.051 RESID 13 (A): 2.835 -0.155 0.603 0.728 -0.478 -0.407 RESID 14 (D): 2.492 0.448 0.920 1.171 -0.338 0.347 RESID 15 (E): 4.590 0.103 0.775 -0.160 -0.720 0.787 RESID 16 (K): 3.777 -0.051 0.804 -0.060 -0.282 0.117 RESID 17 (N): -1.182 -0.003 -0.695 -0.250 -0.703 0.846 RESID 18 (F): 2.973 -0.251 0.326 0.490 -0.152 0.235 RESID 19 (D): -0.805 0.195 0.094 -1.983 -0.879 -0.100 RESID 20 (C): 2.727 0.214 0.446 -3.865 11.675 0.191 RESID 21 (R): 0.481 -0.081 0.750 0.020 -0.788 0.155 RESID 22 (R): 3.450 -0.217 -0.054 -0.660 -0.042 -0.668 RESID 23 (S): 0.447 0.087 -0.544 1.360 0.698 -0.712 RESID 24 (L): -1.035 -0.010 2.804 0.044 -0.397 -0.252 RESID 25 (R): 1.583 -0.033 -0.195 -0.138 0.160 -0.243 RESID 26 (N): 0.166 -0.047 0.253 -0.269 0.626 0.394 RESID 27 (G): -1.216 ----- 1.431 -0.162 ----- -0.221 RESID 28 (D): -0.707 -0.115 -0.034 0.467 0.261 -0.370 RESID 29 (C): -1.580 -0.256 -1.203 -5.123 6.967 -0.270 RESID 30 (D): -2.295 0.147 -0.913 -1.506 0.982 -0.701 RESID 31 (N): -0.312 -0.023 0.612 -0.862 -0.065 -0.531 RESID 32 (D): 1.202 -0.004 0.708 0.204 -0.368 0.313 RESID 33 (D): -0.730 0.084 0.061 -0.229 -0.845 0.291 RESID 34 (K): -0.462 0.301 -1.935 -1.851 0.650 0.118 RESID 35 (L): -0.941 -0.009 1.386 -0.128 0.615 -0.960 RESID 36 (L): 0.260 0.068 1.606 -0.641 -1.263 0.183 RESID 37 (E): 1.133 -0.019 -0.080 -0.370 0.265 -0.167 RESID 38 (M): -0.307 0.117 -0.205 -0.662 3.166 0.530 RESID 39 (G): -0.104 ----- -1.618 -0.748 ----- -0.025 RESID 40 (Y): -3.003 0.101 0.822 -1.236 -0.605 -0.375 RESID 41 (Y): 0.178 -0.154 1.414 -1.118 1.028 -0.134 RESID 42 (C): -0.550 0.921 ----- -4.200 15.106 0.219 RESID 43 (P): ----- -0.219 0.879 0.253 -1.678 ----- RESID 44 (V): 0.673 -0.164 2.679 -0.336 -0.079 -0.481 RESID 45 (T): 7.834 -0.085 1.070 2.519 -0.255 1.524 RESID 46 (C): -6.226 0.436 -0.203 -7.092 6.907 0.657 RESID 47 (G): 0.663 ----- 0.392 0.703 ----- 0.167 RESID 48 (F): 2.428 -0.134 -0.403 -0.838 -2.209 0.216 RESID 49 (C): -3.646 0.050 -1.315 -4.243 14.401 -0.023 RESID 50 (E): 0.446 -0.032 ----- -1.326 0.192 -0.211 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 48 Average Difference: -0.345 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 52 Average Difference: -0.046 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 47 Average Difference: -0.100 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.917 ppm Count: 49 Average Difference: 0.876 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 4.244 ppm Count: 46 Average Difference: -1.356 +/- 4.066 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 48 Average Difference: -0.079 +/- 0.511 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.977 -1.138 RESID 2 (D): HA 4.685 4.685 4.809 -0.124 RESID 2 (D): C 175.735 175.735 177.601 -1.866 RESID 2 (D): CA 53.965 53.965 53.561 0.404 RESID 2 (D): CB 41.031 41.031 42.132 -1.101 RESID 2 (D): H 8.735 8.735 8.516 0.219 RESID 3 (I): N 121.374 121.374 124.200 -2.826 RESID 3 (I): HA 4.109 4.109 3.919 0.190 RESID 3 (I): C 176.131 176.131 176.976 -0.845 RESID 3 (I): CA 60.961 60.961 61.929 -0.969 RESID 3 (I): CB 38.238 38.238 37.809 0.428 RESID 3 (I): H 8.204 8.204 8.648 -0.444 RESID 4 (R): N 124.665 124.665 119.667 4.998 RESID 4 (R): HA 4.361 4.361 4.251 0.110 RESID 4 (R): C 176.279 176.279 177.869 -1.590 RESID 4 (R): CA 55.740 55.740 57.670 -1.930 RESID 4 (R): CB 30.577 30.577 29.800 0.777 RESID 4 (R): H 8.378 8.378 7.875 0.503 RESID 5 (T): N 114.675 114.675 115.101 -0.426 RESID 5 (T): HA 4.340 4.340 4.220 0.120 RESID 5 (T): C 174.362 174.362 174.896 -0.534 RESID 5 (T): CA 61.127 61.127 62.902 -1.775 RESID 5 (T): CB 69.840 69.840 68.784 1.056 RESID 5 (T): H 8.200 8.200 7.548 0.652 RESID 6 (A): N 125.610 125.610 123.163 2.447 RESID 6 (A): HA 4.249 4.249 4.366 -0.117 RESID 6 (A): C 177.708 177.708 177.795 -0.087 RESID 6 (A): CA 52.596 52.596 52.118 0.478 RESID 6 (A): CB 18.902 18.902 18.776 0.126 RESID 6 (A): H 8.308 8.308 7.301 1.006 RESID 7 (A): N 122.285 122.285 121.575 0.710 RESID 7 (A): HA 4.214 4.214 4.250 -0.036 RESID 7 (A): C 177.679 177.679 177.288 0.391 RESID 7 (A): CA 52.554 52.554 53.074 -0.520 RESID 7 (A): CB 18.895 18.895 19.459 -0.564 RESID 7 (A): H 8.158 8.158 7.395 0.763 RESID 8 (D): N 118.260 118.260 122.259 -3.999 RESID 8 (D): HA 4.565 4.565 4.546 0.019 RESID 8 (D): C 176.337 176.337 175.857 0.480 RESID 8 (D): CA 53.840 53.840 53.279 0.561 RESID 8 (D): CB 40.532 40.532 41.840 -1.308 RESID 8 (D): H 8.143 8.143 8.280 -0.137 RESID 9 (M): N 120.030 120.030 115.900 4.130 RESID 9 (M): HA 4.394 4.394 4.094 0.300 RESID 9 (M): C 176.396 176.396 176.012 0.384 RESID 9 (M): CA 55.336 55.336 55.684 -0.348 RESID 9 (M): CB 32.471 32.471 29.824 2.647 RESID 9 (M): H 8.141 8.141 8.207 -0.066 RESID 10 (E): N 120.623 120.623 118.223 2.400 RESID 10 (E): HA 4.154 4.154 4.012 0.142 RESID 10 (E): C 176.190 176.190 175.963 0.227 RESID 10 (E): CA 56.674 56.674 57.431 -0.757 RESID 10 (E): CB 29.607 29.607 29.994 -0.386 RESID 10 (E): H 8.292 8.292 8.826 -0.534 RESID 11 (H): N 117.798 117.798 117.956 -0.158 RESID 11 (H): HA 4.674 4.674 4.695 -0.021 RESID 11 (H): C 173.434 173.434 174.582 -1.148 RESID 11 (H): CA 54.260 54.260 55.903 -1.643 RESID 11 (H): CB 28.816 28.816 30.346 -1.530 RESID 11 (H): H 8.230 8.230 7.801 0.429 RESID 12 (C): N 123.037 123.037 124.300 -1.263 RESID 12 (C): HA 4.480 4.480 4.707 -0.227 RESID 12 (C): C 171.960 171.960 173.280 -1.320 RESID 12 (C): CA 55.284 55.284 58.428 -3.144 RESID 12 (C): CB 41.280 41.280 28.560 12.720 RESID 12 (C): H 8.568 8.568 8.402 0.166 RESID 13 (A): N 126.606 126.606 124.948 1.658 RESID 13 (A): HA 4.423 4.423 4.561 -0.138 RESID 13 (A): C 175.866 175.866 175.987 -0.121 RESID 13 (A): CA 51.636 51.636 51.154 0.482 RESID 13 (A): CB 21.355 21.355 21.344 0.011 RESID 13 (A): H 7.778 7.778 8.236 -0.459 RESID 14 (D): N 121.969 121.969 120.900 1.069 RESID 14 (D): HA 4.923 4.923 4.617 0.306 RESID 14 (D): C 177.310 177.310 176.439 0.871 RESID 14 (D): CA 53.827 53.827 54.094 -0.267 RESID 14 (D): CB 40.869 40.869 41.301 -0.432 RESID 14 (D): H 8.604 8.604 8.480 0.124 RESID 15 (E): N 125.948 125.948 123.344 2.604 RESID 15 (E): HA 4.314 4.314 4.237 0.077 RESID 15 (E): C 177.531 177.531 176.720 0.811 RESID 15 (E): CA 56.341 56.341 56.700 -0.359 RESID 15 (E): CB 29.836 29.836 30.389 -0.552 RESID 15 (E): H 9.520 9.520 8.764 0.756 RESID 16 (K): N 126.434 126.434 122.553 3.881 RESID 16 (K): HA 4.167 4.167 4.226 -0.059 RESID 16 (K): C 177.399 177.399 176.600 0.799 RESID 16 (K): CA 58.312 58.312 58.305 0.007 RESID 16 (K): CB 32.303 32.303 32.587 -0.284 RESID 16 (K): H 8.591 8.591 8.482 0.109 RESID 17 (N): N 115.939 115.939 117.239 -1.300 RESID 17 (N): HA 4.742 4.742 4.760 -0.018 RESID 17 (N): C 173.861 173.861 174.531 -0.670 RESID 17 (N): CA 53.245 53.245 53.433 -0.188 RESID 17 (N): CB 37.964 37.964 38.700 -0.736 RESID 17 (N): H 9.019 9.019 8.177 0.842 RESID 18 (F): N 122.971 122.971 119.915 3.056 RESID 18 (F): HA 4.249 4.249 4.501 -0.252 RESID 18 (F): C 174.716 174.716 174.446 0.270 RESID 18 (F): CA 57.809 57.809 57.377 0.432 RESID 18 (F): CB 41.528 41.528 41.734 -0.206 RESID 18 (F): H 7.851 7.851 7.625 0.226 RESID 19 (D): N 126.991 126.991 127.462 -0.471 RESID 19 (D): HA 4.882 4.882 4.715 0.167 RESID 19 (D): C 176.264 176.264 176.210 0.054 RESID 19 (D): CA 51.600 51.600 53.410 -1.810 RESID 19 (D): CB 38.276 38.276 39.130 -0.854 RESID 19 (D): H 8.001 8.001 8.027 -0.026 RESID 20 (C): N 125.111 125.111 122.408 2.703 RESID 20 (C): HA 4.764 4.764 4.537 0.227 RESID 20 (C): C 176.853 176.853 176.417 0.436 RESID 20 (C): CA 57.204 57.204 61.312 -4.107 RESID 20 (C): CB 38.893 38.893 27.222 11.671 RESID 20 (C): H 8.487 8.487 8.262 0.225 RESID 21 (R): N 121.691 121.691 121.118 0.573 RESID 21 (R): HA 3.963 3.963 4.056 -0.093 RESID 21 (R): C 178.814 178.814 178.127 0.687 RESID 21 (R): CA 59.324 59.324 59.246 0.078 RESID 21 (R): CB 28.789 28.789 29.556 -0.767 RESID 21 (R): H 8.632 8.632 8.495 0.137 RESID 22 (R): N 121.608 121.608 118.078 3.530 RESID 22 (R): HA 3.854 3.854 4.085 -0.231 RESID 22 (R): C 178.224 178.224 178.281 -0.057 RESID 22 (R): CA 58.746 58.746 59.408 -0.662 RESID 22 (R): CB 29.730 29.730 29.793 -0.063 RESID 22 (R): H 7.715 7.715 8.376 -0.661 RESID 23 (S): N 116.868 116.868 116.648 0.220 RESID 23 (S): HA 4.343 4.343 4.260 0.083 RESID 23 (S): C 176.057 176.057 176.562 -0.505 RESID 23 (S): CA 63.704 63.704 62.623 1.081 RESID 23 (S): CB 63.778 63.778 63.197 0.581 RESID 23 (S): H 7.396 7.396 8.165 -0.769 RESID 24 (L): N 122.517 122.517 123.590 -1.073 RESID 24 (L): HA 4.217 4.217 4.238 -0.021 RESID 24 (L): C 181.511 181.511 178.759 2.752 RESID 24 (L): CA 57.641 57.641 57.730 -0.089 RESID 24 (L): CB 41.548 41.548 41.961 -0.413 RESID 24 (L): H 8.359 8.359 8.786 -0.427 RESID 25 (R): N 120.439 120.439 118.936 1.503 RESID 25 (R): HA 4.043 4.043 4.065 -0.022 RESID 25 (R): C 177.458 177.458 177.729 -0.271 RESID 25 (R): CA 58.463 58.463 58.676 -0.213 RESID 25 (R): CB 29.743 29.743 29.547 0.196 RESID 25 (R): H 8.055 8.055 8.126 -0.071 RESID 26 (N): N 116.132 116.132 115.954 0.178 RESID 26 (N): HA 4.699 4.699 4.725 -0.026 RESID 26 (N): C 175.704 175.704 175.525 0.179 RESID 26 (N): CA 52.841 52.841 53.238 -0.397 RESID 26 (N): CB 38.803 38.803 38.123 0.680 RESID 26 (N): H 8.145 8.145 7.790 0.355 RESID 27 (G): N 106.366 106.366 107.395 -1.029 RESID 27 (G): C 177.045 177.045 175.698 1.347 RESID 27 (G): CA 45.643 45.643 45.873 -0.230 RESID 27 (G): H 7.682 7.682 7.958 -0.276 RESID 28 (D): N 120.906 120.906 121.732 -0.826 RESID 28 (D): HA 4.346 4.346 4.462 -0.116 RESID 28 (D): C 177.885 177.885 177.918 -0.033 RESID 28 (D): CA 57.373 57.373 57.001 0.372 RESID 28 (D): CB 41.212 41.212 40.951 0.261 RESID 28 (D): H 8.422 8.422 8.840 -0.418 RESID 29 (C): N 112.883 112.883 114.431 -1.548 RESID 29 (C): HA 4.223 4.223 4.542 -0.319 RESID 29 (C): C 174.539 174.539 175.685 -1.146 RESID 29 (C): CA 54.702 54.702 59.788 -5.086 RESID 29 (C): CB 33.480 33.480 26.596 6.884 RESID 29 (C): H 8.230 8.230 8.500 -0.270 RESID 30 (D): N 115.191 115.191 117.713 -2.522 RESID 30 (D): HA 4.905 4.905 4.763 0.142 RESID 30 (D): C 174.245 174.245 175.061 -0.816 RESID 30 (D): CA 52.794 52.794 54.182 -1.388 RESID 30 (D): CB 42.028 42.028 41.003 1.025 RESID 30 (D): H 7.303 7.303 8.093 -0.790 RESID 31 (N): N 119.001 119.001 119.722 -0.721 RESID 31 (N): HA 4.826 4.826 4.852 -0.026 RESID 31 (N): C 176.706 176.706 175.400 1.306 RESID 31 (N): CA 51.456 51.456 52.264 -0.808 RESID 31 (N): CB 39.474 39.474 39.821 -0.347 RESID 31 (N): H 7.137 7.137 7.676 -0.539 RESID 32 (D): N 128.541 128.541 126.396 2.145 RESID 32 (D): HA 4.350 4.350 4.311 0.039 RESID 32 (D): C 177.752 177.752 177.174 0.578 RESID 32 (D): CA 57.559 57.559 57.322 0.237 RESID 32 (D): CB 40.323 40.323 40.672 -0.349 RESID 32 (D): H 9.301 9.301 8.952 0.349 RESID 33 (D): N 117.374 117.374 118.159 -0.785 RESID 33 (D): HA 4.591 4.591 4.492 0.099 RESID 33 (D): C 177.369 177.369 177.268 0.101 RESID 33 (D): CA 56.029 56.029 56.088 -0.059 RESID 33 (D): CB 40.487 40.487 41.206 -0.719 RESID 33 (D): H 8.350 8.350 8.173 0.177 RESID 34 (K): N 116.891 116.891 117.610 -0.719 RESID 34 (K): HA 4.817 4.817 4.515 0.302 RESID 34 (K): C 175.969 175.969 178.103 -2.134 RESID 34 (K): CA 54.197 54.197 55.980 -1.783 RESID 34 (K): CB 33.697 33.697 33.139 0.558 RESID 34 (K): H 7.923 7.923 7.671 0.252 RESID 35 (L): N 121.373 121.373 122.409 -1.036 RESID 35 (L): HA 4.120 4.120 3.988 0.132 RESID 35 (L): C 179.683 179.683 178.226 1.457 RESID 35 (L): CA 58.767 58.767 58.816 -0.049 RESID 35 (L): CB 42.354 42.354 41.650 0.704 RESID 35 (L): H 7.205 7.205 8.383 -1.178 RESID 36 (L): N 119.471 119.471 118.847 0.624 RESID 36 (L): HA 4.025 4.025 3.866 0.159 RESID 36 (L): C 179.890 179.890 178.221 1.669 RESID 36 (L): CA 57.683 57.683 58.116 -0.433 RESID 36 (L): CB 40.586 40.586 41.799 -1.213 RESID 36 (L): H 8.348 8.348 8.127 0.221 RESID 37 (E): N 120.392 120.392 119.431 0.961 RESID 37 (E): HA 4.061 4.061 4.050 0.011 RESID 37 (E): C 179.035 179.035 179.076 -0.041 RESID 37 (E): CA 59.318 59.318 59.682 -0.364 RESID 37 (E): CB 29.679 29.679 29.442 0.237 RESID 37 (E): H 8.097 8.097 8.190 -0.093 RESID 38 (M): N 118.342 118.342 118.651 -0.309 RESID 38 (M): HA 4.445 4.445 4.378 0.067 RESID 38 (M): C 179.256 179.256 179.430 -0.174 RESID 38 (M): CA 56.610 56.610 57.208 -0.598 RESID 38 (M): CB 34.840 34.840 31.766 3.074 RESID 38 (M): H 9.155 9.155 8.835 0.320 RESID 39 (G): N 106.622 106.622 106.705 -0.083 RESID 39 (G): C 173.758 173.758 175.324 -1.566 RESID 39 (G): CA 46.432 46.432 47.120 -0.688 RESID 39 (G): H 8.440 8.440 8.271 0.169 RESID 40 (Y): N 118.149 118.149 120.858 -2.709 RESID 40 (Y): HA 4.346 4.346 4.181 0.165 RESID 40 (Y): C 177.030 177.030 176.757 0.273 RESID 40 (Y): CA 59.352 59.352 60.468 -1.115 RESID 40 (Y): CB 38.824 38.824 39.523 -0.699 RESID 40 (Y): H 7.273 7.273 7.598 -0.325 RESID 41 (Y): N 114.236 114.236 115.545 -1.309 RESID 41 (Y): HA 4.264 4.264 4.312 -0.048 RESID 41 (Y): C 176.735 176.735 175.452 1.283 RESID 41 (Y): CA 60.472 60.472 61.739 -1.267 RESID 41 (Y): CB 40.328 40.328 39.024 1.304 RESID 41 (Y): H 8.406 8.406 8.566 -0.160 RESID 42 (C): N 114.860 114.860 115.688 -0.828 RESID 42 (C): HA 5.867 5.867 5.233 0.634 RESID 42 (C): CA 52.180 52.180 56.394 -4.214 RESID 42 (C): CB 42.060 42.060 27.312 14.748 RESID 42 (C): H 8.263 8.263 8.247 0.016 RESID 43 (P): HA 4.110 4.110 4.552 -0.442 RESID 43 (P): C 178.696 178.696 178.093 0.603 RESID 43 (P): CA 65.933 65.933 65.856 0.077 RESID 43 (P): CB 30.667 30.667 32.321 -1.654 RESID 44 (V): N 119.320 119.320 118.776 0.544 RESID 44 (V): HA 3.950 3.950 4.094 -0.144 RESID 44 (V): C 181.231 181.231 178.236 2.995 RESID 44 (V): CA 65.088 65.088 65.340 -0.252 RESID 44 (V): CB 31.012 31.012 31.604 -0.592 RESID 44 (V): H 7.765 7.765 7.710 0.055 RESID 45 (T): N 123.436 123.436 115.927 7.509 RESID 45 (T): HA 3.932 3.932 4.046 -0.114 RESID 45 (T): C 176.057 176.057 175.668 0.389 RESID 45 (T): CA 68.006 68.006 66.482 1.524 RESID 45 (T): CB 68.067 68.067 68.587 -0.520 RESID 45 (T): H 9.493 9.493 8.438 1.055 RESID 46 (C): N 111.562 111.562 117.515 -5.953 RESID 46 (C): HA 4.704 4.704 4.367 0.337 RESID 46 (C): C 174.893 174.893 175.177 -0.284 RESID 46 (C): CA 51.191 51.191 58.810 -7.620 RESID 46 (C): CB 33.122 33.122 26.921 6.201 RESID 46 (C): H 8.217 8.217 7.709 0.508 RESID 47 (G): N 108.271 108.271 107.506 0.765 RESID 47 (G): C 175.247 175.247 174.392 0.855 RESID 47 (G): CA 46.221 46.221 45.110 1.111 RESID 47 (G): H 7.634 7.634 7.215 0.419 RESID 48 (F): N 119.119 119.119 117.051 2.068 RESID 48 (F): HA 4.711 4.711 4.797 -0.086 RESID 48 (F): C 175.748 175.748 176.149 -0.401 RESID 48 (F): CA 55.736 55.736 57.844 -2.108 RESID 48 (F): CB 37.919 37.919 40.425 -2.506 RESID 48 (F): H 8.782 8.782 8.472 0.310 RESID 49 (C): N 113.564 113.564 117.392 -3.828 RESID 49 (C): HA 4.809 4.809 4.812 -0.003 RESID 49 (C): C 171.710 171.710 173.202 -1.492 RESID 49 (C): CA 53.634 53.634 57.644 -4.010 RESID 49 (C): CB 45.018 45.018 30.348 14.670 RESID 49 (C): H 7.766 7.766 7.833 -0.067 RESID 50 (E): N 121.996 121.996 121.425 0.571 RESID 50 (E): HA 4.783 4.783 4.818 -0.035 RESID 50 (E): CA 52.381 52.381 53.515 -1.134 RESID 50 (E): CB 30.194 30.194 29.617 0.577 RESID 50 (E): H 8.507 8.507 8.743 -0.236 N HA C CA CB H RESID 3 (I): -2.826 0.190 -0.845 -0.969 0.428 -0.444 RESID 4 (R): 4.998 0.110 -1.590 -1.930 0.777 0.503 RESID 5 (T): -0.426 0.120 -0.534 -1.775 1.056 0.652 RESID 6 (A): 2.447 -0.117 -0.087 0.478 0.126 1.006 RESID 7 (A): 0.710 -0.036 0.391 -0.520 -0.564 0.763 RESID 8 (D): -3.999 0.019 0.480 0.561 -1.308 -0.137 RESID 9 (M): 4.130 0.300 0.384 -0.348 2.647 -0.066 RESID 10 (E): 2.400 0.142 0.227 -0.757 -0.386 -0.534 RESID 11 (H): -0.158 -0.021 -1.148 -1.643 -1.530 0.429 RESID 12 (C): -1.263 -0.227 -1.320 -3.144 12.720 0.166 RESID 13 (A): 1.658 -0.138 -0.121 0.482 0.011 -0.459 RESID 14 (D): 1.069 0.306 0.871 -0.267 -0.432 0.124 RESID 15 (E): 2.604 0.077 0.811 -0.359 -0.552 0.756 RESID 16 (K): 3.881 -0.059 0.799 0.007 -0.284 0.109 RESID 17 (N): -1.300 -0.018 -0.670 -0.188 -0.736 0.842 RESID 18 (F): 3.056 -0.252 0.270 0.432 -0.206 0.226 RESID 19 (D): -0.471 0.167 0.054 -1.810 -0.854 -0.026 RESID 20 (C): 2.703 0.227 0.436 -4.107 11.671 0.225 RESID 21 (R): 0.573 -0.093 0.687 0.078 -0.767 0.137 RESID 22 (R): 3.530 -0.231 -0.057 -0.662 -0.063 -0.661 RESID 23 (S): 0.220 0.083 -0.505 1.081 0.581 -0.769 RESID 24 (L): -1.073 -0.021 2.752 -0.089 -0.413 -0.427 RESID 25 (R): 1.503 -0.022 -0.271 -0.213 0.196 -0.071 RESID 26 (N): 0.178 -0.026 0.179 -0.397 0.680 0.355 RESID 27 (G): -1.029 ----- 1.347 -0.230 ----- -0.276 RESID 28 (D): -0.826 -0.116 -0.033 0.372 0.261 -0.418 RESID 29 (C): -1.548 -0.319 -1.146 -5.086 6.884 -0.270 RESID 30 (D): -2.522 0.142 -0.816 -1.388 1.025 -0.790 RESID 31 (N): -0.721 -0.026 1.306 -0.808 -0.347 -0.539 RESID 32 (D): 2.145 0.039 0.578 0.237 -0.349 0.349 RESID 33 (D): -0.785 0.099 0.101 -0.059 -0.719 0.177 RESID 34 (K): -0.719 0.302 -2.134 -1.783 0.558 0.252 RESID 35 (L): -1.036 0.132 1.457 -0.049 0.704 -1.178 RESID 36 (L): 0.624 0.159 1.669 -0.433 -1.213 0.221 RESID 37 (E): 0.961 0.011 -0.041 -0.364 0.237 -0.093 RESID 38 (M): -0.309 0.067 -0.174 -0.598 3.074 0.320 RESID 39 (G): -0.083 ----- -1.566 -0.688 ----- 0.169 RESID 40 (Y): -2.709 0.165 0.273 -1.115 -0.699 -0.325 RESID 41 (Y): -1.309 -0.048 1.283 -1.267 1.304 -0.160 RESID 42 (C): -0.828 0.634 ----- -4.214 14.748 0.016 RESID 43 (P): ----- -0.442 0.603 0.077 -1.654 ----- RESID 44 (V): 0.544 -0.144 2.995 -0.252 -0.592 0.055 RESID 45 (T): 7.509 -0.114 0.389 1.524 -0.520 1.055 RESID 46 (C): -5.953 0.337 -0.284 -7.620 6.201 0.508 RESID 47 (G): 0.765 ----- 0.855 1.111 ----- 0.419 RESID 48 (F): 2.068 -0.086 -0.401 -2.108 -2.506 0.310 RESID 49 (C): -3.828 -0.003 -1.492 -4.010 14.670 -0.067 RESID 50 (E): 0.571 -0.035 ----- -1.134 0.577 -0.236 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 48 Average Difference: -0.291 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 52 Average Difference: -0.053 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 47 Average Difference: -0.087 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 49 Average Difference: 0.929 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 4.325 ppm Count: 46 Average Difference: -1.377 +/- 4.145 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 48 Average Difference: -0.050 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.914 -0.075 RESID 2 (D): HA 4.685 4.685 4.759 -0.074 RESID 2 (D): C 175.735 175.735 177.571 -1.836 RESID 2 (D): CA 53.965 53.965 53.571 0.394 RESID 2 (D): CB 41.031 41.031 41.909 -0.878 RESID 2 (D): H 8.735 8.735 8.187 0.548 RESID 3 (I): N 121.374 121.374 124.654 -3.280 RESID 3 (I): HA 4.109 4.109 3.900 0.209 RESID 3 (I): C 176.131 176.131 176.773 -0.642 RESID 3 (I): CA 60.961 60.961 61.980 -1.018 RESID 3 (I): CB 38.238 38.238 37.860 0.378 RESID 3 (I): H 8.204 8.204 8.726 -0.522 RESID 4 (R): N 124.665 124.665 119.506 5.159 RESID 4 (R): HA 4.361 4.361 4.212 0.149 RESID 4 (R): C 176.279 176.279 177.678 -1.399 RESID 4 (R): CA 55.740 55.740 57.454 -1.714 RESID 4 (R): CB 30.577 30.577 29.643 0.934 RESID 4 (R): H 8.378 8.378 8.111 0.267 RESID 5 (T): N 114.675 114.675 115.329 -0.654 RESID 5 (T): HA 4.340 4.340 4.215 0.125 RESID 5 (T): C 174.362 174.362 174.803 -0.441 RESID 5 (T): CA 61.127 61.127 62.743 -1.616 RESID 5 (T): CB 69.840 69.840 68.576 1.264 RESID 5 (T): H 8.200 8.200 7.426 0.774 RESID 6 (A): N 125.610 125.610 122.864 2.746 RESID 6 (A): HA 4.249 4.249 4.331 -0.082 RESID 6 (A): C 177.708 177.708 177.553 0.155 RESID 6 (A): CA 52.596 52.596 52.346 0.250 RESID 6 (A): CB 18.902 18.902 19.058 -0.156 RESID 6 (A): H 8.308 8.308 7.396 0.912 RESID 7 (A): N 122.285 122.285 123.082 -0.797 RESID 7 (A): HA 4.214 4.214 4.191 0.023 RESID 7 (A): C 177.679 177.679 177.167 0.512 RESID 7 (A): CA 52.554 52.554 52.008 0.546 RESID 7 (A): CB 18.895 18.895 19.356 -0.461 RESID 7 (A): H 8.158 8.158 7.465 0.693 RESID 8 (D): N 118.260 118.260 121.357 -3.097 RESID 8 (D): HA 4.565 4.565 4.692 -0.127 RESID 8 (D): C 176.337 176.337 177.346 -1.009 RESID 8 (D): CA 53.840 53.840 53.914 -0.074 RESID 8 (D): CB 40.532 40.532 40.966 -0.434 RESID 8 (D): H 8.143 8.143 8.563 -0.420 RESID 9 (M): N 120.030 120.030 117.885 2.145 RESID 9 (M): HA 4.394 4.394 4.320 0.074 RESID 9 (M): C 176.396 176.396 177.006 -0.610 RESID 9 (M): CA 55.336 55.336 55.878 -0.542 RESID 9 (M): CB 32.471 32.471 30.414 2.057 RESID 9 (M): H 8.141 8.141 8.022 0.119 RESID 10 (E): N 120.623 120.623 119.846 0.777 RESID 10 (E): HA 4.154 4.154 4.137 0.017 RESID 10 (E): C 176.190 176.190 175.869 0.321 RESID 10 (E): CA 56.674 56.674 56.839 -0.165 RESID 10 (E): CB 29.607 29.607 29.839 -0.232 RESID 10 (E): H 8.292 8.292 8.136 0.156 RESID 11 (H): N 117.798 117.798 119.440 -1.642 RESID 11 (H): HA 4.674 4.674 4.864 -0.190 RESID 11 (H): C 173.434 173.434 174.343 -0.909 RESID 11 (H): CA 54.260 54.260 56.017 -1.757 RESID 11 (H): CB 28.816 28.816 30.325 -1.509 RESID 11 (H): H 8.230 8.230 7.659 0.571 RESID 12 (C): N 123.037 123.037 121.675 1.362 RESID 12 (C): HA 4.480 4.480 4.795 -0.315 RESID 12 (C): C 171.960 171.960 173.193 -1.233 RESID 12 (C): CA 55.284 55.284 57.861 -2.577 RESID 12 (C): CB 41.280 41.280 30.461 10.819 RESID 12 (C): H 8.568 8.568 8.783 -0.215 RESID 13 (A): N 126.606 126.606 123.244 3.362 RESID 13 (A): HA 4.423 4.423 4.576 -0.153 RESID 13 (A): C 175.866 175.866 176.010 -0.144 RESID 13 (A): CA 51.636 51.636 51.178 0.458 RESID 13 (A): CB 21.355 21.355 21.392 -0.037 RESID 13 (A): H 7.778 7.778 8.177 -0.399 RESID 14 (D): N 121.969 121.969 121.113 0.856 RESID 14 (D): HA 4.923 4.923 4.439 0.484 RESID 14 (D): C 177.310 177.310 175.625 1.685 RESID 14 (D): CA 53.827 53.827 53.503 0.324 RESID 14 (D): CB 40.869 40.869 41.226 -0.357 RESID 14 (D): H 8.604 8.604 8.455 0.149 RESID 15 (E): N 125.948 125.948 121.488 4.460 RESID 15 (E): HA 4.314 4.314 4.273 0.041 RESID 15 (E): C 177.531 177.531 177.538 -0.007 RESID 15 (E): CA 56.341 56.341 56.996 -0.655 RESID 15 (E): CB 29.836 29.836 31.048 -1.212 RESID 15 (E): H 9.520 9.520 8.466 1.054 RESID 16 (K): N 126.434 126.434 124.328 2.106 RESID 16 (K): HA 4.167 4.167 4.267 -0.100 RESID 16 (K): C 177.399 177.399 176.427 0.972 RESID 16 (K): CA 58.312 58.312 58.432 -0.120 RESID 16 (K): CB 32.303 32.303 32.435 -0.132 RESID 16 (K): H 8.591 8.591 8.565 0.026 RESID 17 (N): N 115.939 115.939 116.870 -0.931 RESID 17 (N): HA 4.742 4.742 4.715 0.027 RESID 17 (N): C 173.861 173.861 174.458 -0.597 RESID 17 (N): CA 53.245 53.245 53.639 -0.394 RESID 17 (N): CB 37.964 37.964 38.860 -0.896 RESID 17 (N): H 9.019 9.019 8.192 0.827 RESID 18 (F): N 122.971 122.971 119.850 3.121 RESID 18 (F): HA 4.249 4.249 4.474 -0.225 RESID 18 (F): C 174.716 174.716 174.400 0.316 RESID 18 (F): CA 57.809 57.809 57.305 0.504 RESID 18 (F): CB 41.528 41.528 41.583 -0.055 RESID 18 (F): H 7.851 7.851 7.637 0.214 RESID 19 (D): N 126.991 126.991 127.550 -0.559 RESID 19 (D): HA 4.882 4.882 4.671 0.211 RESID 19 (D): C 176.264 176.264 176.254 0.010 RESID 19 (D): CA 51.600 51.600 53.442 -1.842 RESID 19 (D): CB 38.276 38.276 39.031 -0.755 RESID 19 (D): H 8.001 8.001 8.045 -0.044 RESID 20 (C): N 125.111 125.111 122.426 2.685 RESID 20 (C): HA 4.764 4.764 4.467 0.297 RESID 20 (C): C 176.853 176.853 176.424 0.429 RESID 20 (C): CA 57.204 57.204 61.088 -3.884 RESID 20 (C): CB 38.893 38.893 27.040 11.853 RESID 20 (C): H 8.487 8.487 8.251 0.236 RESID 21 (R): N 121.691 121.691 121.049 0.642 RESID 21 (R): HA 3.963 3.963 4.047 -0.084 RESID 21 (R): C 178.814 178.814 178.006 0.808 RESID 21 (R): CA 59.324 59.324 59.395 -0.071 RESID 21 (R): CB 28.789 28.789 29.660 -0.871 RESID 21 (R): H 8.632 8.632 8.419 0.213 RESID 22 (R): N 121.608 121.608 118.577 3.031 RESID 22 (R): HA 3.854 3.854 4.052 -0.198 RESID 22 (R): C 178.224 178.224 178.442 -0.218 RESID 22 (R): CA 58.746 58.746 59.470 -0.724 RESID 22 (R): CB 29.730 29.730 29.748 -0.018 RESID 22 (R): H 7.715 7.715 8.364 -0.649 RESID 23 (S): N 116.868 116.868 116.205 0.663 RESID 23 (S): HA 4.343 4.343 4.245 0.098 RESID 23 (S): C 176.057 176.057 176.559 -0.502 RESID 23 (S): CA 63.704 63.704 62.624 1.080 RESID 23 (S): CB 63.778 63.778 63.190 0.588 RESID 23 (S): H 7.396 7.396 8.226 -0.830 RESID 24 (L): N 122.517 122.517 123.708 -1.191 RESID 24 (L): HA 4.217 4.217 4.205 0.012 RESID 24 (L): C 181.511 181.511 178.698 2.813 RESID 24 (L): CA 57.641 57.641 57.709 -0.068 RESID 24 (L): CB 41.548 41.548 41.922 -0.374 RESID 24 (L): H 8.359 8.359 8.539 -0.180 RESID 25 (R): N 120.439 120.439 119.004 1.435 RESID 25 (R): HA 4.043 4.043 4.044 -0.001 RESID 25 (R): C 177.458 177.458 177.700 -0.242 RESID 25 (R): CA 58.463 58.463 58.714 -0.251 RESID 25 (R): CB 29.743 29.743 29.546 0.197 RESID 25 (R): H 8.055 8.055 8.406 -0.351 RESID 26 (N): N 116.132 116.132 115.806 0.326 RESID 26 (N): HA 4.699 4.699 4.734 -0.035 RESID 26 (N): C 175.704 175.704 175.514 0.190 RESID 26 (N): CA 52.841 52.841 53.088 -0.247 RESID 26 (N): CB 38.803 38.803 38.152 0.651 RESID 26 (N): H 8.145 8.145 7.753 0.392 RESID 27 (G): N 106.366 106.366 107.458 -1.092 RESID 27 (G): C 177.045 177.045 175.620 1.425 RESID 27 (G): CA 45.643 45.643 45.839 -0.196 RESID 27 (G): H 7.682 7.682 8.064 -0.382 RESID 28 (D): N 120.906 120.906 121.604 -0.698 RESID 28 (D): HA 4.346 4.346 4.457 -0.111 RESID 28 (D): C 177.885 177.885 177.942 -0.057 RESID 28 (D): CA 57.373 57.373 57.039 0.334 RESID 28 (D): CB 41.212 41.212 40.953 0.259 RESID 28 (D): H 8.422 8.422 8.830 -0.408 RESID 29 (C): N 112.883 112.883 114.408 -1.525 RESID 29 (C): HA 4.223 4.223 4.506 -0.283 RESID 29 (C): C 174.539 174.539 175.754 -1.215 RESID 29 (C): CA 54.702 54.702 59.799 -5.097 RESID 29 (C): CB 33.480 33.480 26.585 6.895 RESID 29 (C): H 8.230 8.230 8.491 -0.261 RESID 30 (D): N 115.191 115.191 117.474 -2.283 RESID 30 (D): HA 4.905 4.905 4.753 0.152 RESID 30 (D): C 174.245 174.245 175.147 -0.902 RESID 30 (D): CA 52.794 52.794 54.318 -1.524 RESID 30 (D): CB 42.028 42.028 40.997 1.031 RESID 30 (D): H 7.303 7.303 8.039 -0.736 RESID 31 (N): N 119.001 119.001 119.726 -0.725 RESID 31 (N): HA 4.826 4.826 4.820 0.006 RESID 31 (N): C 176.706 176.706 175.447 1.259 RESID 31 (N): CA 51.456 51.456 52.431 -0.975 RESID 31 (N): CB 39.474 39.474 39.640 -0.166 RESID 31 (N): H 7.137 7.137 7.643 -0.506 RESID 32 (D): N 128.541 128.541 126.376 2.165 RESID 32 (D): HA 4.350 4.350 4.320 0.030 RESID 32 (D): C 177.752 177.752 177.201 0.551 RESID 32 (D): CA 57.559 57.559 57.227 0.332 RESID 32 (D): CB 40.323 40.323 40.658 -0.335 RESID 32 (D): H 9.301 9.301 8.937 0.364 RESID 33 (D): N 117.374 117.374 118.141 -0.767 RESID 33 (D): HA 4.591 4.591 4.504 0.087 RESID 33 (D): C 177.369 177.369 177.164 0.205 RESID 33 (D): CA 56.029 56.029 55.884 0.145 RESID 33 (D): CB 40.487 40.487 41.169 -0.682 RESID 33 (D): H 8.350 8.350 8.532 -0.182 RESID 34 (K): N 116.891 116.891 117.464 -0.573 RESID 34 (K): HA 4.817 4.817 4.544 0.273 RESID 34 (K): C 175.969 175.969 178.024 -2.055 RESID 34 (K): CA 54.197 54.197 55.919 -1.722 RESID 34 (K): CB 33.697 33.697 33.258 0.439 RESID 34 (K): H 7.923 7.923 7.748 0.175 RESID 35 (L): N 121.373 121.373 122.557 -1.184 RESID 35 (L): HA 4.120 4.120 4.110 0.010 RESID 35 (L): C 179.683 179.683 178.269 1.414 RESID 35 (L): CA 58.767 58.767 59.040 -0.273 RESID 35 (L): CB 42.354 42.354 41.728 0.626 RESID 35 (L): H 7.205 7.205 8.195 -0.990 RESID 36 (L): N 119.471 119.471 118.951 0.520 RESID 36 (L): HA 4.025 4.025 3.949 0.076 RESID 36 (L): C 179.890 179.890 178.330 1.560 RESID 36 (L): CA 57.683 57.683 58.431 -0.748 RESID 36 (L): CB 40.586 40.586 41.804 -1.218 RESID 36 (L): H 8.348 8.348 8.142 0.206 RESID 37 (E): N 120.392 120.392 118.991 1.401 RESID 37 (E): HA 4.061 4.061 4.058 0.003 RESID 37 (E): C 179.035 179.035 179.170 -0.135 RESID 37 (E): CA 59.318 59.318 59.473 -0.155 RESID 37 (E): CB 29.679 29.679 29.079 0.600 RESID 37 (E): H 8.097 8.097 8.217 -0.120 RESID 38 (M): N 118.342 118.342 118.538 -0.196 RESID 38 (M): HA 4.445 4.445 4.414 0.031 RESID 38 (M): C 179.256 179.256 179.359 -0.103 RESID 38 (M): CA 56.610 56.610 57.231 -0.621 RESID 38 (M): CB 34.840 34.840 31.817 3.023 RESID 38 (M): H 9.155 9.155 8.896 0.259 RESID 39 (G): N 106.622 106.622 106.400 0.222 RESID 39 (G): C 173.758 173.758 175.376 -1.618 RESID 39 (G): CA 46.432 46.432 47.050 -0.618 RESID 39 (G): H 8.440 8.440 8.542 -0.102 RESID 40 (Y): N 118.149 118.149 120.914 -2.765 RESID 40 (Y): HA 4.346 4.346 4.372 -0.026 RESID 40 (Y): C 177.030 177.030 175.959 1.071 RESID 40 (Y): CA 59.352 59.352 60.063 -0.711 RESID 40 (Y): CB 38.824 38.824 39.380 -0.556 RESID 40 (Y): H 7.273 7.273 7.624 -0.351 RESID 41 (Y): N 114.236 114.236 114.310 -0.074 RESID 41 (Y): HA 4.264 4.264 4.348 -0.084 RESID 41 (Y): C 176.735 176.735 175.613 1.122 RESID 41 (Y): CA 60.472 60.472 61.361 -0.889 RESID 41 (Y): CB 40.328 40.328 39.466 0.862 RESID 41 (Y): H 8.406 8.406 8.382 0.024 RESID 42 (C): N 114.860 114.860 115.810 -0.950 RESID 42 (C): HA 5.867 5.867 4.942 0.925 RESID 42 (C): CA 52.180 52.180 56.360 -4.180 RESID 42 (C): CB 42.060 42.060 26.704 15.356 RESID 42 (C): H 8.263 8.263 7.782 0.481 RESID 43 (P): HA 4.110 4.110 4.352 -0.242 RESID 43 (P): C 178.696 178.696 177.739 0.957 RESID 43 (P): CA 65.933 65.933 65.636 0.297 RESID 43 (P): CB 30.667 30.667 32.319 -1.652 RESID 44 (V): N 119.320 119.320 117.900 1.420 RESID 44 (V): HA 3.950 3.950 3.931 0.019 RESID 44 (V): C 181.231 181.231 178.439 2.792 RESID 44 (V): CA 65.088 65.088 65.205 -0.117 RESID 44 (V): CB 31.012 31.012 30.994 0.018 RESID 44 (V): H 7.765 7.765 8.320 -0.555 RESID 45 (T): N 123.436 123.436 116.052 7.384 RESID 45 (T): HA 3.932 3.932 4.001 -0.069 RESID 45 (T): C 176.057 176.057 174.821 1.236 RESID 45 (T): CA 68.006 68.006 65.318 2.688 RESID 45 (T): CB 68.067 68.067 68.599 -0.532 RESID 45 (T): H 9.493 9.493 7.975 1.518 RESID 46 (C): N 111.562 111.562 117.632 -6.070 RESID 46 (C): HA 4.704 4.704 4.251 0.453 RESID 46 (C): C 174.893 174.893 175.162 -0.269 RESID 46 (C): CA 51.191 51.191 58.482 -7.291 RESID 46 (C): CB 33.122 33.122 26.176 6.946 RESID 46 (C): H 8.217 8.217 7.586 0.631 RESID 47 (G): N 108.271 108.271 107.480 0.791 RESID 47 (G): C 175.247 175.247 174.808 0.439 RESID 47 (G): CA 46.221 46.221 45.396 0.825 RESID 47 (G): H 7.634 7.634 7.429 0.205 RESID 48 (F): N 119.119 119.119 116.722 2.397 RESID 48 (F): HA 4.711 4.711 4.805 -0.094 RESID 48 (F): C 175.748 175.748 176.257 -0.509 RESID 48 (F): CA 55.736 55.736 56.858 -1.122 RESID 48 (F): CB 37.919 37.919 40.045 -2.126 RESID 48 (F): H 8.782 8.782 8.547 0.235 RESID 49 (C): N 113.564 113.564 117.819 -4.255 RESID 49 (C): HA 4.809 4.809 4.594 0.215 RESID 49 (C): C 171.710 171.710 172.987 -1.277 RESID 49 (C): CA 53.634 53.634 58.096 -4.462 RESID 49 (C): CB 45.018 45.018 31.185 13.833 RESID 49 (C): H 7.766 7.766 7.739 0.027 RESID 50 (E): N 121.996 121.996 121.852 0.144 RESID 50 (E): HA 4.783 4.783 4.811 -0.028 RESID 50 (E): CA 52.381 52.381 54.006 -1.625 RESID 50 (E): CB 30.194 30.194 29.573 0.621 RESID 50 (E): H 8.507 8.507 8.879 -0.372 N HA C CA CB H RESID 3 (I): -3.280 0.209 -0.642 -1.018 0.378 -0.522 RESID 4 (R): 5.159 0.149 -1.399 -1.714 0.934 0.267 RESID 5 (T): -0.654 0.125 -0.441 -1.616 1.264 0.774 RESID 6 (A): 2.746 -0.082 0.155 0.250 -0.156 0.912 RESID 7 (A): -0.797 0.023 0.512 0.546 -0.461 0.693 RESID 8 (D): -3.097 -0.127 -1.009 -0.074 -0.434 -0.420 RESID 9 (M): 2.145 0.074 -0.610 -0.542 2.057 0.119 RESID 10 (E): 0.777 0.017 0.321 -0.165 -0.232 0.156 RESID 11 (H): -1.642 -0.190 -0.909 -1.757 -1.509 0.571 RESID 12 (C): 1.362 -0.315 -1.233 -2.577 10.819 -0.215 RESID 13 (A): 3.362 -0.153 -0.144 0.458 -0.037 -0.399 RESID 14 (D): 0.856 0.484 1.685 0.324 -0.357 0.149 RESID 15 (E): 4.460 0.041 -0.007 -0.655 -1.212 1.054 RESID 16 (K): 2.106 -0.100 0.972 -0.120 -0.132 0.026 RESID 17 (N): -0.931 0.027 -0.597 -0.394 -0.896 0.827 RESID 18 (F): 3.121 -0.225 0.316 0.504 -0.055 0.214 RESID 19 (D): -0.559 0.211 0.010 -1.842 -0.755 -0.044 RESID 20 (C): 2.685 0.297 0.429 -3.884 11.853 0.236 RESID 21 (R): 0.642 -0.084 0.808 -0.071 -0.871 0.213 RESID 22 (R): 3.031 -0.198 -0.218 -0.724 -0.018 -0.649 RESID 23 (S): 0.663 0.098 -0.502 1.080 0.588 -0.830 RESID 24 (L): -1.191 0.012 2.813 -0.068 -0.374 -0.180 RESID 25 (R): 1.435 -0.001 -0.242 -0.251 0.197 -0.351 RESID 26 (N): 0.326 -0.035 0.190 -0.247 0.651 0.392 RESID 27 (G): -1.092 ----- 1.425 -0.196 ----- -0.382 RESID 28 (D): -0.698 -0.111 -0.057 0.334 0.259 -0.408 RESID 29 (C): -1.525 -0.283 -1.215 -5.097 6.895 -0.261 RESID 30 (D): -2.283 0.152 -0.902 -1.524 1.031 -0.736 RESID 31 (N): -0.725 0.006 1.259 -0.975 -0.166 -0.506 RESID 32 (D): 2.165 0.030 0.551 0.332 -0.335 0.364 RESID 33 (D): -0.767 0.087 0.205 0.145 -0.682 -0.182 RESID 34 (K): -0.573 0.273 -2.055 -1.722 0.439 0.175 RESID 35 (L): -1.184 0.010 1.414 -0.273 0.626 -0.990 RESID 36 (L): 0.520 0.076 1.560 -0.748 -1.218 0.206 RESID 37 (E): 1.401 0.003 -0.135 -0.155 0.600 -0.120 RESID 38 (M): -0.196 0.031 -0.103 -0.621 3.023 0.259 RESID 39 (G): 0.222 ----- -1.618 -0.618 ----- -0.102 RESID 40 (Y): -2.765 -0.026 1.071 -0.711 -0.556 -0.351 RESID 41 (Y): -0.074 -0.084 1.122 -0.889 0.862 0.024 RESID 42 (C): -0.950 0.925 ----- -4.180 15.356 0.481 RESID 43 (P): ----- -0.242 0.957 0.297 -1.652 ----- RESID 44 (V): 1.420 0.019 2.792 -0.117 0.018 -0.555 RESID 45 (T): 7.384 -0.069 1.236 2.688 -0.532 1.518 RESID 46 (C): -6.070 0.453 -0.269 -7.291 6.946 0.631 RESID 47 (G): 0.791 ----- 0.439 0.825 ----- 0.205 RESID 48 (F): 2.397 -0.094 -0.509 -1.122 -2.126 0.235 RESID 49 (C): -4.255 0.215 -1.277 -4.462 13.833 0.027 RESID 50 (E): 0.144 -0.028 ----- -1.625 0.621 -0.372 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 48 Average Difference: -0.332 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 52 Average Difference: -0.054 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 47 Average Difference: -0.092 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.897 ppm Count: 49 Average Difference: 0.854 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 4.216 ppm Count: 46 Average Difference: -1.383 +/- 4.027 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 48 Average Difference: -0.056 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.430 -0.591 RESID 2 (D): HA 4.685 4.685 4.732 -0.047 RESID 2 (D): C 175.735 175.735 177.687 -1.952 RESID 2 (D): CA 53.965 53.965 53.735 0.230 RESID 2 (D): CB 41.031 41.031 41.486 -0.455 RESID 2 (D): H 8.735 8.735 8.298 0.437 RESID 3 (I): N 121.374 121.374 122.819 -1.445 RESID 3 (I): HA 4.109 4.109 3.918 0.191 RESID 3 (I): C 176.131 176.131 177.272 -1.141 RESID 3 (I): CA 60.961 60.961 62.493 -1.532 RESID 3 (I): CB 38.238 38.238 38.142 0.096 RESID 3 (I): H 8.204 8.204 8.485 -0.281 RESID 4 (R): N 124.665 124.665 119.492 5.173 RESID 4 (R): HA 4.361 4.361 4.202 0.159 RESID 4 (R): C 176.279 176.279 177.118 -0.839 RESID 4 (R): CA 55.740 55.740 57.778 -2.038 RESID 4 (R): CB 30.577 30.577 29.576 1.001 RESID 4 (R): H 8.378 8.378 8.117 0.261 RESID 5 (T): N 114.675 114.675 113.014 1.661 RESID 5 (T): HA 4.340 4.340 4.358 -0.018 RESID 5 (T): C 174.362 174.362 174.931 -0.569 RESID 5 (T): CA 61.127 61.127 62.505 -1.378 RESID 5 (T): CB 69.840 69.840 69.119 0.721 RESID 5 (T): H 8.200 8.200 7.398 0.802 RESID 6 (A): N 125.610 125.610 124.130 1.480 RESID 6 (A): HA 4.249 4.249 4.321 -0.072 RESID 6 (A): C 177.708 177.708 176.352 1.356 RESID 6 (A): CA 52.596 52.596 51.991 0.605 RESID 6 (A): CB 18.902 18.902 18.994 -0.092 RESID 6 (A): H 8.308 8.308 7.435 0.873 RESID 7 (A): N 122.285 122.285 120.586 1.699 RESID 7 (A): HA 4.214 4.214 3.931 0.283 RESID 7 (A): C 177.679 177.679 177.137 0.542 RESID 7 (A): CA 52.554 52.554 53.175 -0.621 RESID 7 (A): CB 18.895 18.895 18.345 0.550 RESID 7 (A): H 8.158 8.158 7.454 0.704 RESID 8 (D): N 118.260 118.260 122.355 -4.095 RESID 8 (D): HA 4.565 4.565 4.593 -0.028 RESID 8 (D): C 176.337 176.337 176.197 0.140 RESID 8 (D): CA 53.840 53.840 53.928 -0.088 RESID 8 (D): CB 40.532 40.532 41.040 -0.508 RESID 8 (D): H 8.143 8.143 8.492 -0.349 RESID 9 (M): N 120.030 120.030 114.807 5.223 RESID 9 (M): HA 4.394 4.394 4.077 0.317 RESID 9 (M): C 176.396 176.396 175.841 0.555 RESID 9 (M): CA 55.336 55.336 56.560 -1.224 RESID 9 (M): CB 32.471 32.471 31.043 1.428 RESID 9 (M): H 8.141 8.141 8.011 0.130 RESID 10 (E): N 120.623 120.623 118.070 2.553 RESID 10 (E): HA 4.154 4.154 3.965 0.189 RESID 10 (E): C 176.190 176.190 176.010 0.180 RESID 10 (E): CA 56.674 56.674 57.992 -1.318 RESID 10 (E): CB 29.607 29.607 29.884 -0.277 RESID 10 (E): H 8.292 8.292 8.358 -0.066 RESID 11 (H): N 117.798 117.798 117.550 0.248 RESID 11 (H): HA 4.674 4.674 4.703 -0.029 RESID 11 (H): C 173.434 173.434 174.323 -0.889 RESID 11 (H): CA 54.260 54.260 55.877 -1.617 RESID 11 (H): CB 28.816 28.816 29.928 -1.112 RESID 11 (H): H 8.230 8.230 7.759 0.471 RESID 12 (C): N 123.037 123.037 123.236 -0.199 RESID 12 (C): HA 4.480 4.480 4.757 -0.277 RESID 12 (C): C 171.960 171.960 173.000 -1.040 RESID 12 (C): CA 55.284 55.284 58.430 -3.146 RESID 12 (C): CB 41.280 41.280 29.114 12.166 RESID 12 (C): H 8.568 8.568 8.463 0.105 RESID 13 (A): N 126.606 126.606 125.177 1.429 RESID 13 (A): HA 4.423 4.423 4.595 -0.172 RESID 13 (A): C 175.866 175.866 175.662 0.204 RESID 13 (A): CA 51.636 51.636 51.068 0.568 RESID 13 (A): CB 21.355 21.355 21.715 -0.360 RESID 13 (A): H 7.778 7.778 8.323 -0.545 RESID 14 (D): N 121.969 121.969 120.519 1.450 RESID 14 (D): HA 4.923 4.923 4.513 0.409 RESID 14 (D): C 177.310 177.310 175.875 1.435 RESID 14 (D): CA 53.827 53.827 52.557 1.270 RESID 14 (D): CB 40.869 40.869 41.345 -0.476 RESID 14 (D): H 8.604 8.604 8.374 0.230 RESID 15 (E): N 125.948 125.948 121.357 4.591 RESID 15 (E): HA 4.314 4.314 4.180 0.134 RESID 15 (E): C 177.531 177.531 176.961 0.570 RESID 15 (E): CA 56.341 56.341 57.295 -0.954 RESID 15 (E): CB 29.836 29.836 31.003 -1.167 RESID 15 (E): H 9.520 9.520 8.478 1.042 RESID 16 (K): N 126.434 126.434 123.276 3.158 RESID 16 (K): HA 4.167 4.167 4.248 -0.081 RESID 16 (K): C 177.399 177.399 176.618 0.781 RESID 16 (K): CA 58.312 58.312 58.439 -0.127 RESID 16 (K): CB 32.303 32.303 32.561 -0.258 RESID 16 (K): H 8.591 8.591 8.678 -0.087 RESID 17 (N): N 115.939 115.939 116.931 -0.992 RESID 17 (N): HA 4.742 4.742 4.742 -0.000 RESID 17 (N): C 173.861 173.861 174.510 -0.649 RESID 17 (N): CA 53.245 53.245 53.493 -0.248 RESID 17 (N): CB 37.964 37.964 38.770 -0.806 RESID 17 (N): H 9.019 9.019 8.137 0.882 RESID 18 (F): N 122.971 122.971 119.999 2.972 RESID 18 (F): HA 4.249 4.249 4.563 -0.314 RESID 18 (F): C 174.716 174.716 174.099 0.617 RESID 18 (F): CA 57.809 57.809 57.013 0.796 RESID 18 (F): CB 41.528 41.528 41.497 0.031 RESID 18 (F): H 7.851 7.851 7.569 0.282 RESID 19 (D): N 126.991 126.991 127.471 -0.480 RESID 19 (D): HA 4.882 4.882 4.676 0.206 RESID 19 (D): C 176.264 176.264 176.265 -0.001 RESID 19 (D): CA 51.600 51.600 53.444 -1.843 RESID 19 (D): CB 38.276 38.276 39.071 -0.795 RESID 19 (D): H 8.001 8.001 8.019 -0.018 RESID 20 (C): N 125.111 125.111 122.411 2.700 RESID 20 (C): HA 4.764 4.764 4.466 0.298 RESID 20 (C): C 176.853 176.853 176.401 0.452 RESID 20 (C): CA 57.204 57.204 61.169 -3.965 RESID 20 (C): CB 38.893 38.893 27.074 11.819 RESID 20 (C): H 8.487 8.487 8.241 0.246 RESID 21 (R): N 121.691 121.691 121.023 0.668 RESID 21 (R): HA 3.963 3.963 4.048 -0.085 RESID 21 (R): C 178.814 178.814 178.053 0.761 RESID 21 (R): CA 59.324 59.324 59.342 -0.018 RESID 21 (R): CB 28.789 28.789 29.637 -0.848 RESID 21 (R): H 8.632 8.632 8.418 0.214 RESID 22 (R): N 121.608 121.608 118.394 3.214 RESID 22 (R): HA 3.854 3.854 4.060 -0.206 RESID 22 (R): C 178.224 178.224 178.326 -0.102 RESID 22 (R): CA 58.746 58.746 59.419 -0.673 RESID 22 (R): CB 29.730 29.730 29.773 -0.043 RESID 22 (R): H 7.715 7.715 8.351 -0.636 RESID 23 (S): N 116.868 116.868 116.496 0.372 RESID 23 (S): HA 4.343 4.343 4.214 0.129 RESID 23 (S): C 176.057 176.057 176.498 -0.441 RESID 23 (S): CA 63.704 63.704 62.735 0.969 RESID 23 (S): CB 63.778 63.778 63.261 0.517 RESID 23 (S): H 7.396 7.396 8.201 -0.805 RESID 24 (L): N 122.517 122.517 123.601 -1.084 RESID 24 (L): HA 4.217 4.217 4.230 -0.013 RESID 24 (L): C 181.511 181.511 178.669 2.842 RESID 24 (L): CA 57.641 57.641 57.628 0.013 RESID 24 (L): CB 41.548 41.548 41.938 -0.390 RESID 24 (L): H 8.359 8.359 8.482 -0.123 RESID 25 (R): N 120.439 120.439 118.990 1.449 RESID 25 (R): HA 4.043 4.043 4.055 -0.012 RESID 25 (R): C 177.458 177.458 177.723 -0.265 RESID 25 (R): CA 58.463 58.463 58.683 -0.220 RESID 25 (R): CB 29.743 29.743 29.553 0.190 RESID 25 (R): H 8.055 8.055 8.281 -0.226 RESID 26 (N): N 116.132 116.132 115.908 0.224 RESID 26 (N): HA 4.699 4.699 4.734 -0.035 RESID 26 (N): C 175.704 175.704 175.625 0.079 RESID 26 (N): CA 52.841 52.841 52.959 -0.118 RESID 26 (N): CB 38.803 38.803 38.187 0.616 RESID 26 (N): H 8.145 8.145 7.754 0.391 RESID 27 (G): N 106.366 106.366 107.057 -0.691 RESID 27 (G): C 177.045 177.045 175.445 1.600 RESID 27 (G): CA 45.643 45.643 45.499 0.144 RESID 27 (G): H 7.682 7.682 7.998 -0.316 RESID 28 (D): N 120.906 120.906 122.278 -1.372 RESID 28 (D): HA 4.346 4.346 4.520 -0.174 RESID 28 (D): C 177.885 177.885 178.256 -0.371 RESID 28 (D): CA 57.373 57.373 57.231 0.142 RESID 28 (D): CB 41.212 41.212 41.009 0.203 RESID 28 (D): H 8.422 8.422 8.923 -0.501 RESID 29 (C): N 112.883 112.883 114.509 -1.626 RESID 29 (C): HA 4.223 4.223 4.471 -0.248 RESID 29 (C): C 174.539 174.539 175.807 -1.268 RESID 29 (C): CA 54.702 54.702 59.910 -5.208 RESID 29 (C): CB 33.480 33.480 26.331 7.149 RESID 29 (C): H 8.230 8.230 8.447 -0.217 RESID 30 (D): N 115.191 115.191 118.808 -3.617 RESID 30 (D): HA 4.905 4.905 4.712 0.193 RESID 30 (D): C 174.245 174.245 175.023 -0.778 RESID 30 (D): CA 52.794 52.794 53.696 -0.902 RESID 30 (D): CB 42.028 42.028 41.577 0.451 RESID 30 (D): H 7.303 7.303 7.995 -0.692 RESID 31 (N): N 119.001 119.001 119.117 -0.116 RESID 31 (N): HA 4.826 4.826 4.819 0.007 RESID 31 (N): C 176.706 176.706 176.401 0.305 RESID 31 (N): CA 51.456 51.456 52.471 -1.015 RESID 31 (N): CB 39.474 39.474 39.603 -0.129 RESID 31 (N): H 7.137 7.137 7.708 -0.571 RESID 32 (D): N 128.541 128.541 127.148 1.393 RESID 32 (D): HA 4.350 4.350 4.349 0.001 RESID 32 (D): C 177.752 177.752 177.017 0.735 RESID 32 (D): CA 57.559 57.559 57.199 0.360 RESID 32 (D): CB 40.323 40.323 40.614 -0.291 RESID 32 (D): H 9.301 9.301 9.016 0.285 RESID 33 (D): N 117.374 117.374 117.977 -0.603 RESID 33 (D): HA 4.591 4.591 4.512 0.079 RESID 33 (D): C 177.369 177.369 177.168 0.201 RESID 33 (D): CA 56.029 56.029 55.899 0.130 RESID 33 (D): CB 40.487 40.487 41.197 -0.710 RESID 33 (D): H 8.350 8.350 8.224 0.126 RESID 34 (K): N 116.891 116.891 117.321 -0.430 RESID 34 (K): HA 4.817 4.817 4.552 0.265 RESID 34 (K): C 175.969 175.969 177.974 -2.005 RESID 34 (K): CA 54.197 54.197 55.822 -1.625 RESID 34 (K): CB 33.697 33.697 33.223 0.474 RESID 34 (K): H 7.923 7.923 7.792 0.131 RESID 35 (L): N 121.373 121.373 122.454 -1.081 RESID 35 (L): HA 4.120 4.120 4.145 -0.025 RESID 35 (L): C 179.683 179.683 178.237 1.446 RESID 35 (L): CA 58.767 58.767 58.923 -0.156 RESID 35 (L): CB 42.354 42.354 41.756 0.598 RESID 35 (L): H 7.205 7.205 8.166 -0.961 RESID 36 (L): N 119.471 119.471 119.194 0.277 RESID 36 (L): HA 4.025 4.025 3.954 0.071 RESID 36 (L): C 179.890 179.890 178.267 1.623 RESID 36 (L): CA 57.683 57.683 58.317 -0.634 RESID 36 (L): CB 40.586 40.586 41.841 -1.255 RESID 36 (L): H 8.348 8.348 8.158 0.190 RESID 37 (E): N 120.392 120.392 119.327 1.065 RESID 37 (E): HA 4.061 4.061 4.053 0.008 RESID 37 (E): C 179.035 179.035 179.116 -0.081 RESID 37 (E): CA 59.318 59.318 59.698 -0.380 RESID 37 (E): CB 29.679 29.679 29.412 0.268 RESID 37 (E): H 8.097 8.097 8.239 -0.142 RESID 38 (M): N 118.342 118.342 118.474 -0.132 RESID 38 (M): HA 4.445 4.445 4.413 0.032 RESID 38 (M): C 179.256 179.256 179.260 -0.004 RESID 38 (M): CA 56.610 56.610 57.343 -0.733 RESID 38 (M): CB 34.840 34.840 31.811 3.029 RESID 38 (M): H 9.155 9.155 8.631 0.524 RESID 39 (G): N 106.622 106.622 106.226 0.396 RESID 39 (G): C 173.758 173.758 175.431 -1.673 RESID 39 (G): CA 46.432 46.432 46.984 -0.552 RESID 39 (G): H 8.440 8.440 8.454 -0.014 RESID 40 (Y): N 118.149 118.149 120.402 -2.253 RESID 40 (Y): HA 4.346 4.346 4.321 0.025 RESID 40 (Y): C 177.030 177.030 175.971 1.059 RESID 40 (Y): CA 59.352 59.352 60.577 -1.225 RESID 40 (Y): CB 38.824 38.824 39.532 -0.708 RESID 40 (Y): H 7.273 7.273 7.686 -0.413 RESID 41 (Y): N 114.236 114.236 114.777 -0.541 RESID 41 (Y): HA 4.264 4.264 4.358 -0.094 RESID 41 (Y): C 176.735 176.735 175.668 1.067 RESID 41 (Y): CA 60.472 60.472 61.501 -1.029 RESID 41 (Y): CB 40.328 40.328 39.377 0.951 RESID 41 (Y): H 8.406 8.406 8.444 -0.038 RESID 42 (C): N 114.860 114.860 115.543 -0.683 RESID 42 (C): HA 5.867 5.867 4.942 0.925 RESID 42 (C): CA 52.180 52.180 56.366 -4.186 RESID 42 (C): CB 42.060 42.060 26.723 15.337 RESID 42 (C): H 8.263 8.263 7.598 0.665 RESID 43 (P): HA 4.110 4.110 4.349 -0.239 RESID 43 (P): C 178.696 178.696 177.769 0.927 RESID 43 (P): CA 65.933 65.933 65.609 0.325 RESID 43 (P): CB 30.667 30.667 32.304 -1.637 RESID 44 (V): N 119.320 119.320 117.811 1.509 RESID 44 (V): HA 3.950 3.950 4.164 -0.214 RESID 44 (V): C 181.231 181.231 178.558 2.673 RESID 44 (V): CA 65.088 65.088 65.152 -0.064 RESID 44 (V): CB 31.012 31.012 31.080 -0.068 RESID 44 (V): H 7.765 7.765 8.343 -0.578 RESID 45 (T): N 123.436 123.436 115.972 7.464 RESID 45 (T): HA 3.932 3.932 4.010 -0.078 RESID 45 (T): C 176.057 176.057 174.845 1.212 RESID 45 (T): CA 68.006 68.006 65.299 2.707 RESID 45 (T): CB 68.067 68.067 68.626 -0.559 RESID 45 (T): H 9.493 9.493 7.973 1.520 RESID 46 (C): N 111.562 111.562 117.603 -6.041 RESID 46 (C): HA 4.704 4.704 4.258 0.446 RESID 46 (C): C 174.893 174.893 175.174 -0.281 RESID 46 (C): CA 51.191 51.191 58.497 -7.306 RESID 46 (C): CB 33.122 33.122 26.221 6.901 RESID 46 (C): H 8.217 8.217 7.603 0.614 RESID 47 (G): N 108.271 108.271 107.486 0.785 RESID 47 (G): C 175.247 175.247 174.797 0.450 RESID 47 (G): CA 46.221 46.221 45.398 0.823 RESID 47 (G): H 7.634 7.634 7.377 0.257 RESID 48 (F): N 119.119 119.119 116.773 2.346 RESID 48 (F): HA 4.711 4.711 4.855 -0.144 RESID 48 (F): C 175.748 175.748 176.177 -0.429 RESID 48 (F): CA 55.736 55.736 56.740 -1.004 RESID 48 (F): CB 37.919 37.919 40.125 -2.206 RESID 48 (F): H 8.782 8.782 8.433 0.349 RESID 49 (C): N 113.564 113.564 116.983 -3.419 RESID 49 (C): HA 4.809 4.809 4.808 0.001 RESID 49 (C): C 171.710 171.710 173.093 -1.383 RESID 49 (C): CA 53.634 53.634 58.000 -4.366 RESID 49 (C): CB 45.018 45.018 30.480 14.538 RESID 49 (C): H 7.766 7.766 7.872 -0.106 RESID 50 (E): N 121.996 121.996 121.550 0.446 RESID 50 (E): HA 4.783 4.783 4.847 -0.064 RESID 50 (E): CA 52.381 52.381 54.032 -1.651 RESID 50 (E): CB 30.194 30.194 30.987 -0.793 RESID 50 (E): H 8.507 8.507 8.690 -0.183 N HA C CA CB H RESID 3 (I): -1.445 0.191 -1.141 -1.532 0.096 -0.281 RESID 4 (R): 5.173 0.159 -0.839 -2.038 1.001 0.261 RESID 5 (T): 1.661 -0.018 -0.569 -1.378 0.721 0.802 RESID 6 (A): 1.480 -0.072 1.356 0.605 -0.092 0.873 RESID 7 (A): 1.699 0.283 0.542 -0.621 0.550 0.704 RESID 8 (D): -4.095 -0.028 0.140 -0.088 -0.508 -0.349 RESID 9 (M): 5.223 0.317 0.555 -1.224 1.428 0.130 RESID 10 (E): 2.553 0.189 0.180 -1.318 -0.277 -0.066 RESID 11 (H): 0.248 -0.029 -0.889 -1.617 -1.112 0.471 RESID 12 (C): -0.199 -0.277 -1.040 -3.146 12.166 0.105 RESID 13 (A): 1.429 -0.172 0.204 0.568 -0.360 -0.545 RESID 14 (D): 1.450 0.409 1.435 1.270 -0.476 0.230 RESID 15 (E): 4.591 0.134 0.570 -0.954 -1.167 1.042 RESID 16 (K): 3.158 -0.081 0.781 -0.127 -0.258 -0.087 RESID 17 (N): -0.992 -0.000 -0.649 -0.248 -0.806 0.882 RESID 18 (F): 2.972 -0.314 0.617 0.796 0.031 0.282 RESID 19 (D): -0.480 0.206 -0.001 -1.843 -0.795 -0.018 RESID 20 (C): 2.700 0.298 0.452 -3.965 11.819 0.246 RESID 21 (R): 0.668 -0.085 0.761 -0.018 -0.848 0.214 RESID 22 (R): 3.214 -0.206 -0.102 -0.673 -0.043 -0.636 RESID 23 (S): 0.372 0.129 -0.441 0.969 0.517 -0.805 RESID 24 (L): -1.084 -0.013 2.842 0.013 -0.390 -0.123 RESID 25 (R): 1.449 -0.012 -0.265 -0.220 0.190 -0.226 RESID 26 (N): 0.224 -0.035 0.079 -0.118 0.616 0.391 RESID 27 (G): -0.691 ----- 1.600 0.144 ----- -0.316 RESID 28 (D): -1.372 -0.174 -0.371 0.142 0.203 -0.501 RESID 29 (C): -1.626 -0.248 -1.268 -5.208 7.149 -0.217 RESID 30 (D): -3.617 0.193 -0.778 -0.902 0.451 -0.692 RESID 31 (N): -0.116 0.007 0.305 -1.015 -0.129 -0.571 RESID 32 (D): 1.393 0.001 0.735 0.360 -0.291 0.285 RESID 33 (D): -0.603 0.079 0.201 0.130 -0.710 0.126 RESID 34 (K): -0.430 0.265 -2.005 -1.625 0.474 0.131 RESID 35 (L): -1.081 -0.025 1.446 -0.156 0.598 -0.961 RESID 36 (L): 0.277 0.071 1.623 -0.634 -1.255 0.190 RESID 37 (E): 1.065 0.008 -0.081 -0.380 0.268 -0.142 RESID 38 (M): -0.132 0.032 -0.004 -0.733 3.029 0.524 RESID 39 (G): 0.396 ----- -1.673 -0.552 ----- -0.014 RESID 40 (Y): -2.253 0.025 1.059 -1.225 -0.708 -0.413 RESID 41 (Y): -0.541 -0.094 1.067 -1.029 0.951 -0.038 RESID 42 (C): -0.683 0.925 ----- -4.186 15.337 0.665 RESID 43 (P): ----- -0.239 0.927 0.325 -1.637 ----- RESID 44 (V): 1.509 -0.214 2.673 -0.064 -0.068 -0.578 RESID 45 (T): 7.464 -0.078 1.212 2.707 -0.559 1.520 RESID 46 (C): -6.041 0.446 -0.281 -7.306 6.901 0.614 RESID 47 (G): 0.785 ----- 0.450 0.823 ----- 0.257 RESID 48 (F): 2.346 -0.144 -0.429 -1.004 -2.206 0.349 RESID 49 (C): -3.419 0.001 -1.383 -4.366 14.538 -0.106 RESID 50 (E): 0.446 -0.064 ----- -1.651 -0.793 -0.183 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 48 Average Difference: -0.509 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 52 Average Difference: -0.056 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 47 Average Difference: -0.163 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 49 Average Difference: 0.900 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 4.338 ppm Count: 46 Average Difference: -1.372 +/- 4.160 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 48 Average Difference: -0.080 +/- 0.514 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.445 0.394 RESID 2 (D): HA 4.685 4.685 4.730 -0.045 RESID 2 (D): C 175.735 175.735 177.731 -1.996 RESID 2 (D): CA 53.965 53.965 53.562 0.403 RESID 2 (D): CB 41.031 41.031 41.773 -0.742 RESID 2 (D): H 8.735 8.735 8.255 0.480 RESID 3 (I): N 121.374 121.374 122.424 -1.050 RESID 3 (I): HA 4.109 4.109 3.943 0.166 RESID 3 (I): C 176.131 176.131 177.196 -1.065 RESID 3 (I): CA 60.961 60.961 62.456 -1.495 RESID 3 (I): CB 38.238 38.238 38.221 0.017 RESID 3 (I): H 8.204 8.204 8.467 -0.263 RESID 4 (R): N 124.665 124.665 119.761 4.904 RESID 4 (R): HA 4.361 4.361 4.168 0.193 RESID 4 (R): C 176.279 176.279 177.801 -1.522 RESID 4 (R): CA 55.740 55.740 57.805 -2.065 RESID 4 (R): CB 30.577 30.577 29.400 1.177 RESID 4 (R): H 8.378 8.378 8.213 0.165 RESID 5 (T): N 114.675 114.675 115.187 -0.512 RESID 5 (T): HA 4.340 4.340 4.246 0.094 RESID 5 (T): C 174.362 174.362 174.755 -0.393 RESID 5 (T): CA 61.127 61.127 62.341 -1.214 RESID 5 (T): CB 69.840 69.840 68.587 1.253 RESID 5 (T): H 8.200 8.200 7.411 0.789 RESID 6 (A): N 125.610 125.610 123.400 2.210 RESID 6 (A): HA 4.249 4.249 4.254 -0.005 RESID 6 (A): C 177.708 177.708 177.573 0.135 RESID 6 (A): CA 52.596 52.596 52.233 0.363 RESID 6 (A): CB 18.902 18.902 19.004 -0.102 RESID 6 (A): H 8.308 8.308 7.295 1.013 RESID 7 (A): N 122.285 122.285 122.228 0.057 RESID 7 (A): HA 4.214 4.214 4.349 -0.135 RESID 7 (A): C 177.679 177.679 177.335 0.344 RESID 7 (A): CA 52.554 52.554 52.533 0.021 RESID 7 (A): CB 18.895 18.895 19.470 -0.575 RESID 7 (A): H 8.158 8.158 7.280 0.878 RESID 8 (D): N 118.260 118.260 122.728 -4.468 RESID 8 (D): HA 4.565 4.565 4.726 -0.161 RESID 8 (D): C 176.337 176.337 176.423 -0.086 RESID 8 (D): CA 53.840 53.840 53.984 -0.144 RESID 8 (D): CB 40.532 40.532 41.309 -0.777 RESID 8 (D): H 8.143 8.143 8.610 -0.467 RESID 9 (M): N 120.030 120.030 116.911 3.119 RESID 9 (M): HA 4.394 4.394 4.126 0.268 RESID 9 (M): C 176.396 176.396 176.127 0.269 RESID 9 (M): CA 55.336 55.336 56.543 -1.207 RESID 9 (M): CB 32.471 32.471 31.076 1.395 RESID 9 (M): H 8.141 8.141 8.055 0.086 RESID 10 (E): N 120.623 120.623 118.196 2.427 RESID 10 (E): HA 4.154 4.154 4.075 0.079 RESID 10 (E): C 176.190 176.190 175.322 0.868 RESID 10 (E): CA 56.674 56.674 57.358 -0.685 RESID 10 (E): CB 29.607 29.607 29.842 -0.235 RESID 10 (E): H 8.292 8.292 8.347 -0.055 RESID 11 (H): N 117.798 117.798 116.159 1.639 RESID 11 (H): HA 4.674 4.674 4.845 -0.171 RESID 11 (H): C 173.434 173.434 174.762 -1.328 RESID 11 (H): CA 54.260 54.260 55.243 -0.983 RESID 11 (H): CB 28.816 28.816 30.122 -1.306 RESID 11 (H): H 8.230 8.230 7.563 0.667 RESID 12 (C): N 123.037 123.037 122.170 0.867 RESID 12 (C): HA 4.480 4.480 4.836 -0.356 RESID 12 (C): C 171.960 171.960 172.847 -0.887 RESID 12 (C): CA 55.284 55.284 57.802 -2.518 RESID 12 (C): CB 41.280 41.280 30.303 10.977 RESID 12 (C): H 8.568 8.568 8.601 -0.033 RESID 13 (A): N 126.606 126.606 122.715 3.891 RESID 13 (A): HA 4.423 4.423 4.609 -0.186 RESID 13 (A): C 175.866 175.866 176.264 -0.398 RESID 13 (A): CA 51.636 51.636 51.331 0.305 RESID 13 (A): CB 21.355 21.355 21.331 0.024 RESID 13 (A): H 7.778 7.778 8.326 -0.548 RESID 14 (D): N 121.969 121.969 121.178 0.791 RESID 14 (D): HA 4.923 4.923 4.568 0.355 RESID 14 (D): C 177.310 177.310 176.418 0.892 RESID 14 (D): CA 53.827 53.827 54.242 -0.415 RESID 14 (D): CB 40.869 40.869 41.164 -0.295 RESID 14 (D): H 8.604 8.604 8.499 0.105 RESID 15 (E): N 125.948 125.948 123.956 1.992 RESID 15 (E): HA 4.314 4.314 4.222 0.092 RESID 15 (E): C 177.531 177.531 176.737 0.794 RESID 15 (E): CA 56.341 56.341 56.674 -0.333 RESID 15 (E): CB 29.836 29.836 30.395 -0.559 RESID 15 (E): H 9.520 9.520 8.618 0.902 RESID 16 (K): N 126.434 126.434 123.073 3.361 RESID 16 (K): HA 4.167 4.167 4.184 -0.017 RESID 16 (K): C 177.399 177.399 176.642 0.757 RESID 16 (K): CA 58.312 58.312 58.511 -0.199 RESID 16 (K): CB 32.303 32.303 32.523 -0.220 RESID 16 (K): H 8.591 8.591 8.475 0.116 RESID 17 (N): N 115.939 115.939 116.838 -0.899 RESID 17 (N): HA 4.742 4.742 4.750 -0.008 RESID 17 (N): C 173.861 173.861 174.486 -0.625 RESID 17 (N): CA 53.245 53.245 53.481 -0.236 RESID 17 (N): CB 37.964 37.964 38.589 -0.625 RESID 17 (N): H 9.019 9.019 8.329 0.690 RESID 18 (F): N 122.971 122.971 120.699 2.272 RESID 18 (F): HA 4.249 4.249 4.540 -0.291 RESID 18 (F): C 174.716 174.716 174.302 0.414 RESID 18 (F): CA 57.809 57.809 57.366 0.443 RESID 18 (F): CB 41.528 41.528 41.571 -0.043 RESID 18 (F): H 7.851 7.851 7.311 0.540 RESID 19 (D): N 126.991 126.991 127.920 -0.929 RESID 19 (D): HA 4.882 4.882 4.716 0.166 RESID 19 (D): C 176.264 176.264 176.306 -0.042 RESID 19 (D): CA 51.600 51.600 53.472 -1.872 RESID 19 (D): CB 38.276 38.276 39.223 -0.947 RESID 19 (D): H 8.001 8.001 8.165 -0.164 RESID 20 (C): N 125.111 125.111 122.420 2.691 RESID 20 (C): HA 4.764 4.764 4.492 0.272 RESID 20 (C): C 176.853 176.853 176.387 0.466 RESID 20 (C): CA 57.204 57.204 61.274 -4.070 RESID 20 (C): CB 38.893 38.893 27.111 11.782 RESID 20 (C): H 8.487 8.487 8.268 0.219 RESID 21 (R): N 121.691 121.691 121.194 0.497 RESID 21 (R): HA 3.963 3.963 4.053 -0.090 RESID 21 (R): C 178.814 178.814 178.071 0.743 RESID 21 (R): CA 59.324 59.324 59.309 0.015 RESID 21 (R): CB 28.789 28.789 29.617 -0.828 RESID 21 (R): H 8.632 8.632 8.448 0.184 RESID 22 (R): N 121.608 121.608 118.480 3.128 RESID 22 (R): HA 3.854 3.854 4.075 -0.221 RESID 22 (R): C 178.224 178.224 178.409 -0.185 RESID 22 (R): CA 58.746 58.746 59.415 -0.669 RESID 22 (R): CB 29.730 29.730 29.800 -0.070 RESID 22 (R): H 7.715 7.715 8.357 -0.642 RESID 23 (S): N 116.868 116.868 116.711 0.157 RESID 23 (S): HA 4.343 4.343 4.185 0.158 RESID 23 (S): C 176.057 176.057 176.549 -0.492 RESID 23 (S): CA 63.704 63.704 62.546 1.158 RESID 23 (S): CB 63.778 63.778 63.357 0.421 RESID 23 (S): H 7.396 7.396 8.149 -0.753 RESID 24 (L): N 122.517 122.517 123.443 -0.926 RESID 24 (L): HA 4.217 4.217 4.187 0.030 RESID 24 (L): C 181.511 181.511 178.597 2.914 RESID 24 (L): CA 57.641 57.641 57.754 -0.113 RESID 24 (L): CB 41.548 41.548 41.980 -0.432 RESID 24 (L): H 8.359 8.359 8.500 -0.141 RESID 25 (R): N 120.439 120.439 118.885 1.554 RESID 25 (R): HA 4.043 4.043 4.065 -0.022 RESID 25 (R): C 177.458 177.458 177.665 -0.207 RESID 25 (R): CA 58.463 58.463 58.654 -0.191 RESID 25 (R): CB 29.743 29.743 29.572 0.171 RESID 25 (R): H 8.055 8.055 8.288 -0.233 RESID 26 (N): N 116.132 116.132 116.086 0.046 RESID 26 (N): HA 4.699 4.699 4.746 -0.047 RESID 26 (N): C 175.704 175.704 175.603 0.101 RESID 26 (N): CA 52.841 52.841 52.867 -0.026 RESID 26 (N): CB 38.803 38.803 38.122 0.681 RESID 26 (N): H 8.145 8.145 7.775 0.370 RESID 27 (G): N 106.366 106.366 106.949 -0.583 RESID 27 (G): C 177.045 177.045 175.486 1.559 RESID 27 (G): CA 45.643 45.643 45.559 0.084 RESID 27 (G): H 7.682 7.682 7.923 -0.241 RESID 28 (D): N 120.906 120.906 121.582 -0.676 RESID 28 (D): HA 4.346 4.346 4.478 -0.132 RESID 28 (D): C 177.885 177.885 177.907 -0.022 RESID 28 (D): CA 57.373 57.373 56.853 0.520 RESID 28 (D): CB 41.212 41.212 40.959 0.253 RESID 28 (D): H 8.422 8.422 8.739 -0.317 RESID 29 (C): N 112.883 112.883 114.164 -1.281 RESID 29 (C): HA 4.223 4.223 4.486 -0.263 RESID 29 (C): C 174.539 174.539 175.675 -1.136 RESID 29 (C): CA 54.702 54.702 59.747 -5.045 RESID 29 (C): CB 33.480 33.480 26.495 6.985 RESID 29 (C): H 8.230 8.230 8.495 -0.265 RESID 30 (D): N 115.191 115.191 117.605 -2.414 RESID 30 (D): HA 4.905 4.905 4.765 0.140 RESID 30 (D): C 174.245 174.245 175.118 -0.873 RESID 30 (D): CA 52.794 52.794 54.238 -1.444 RESID 30 (D): CB 42.028 42.028 41.075 0.953 RESID 30 (D): H 7.303 7.303 7.931 -0.628 RESID 31 (N): N 119.001 119.001 119.384 -0.383 RESID 31 (N): HA 4.826 4.826 4.862 -0.036 RESID 31 (N): C 176.706 176.706 176.094 0.612 RESID 31 (N): CA 51.456 51.456 52.298 -0.842 RESID 31 (N): CB 39.474 39.474 39.572 -0.098 RESID 31 (N): H 7.137 7.137 7.710 -0.573 RESID 32 (D): N 128.541 128.541 126.849 1.692 RESID 32 (D): HA 4.350 4.350 4.385 -0.035 RESID 32 (D): C 177.752 177.752 176.984 0.768 RESID 32 (D): CA 57.559 57.559 57.205 0.354 RESID 32 (D): CB 40.323 40.323 40.614 -0.291 RESID 32 (D): H 9.301 9.301 9.034 0.267 RESID 33 (D): N 117.374 117.374 118.096 -0.722 RESID 33 (D): HA 4.591 4.591 4.564 0.027 RESID 33 (D): C 177.369 177.369 177.379 -0.010 RESID 33 (D): CA 56.029 56.029 55.936 0.093 RESID 33 (D): CB 40.487 40.487 40.782 -0.296 RESID 33 (D): H 8.350 8.350 8.117 0.233 RESID 34 (K): N 116.891 116.891 117.710 -0.819 RESID 34 (K): HA 4.817 4.817 4.588 0.229 RESID 34 (K): C 175.969 175.969 177.896 -1.927 RESID 34 (K): CA 54.197 54.197 55.972 -1.775 RESID 34 (K): CB 33.697 33.697 33.502 0.195 RESID 34 (K): H 7.923 7.923 7.870 0.053 RESID 35 (L): N 121.373 121.373 122.396 -1.023 RESID 35 (L): HA 4.120 4.120 4.131 -0.011 RESID 35 (L): C 179.683 179.683 178.252 1.431 RESID 35 (L): CA 58.767 58.767 58.938 -0.171 RESID 35 (L): CB 42.354 42.354 41.728 0.626 RESID 35 (L): H 7.205 7.205 8.281 -1.076 RESID 36 (L): N 119.471 119.471 119.145 0.326 RESID 36 (L): HA 4.025 4.025 3.955 0.070 RESID 36 (L): C 179.890 179.890 178.258 1.632 RESID 36 (L): CA 57.683 57.683 58.320 -0.637 RESID 36 (L): CB 40.586 40.586 41.842 -1.256 RESID 36 (L): H 8.348 8.348 8.181 0.167 RESID 37 (E): N 120.392 120.392 119.277 1.115 RESID 37 (E): HA 4.061 4.061 4.071 -0.010 RESID 37 (E): C 179.035 179.035 179.087 -0.052 RESID 37 (E): CA 59.318 59.318 59.688 -0.370 RESID 37 (E): CB 29.679 29.679 29.448 0.231 RESID 37 (E): H 8.097 8.097 8.222 -0.125 RESID 38 (M): N 118.342 118.342 118.594 -0.252 RESID 38 (M): HA 4.445 4.445 4.283 0.162 RESID 38 (M): C 179.256 179.256 179.400 -0.144 RESID 38 (M): CA 56.610 56.610 57.199 -0.589 RESID 38 (M): CB 34.840 34.840 31.742 3.098 RESID 38 (M): H 9.155 9.155 8.756 0.399 RESID 39 (G): N 106.622 106.622 106.402 0.220 RESID 39 (G): C 173.758 173.758 175.350 -1.592 RESID 39 (G): CA 46.432 46.432 47.007 -0.575 RESID 39 (G): H 8.440 8.440 8.504 -0.064 RESID 40 (Y): N 118.149 118.149 121.066 -2.917 RESID 40 (Y): HA 4.346 4.346 4.248 0.098 RESID 40 (Y): C 177.030 177.030 176.116 0.914 RESID 40 (Y): CA 59.352 59.352 60.532 -1.180 RESID 40 (Y): CB 38.824 38.824 39.430 -0.606 RESID 40 (Y): H 7.273 7.273 7.609 -0.336 RESID 41 (Y): N 114.236 114.236 114.598 -0.362 RESID 41 (Y): HA 4.264 4.264 4.339 -0.075 RESID 41 (Y): C 176.735 176.735 175.388 1.347 RESID 41 (Y): CA 60.472 60.472 61.653 -1.181 RESID 41 (Y): CB 40.328 40.328 39.378 0.950 RESID 41 (Y): H 8.406 8.406 8.428 -0.022 RESID 42 (C): N 114.860 114.860 115.591 -0.731 RESID 42 (C): HA 5.867 5.867 5.107 0.760 RESID 42 (C): CA 52.180 52.180 56.105 -3.925 RESID 42 (C): CB 42.060 42.060 27.256 14.804 RESID 42 (C): H 8.263 8.263 7.748 0.515 RESID 43 (P): HA 4.110 4.110 4.402 -0.292 RESID 43 (P): C 178.696 178.696 178.035 0.661 RESID 43 (P): CA 65.933 65.933 65.643 0.290 RESID 43 (P): CB 30.667 30.667 32.438 -1.771 RESID 44 (V): N 119.320 119.320 119.268 0.052 RESID 44 (V): HA 3.950 3.950 3.845 0.105 RESID 44 (V): C 181.231 181.231 179.014 2.217 RESID 44 (V): CA 65.088 65.088 65.696 -0.608 RESID 44 (V): CB 31.012 31.012 31.681 -0.669 RESID 44 (V): H 7.765 7.765 7.684 0.081 RESID 45 (T): N 123.436 123.436 116.792 6.644 RESID 45 (T): HA 3.932 3.932 3.964 -0.032 RESID 45 (T): C 176.057 176.057 175.202 0.855 RESID 45 (T): CA 68.006 68.006 66.012 1.994 RESID 45 (T): CB 68.067 68.067 68.560 -0.493 RESID 45 (T): H 9.493 9.493 8.460 1.033 RESID 46 (C): N 111.562 111.562 117.188 -5.626 RESID 46 (C): HA 4.704 4.704 4.268 0.436 RESID 46 (C): C 174.893 174.893 175.114 -0.221 RESID 46 (C): CA 51.191 51.191 58.504 -7.313 RESID 46 (C): CB 33.122 33.122 26.481 6.641 RESID 46 (C): H 8.217 8.217 7.576 0.641 RESID 47 (G): N 108.271 108.271 107.453 0.818 RESID 47 (G): C 175.247 175.247 174.826 0.421 RESID 47 (G): CA 46.221 46.221 45.376 0.845 RESID 47 (G): H 7.634 7.634 7.370 0.264 RESID 48 (F): N 119.119 119.119 117.230 1.889 RESID 48 (F): HA 4.711 4.711 4.766 -0.055 RESID 48 (F): C 175.748 175.748 175.608 0.140 RESID 48 (F): CA 55.736 55.736 55.950 -0.214 RESID 48 (F): CB 37.919 37.919 39.848 -1.929 RESID 48 (F): H 8.782 8.782 8.419 0.363 RESID 49 (C): N 113.564 113.564 118.012 -4.448 RESID 49 (C): HA 4.809 4.809 4.575 0.234 RESID 49 (C): C 171.710 171.710 172.980 -1.270 RESID 49 (C): CA 53.634 53.634 58.136 -4.502 RESID 49 (C): CB 45.018 45.018 31.323 13.695 RESID 49 (C): H 7.766 7.766 7.769 -0.003 RESID 50 (E): N 121.996 121.996 121.566 0.430 RESID 50 (E): HA 4.783 4.783 4.853 -0.070 RESID 50 (E): CA 52.381 52.381 53.416 -1.035 RESID 50 (E): CB 30.194 30.194 29.787 0.407 RESID 50 (E): H 8.507 8.507 8.840 -0.333 N HA C CA CB H RESID 3 (I): -1.050 0.166 -1.065 -1.495 0.017 -0.263 RESID 4 (R): 4.904 0.193 -1.522 -2.065 1.177 0.165 RESID 5 (T): -0.512 0.094 -0.393 -1.214 1.253 0.789 RESID 6 (A): 2.210 -0.005 0.135 0.363 -0.102 1.013 RESID 7 (A): 0.057 -0.135 0.344 0.021 -0.575 0.878 RESID 8 (D): -4.468 -0.161 -0.086 -0.144 -0.777 -0.467 RESID 9 (M): 3.119 0.268 0.269 -1.207 1.395 0.086 RESID 10 (E): 2.427 0.079 0.868 -0.685 -0.235 -0.055 RESID 11 (H): 1.639 -0.171 -1.328 -0.983 -1.306 0.667 RESID 12 (C): 0.867 -0.356 -0.887 -2.518 10.977 -0.033 RESID 13 (A): 3.891 -0.186 -0.398 0.305 0.024 -0.548 RESID 14 (D): 0.791 0.355 0.892 -0.415 -0.295 0.105 RESID 15 (E): 1.992 0.092 0.794 -0.333 -0.559 0.902 RESID 16 (K): 3.361 -0.017 0.757 -0.199 -0.220 0.116 RESID 17 (N): -0.899 -0.008 -0.625 -0.236 -0.625 0.690 RESID 18 (F): 2.272 -0.291 0.414 0.443 -0.043 0.540 RESID 19 (D): -0.929 0.166 -0.042 -1.872 -0.947 -0.164 RESID 20 (C): 2.691 0.272 0.466 -4.070 11.782 0.219 RESID 21 (R): 0.497 -0.090 0.743 0.015 -0.828 0.184 RESID 22 (R): 3.128 -0.221 -0.185 -0.669 -0.070 -0.642 RESID 23 (S): 0.157 0.158 -0.492 1.158 0.421 -0.753 RESID 24 (L): -0.926 0.030 2.914 -0.113 -0.432 -0.141 RESID 25 (R): 1.554 -0.022 -0.207 -0.191 0.171 -0.233 RESID 26 (N): 0.046 -0.047 0.101 -0.026 0.681 0.370 RESID 27 (G): -0.583 ----- 1.559 0.084 ----- -0.241 RESID 28 (D): -0.676 -0.132 -0.022 0.520 0.253 -0.317 RESID 29 (C): -1.281 -0.263 -1.136 -5.045 6.985 -0.265 RESID 30 (D): -2.414 0.140 -0.873 -1.444 0.953 -0.628 RESID 31 (N): -0.383 -0.036 0.612 -0.842 -0.098 -0.573 RESID 32 (D): 1.692 -0.035 0.768 0.354 -0.291 0.267 RESID 33 (D): -0.722 0.027 -0.010 0.093 -0.296 0.233 RESID 34 (K): -0.819 0.229 -1.927 -1.775 0.195 0.053 RESID 35 (L): -1.023 -0.011 1.431 -0.171 0.626 -1.076 RESID 36 (L): 0.326 0.070 1.632 -0.637 -1.256 0.167 RESID 37 (E): 1.115 -0.010 -0.052 -0.370 0.231 -0.125 RESID 38 (M): -0.252 0.162 -0.144 -0.589 3.098 0.399 RESID 39 (G): 0.220 ----- -1.592 -0.575 ----- -0.064 RESID 40 (Y): -2.917 0.098 0.914 -1.180 -0.606 -0.336 RESID 41 (Y): -0.362 -0.075 1.347 -1.181 0.950 -0.022 RESID 42 (C): -0.731 0.760 ----- -3.925 14.804 0.515 RESID 43 (P): ----- -0.292 0.661 0.290 -1.771 ----- RESID 44 (V): 0.052 0.105 2.217 -0.608 -0.669 0.081 RESID 45 (T): 6.644 -0.032 0.855 1.994 -0.493 1.033 RESID 46 (C): -5.626 0.436 -0.221 -7.313 6.641 0.641 RESID 47 (G): 0.818 ----- 0.421 0.845 ----- 0.264 RESID 48 (F): 1.889 -0.055 0.140 -0.214 -1.929 0.363 RESID 49 (C): -4.448 0.234 -1.270 -4.502 13.695 -0.003 RESID 50 (E): 0.430 -0.070 ----- -1.035 0.407 -0.333 DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 48 Average Difference: -0.378 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 52 Average Difference: -0.051 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 47 Average Difference: -0.102 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 49 Average Difference: 0.877 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 4.150 ppm Count: 46 Average Difference: -1.339 +/- 3.971 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 48 Average Difference: -0.082 +/- 0.482 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.493 -0.654 RESID 2 (D): HA 4.685 4.685 4.730 -0.045 RESID 2 (D): C 175.735 175.735 176.698 -0.963 RESID 2 (D): CA 53.965 53.965 53.859 0.106 RESID 2 (D): CB 41.031 41.031 41.499 -0.468 RESID 2 (D): H 8.735 8.735 8.342 0.393 RESID 3 (I): N 121.374 121.374 123.110 -1.736 RESID 3 (I): HA 4.109 4.109 3.915 0.194 RESID 3 (I): C 176.131 176.131 177.035 -0.904 RESID 3 (I): CA 60.961 60.961 62.501 -1.540 RESID 3 (I): CB 38.238 38.238 37.997 0.241 RESID 3 (I): H 8.204 8.204 8.305 -0.101 RESID 4 (R): N 124.665 124.665 119.994 4.671 RESID 4 (R): HA 4.361 4.361 4.301 0.060 RESID 4 (R): C 176.279 176.279 178.187 -1.908 RESID 4 (R): CA 55.740 55.740 57.113 -1.373 RESID 4 (R): CB 30.577 30.577 28.814 1.763 RESID 4 (R): H 8.378 8.378 8.226 0.152 RESID 5 (T): N 114.675 114.675 115.485 -0.810 RESID 5 (T): HA 4.340 4.340 4.324 0.016 RESID 5 (T): C 174.362 174.362 174.840 -0.478 RESID 5 (T): CA 61.127 61.127 63.464 -2.337 RESID 5 (T): CB 69.840 69.840 68.573 1.267 RESID 5 (T): H 8.200 8.200 7.481 0.719 RESID 6 (A): N 125.610 125.610 124.056 1.554 RESID 6 (A): HA 4.249 4.249 4.384 -0.135 RESID 6 (A): C 177.708 177.708 177.127 0.581 RESID 6 (A): CA 52.596 52.596 52.003 0.593 RESID 6 (A): CB 18.902 18.902 18.880 0.023 RESID 6 (A): H 8.308 8.308 7.350 0.958 RESID 7 (A): N 122.285 122.285 121.909 0.376 RESID 7 (A): HA 4.214 4.214 4.222 -0.008 RESID 7 (A): C 177.679 177.679 176.603 1.076 RESID 7 (A): CA 52.554 52.554 53.121 -0.567 RESID 7 (A): CB 18.895 18.895 19.496 -0.601 RESID 7 (A): H 8.158 8.158 7.298 0.860 RESID 8 (D): N 118.260 118.260 122.402 -4.142 RESID 8 (D): HA 4.565 4.565 4.594 -0.029 RESID 8 (D): C 176.337 176.337 176.221 0.116 RESID 8 (D): CA 53.840 53.840 54.351 -0.511 RESID 8 (D): CB 40.532 40.532 41.930 -1.398 RESID 8 (D): H 8.143 8.143 8.492 -0.349 RESID 9 (M): N 120.030 120.030 116.281 3.749 RESID 9 (M): HA 4.394 4.394 4.113 0.281 RESID 9 (M): C 176.396 176.396 176.461 -0.065 RESID 9 (M): CA 55.336 55.336 55.941 -0.605 RESID 9 (M): CB 32.471 32.471 30.150 2.321 RESID 9 (M): H 8.141 8.141 8.293 -0.152 RESID 10 (E): N 120.623 120.623 119.329 1.294 RESID 10 (E): HA 4.154 4.154 4.082 0.072 RESID 10 (E): C 176.190 176.190 175.338 0.852 RESID 10 (E): CA 56.674 56.674 57.024 -0.350 RESID 10 (E): CB 29.607 29.607 30.065 -0.458 RESID 10 (E): H 8.292 8.292 8.330 -0.038 RESID 11 (H): N 117.798 117.798 118.006 -0.208 RESID 11 (H): HA 4.674 4.674 4.786 -0.112 RESID 11 (H): C 173.434 173.434 174.815 -1.381 RESID 11 (H): CA 54.260 54.260 55.705 -1.445 RESID 11 (H): CB 28.816 28.816 30.030 -1.214 RESID 11 (H): H 8.230 8.230 7.771 0.459 RESID 12 (C): N 123.037 123.037 122.645 0.392 RESID 12 (C): HA 4.480 4.480 4.822 -0.342 RESID 12 (C): C 171.960 171.960 173.366 -1.406 RESID 12 (C): CA 55.284 55.284 58.044 -2.760 RESID 12 (C): CB 41.280 41.280 29.906 11.374 RESID 12 (C): H 8.568 8.568 8.693 -0.125 RESID 13 (A): N 126.606 126.606 123.099 3.507 RESID 13 (A): HA 4.423 4.423 4.548 -0.125 RESID 13 (A): C 175.866 175.866 176.041 -0.175 RESID 13 (A): CA 51.636 51.636 51.273 0.363 RESID 13 (A): CB 21.355 21.355 21.119 0.236 RESID 13 (A): H 7.778 7.778 8.155 -0.377 RESID 14 (D): N 121.969 121.969 121.083 0.886 RESID 14 (D): HA 4.923 4.923 4.613 0.310 RESID 14 (D): C 177.310 177.310 176.473 0.837 RESID 14 (D): CA 53.827 53.827 54.117 -0.291 RESID 14 (D): CB 40.869 40.869 41.158 -0.289 RESID 14 (D): H 8.604 8.604 8.492 0.112 RESID 15 (E): N 125.948 125.948 124.048 1.900 RESID 15 (E): HA 4.314 4.314 4.229 0.085 RESID 15 (E): C 177.531 177.531 176.702 0.829 RESID 15 (E): CA 56.341 56.341 56.757 -0.416 RESID 15 (E): CB 29.836 29.836 30.410 -0.574 RESID 15 (E): H 9.520 9.520 8.694 0.826 RESID 16 (K): N 126.434 126.434 122.605 3.829 RESID 16 (K): HA 4.167 4.167 4.233 -0.066 RESID 16 (K): C 177.399 177.399 176.505 0.894 RESID 16 (K): CA 58.312 58.312 58.207 0.105 RESID 16 (K): CB 32.303 32.303 32.586 -0.283 RESID 16 (K): H 8.591 8.591 8.495 0.096 RESID 17 (N): N 115.939 115.939 117.185 -1.246 RESID 17 (N): HA 4.742 4.742 4.752 -0.010 RESID 17 (N): C 173.861 173.861 174.547 -0.686 RESID 17 (N): CA 53.245 53.245 53.504 -0.259 RESID 17 (N): CB 37.964 37.964 38.746 -0.782 RESID 17 (N): H 9.019 9.019 8.155 0.864 RESID 18 (F): N 122.971 122.971 119.924 3.047 RESID 18 (F): HA 4.249 4.249 4.503 -0.254 RESID 18 (F): C 174.716 174.716 174.382 0.334 RESID 18 (F): CA 57.809 57.809 57.255 0.554 RESID 18 (F): CB 41.528 41.528 41.737 -0.209 RESID 18 (F): H 7.851 7.851 7.633 0.218 RESID 19 (D): N 126.991 126.991 127.556 -0.565 RESID 19 (D): HA 4.882 4.882 4.673 0.209 RESID 19 (D): C 176.264 176.264 176.129 0.135 RESID 19 (D): CA 51.600 51.600 53.612 -2.012 RESID 19 (D): CB 38.276 38.276 39.126 -0.850 RESID 19 (D): H 8.001 8.001 8.045 -0.044 RESID 20 (C): N 125.111 125.111 122.215 2.896 RESID 20 (C): HA 4.764 4.764 4.495 0.269 RESID 20 (C): C 176.853 176.853 176.444 0.409 RESID 20 (C): CA 57.204 57.204 61.117 -3.913 RESID 20 (C): CB 38.893 38.893 27.137 11.756 RESID 20 (C): H 8.487 8.487 8.283 0.204 RESID 21 (R): N 121.691 121.691 120.999 0.692 RESID 21 (R): HA 3.963 3.963 4.074 -0.112 RESID 21 (R): C 178.814 178.814 178.061 0.753 RESID 21 (R): CA 59.324 59.324 59.303 0.021 RESID 21 (R): CB 28.789 28.789 29.625 -0.836 RESID 21 (R): H 8.632 8.632 8.421 0.211 RESID 22 (R): N 121.608 121.608 118.406 3.202 RESID 22 (R): HA 3.854 3.854 4.057 -0.203 RESID 22 (R): C 178.224 178.224 178.311 -0.087 RESID 22 (R): CA 58.746 58.746 59.458 -0.712 RESID 22 (R): CB 29.730 29.730 29.745 -0.015 RESID 22 (R): H 7.715 7.715 8.392 -0.677 RESID 23 (S): N 116.868 116.868 116.338 0.530 RESID 23 (S): HA 4.343 4.343 4.243 0.100 RESID 23 (S): C 176.057 176.057 176.542 -0.485 RESID 23 (S): CA 63.704 63.704 62.593 1.111 RESID 23 (S): CB 63.778 63.778 63.176 0.602 RESID 23 (S): H 7.396 7.396 8.180 -0.784 RESID 24 (L): N 122.517 122.517 123.639 -1.122 RESID 24 (L): HA 4.217 4.217 4.222 -0.005 RESID 24 (L): C 181.511 181.511 178.699 2.812 RESID 24 (L): CA 57.641 57.641 57.663 -0.022 RESID 24 (L): CB 41.548 41.548 41.921 -0.373 RESID 24 (L): H 8.359 8.359 8.453 -0.094 RESID 25 (R): N 120.439 120.439 119.047 1.392 RESID 25 (R): HA 4.043 4.043 4.047 -0.004 RESID 25 (R): C 177.458 177.458 177.770 -0.312 RESID 25 (R): CA 58.463 58.463 58.716 -0.253 RESID 25 (R): CB 29.743 29.743 29.549 0.194 RESID 25 (R): H 8.055 8.055 8.366 -0.311 RESID 26 (N): N 116.132 116.132 116.731 -0.599 RESID 26 (N): HA 4.699 4.699 4.727 -0.028 RESID 26 (N): C 175.704 175.704 175.906 -0.202 RESID 26 (N): CA 52.841 52.841 53.140 -0.299 RESID 26 (N): CB 38.803 38.803 38.311 0.492 RESID 26 (N): H 8.145 8.145 7.814 0.331 RESID 27 (G): N 106.366 106.366 107.559 -1.193 RESID 27 (G): C 177.045 177.045 175.608 1.437 RESID 27 (G): CA 45.643 45.643 45.346 0.297 RESID 27 (G): H 7.682 7.682 8.025 -0.343 RESID 28 (D): N 120.906 120.906 122.242 -1.336 RESID 28 (D): HA 4.346 4.346 4.509 -0.163 RESID 28 (D): C 177.885 177.885 178.273 -0.388 RESID 28 (D): CA 57.373 57.373 57.302 0.071 RESID 28 (D): CB 41.212 41.212 40.990 0.222 RESID 28 (D): H 8.422 8.422 8.865 -0.443 RESID 29 (C): N 112.883 112.883 114.368 -1.485 RESID 29 (C): HA 4.223 4.223 4.479 -0.256 RESID 29 (C): C 174.539 174.539 175.870 -1.331 RESID 29 (C): CA 54.702 54.702 59.948 -5.246 RESID 29 (C): CB 33.480 33.480 26.410 7.069 RESID 29 (C): H 8.230 8.230 8.481 -0.251 RESID 30 (D): N 115.191 115.191 118.428 -3.237 RESID 30 (D): HA 4.905 4.905 4.693 0.212 RESID 30 (D): C 174.245 174.245 175.062 -0.817 RESID 30 (D): CA 52.794 52.794 54.324 -1.530 RESID 30 (D): CB 42.028 42.028 41.703 0.325 RESID 30 (D): H 7.303 7.303 8.027 -0.724 RESID 31 (N): N 119.001 119.001 118.720 0.281 RESID 31 (N): HA 4.826 4.826 4.818 0.008 RESID 31 (N): C 176.706 176.706 176.322 0.384 RESID 31 (N): CA 51.456 51.456 52.370 -0.914 RESID 31 (N): CB 39.474 39.474 39.226 0.248 RESID 31 (N): H 7.137 7.137 7.655 -0.518 RESID 32 (D): N 128.541 128.541 127.452 1.089 RESID 32 (D): HA 4.350 4.350 4.333 0.017 RESID 32 (D): C 177.752 177.752 177.062 0.690 RESID 32 (D): CA 57.559 57.559 57.380 0.179 RESID 32 (D): CB 40.323 40.323 40.673 -0.350 RESID 32 (D): H 9.301 9.301 8.986 0.315 RESID 33 (D): N 117.374 117.374 118.102 -0.728 RESID 33 (D): HA 4.591 4.591 4.489 0.102 RESID 33 (D): C 177.369 177.369 177.278 0.091 RESID 33 (D): CA 56.029 56.029 56.225 -0.196 RESID 33 (D): CB 40.487 40.487 41.303 -0.816 RESID 33 (D): H 8.350 8.350 8.102 0.248 RESID 34 (K): N 116.891 116.891 117.131 -0.240 RESID 34 (K): HA 4.817 4.817 4.525 0.292 RESID 34 (K): C 175.969 175.969 177.827 -1.858 RESID 34 (K): CA 54.197 54.197 55.900 -1.703 RESID 34 (K): CB 33.697 33.697 33.100 0.597 RESID 34 (K): H 7.923 7.923 7.869 0.054 RESID 35 (L): N 121.373 121.373 122.494 -1.121 RESID 35 (L): HA 4.120 4.120 4.110 0.010 RESID 35 (L): C 179.683 179.683 178.225 1.458 RESID 35 (L): CA 58.767 58.767 58.929 -0.162 RESID 35 (L): CB 42.354 42.354 41.705 0.650 RESID 35 (L): H 7.205 7.205 8.218 -1.013 RESID 36 (L): N 119.471 119.471 119.178 0.293 RESID 36 (L): HA 4.025 4.025 3.920 0.105 RESID 36 (L): C 179.890 179.890 178.284 1.606 RESID 36 (L): CA 57.683 57.683 58.338 -0.655 RESID 36 (L): CB 40.586 40.586 41.827 -1.241 RESID 36 (L): H 8.348 8.348 8.132 0.216 RESID 37 (E): N 120.392 120.392 119.276 1.116 RESID 37 (E): HA 4.061 4.061 4.061 -0.000 RESID 37 (E): C 179.035 179.035 179.098 -0.063 RESID 37 (E): CA 59.318 59.318 59.716 -0.398 RESID 37 (E): CB 29.679 29.679 29.407 0.272 RESID 37 (E): H 8.097 8.097 8.208 -0.111 RESID 38 (M): N 118.342 118.342 118.698 -0.356 RESID 38 (M): HA 4.445 4.445 4.388 0.057 RESID 38 (M): C 179.256 179.256 179.501 -0.245 RESID 38 (M): CA 56.610 56.610 57.248 -0.638 RESID 38 (M): CB 34.840 34.840 31.790 3.050 RESID 38 (M): H 9.155 9.155 8.687 0.468 RESID 39 (G): N 106.622 106.622 106.688 -0.066 RESID 39 (G): C 173.758 173.758 175.360 -1.602 RESID 39 (G): CA 46.432 46.432 47.169 -0.737 RESID 39 (G): H 8.440 8.440 8.610 -0.170 RESID 40 (Y): N 118.149 118.149 120.999 -2.850 RESID 40 (Y): HA 4.346 4.346 4.254 0.092 RESID 40 (Y): C 177.030 177.030 176.154 0.876 RESID 40 (Y): CA 59.352 59.352 60.541 -1.189 RESID 40 (Y): CB 38.824 38.824 39.466 -0.642 RESID 40 (Y): H 7.273 7.273 7.607 -0.334 RESID 41 (Y): N 114.236 114.236 114.262 -0.026 RESID 41 (Y): HA 4.264 4.264 4.401 -0.137 RESID 41 (Y): C 176.735 176.735 175.443 1.292 RESID 41 (Y): CA 60.472 60.472 61.638 -1.166 RESID 41 (Y): CB 40.328 40.328 39.559 0.769 RESID 41 (Y): H 8.406 8.406 8.503 -0.097 RESID 42 (C): N 114.860 114.860 115.604 -0.744 RESID 42 (C): HA 5.867 5.867 4.972 0.895 RESID 42 (C): CA 52.180 52.180 56.446 -4.266 RESID 42 (C): CB 42.060 42.060 26.927 15.133 RESID 42 (C): H 8.263 8.263 8.057 0.206 RESID 43 (P): HA 4.110 4.110 4.426 -0.316 RESID 43 (P): C 178.696 178.696 177.899 0.797 RESID 43 (P): CA 65.933 65.933 65.673 0.260 RESID 43 (P): CB 30.667 30.667 32.284 -1.617 RESID 44 (V): N 119.320 119.320 118.530 0.790 RESID 44 (V): HA 3.950 3.950 3.955 -0.005 RESID 44 (V): C 181.231 181.231 179.003 2.228 RESID 44 (V): CA 65.088 65.088 65.423 -0.335 RESID 44 (V): CB 31.012 31.012 31.021 -0.009 RESID 44 (V): H 7.765 7.765 7.745 0.020 RESID 45 (T): N 123.436 123.436 117.608 5.828 RESID 45 (T): HA 3.932 3.932 4.030 -0.098 RESID 45 (T): C 176.057 176.057 175.655 0.402 RESID 45 (T): CA 68.006 68.006 65.926 2.080 RESID 45 (T): CB 68.067 68.067 68.237 -0.170 RESID 45 (T): H 9.493 9.493 8.584 0.909 RESID 46 (C): N 111.562 111.562 117.198 -5.636 RESID 46 (C): HA 4.704 4.704 4.281 0.423 RESID 46 (C): C 174.893 174.893 175.122 -0.229 RESID 46 (C): CA 51.191 51.191 58.533 -7.342 RESID 46 (C): CB 33.122 33.122 26.712 6.410 RESID 46 (C): H 8.217 8.217 7.611 0.606 RESID 47 (G): N 108.271 108.271 107.332 0.939 RESID 47 (G): C 175.247 175.247 174.730 0.517 RESID 47 (G): CA 46.221 46.221 45.269 0.952 RESID 47 (G): H 7.634 7.634 7.438 0.196 RESID 48 (F): N 119.119 119.119 116.970 2.149 RESID 48 (F): HA 4.711 4.711 4.787 -0.076 RESID 48 (F): C 175.748 175.748 176.293 -0.545 RESID 48 (F): CA 55.736 55.736 57.147 -1.411 RESID 48 (F): CB 37.919 37.919 39.988 -2.069 RESID 48 (F): H 8.782 8.782 8.531 0.251 RESID 49 (C): N 113.564 113.564 117.586 -4.022 RESID 49 (C): HA 4.809 4.809 4.589 0.220 RESID 49 (C): C 171.710 171.710 172.988 -1.278 RESID 49 (C): CA 53.634 53.634 58.045 -4.411 RESID 49 (C): CB 45.018 45.018 31.241 13.777 RESID 49 (C): H 7.766 7.766 7.838 -0.072 RESID 50 (E): N 121.996 121.996 121.628 0.368 RESID 50 (E): HA 4.783 4.783 4.877 -0.094 RESID 50 (E): CA 52.381 52.381 53.814 -1.433 RESID 50 (E): CB 30.194 30.194 30.755 -0.561 RESID 50 (E): H 8.507 8.507 8.900 -0.393 N HA C CA CB H RESID 3 (I): -1.736 0.194 -0.904 -1.540 0.241 -0.101 RESID 4 (R): 4.671 0.060 -1.908 -1.373 1.763 0.152 RESID 5 (T): -0.810 0.016 -0.478 -2.337 1.267 0.719 RESID 6 (A): 1.554 -0.135 0.581 0.593 0.023 0.958 RESID 7 (A): 0.376 -0.008 1.076 -0.567 -0.601 0.860 RESID 8 (D): -4.142 -0.029 0.116 -0.511 -1.398 -0.349 RESID 9 (M): 3.749 0.281 -0.065 -0.605 2.321 -0.152 RESID 10 (E): 1.294 0.072 0.852 -0.350 -0.458 -0.038 RESID 11 (H): -0.208 -0.112 -1.381 -1.445 -1.214 0.459 RESID 12 (C): 0.392 -0.342 -1.406 -2.760 11.374 -0.125 RESID 13 (A): 3.507 -0.125 -0.175 0.363 0.236 -0.377 RESID 14 (D): 0.886 0.310 0.837 -0.291 -0.289 0.112 RESID 15 (E): 1.900 0.085 0.829 -0.416 -0.574 0.826 RESID 16 (K): 3.829 -0.066 0.894 0.105 -0.283 0.096 RESID 17 (N): -1.246 -0.010 -0.686 -0.259 -0.782 0.864 RESID 18 (F): 3.047 -0.254 0.334 0.554 -0.209 0.218 RESID 19 (D): -0.565 0.209 0.135 -2.012 -0.850 -0.044 RESID 20 (C): 2.896 0.269 0.409 -3.913 11.756 0.204 RESID 21 (R): 0.692 -0.112 0.753 0.021 -0.836 0.211 RESID 22 (R): 3.202 -0.203 -0.087 -0.712 -0.015 -0.677 RESID 23 (S): 0.530 0.100 -0.485 1.111 0.602 -0.784 RESID 24 (L): -1.122 -0.005 2.812 -0.022 -0.373 -0.094 RESID 25 (R): 1.392 -0.004 -0.312 -0.253 0.194 -0.311 RESID 26 (N): -0.599 -0.028 -0.202 -0.299 0.492 0.331 RESID 27 (G): -1.193 ----- 1.437 0.297 ----- -0.343 RESID 28 (D): -1.336 -0.163 -0.388 0.071 0.222 -0.443 RESID 29 (C): -1.485 -0.256 -1.331 -5.246 7.069 -0.251 RESID 30 (D): -3.237 0.212 -0.817 -1.530 0.325 -0.724 RESID 31 (N): 0.281 0.008 0.384 -0.914 0.248 -0.518 RESID 32 (D): 1.089 0.017 0.690 0.179 -0.350 0.315 RESID 33 (D): -0.728 0.102 0.091 -0.196 -0.816 0.248 RESID 34 (K): -0.240 0.292 -1.858 -1.703 0.597 0.054 RESID 35 (L): -1.121 0.010 1.458 -0.162 0.650 -1.013 RESID 36 (L): 0.293 0.105 1.606 -0.655 -1.241 0.216 RESID 37 (E): 1.116 -0.000 -0.063 -0.398 0.272 -0.111 RESID 38 (M): -0.356 0.057 -0.245 -0.638 3.050 0.468 RESID 39 (G): -0.066 ----- -1.602 -0.737 ----- -0.170 RESID 40 (Y): -2.850 0.092 0.876 -1.189 -0.642 -0.334 RESID 41 (Y): -0.026 -0.137 1.292 -1.166 0.769 -0.097 RESID 42 (C): -0.744 0.895 ----- -4.266 15.133 0.206 RESID 43 (P): ----- -0.316 0.797 0.260 -1.617 ----- RESID 44 (V): 0.790 -0.005 2.228 -0.335 -0.009 0.020 RESID 45 (T): 5.828 -0.098 0.402 2.080 -0.170 0.909 RESID 46 (C): -5.636 0.423 -0.229 -7.342 6.410 0.606 RESID 47 (G): 0.939 ----- 0.517 0.952 ----- 0.196 RESID 48 (F): 2.149 -0.076 -0.545 -1.411 -2.069 0.251 RESID 49 (C): -4.022 0.220 -1.278 -4.411 13.777 -0.072 RESID 50 (E): 0.368 -0.094 ----- -1.433 -0.561 -0.393 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 48 Average Difference: -0.264 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 52 Average Difference: -0.056 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 47 Average Difference: -0.085 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.927 ppm Count: 49 Average Difference: 0.953 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 4.212 ppm Count: 46 Average Difference: -1.369 +/- 4.028 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 48 Average Difference: -0.049 +/- 0.459 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.618 -0.779 RESID 2 (D): HA 4.685 4.685 4.784 -0.099 RESID 2 (D): C 175.735 175.735 177.333 -1.598 RESID 2 (D): CA 53.965 53.965 53.773 0.192 RESID 2 (D): CB 41.031 41.031 41.467 -0.436 RESID 2 (D): H 8.735 8.735 8.353 0.382 RESID 3 (I): N 121.374 121.374 122.998 -1.624 RESID 3 (I): HA 4.109 4.109 3.898 0.211 RESID 3 (I): C 176.131 176.131 176.764 -0.633 RESID 3 (I): CA 60.961 60.961 62.560 -1.599 RESID 3 (I): CB 38.238 38.238 37.959 0.279 RESID 3 (I): H 8.204 8.204 8.423 -0.219 RESID 4 (R): N 124.665 124.665 119.764 4.901 RESID 4 (R): HA 4.361 4.361 4.198 0.163 RESID 4 (R): C 176.279 176.279 177.775 -1.496 RESID 4 (R): CA 55.740 55.740 57.564 -1.824 RESID 4 (R): CB 30.577 30.577 29.386 1.191 RESID 4 (R): H 8.378 8.378 8.155 0.223 RESID 5 (T): N 114.675 114.675 115.207 -0.532 RESID 5 (T): HA 4.340 4.340 4.221 0.119 RESID 5 (T): C 174.362 174.362 174.847 -0.485 RESID 5 (T): CA 61.127 61.127 62.693 -1.566 RESID 5 (T): CB 69.840 69.840 68.627 1.213 RESID 5 (T): H 8.200 8.200 7.439 0.761 RESID 6 (A): N 125.610 125.610 122.997 2.613 RESID 6 (A): HA 4.249 4.249 4.316 -0.067 RESID 6 (A): C 177.708 177.708 177.606 0.102 RESID 6 (A): CA 52.596 52.596 52.259 0.337 RESID 6 (A): CB 18.902 18.902 18.988 -0.086 RESID 6 (A): H 8.308 8.308 7.376 0.932 RESID 7 (A): N 122.285 122.285 122.514 -0.229 RESID 7 (A): HA 4.214 4.214 4.175 0.039 RESID 7 (A): C 177.679 177.679 176.658 1.021 RESID 7 (A): CA 52.554 52.554 52.596 -0.042 RESID 7 (A): CB 18.895 18.895 19.288 -0.393 RESID 7 (A): H 8.158 8.158 7.686 0.472 RESID 8 (D): N 118.260 118.260 123.644 -5.384 RESID 8 (D): HA 4.565 4.565 4.600 -0.035 RESID 8 (D): C 176.337 176.337 176.410 -0.073 RESID 8 (D): CA 53.840 53.840 53.578 0.262 RESID 8 (D): CB 40.532 40.532 41.486 -0.954 RESID 8 (D): H 8.143 8.143 8.480 -0.337 RESID 9 (M): N 120.030 120.030 116.405 3.625 RESID 9 (M): HA 4.394 4.394 4.123 0.271 RESID 9 (M): C 176.396 176.396 175.496 0.900 RESID 9 (M): CA 55.336 55.336 56.478 -1.142 RESID 9 (M): CB 32.471 32.471 31.160 1.312 RESID 9 (M): H 8.141 8.141 8.096 0.045 RESID 10 (E): N 120.623 120.623 117.532 3.091 RESID 10 (E): HA 4.154 4.154 4.039 0.115 RESID 10 (E): C 176.190 176.190 175.625 0.565 RESID 10 (E): CA 56.674 56.674 57.052 -0.378 RESID 10 (E): CB 29.607 29.607 29.836 -0.229 RESID 10 (E): H 8.292 8.292 8.355 -0.063 RESID 11 (H): N 117.798 117.798 117.697 0.101 RESID 11 (H): HA 4.674 4.674 4.682 -0.008 RESID 11 (H): C 173.434 173.434 174.461 -1.027 RESID 11 (H): CA 54.260 54.260 55.876 -1.616 RESID 11 (H): CB 28.816 28.816 30.378 -1.562 RESID 11 (H): H 8.230 8.230 7.795 0.435 RESID 12 (C): N 123.037 123.037 123.590 -0.553 RESID 12 (C): HA 4.480 4.480 4.733 -0.253 RESID 12 (C): C 171.960 171.960 172.976 -1.016 RESID 12 (C): CA 55.284 55.284 58.279 -2.995 RESID 12 (C): CB 41.280 41.280 29.977 11.303 RESID 12 (C): H 8.568 8.568 8.631 -0.063 RESID 13 (A): N 126.606 126.606 124.230 2.376 RESID 13 (A): HA 4.423 4.423 4.557 -0.134 RESID 13 (A): C 175.866 175.866 176.026 -0.160 RESID 13 (A): CA 51.636 51.636 51.093 0.543 RESID 13 (A): CB 21.355 21.355 21.323 0.032 RESID 13 (A): H 7.778 7.778 8.229 -0.451 RESID 14 (D): N 121.969 121.969 121.049 0.920 RESID 14 (D): HA 4.923 4.923 4.726 0.197 RESID 14 (D): C 177.310 177.310 176.504 0.806 RESID 14 (D): CA 53.827 53.827 54.035 -0.208 RESID 14 (D): CB 40.869 40.869 41.320 -0.451 RESID 14 (D): H 8.604 8.604 8.479 0.125 RESID 15 (E): N 125.948 125.948 123.210 2.738 RESID 15 (E): HA 4.314 4.314 4.233 0.081 RESID 15 (E): C 177.531 177.531 176.742 0.789 RESID 15 (E): CA 56.341 56.341 56.695 -0.354 RESID 15 (E): CB 29.836 29.836 30.386 -0.550 RESID 15 (E): H 9.520 9.520 8.839 0.681 RESID 16 (K): N 126.434 126.434 122.851 3.583 RESID 16 (K): HA 4.167 4.167 4.211 -0.044 RESID 16 (K): C 177.399 177.399 176.643 0.756 RESID 16 (K): CA 58.312 58.312 58.419 -0.107 RESID 16 (K): CB 32.303 32.303 32.559 -0.256 RESID 16 (K): H 8.591 8.591 8.487 0.104 RESID 17 (N): N 115.939 115.939 117.108 -1.169 RESID 17 (N): HA 4.742 4.742 4.760 -0.018 RESID 17 (N): C 173.861 173.861 174.555 -0.694 RESID 17 (N): CA 53.245 53.245 53.415 -0.170 RESID 17 (N): CB 37.964 37.964 38.706 -0.742 RESID 17 (N): H 9.019 9.019 8.178 0.841 RESID 18 (F): N 122.971 122.971 120.028 2.943 RESID 18 (F): HA 4.249 4.249 4.502 -0.253 RESID 18 (F): C 174.716 174.716 174.463 0.253 RESID 18 (F): CA 57.809 57.809 57.416 0.393 RESID 18 (F): CB 41.528 41.528 41.600 -0.072 RESID 18 (F): H 7.851 7.851 7.649 0.202 RESID 19 (D): N 126.991 126.991 127.741 -0.750 RESID 19 (D): HA 4.882 4.882 4.727 0.155 RESID 19 (D): C 176.264 176.264 176.242 0.022 RESID 19 (D): CA 51.600 51.600 53.559 -1.959 RESID 19 (D): CB 38.276 38.276 39.252 -0.976 RESID 19 (D): H 8.001 8.001 8.142 -0.141 RESID 20 (C): N 125.111 125.111 122.517 2.594 RESID 20 (C): HA 4.764 4.764 4.529 0.235 RESID 20 (C): C 176.853 176.853 176.462 0.391 RESID 20 (C): CA 57.204 57.204 61.156 -3.952 RESID 20 (C): CB 38.893 38.893 27.187 11.706 RESID 20 (C): H 8.487 8.487 8.300 0.187 RESID 21 (R): N 121.691 121.691 121.055 0.636 RESID 21 (R): HA 3.963 3.963 4.067 -0.104 RESID 21 (R): C 178.814 178.814 178.097 0.717 RESID 21 (R): CA 59.324 59.324 59.317 0.007 RESID 21 (R): CB 28.789 28.789 29.617 -0.828 RESID 21 (R): H 8.632 8.632 8.470 0.162 RESID 22 (R): N 121.608 121.608 118.320 3.288 RESID 22 (R): HA 3.854 3.854 4.080 -0.226 RESID 22 (R): C 178.224 178.224 178.340 -0.116 RESID 22 (R): CA 58.746 58.746 59.417 -0.671 RESID 22 (R): CB 29.730 29.730 29.793 -0.063 RESID 22 (R): H 7.715 7.715 8.370 -0.655 RESID 23 (S): N 116.868 116.868 116.626 0.242 RESID 23 (S): HA 4.343 4.343 4.225 0.118 RESID 23 (S): C 176.057 176.057 176.509 -0.452 RESID 23 (S): CA 63.704 63.704 62.680 1.024 RESID 23 (S): CB 63.778 63.778 63.402 0.376 RESID 23 (S): H 7.396 7.396 8.184 -0.788 RESID 24 (L): N 122.517 122.517 123.574 -1.057 RESID 24 (L): HA 4.217 4.217 4.237 -0.020 RESID 24 (L): C 181.511 181.511 178.636 2.875 RESID 24 (L): CA 57.641 57.641 57.688 -0.047 RESID 24 (L): CB 41.548 41.548 41.948 -0.400 RESID 24 (L): H 8.359 8.359 8.569 -0.210 RESID 25 (R): N 120.439 120.439 119.066 1.373 RESID 25 (R): HA 4.043 4.043 4.053 -0.010 RESID 25 (R): C 177.458 177.458 177.758 -0.300 RESID 25 (R): CA 58.463 58.463 58.709 -0.246 RESID 25 (R): CB 29.743 29.743 29.538 0.205 RESID 25 (R): H 8.055 8.055 8.258 -0.203 RESID 26 (N): N 116.132 116.132 115.847 0.285 RESID 26 (N): HA 4.699 4.699 4.729 -0.030 RESID 26 (N): C 175.704 175.704 175.539 0.165 RESID 26 (N): CA 52.841 52.841 53.251 -0.410 RESID 26 (N): CB 38.803 38.803 38.194 0.609 RESID 26 (N): H 8.145 8.145 7.767 0.378 RESID 27 (G): N 106.366 106.366 107.463 -1.097 RESID 27 (G): C 177.045 177.045 175.643 1.402 RESID 27 (G): CA 45.643 45.643 45.809 -0.166 RESID 27 (G): H 7.682 7.682 8.001 -0.319 RESID 28 (D): N 120.906 120.906 121.713 -0.807 RESID 28 (D): HA 4.346 4.346 4.457 -0.111 RESID 28 (D): C 177.885 177.885 177.959 -0.074 RESID 28 (D): CA 57.373 57.373 57.017 0.356 RESID 28 (D): CB 41.212 41.212 40.957 0.255 RESID 28 (D): H 8.422 8.422 8.817 -0.395 RESID 29 (C): N 112.883 112.883 114.541 -1.658 RESID 29 (C): HA 4.223 4.223 4.538 -0.315 RESID 29 (C): C 174.539 174.539 175.742 -1.203 RESID 29 (C): CA 54.702 54.702 59.917 -5.215 RESID 29 (C): CB 33.480 33.480 26.613 6.867 RESID 29 (C): H 8.230 8.230 8.512 -0.282 RESID 30 (D): N 115.191 115.191 117.486 -2.295 RESID 30 (D): HA 4.905 4.905 4.758 0.147 RESID 30 (D): C 174.245 174.245 175.100 -0.855 RESID 30 (D): CA 52.794 52.794 54.217 -1.423 RESID 30 (D): CB 42.028 42.028 40.960 1.068 RESID 30 (D): H 7.303 7.303 8.039 -0.736 RESID 31 (N): N 119.001 119.001 119.651 -0.650 RESID 31 (N): HA 4.826 4.826 4.831 -0.005 RESID 31 (N): C 176.706 176.706 175.361 1.345 RESID 31 (N): CA 51.456 51.456 52.407 -0.952 RESID 31 (N): CB 39.474 39.474 39.715 -0.241 RESID 31 (N): H 7.137 7.137 7.666 -0.529 RESID 32 (D): N 128.541 128.541 126.260 2.281 RESID 32 (D): HA 4.350 4.350 4.320 0.030 RESID 32 (D): C 177.752 177.752 177.191 0.561 RESID 32 (D): CA 57.559 57.559 57.248 0.311 RESID 32 (D): CB 40.323 40.323 40.684 -0.361 RESID 32 (D): H 9.301 9.301 8.930 0.371 RESID 33 (D): N 117.374 117.374 118.169 -0.795 RESID 33 (D): HA 4.591 4.591 4.501 0.090 RESID 33 (D): C 177.369 177.369 177.187 0.182 RESID 33 (D): CA 56.029 56.029 56.016 0.013 RESID 33 (D): CB 40.487 40.487 41.208 -0.721 RESID 33 (D): H 8.350 8.350 8.197 0.153 RESID 34 (K): N 116.891 116.891 117.495 -0.604 RESID 34 (K): HA 4.817 4.817 4.520 0.297 RESID 34 (K): C 175.969 175.969 177.992 -2.023 RESID 34 (K): CA 54.197 54.197 55.910 -1.713 RESID 34 (K): CB 33.697 33.697 33.100 0.597 RESID 34 (K): H 7.923 7.923 7.691 0.232 RESID 35 (L): N 121.373 121.373 122.444 -1.071 RESID 35 (L): HA 4.120 4.120 4.014 0.106 RESID 35 (L): C 179.683 179.683 178.184 1.499 RESID 35 (L): CA 58.767 58.767 58.761 0.005 RESID 35 (L): CB 42.354 42.354 41.721 0.633 RESID 35 (L): H 7.205 7.205 8.243 -1.038 RESID 36 (L): N 119.471 119.471 118.931 0.540 RESID 36 (L): HA 4.025 4.025 3.868 0.157 RESID 36 (L): C 179.890 179.890 178.230 1.660 RESID 36 (L): CA 57.683 57.683 58.145 -0.462 RESID 36 (L): CB 40.586 40.586 41.819 -1.233 RESID 36 (L): H 8.348 8.348 8.084 0.264 RESID 37 (E): N 120.392 120.392 119.307 1.085 RESID 37 (E): HA 4.061 4.061 4.067 -0.006 RESID 37 (E): C 179.035 179.035 179.057 -0.022 RESID 37 (E): CA 59.318 59.318 59.675 -0.357 RESID 37 (E): CB 29.679 29.679 29.426 0.253 RESID 37 (E): H 8.097 8.097 8.186 -0.089 RESID 38 (M): N 118.342 118.342 118.662 -0.320 RESID 38 (M): HA 4.445 4.445 4.381 0.064 RESID 38 (M): C 179.256 179.256 179.471 -0.215 RESID 38 (M): CA 56.610 56.610 57.282 -0.672 RESID 38 (M): CB 34.840 34.840 31.816 3.024 RESID 38 (M): H 9.155 9.155 8.578 0.577 RESID 39 (G): N 106.622 106.622 106.434 0.188 RESID 39 (G): C 173.758 173.758 175.326 -1.568 RESID 39 (G): CA 46.432 46.432 47.047 -0.615 RESID 39 (G): H 8.440 8.440 8.168 0.272 RESID 40 (Y): N 118.149 118.149 120.945 -2.796 RESID 40 (Y): HA 4.346 4.346 4.242 0.104 RESID 40 (Y): C 177.030 177.030 176.160 0.870 RESID 40 (Y): CA 59.352 59.352 60.493 -1.141 RESID 40 (Y): CB 38.824 38.824 39.454 -0.630 RESID 40 (Y): H 7.273 7.273 7.527 -0.254 RESID 41 (Y): N 114.236 114.236 114.288 -0.052 RESID 41 (Y): HA 4.264 4.264 4.357 -0.093 RESID 41 (Y): C 176.735 176.735 175.384 1.351 RESID 41 (Y): CA 60.472 60.472 61.643 -1.171 RESID 41 (Y): CB 40.328 40.328 39.372 0.956 RESID 41 (Y): H 8.406 8.406 8.519 -0.113 RESID 42 (C): N 114.860 114.860 115.687 -0.827 RESID 42 (C): HA 5.867 5.867 5.062 0.805 RESID 42 (C): CA 52.180 52.180 56.452 -4.272 RESID 42 (C): CB 42.060 42.060 26.921 15.139 RESID 42 (C): H 8.263 8.263 7.953 0.310 RESID 43 (P): HA 4.110 4.110 4.564 -0.454 RESID 43 (P): C 178.696 178.696 178.091 0.605 RESID 43 (P): CA 65.933 65.933 65.806 0.126 RESID 43 (P): CB 30.667 30.667 32.295 -1.628 RESID 44 (V): N 119.320 119.320 118.661 0.659 RESID 44 (V): HA 3.950 3.950 4.134 -0.184 RESID 44 (V): C 181.231 181.231 178.198 3.033 RESID 44 (V): CA 65.088 65.088 64.972 0.116 RESID 44 (V): CB 31.012 31.012 31.544 -0.532 RESID 44 (V): H 7.765 7.765 7.733 0.032 RESID 45 (T): N 123.436 123.436 116.051 7.385 RESID 45 (T): HA 3.932 3.932 3.980 -0.048 RESID 45 (T): C 176.057 176.057 175.581 0.476 RESID 45 (T): CA 68.006 68.006 66.037 1.969 RESID 45 (T): CB 68.067 68.067 68.767 -0.700 RESID 45 (T): H 9.493 9.493 8.513 0.980 RESID 46 (C): N 111.562 111.562 117.293 -5.731 RESID 46 (C): HA 4.704 4.704 4.334 0.370 RESID 46 (C): C 174.893 174.893 175.241 -0.348 RESID 46 (C): CA 51.191 51.191 58.832 -7.641 RESID 46 (C): CB 33.122 33.122 26.926 6.196 RESID 46 (C): H 8.217 8.217 7.727 0.490 RESID 47 (G): N 108.271 108.271 107.485 0.786 RESID 47 (G): C 175.247 175.247 174.504 0.743 RESID 47 (G): CA 46.221 46.221 45.176 1.044 RESID 47 (G): H 7.634 7.634 7.241 0.393 RESID 48 (F): N 119.119 119.119 117.122 1.997 RESID 48 (F): HA 4.711 4.711 4.783 -0.072 RESID 48 (F): C 175.748 175.748 176.226 -0.478 RESID 48 (F): CA 55.736 55.736 57.884 -2.148 RESID 48 (F): CB 37.919 37.919 40.257 -2.338 RESID 48 (F): H 8.782 8.782 8.455 0.327 RESID 49 (C): N 113.564 113.564 117.069 -3.505 RESID 49 (C): HA 4.809 4.809 4.852 -0.043 RESID 49 (C): C 171.710 171.710 173.153 -1.443 RESID 49 (C): CA 53.634 53.634 57.714 -4.080 RESID 49 (C): CB 45.018 45.018 30.498 14.520 RESID 49 (C): H 7.766 7.766 7.828 -0.062 RESID 50 (E): N 121.996 121.996 121.449 0.547 RESID 50 (E): HA 4.783 4.783 4.809 -0.026 RESID 50 (E): CA 52.381 52.381 54.163 -1.782 RESID 50 (E): CB 30.194 30.194 30.706 -0.512 RESID 50 (E): H 8.507 8.507 8.684 -0.177 N HA C CA CB H RESID 3 (I): -1.624 0.211 -0.633 -1.599 0.279 -0.219 RESID 4 (R): 4.901 0.163 -1.496 -1.824 1.191 0.223 RESID 5 (T): -0.532 0.119 -0.485 -1.566 1.213 0.761 RESID 6 (A): 2.613 -0.067 0.102 0.337 -0.086 0.932 RESID 7 (A): -0.229 0.039 1.021 -0.042 -0.393 0.472 RESID 8 (D): -5.384 -0.035 -0.073 0.262 -0.954 -0.337 RESID 9 (M): 3.625 0.271 0.900 -1.142 1.312 0.045 RESID 10 (E): 3.091 0.115 0.565 -0.378 -0.229 -0.063 RESID 11 (H): 0.101 -0.008 -1.027 -1.616 -1.562 0.435 RESID 12 (C): -0.553 -0.253 -1.016 -2.995 11.303 -0.063 RESID 13 (A): 2.376 -0.134 -0.160 0.543 0.032 -0.451 RESID 14 (D): 0.920 0.197 0.806 -0.208 -0.451 0.125 RESID 15 (E): 2.738 0.081 0.789 -0.354 -0.550 0.681 RESID 16 (K): 3.583 -0.044 0.756 -0.107 -0.256 0.104 RESID 17 (N): -1.169 -0.018 -0.694 -0.170 -0.742 0.841 RESID 18 (F): 2.943 -0.253 0.253 0.393 -0.072 0.202 RESID 19 (D): -0.750 0.155 0.022 -1.959 -0.976 -0.141 RESID 20 (C): 2.594 0.235 0.391 -3.952 11.706 0.187 RESID 21 (R): 0.636 -0.104 0.717 0.007 -0.828 0.162 RESID 22 (R): 3.288 -0.226 -0.116 -0.671 -0.063 -0.655 RESID 23 (S): 0.242 0.118 -0.452 1.024 0.376 -0.788 RESID 24 (L): -1.057 -0.020 2.875 -0.047 -0.400 -0.210 RESID 25 (R): 1.373 -0.010 -0.300 -0.246 0.205 -0.203 RESID 26 (N): 0.285 -0.030 0.165 -0.410 0.609 0.378 RESID 27 (G): -1.097 ----- 1.402 -0.166 ----- -0.319 RESID 28 (D): -0.807 -0.111 -0.074 0.356 0.255 -0.395 RESID 29 (C): -1.658 -0.315 -1.203 -5.215 6.867 -0.282 RESID 30 (D): -2.295 0.147 -0.855 -1.423 1.068 -0.736 RESID 31 (N): -0.650 -0.005 1.345 -0.952 -0.241 -0.529 RESID 32 (D): 2.281 0.030 0.561 0.311 -0.361 0.371 RESID 33 (D): -0.795 0.090 0.182 0.013 -0.721 0.153 RESID 34 (K): -0.604 0.297 -2.023 -1.713 0.597 0.232 RESID 35 (L): -1.071 0.106 1.499 0.005 0.633 -1.038 RESID 36 (L): 0.540 0.157 1.660 -0.462 -1.233 0.264 RESID 37 (E): 1.085 -0.006 -0.022 -0.357 0.253 -0.089 RESID 38 (M): -0.320 0.064 -0.215 -0.672 3.024 0.577 RESID 39 (G): 0.188 ----- -1.568 -0.615 ----- 0.272 RESID 40 (Y): -2.796 0.104 0.870 -1.141 -0.630 -0.254 RESID 41 (Y): -0.052 -0.093 1.351 -1.171 0.956 -0.113 RESID 42 (C): -0.827 0.805 ----- -4.272 15.139 0.310 RESID 43 (P): ----- -0.454 0.605 0.126 -1.628 ----- RESID 44 (V): 0.659 -0.184 3.033 0.116 -0.532 0.032 RESID 45 (T): 7.385 -0.048 0.476 1.969 -0.700 0.980 RESID 46 (C): -5.731 0.370 -0.348 -7.641 6.196 0.490 RESID 47 (G): 0.786 ----- 0.743 1.044 ----- 0.393 RESID 48 (F): 1.997 -0.072 -0.478 -2.148 -2.338 0.327 RESID 49 (C): -3.505 -0.043 -1.443 -4.080 14.520 -0.062 RESID 50 (E): 0.547 -0.026 ----- -1.782 -0.512 -0.177 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 48 Average Difference: -0.344 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 52 Average Difference: -0.054 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 47 Average Difference: -0.145 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 49 Average Difference: 0.947 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 4.238 ppm Count: 46 Average Difference: -1.323 +/- 4.071 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 48 Average Difference: -0.067 +/- 0.448 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 123.964 -2.125 RESID 2 (D): HA 4.685 4.685 4.768 -0.083 RESID 2 (D): C 175.735 175.735 177.610 -1.875 RESID 2 (D): CA 53.965 53.965 53.600 0.365 RESID 2 (D): CB 41.031 41.031 42.245 -1.214 RESID 2 (D): H 8.735 8.735 8.539 0.196 RESID 3 (I): N 121.374 121.374 123.137 -1.763 RESID 3 (I): HA 4.109 4.109 3.930 0.179 RESID 3 (I): C 176.131 176.131 177.166 -1.035 RESID 3 (I): CA 60.961 60.961 62.529 -1.568 RESID 3 (I): CB 38.238 38.238 38.056 0.182 RESID 3 (I): H 8.204 8.204 8.329 -0.125 RESID 4 (R): N 124.665 124.665 119.669 4.996 RESID 4 (R): HA 4.361 4.361 4.210 0.151 RESID 4 (R): C 176.279 176.279 177.902 -1.623 RESID 4 (R): CA 55.740 55.740 57.769 -2.029 RESID 4 (R): CB 30.577 30.577 29.369 1.208 RESID 4 (R): H 8.378 8.378 8.284 0.094 RESID 5 (T): N 114.675 114.675 114.936 -0.261 RESID 5 (T): HA 4.340 4.340 4.295 0.045 RESID 5 (T): C 174.362 174.362 174.958 -0.596 RESID 5 (T): CA 61.127 61.127 63.242 -2.115 RESID 5 (T): CB 69.840 69.840 68.557 1.283 RESID 5 (T): H 8.200 8.200 7.544 0.656 RESID 6 (A): N 125.610 125.610 123.526 2.084 RESID 6 (A): HA 4.249 4.249 4.318 -0.069 RESID 6 (A): C 177.708 177.708 176.675 1.033 RESID 6 (A): CA 52.596 52.596 52.034 0.562 RESID 6 (A): CB 18.902 18.902 18.944 -0.042 RESID 6 (A): H 8.308 8.308 7.401 0.907 RESID 7 (A): N 122.285 122.285 120.585 1.700 RESID 7 (A): HA 4.214 4.214 4.059 0.154 RESID 7 (A): C 177.679 177.679 176.970 0.709 RESID 7 (A): CA 52.554 52.554 52.707 -0.153 RESID 7 (A): CB 18.895 18.895 18.372 0.523 RESID 7 (A): H 8.158 8.158 7.367 0.791 RESID 8 (D): N 118.260 118.260 124.727 -6.467 RESID 8 (D): HA 4.565 4.565 4.581 -0.016 RESID 8 (D): C 176.337 176.337 176.759 -0.422 RESID 8 (D): CA 53.840 53.840 53.736 0.104 RESID 8 (D): CB 40.532 40.532 41.126 -0.594 RESID 8 (D): H 8.143 8.143 8.482 -0.339 RESID 9 (M): N 120.030 120.030 116.474 3.556 RESID 9 (M): HA 4.394 4.394 4.111 0.283 RESID 9 (M): C 176.396 176.396 176.099 0.297 RESID 9 (M): CA 55.336 55.336 56.441 -1.105 RESID 9 (M): CB 32.471 32.471 31.013 1.458 RESID 9 (M): H 8.141 8.141 8.074 0.067 RESID 10 (E): N 120.623 120.623 119.195 1.428 RESID 10 (E): HA 4.154 4.154 4.123 0.031 RESID 10 (E): C 176.190 176.190 176.044 0.146 RESID 10 (E): CA 56.674 56.674 58.031 -1.357 RESID 10 (E): CB 29.607 29.607 29.759 -0.152 RESID 10 (E): H 8.292 8.292 8.396 -0.104 RESID 11 (H): N 117.798 117.798 117.186 0.612 RESID 11 (H): HA 4.674 4.674 4.668 0.006 RESID 11 (H): C 173.434 173.434 174.604 -1.170 RESID 11 (H): CA 54.260 54.260 55.928 -1.668 RESID 11 (H): CB 28.816 28.816 30.063 -1.247 RESID 11 (H): H 8.230 8.230 7.766 0.464 RESID 12 (C): N 123.037 123.037 123.287 -0.250 RESID 12 (C): HA 4.480 4.480 4.724 -0.244 RESID 12 (C): C 171.960 171.960 173.161 -1.201 RESID 12 (C): CA 55.284 55.284 58.506 -3.222 RESID 12 (C): CB 41.280 41.280 29.017 12.263 RESID 12 (C): H 8.568 8.568 8.372 0.196 RESID 13 (A): N 126.606 126.606 124.634 1.972 RESID 13 (A): HA 4.423 4.423 4.566 -0.143 RESID 13 (A): C 175.866 175.866 175.492 0.374 RESID 13 (A): CA 51.636 51.636 50.995 0.642 RESID 13 (A): CB 21.355 21.355 21.557 -0.202 RESID 13 (A): H 7.778 7.778 8.183 -0.405 RESID 14 (D): N 121.969 121.969 120.636 1.333 RESID 14 (D): HA 4.923 4.923 4.549 0.374 RESID 14 (D): C 177.310 177.310 176.622 0.688 RESID 14 (D): CA 53.827 53.827 54.051 -0.224 RESID 14 (D): CB 40.869 40.869 41.434 -0.566 RESID 14 (D): H 8.604 8.604 8.410 0.194 RESID 15 (E): N 125.948 125.948 123.588 2.360 RESID 15 (E): HA 4.314 4.314 4.243 0.071 RESID 15 (E): C 177.531 177.531 176.697 0.834 RESID 15 (E): CA 56.341 56.341 56.623 -0.282 RESID 15 (E): CB 29.836 29.836 30.375 -0.539 RESID 15 (E): H 9.520 9.520 8.672 0.848 RESID 16 (K): N 126.434 126.434 122.910 3.524 RESID 16 (K): HA 4.167 4.167 4.215 -0.048 RESID 16 (K): C 177.399 177.399 176.621 0.778 RESID 16 (K): CA 58.312 58.312 58.340 -0.028 RESID 16 (K): CB 32.303 32.303 32.558 -0.255 RESID 16 (K): H 8.591 8.591 8.482 0.109 RESID 17 (N): N 115.939 115.939 117.153 -1.214 RESID 17 (N): HA 4.742 4.742 4.748 -0.006 RESID 17 (N): C 173.861 173.861 174.635 -0.774 RESID 17 (N): CA 53.245 53.245 53.528 -0.283 RESID 17 (N): CB 37.964 37.964 38.731 -0.767 RESID 17 (N): H 9.019 9.019 8.166 0.853 RESID 18 (F): N 122.971 122.971 120.059 2.912 RESID 18 (F): HA 4.249 4.249 4.505 -0.256 RESID 18 (F): C 174.716 174.716 174.396 0.320 RESID 18 (F): CA 57.809 57.809 57.384 0.425 RESID 18 (F): CB 41.528 41.528 41.562 -0.034 RESID 18 (F): H 7.851 7.851 7.649 0.202 RESID 19 (D): N 126.991 126.991 127.610 -0.619 RESID 19 (D): HA 4.882 4.882 4.684 0.198 RESID 19 (D): C 176.264 176.264 176.209 0.055 RESID 19 (D): CA 51.600 51.600 53.550 -1.950 RESID 19 (D): CB 38.276 38.276 39.189 -0.913 RESID 19 (D): H 8.001 8.001 8.089 -0.088 RESID 20 (C): N 125.111 125.111 122.586 2.525 RESID 20 (C): HA 4.764 4.764 4.550 0.214 RESID 20 (C): C 176.853 176.853 176.374 0.479 RESID 20 (C): CA 57.204 57.204 61.030 -3.826 RESID 20 (C): CB 38.893 38.893 27.180 11.713 RESID 20 (C): H 8.487 8.487 8.312 0.175 RESID 21 (R): N 121.691 121.691 121.243 0.448 RESID 21 (R): HA 3.963 3.963 4.071 -0.108 RESID 21 (R): C 178.814 178.814 178.022 0.792 RESID 21 (R): CA 59.324 59.324 59.240 0.084 RESID 21 (R): CB 28.789 28.789 29.577 -0.788 RESID 21 (R): H 8.632 8.632 8.432 0.200 RESID 22 (R): N 121.608 121.608 118.215 3.393 RESID 22 (R): HA 3.854 3.854 4.065 -0.211 RESID 22 (R): C 178.224 178.224 178.332 -0.108 RESID 22 (R): CA 58.746 58.746 59.412 -0.666 RESID 22 (R): CB 29.730 29.730 29.727 0.003 RESID 22 (R): H 7.715 7.715 8.387 -0.672 RESID 23 (S): N 116.868 116.868 116.397 0.471 RESID 23 (S): HA 4.343 4.343 4.215 0.128 RESID 23 (S): C 176.057 176.057 176.407 -0.350 RESID 23 (S): CA 63.704 63.704 62.878 0.826 RESID 23 (S): CB 63.778 63.778 63.194 0.584 RESID 23 (S): H 7.396 7.396 8.091 -0.695 RESID 24 (L): N 122.517 122.517 123.256 -0.739 RESID 24 (L): HA 4.217 4.217 4.142 0.075 RESID 24 (L): C 181.511 181.511 179.001 2.510 RESID 24 (L): CA 57.641 57.641 57.679 -0.038 RESID 24 (L): CB 41.548 41.548 41.963 -0.415 RESID 24 (L): H 8.359 8.359 8.489 -0.130 RESID 25 (R): N 120.439 120.439 117.974 2.465 RESID 25 (R): HA 4.043 4.043 4.100 -0.057 RESID 25 (R): C 177.458 177.458 177.810 -0.352 RESID 25 (R): CA 58.463 58.463 58.688 -0.225 RESID 25 (R): CB 29.743 29.743 29.794 -0.052 RESID 25 (R): H 8.055 8.055 8.044 0.011 RESID 26 (N): N 116.132 116.132 116.808 -0.676 RESID 26 (N): HA 4.699 4.699 4.714 -0.015 RESID 26 (N): C 175.704 175.704 175.930 -0.226 RESID 26 (N): CA 52.841 52.841 53.208 -0.367 RESID 26 (N): CB 38.803 38.803 38.263 0.540 RESID 26 (N): H 8.145 8.145 7.832 0.313 RESID 27 (G): N 106.366 106.366 107.323 -0.957 RESID 27 (G): C 177.045 177.045 175.641 1.404 RESID 27 (G): CA 45.643 45.643 45.386 0.257 RESID 27 (G): H 7.682 7.682 8.029 -0.347 RESID 28 (D): N 120.906 120.906 122.467 -1.561 RESID 28 (D): HA 4.346 4.346 4.505 -0.159 RESID 28 (D): C 177.885 177.885 178.288 -0.403 RESID 28 (D): CA 57.373 57.373 57.580 -0.207 RESID 28 (D): CB 41.212 41.212 41.029 0.183 RESID 28 (D): H 8.422 8.422 8.842 -0.420 RESID 29 (C): N 112.883 112.883 114.253 -1.370 RESID 29 (C): HA 4.223 4.223 4.493 -0.270 RESID 29 (C): C 174.539 174.539 175.629 -1.090 RESID 29 (C): CA 54.702 54.702 59.873 -5.171 RESID 29 (C): CB 33.480 33.480 26.613 6.867 RESID 29 (C): H 8.230 8.230 8.449 -0.219 RESID 30 (D): N 115.191 115.191 117.802 -2.611 RESID 30 (D): HA 4.905 4.905 4.830 0.075 RESID 30 (D): C 174.245 174.245 175.100 -0.855 RESID 30 (D): CA 52.794 52.794 54.304 -1.510 RESID 30 (D): CB 42.028 42.028 40.998 1.030 RESID 30 (D): H 7.303 7.303 8.042 -0.739 RESID 31 (N): N 119.001 119.001 119.305 -0.304 RESID 31 (N): HA 4.826 4.826 4.829 -0.003 RESID 31 (N): C 176.706 176.706 175.920 0.786 RESID 31 (N): CA 51.456 51.456 52.276 -0.820 RESID 31 (N): CB 39.474 39.474 39.784 -0.310 RESID 31 (N): H 7.137 7.137 7.573 -0.436 RESID 32 (D): N 128.541 128.541 127.349 1.192 RESID 32 (D): HA 4.350 4.350 4.325 0.025 RESID 32 (D): C 177.752 177.752 176.828 0.924 RESID 32 (D): CA 57.559 57.559 56.795 0.764 RESID 32 (D): CB 40.323 40.323 40.987 -0.664 RESID 32 (D): H 9.301 9.301 9.006 0.295 RESID 33 (D): N 117.374 117.374 117.919 -0.545 RESID 33 (D): HA 4.591 4.591 4.479 0.112 RESID 33 (D): C 177.369 177.369 177.447 -0.078 RESID 33 (D): CA 56.029 56.029 56.003 0.026 RESID 33 (D): CB 40.487 40.487 41.223 -0.736 RESID 33 (D): H 8.350 8.350 8.088 0.262 RESID 34 (K): N 116.891 116.891 117.521 -0.630 RESID 34 (K): HA 4.817 4.817 4.532 0.285 RESID 34 (K): C 175.969 175.969 178.096 -2.127 RESID 34 (K): CA 54.197 54.197 55.926 -1.729 RESID 34 (K): CB 33.697 33.697 33.142 0.555 RESID 34 (K): H 7.923 7.923 7.836 0.087 RESID 35 (L): N 121.373 121.373 122.539 -1.166 RESID 35 (L): HA 4.120 4.120 4.133 -0.013 RESID 35 (L): C 179.683 179.683 178.339 1.344 RESID 35 (L): CA 58.767 58.767 58.927 -0.160 RESID 35 (L): CB 42.354 42.354 41.726 0.628 RESID 35 (L): H 7.205 7.205 8.236 -1.031 RESID 36 (L): N 119.471 119.471 119.028 0.443 RESID 36 (L): HA 4.025 4.025 3.960 0.065 RESID 36 (L): C 179.890 179.890 178.333 1.557 RESID 36 (L): CA 57.683 57.683 58.418 -0.735 RESID 36 (L): CB 40.586 40.586 41.830 -1.244 RESID 36 (L): H 8.348 8.348 8.070 0.278 RESID 37 (E): N 120.392 120.392 118.971 1.421 RESID 37 (E): HA 4.061 4.061 4.079 -0.018 RESID 37 (E): C 179.035 179.035 179.146 -0.111 RESID 37 (E): CA 59.318 59.318 59.447 -0.129 RESID 37 (E): CB 29.679 29.679 29.085 0.594 RESID 37 (E): H 8.097 8.097 8.220 -0.123 RESID 38 (M): N 118.342 118.342 118.698 -0.356 RESID 38 (M): HA 4.445 4.445 4.318 0.127 RESID 38 (M): C 179.256 179.256 179.419 -0.163 RESID 38 (M): CA 56.610 56.610 57.166 -0.556 RESID 38 (M): CB 34.840 34.840 31.785 3.055 RESID 38 (M): H 9.155 9.155 8.892 0.263 RESID 39 (G): N 106.622 106.622 106.603 0.019 RESID 39 (G): C 173.758 173.758 175.358 -1.600 RESID 39 (G): CA 46.432 46.432 47.207 -0.775 RESID 39 (G): H 8.440 8.440 8.595 -0.155 RESID 40 (Y): N 118.149 118.149 121.041 -2.892 RESID 40 (Y): HA 4.346 4.346 4.264 0.082 RESID 40 (Y): C 177.030 177.030 176.185 0.845 RESID 40 (Y): CA 59.352 59.352 60.556 -1.204 RESID 40 (Y): CB 38.824 38.824 39.467 -0.643 RESID 40 (Y): H 7.273 7.273 7.555 -0.282 RESID 41 (Y): N 114.236 114.236 114.425 -0.189 RESID 41 (Y): HA 4.264 4.264 4.415 -0.151 RESID 41 (Y): C 176.735 176.735 175.474 1.261 RESID 41 (Y): CA 60.472 60.472 61.753 -1.281 RESID 41 (Y): CB 40.328 40.328 39.732 0.596 RESID 41 (Y): H 8.406 8.406 8.511 -0.105 RESID 42 (C): N 114.860 114.860 115.635 -0.775 RESID 42 (C): HA 5.867 5.867 4.941 0.926 RESID 42 (C): CA 52.180 52.180 56.373 -4.193 RESID 42 (C): CB 42.060 42.060 26.770 15.290 RESID 42 (C): H 8.263 8.263 8.000 0.263 RESID 43 (P): HA 4.110 4.110 4.381 -0.271 RESID 43 (P): C 178.696 178.696 177.970 0.726 RESID 43 (P): CA 65.933 65.933 65.686 0.247 RESID 43 (P): CB 30.667 30.667 32.238 -1.571 RESID 44 (V): N 119.320 119.320 118.741 0.579 RESID 44 (V): HA 3.950 3.950 4.234 -0.284 RESID 44 (V): C 181.231 181.231 179.213 2.018 RESID 44 (V): CA 65.088 65.088 64.518 0.570 RESID 44 (V): CB 31.012 31.012 31.194 -0.182 RESID 44 (V): H 7.765 7.765 7.732 0.033 RESID 45 (T): N 123.436 123.436 117.521 5.915 RESID 45 (T): HA 3.932 3.932 3.976 -0.044 RESID 45 (T): C 176.057 176.057 175.324 0.733 RESID 45 (T): CA 68.006 68.006 66.039 1.967 RESID 45 (T): CB 68.067 68.067 68.673 -0.606 RESID 45 (T): H 9.493 9.493 8.771 0.722 RESID 46 (C): N 111.562 111.562 117.734 -6.172 RESID 46 (C): HA 4.704 4.704 4.232 0.472 RESID 46 (C): C 174.893 174.893 175.143 -0.250 RESID 46 (C): CA 51.191 51.191 58.227 -7.036 RESID 46 (C): CB 33.122 33.122 25.932 7.190 RESID 46 (C): H 8.217 8.217 7.570 0.647 RESID 47 (G): N 108.271 108.271 107.597 0.674 RESID 47 (G): C 175.247 175.247 174.806 0.441 RESID 47 (G): CA 46.221 46.221 45.542 0.679 RESID 47 (G): H 7.634 7.634 7.490 0.144 RESID 48 (F): N 119.119 119.119 116.600 2.519 RESID 48 (F): HA 4.711 4.711 4.849 -0.138 RESID 48 (F): C 175.748 175.748 176.150 -0.402 RESID 48 (F): CA 55.736 55.736 56.633 -0.897 RESID 48 (F): CB 37.919 37.919 40.145 -2.226 RESID 48 (F): H 8.782 8.782 8.487 0.295 RESID 49 (C): N 113.564 113.564 117.371 -3.807 RESID 49 (C): HA 4.809 4.809 4.807 0.002 RESID 49 (C): C 171.710 171.710 172.963 -1.253 RESID 49 (C): CA 53.634 53.634 57.761 -4.127 RESID 49 (C): CB 45.018 45.018 30.939 14.079 RESID 49 (C): H 7.766 7.766 7.818 -0.052 RESID 50 (E): N 121.996 121.996 121.595 0.401 RESID 50 (E): HA 4.783 4.783 4.786 -0.003 RESID 50 (E): CA 52.381 52.381 53.776 -1.395 RESID 50 (E): CB 30.194 30.194 29.284 0.910 RESID 50 (E): H 8.507 8.507 8.700 -0.193 N HA C CA CB H RESID 3 (I): -1.763 0.179 -1.035 -1.568 0.182 -0.125 RESID 4 (R): 4.996 0.151 -1.623 -2.029 1.208 0.094 RESID 5 (T): -0.261 0.045 -0.596 -2.115 1.283 0.656 RESID 6 (A): 2.084 -0.069 1.033 0.562 -0.042 0.907 RESID 7 (A): 1.700 0.154 0.709 -0.153 0.523 0.791 RESID 8 (D): -6.467 -0.016 -0.422 0.104 -0.594 -0.339 RESID 9 (M): 3.556 0.283 0.297 -1.105 1.458 0.067 RESID 10 (E): 1.428 0.031 0.146 -1.357 -0.152 -0.104 RESID 11 (H): 0.612 0.006 -1.170 -1.668 -1.247 0.464 RESID 12 (C): -0.250 -0.244 -1.201 -3.222 12.263 0.196 RESID 13 (A): 1.972 -0.143 0.374 0.642 -0.202 -0.405 RESID 14 (D): 1.333 0.374 0.688 -0.224 -0.566 0.194 RESID 15 (E): 2.360 0.071 0.834 -0.282 -0.539 0.848 RESID 16 (K): 3.524 -0.048 0.778 -0.028 -0.255 0.109 RESID 17 (N): -1.214 -0.006 -0.774 -0.283 -0.767 0.853 RESID 18 (F): 2.912 -0.256 0.320 0.425 -0.034 0.202 RESID 19 (D): -0.619 0.198 0.055 -1.950 -0.913 -0.088 RESID 20 (C): 2.525 0.214 0.479 -3.826 11.713 0.175 RESID 21 (R): 0.448 -0.108 0.792 0.084 -0.788 0.200 RESID 22 (R): 3.393 -0.211 -0.108 -0.666 0.003 -0.672 RESID 23 (S): 0.471 0.128 -0.350 0.826 0.584 -0.695 RESID 24 (L): -0.739 0.075 2.510 -0.038 -0.415 -0.130 RESID 25 (R): 2.465 -0.057 -0.352 -0.225 -0.052 0.011 RESID 26 (N): -0.676 -0.015 -0.226 -0.367 0.540 0.313 RESID 27 (G): -0.957 ----- 1.404 0.257 ----- -0.347 RESID 28 (D): -1.561 -0.159 -0.403 -0.207 0.183 -0.420 RESID 29 (C): -1.370 -0.270 -1.090 -5.171 6.867 -0.219 RESID 30 (D): -2.611 0.075 -0.855 -1.510 1.030 -0.739 RESID 31 (N): -0.304 -0.003 0.786 -0.820 -0.310 -0.436 RESID 32 (D): 1.192 0.025 0.924 0.764 -0.664 0.295 RESID 33 (D): -0.545 0.112 -0.078 0.026 -0.736 0.262 RESID 34 (K): -0.630 0.285 -2.127 -1.729 0.555 0.087 RESID 35 (L): -1.166 -0.013 1.344 -0.160 0.628 -1.031 RESID 36 (L): 0.443 0.065 1.557 -0.735 -1.244 0.278 RESID 37 (E): 1.421 -0.018 -0.111 -0.129 0.594 -0.123 RESID 38 (M): -0.356 0.127 -0.163 -0.556 3.055 0.263 RESID 39 (G): 0.019 ----- -1.600 -0.775 ----- -0.155 RESID 40 (Y): -2.892 0.082 0.845 -1.204 -0.643 -0.282 RESID 41 (Y): -0.189 -0.151 1.261 -1.281 0.596 -0.105 RESID 42 (C): -0.775 0.926 ----- -4.193 15.290 0.263 RESID 43 (P): ----- -0.271 0.726 0.247 -1.571 ----- RESID 44 (V): 0.579 -0.284 2.018 0.570 -0.182 0.033 RESID 45 (T): 5.915 -0.044 0.733 1.967 -0.606 0.722 RESID 46 (C): -6.172 0.472 -0.250 -7.036 7.190 0.647 RESID 47 (G): 0.674 ----- 0.441 0.679 ----- 0.144 RESID 48 (F): 2.519 -0.138 -0.402 -0.897 -2.226 0.295 RESID 49 (C): -3.807 0.002 -1.253 -4.127 14.079 -0.052 RESID 50 (E): 0.401 -0.003 ----- -1.395 0.910 -0.193 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 48 Average Difference: -0.239 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 52 Average Difference: -0.057 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 47 Average Difference: -0.064 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.905 ppm Count: 49 Average Difference: 0.929 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 4.310 ppm Count: 46 Average Difference: -1.408 +/- 4.118 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 48 Average Difference: -0.061 +/- 0.431 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.801 0.038 RESID 2 (D): HA 4.685 4.685 4.647 0.038 RESID 2 (D): C 175.735 175.735 177.638 -1.903 RESID 2 (D): CA 53.965 53.965 53.473 0.492 RESID 2 (D): CB 41.031 41.031 41.474 -0.443 RESID 2 (D): H 8.735 8.735 8.153 0.582 RESID 3 (I): N 121.374 121.374 120.368 1.006 RESID 3 (I): HA 4.109 4.109 3.947 0.162 RESID 3 (I): C 176.131 176.131 177.141 -1.010 RESID 3 (I): CA 60.961 60.961 62.165 -1.204 RESID 3 (I): CB 38.238 38.238 38.221 0.017 RESID 3 (I): H 8.204 8.204 8.479 -0.275 RESID 4 (R): N 124.665 124.665 119.553 5.112 RESID 4 (R): HA 4.361 4.361 4.232 0.129 RESID 4 (R): C 176.279 176.279 177.611 -1.332 RESID 4 (R): CA 55.740 55.740 57.484 -1.744 RESID 4 (R): CB 30.577 30.577 29.500 1.077 RESID 4 (R): H 8.378 8.378 8.136 0.242 RESID 5 (T): N 114.675 114.675 115.104 -0.429 RESID 5 (T): HA 4.340 4.340 4.206 0.134 RESID 5 (T): C 174.362 174.362 174.531 -0.169 RESID 5 (T): CA 61.127 61.127 63.983 -2.856 RESID 5 (T): CB 69.840 69.840 68.810 1.030 RESID 5 (T): H 8.200 8.200 7.500 0.700 RESID 6 (A): N 125.610 125.610 122.784 2.826 RESID 6 (A): HA 4.249 4.249 4.484 -0.235 RESID 6 (A): C 177.708 177.708 176.784 0.924 RESID 6 (A): CA 52.596 52.596 51.258 1.338 RESID 6 (A): CB 18.902 18.902 18.884 0.018 RESID 6 (A): H 8.308 8.308 7.377 0.931 RESID 7 (A): N 122.285 122.285 123.083 -0.798 RESID 7 (A): HA 4.214 4.214 4.157 0.057 RESID 7 (A): C 177.679 177.679 177.442 0.237 RESID 7 (A): CA 52.554 52.554 52.553 0.001 RESID 7 (A): CB 18.895 18.895 19.189 -0.294 RESID 7 (A): H 8.158 8.158 7.575 0.583 RESID 8 (D): N 118.260 118.260 123.373 -5.113 RESID 8 (D): HA 4.565 4.565 4.740 -0.175 RESID 8 (D): C 176.337 176.337 177.096 -0.759 RESID 8 (D): CA 53.840 53.840 54.218 -0.378 RESID 8 (D): CB 40.532 40.532 41.035 -0.503 RESID 8 (D): H 8.143 8.143 8.597 -0.454 RESID 9 (M): N 120.030 120.030 117.213 2.817 RESID 9 (M): HA 4.394 4.394 4.317 0.077 RESID 9 (M): C 176.396 176.396 177.179 -0.783 RESID 9 (M): CA 55.336 55.336 55.883 -0.547 RESID 9 (M): CB 32.471 32.471 30.543 1.928 RESID 9 (M): H 8.141 8.141 8.089 0.052 RESID 10 (E): N 120.623 120.623 120.411 0.212 RESID 10 (E): HA 4.154 4.154 4.076 0.078 RESID 10 (E): C 176.190 176.190 176.200 -0.010 RESID 10 (E): CA 56.674 56.674 57.403 -0.729 RESID 10 (E): CB 29.607 29.607 29.802 -0.195 RESID 10 (E): H 8.292 8.292 8.183 0.109 RESID 11 (H): N 117.798 117.798 119.346 -1.548 RESID 11 (H): HA 4.674 4.674 4.734 -0.060 RESID 11 (H): C 173.434 173.434 174.653 -1.219 RESID 11 (H): CA 54.260 54.260 56.026 -1.766 RESID 11 (H): CB 28.816 28.816 30.448 -1.632 RESID 11 (H): H 8.230 8.230 7.566 0.664 RESID 12 (C): N 123.037 123.037 123.798 -0.761 RESID 12 (C): HA 4.480 4.480 4.614 -0.134 RESID 12 (C): C 171.960 171.960 173.300 -1.340 RESID 12 (C): CA 55.284 55.284 58.797 -3.513 RESID 12 (C): CB 41.280 41.280 27.390 13.890 RESID 12 (C): H 8.568 8.568 8.636 -0.068 RESID 13 (A): N 126.606 126.606 126.028 0.578 RESID 13 (A): HA 4.423 4.423 4.568 -0.145 RESID 13 (A): C 175.866 175.866 175.954 -0.088 RESID 13 (A): CA 51.636 51.636 51.154 0.482 RESID 13 (A): CB 21.355 21.355 21.525 -0.170 RESID 13 (A): H 7.778 7.778 8.299 -0.521 RESID 14 (D): N 121.969 121.969 121.063 0.906 RESID 14 (D): HA 4.923 4.923 4.616 0.307 RESID 14 (D): C 177.310 177.310 176.456 0.854 RESID 14 (D): CA 53.827 53.827 54.114 -0.287 RESID 14 (D): CB 40.869 40.869 41.313 -0.444 RESID 14 (D): H 8.604 8.604 8.495 0.109 RESID 15 (E): N 125.948 125.948 123.271 2.677 RESID 15 (E): HA 4.314 4.314 4.231 0.083 RESID 15 (E): C 177.531 177.531 176.714 0.817 RESID 15 (E): CA 56.341 56.341 56.705 -0.364 RESID 15 (E): CB 29.836 29.836 30.349 -0.512 RESID 15 (E): H 9.520 9.520 8.704 0.816 RESID 16 (K): N 126.434 126.434 122.784 3.650 RESID 16 (K): HA 4.167 4.167 4.217 -0.050 RESID 16 (K): C 177.399 177.399 176.612 0.787 RESID 16 (K): CA 58.312 58.312 58.301 0.011 RESID 16 (K): CB 32.303 32.303 32.586 -0.283 RESID 16 (K): H 8.591 8.591 8.466 0.125 RESID 17 (N): N 115.939 115.939 117.265 -1.326 RESID 17 (N): HA 4.742 4.742 4.775 -0.033 RESID 17 (N): C 173.861 173.861 174.442 -0.581 RESID 17 (N): CA 53.245 53.245 53.313 -0.068 RESID 17 (N): CB 37.964 37.964 38.686 -0.722 RESID 17 (N): H 9.019 9.019 8.183 0.836 RESID 18 (F): N 122.971 122.971 120.411 2.560 RESID 18 (F): HA 4.249 4.249 4.582 -0.333 RESID 18 (F): C 174.716 174.716 174.050 0.666 RESID 18 (F): CA 57.809 57.809 57.066 0.743 RESID 18 (F): CB 41.528 41.528 41.523 0.005 RESID 18 (F): H 7.851 7.851 7.562 0.289 RESID 19 (D): N 126.991 126.991 127.943 -0.952 RESID 19 (D): HA 4.882 4.882 4.688 0.194 RESID 19 (D): C 176.264 176.264 176.179 0.085 RESID 19 (D): CA 51.600 51.600 53.475 -1.875 RESID 19 (D): CB 38.276 38.276 39.204 -0.928 RESID 19 (D): H 8.001 8.001 8.130 -0.129 RESID 20 (C): N 125.111 125.111 122.667 2.444 RESID 20 (C): HA 4.764 4.764 4.720 0.044 RESID 20 (C): C 176.853 176.853 176.641 0.212 RESID 20 (C): CA 57.204 57.204 60.831 -3.627 RESID 20 (C): CB 38.893 38.893 27.493 11.400 RESID 20 (C): H 8.487 8.487 8.247 0.240 RESID 21 (R): N 121.691 121.691 121.144 0.547 RESID 21 (R): HA 3.963 3.963 4.034 -0.071 RESID 21 (R): C 178.814 178.814 178.059 0.755 RESID 21 (R): CA 59.324 59.324 59.519 -0.195 RESID 21 (R): CB 28.789 28.789 29.715 -0.926 RESID 21 (R): H 8.632 8.632 8.486 0.146 RESID 22 (R): N 121.608 121.608 118.482 3.126 RESID 22 (R): HA 3.854 3.854 4.074 -0.220 RESID 22 (R): C 178.224 178.224 178.373 -0.149 RESID 22 (R): CA 58.746 58.746 59.506 -0.760 RESID 22 (R): CB 29.730 29.730 29.910 -0.180 RESID 22 (R): H 7.715 7.715 8.389 -0.674 RESID 23 (S): N 116.868 116.868 115.908 0.960 RESID 23 (S): HA 4.343 4.343 4.257 0.086 RESID 23 (S): C 176.057 176.057 176.755 -0.698 RESID 23 (S): CA 63.704 63.704 61.590 2.114 RESID 23 (S): CB 63.778 63.778 63.623 0.155 RESID 23 (S): H 7.396 7.396 7.971 -0.575 RESID 24 (L): N 122.517 122.517 124.629 -2.112 RESID 24 (L): HA 4.217 4.217 4.283 -0.066 RESID 24 (L): C 181.511 181.511 178.973 2.538 RESID 24 (L): CA 57.641 57.641 57.669 -0.028 RESID 24 (L): CB 41.548 41.548 42.064 -0.516 RESID 24 (L): H 8.359 8.359 8.797 -0.438 RESID 25 (R): N 120.439 120.439 119.023 1.416 RESID 25 (R): HA 4.043 4.043 4.077 -0.034 RESID 25 (R): C 177.458 177.458 177.680 -0.222 RESID 25 (R): CA 58.463 58.463 58.668 -0.205 RESID 25 (R): CB 29.743 29.743 29.612 0.131 RESID 25 (R): H 8.055 8.055 8.589 -0.534 RESID 26 (N): N 116.132 116.132 115.912 0.220 RESID 26 (N): HA 4.699 4.699 4.739 -0.040 RESID 26 (N): C 175.704 175.704 175.421 0.283 RESID 26 (N): CA 52.841 52.841 53.100 -0.259 RESID 26 (N): CB 38.803 38.803 38.169 0.634 RESID 26 (N): H 8.145 8.145 7.778 0.367 RESID 27 (G): N 106.366 106.366 107.462 -1.096 RESID 27 (G): C 177.045 177.045 175.626 1.419 RESID 27 (G): CA 45.643 45.643 45.786 -0.143 RESID 27 (G): H 7.682 7.682 7.826 -0.144 RESID 28 (D): N 120.906 120.906 121.713 -0.807 RESID 28 (D): HA 4.346 4.346 4.480 -0.134 RESID 28 (D): C 177.885 177.885 177.857 0.028 RESID 28 (D): CA 57.373 57.373 56.829 0.544 RESID 28 (D): CB 41.212 41.212 40.970 0.242 RESID 28 (D): H 8.422 8.422 8.891 -0.469 RESID 29 (C): N 112.883 112.883 114.828 -1.945 RESID 29 (C): HA 4.223 4.223 4.542 -0.319 RESID 29 (C): C 174.539 174.539 175.654 -1.115 RESID 29 (C): CA 54.702 54.702 59.722 -5.020 RESID 29 (C): CB 33.480 33.480 26.581 6.899 RESID 29 (C): H 8.230 8.230 8.455 -0.225 RESID 30 (D): N 115.191 115.191 117.771 -2.580 RESID 30 (D): HA 4.905 4.905 4.759 0.146 RESID 30 (D): C 174.245 174.245 175.090 -0.845 RESID 30 (D): CA 52.794 52.794 54.265 -1.471 RESID 30 (D): CB 42.028 42.028 41.038 0.990 RESID 30 (D): H 7.303 7.303 7.992 -0.689 RESID 31 (N): N 119.001 119.001 119.267 -0.266 RESID 31 (N): HA 4.826 4.826 4.866 -0.040 RESID 31 (N): C 176.706 176.706 176.045 0.661 RESID 31 (N): CA 51.456 51.456 52.212 -0.756 RESID 31 (N): CB 39.474 39.474 39.689 -0.215 RESID 31 (N): H 7.137 7.137 7.648 -0.511 RESID 32 (D): N 128.541 128.541 127.168 1.373 RESID 32 (D): HA 4.350 4.350 4.327 0.023 RESID 32 (D): C 177.752 177.752 177.009 0.743 RESID 32 (D): CA 57.559 57.559 57.244 0.315 RESID 32 (D): CB 40.323 40.323 40.618 -0.295 RESID 32 (D): H 9.301 9.301 9.015 0.286 RESID 33 (D): N 117.374 117.374 118.001 -0.627 RESID 33 (D): HA 4.591 4.591 4.503 0.088 RESID 33 (D): C 177.369 177.369 177.189 0.180 RESID 33 (D): CA 56.029 56.029 55.931 0.098 RESID 33 (D): CB 40.487 40.487 41.200 -0.713 RESID 33 (D): H 8.350 8.350 8.190 0.160 RESID 34 (K): N 116.891 116.891 117.366 -0.475 RESID 34 (K): HA 4.817 4.817 4.538 0.279 RESID 34 (K): C 175.969 175.969 177.992 -2.023 RESID 34 (K): CA 54.197 54.197 55.852 -1.655 RESID 34 (K): CB 33.697 33.697 33.219 0.478 RESID 34 (K): H 7.923 7.923 7.829 0.094 RESID 35 (L): N 121.373 121.373 122.422 -1.049 RESID 35 (L): HA 4.120 4.120 4.013 0.107 RESID 35 (L): C 179.683 179.683 178.158 1.525 RESID 35 (L): CA 58.767 58.767 58.847 -0.080 RESID 35 (L): CB 42.354 42.354 41.671 0.683 RESID 35 (L): H 7.205 7.205 8.300 -1.095 RESID 36 (L): N 119.471 119.471 119.053 0.418 RESID 36 (L): HA 4.025 4.025 3.868 0.157 RESID 36 (L): C 179.890 179.890 178.229 1.661 RESID 36 (L): CA 57.683 57.683 58.245 -0.562 RESID 36 (L): CB 40.586 40.586 41.798 -1.212 RESID 36 (L): H 8.348 8.348 8.116 0.232 RESID 37 (E): N 120.392 120.392 119.248 1.144 RESID 37 (E): HA 4.061 4.061 4.057 0.004 RESID 37 (E): C 179.035 179.035 179.059 -0.024 RESID 37 (E): CA 59.318 59.318 59.680 -0.362 RESID 37 (E): CB 29.679 29.679 29.434 0.245 RESID 37 (E): H 8.097 8.097 8.194 -0.097 RESID 38 (M): N 118.342 118.342 118.679 -0.337 RESID 38 (M): HA 4.445 4.445 4.399 0.046 RESID 38 (M): C 179.256 179.256 179.466 -0.210 RESID 38 (M): CA 56.610 56.610 57.200 -0.590 RESID 38 (M): CB 34.840 34.840 31.828 3.012 RESID 38 (M): H 9.155 9.155 8.620 0.535 RESID 39 (G): N 106.622 106.622 106.638 -0.016 RESID 39 (G): C 173.758 173.758 175.310 -1.552 RESID 39 (G): CA 46.432 46.432 47.092 -0.660 RESID 39 (G): H 8.440 8.440 8.406 0.034 RESID 40 (Y): N 118.149 118.149 120.852 -2.703 RESID 40 (Y): HA 4.346 4.346 4.190 0.156 RESID 40 (Y): C 177.030 177.030 176.695 0.335 RESID 40 (Y): CA 59.352 59.352 60.492 -1.140 RESID 40 (Y): CB 38.824 38.824 39.561 -0.737 RESID 40 (Y): H 7.273 7.273 7.610 -0.337 RESID 41 (Y): N 114.236 114.236 115.662 -1.426 RESID 41 (Y): HA 4.264 4.264 4.233 0.031 RESID 41 (Y): C 176.735 176.735 175.402 1.333 RESID 41 (Y): CA 60.472 60.472 61.744 -1.272 RESID 41 (Y): CB 40.328 40.328 39.132 1.196 RESID 41 (Y): H 8.406 8.406 8.602 -0.196 RESID 42 (C): N 114.860 114.860 115.502 -0.642 RESID 42 (C): HA 5.867 5.867 5.149 0.718 RESID 42 (C): CA 52.180 52.180 56.219 -4.040 RESID 42 (C): CB 42.060 42.060 27.318 14.742 RESID 42 (C): H 8.263 8.263 8.013 0.250 RESID 43 (P): HA 4.110 4.110 4.580 -0.470 RESID 43 (P): C 178.696 178.696 178.132 0.564 RESID 43 (P): CA 65.933 65.933 65.777 0.156 RESID 43 (P): CB 30.667 30.667 32.464 -1.797 RESID 44 (V): N 119.320 119.320 119.323 -0.003 RESID 44 (V): HA 3.950 3.950 4.178 -0.228 RESID 44 (V): C 181.231 181.231 179.166 2.065 RESID 44 (V): CA 65.088 65.088 65.467 -0.379 RESID 44 (V): CB 31.012 31.012 31.848 -0.836 RESID 44 (V): H 7.765 7.765 7.733 0.032 RESID 45 (T): N 123.436 123.436 116.916 6.520 RESID 45 (T): HA 3.932 3.932 4.071 -0.139 RESID 45 (T): C 176.057 176.057 175.357 0.700 RESID 45 (T): CA 68.006 68.006 66.065 1.941 RESID 45 (T): CB 68.067 68.067 68.412 -0.345 RESID 45 (T): H 9.493 9.493 8.817 0.676 RESID 46 (C): N 111.562 111.562 117.474 -5.912 RESID 46 (C): HA 4.704 4.704 4.369 0.335 RESID 46 (C): C 174.893 174.893 175.163 -0.270 RESID 46 (C): CA 51.191 51.191 58.732 -7.541 RESID 46 (C): CB 33.122 33.122 26.826 6.296 RESID 46 (C): H 8.217 8.217 7.702 0.515 RESID 47 (G): N 108.271 108.271 107.312 0.959 RESID 47 (G): C 175.247 175.247 174.542 0.705 RESID 47 (G): CA 46.221 46.221 45.198 1.023 RESID 47 (G): H 7.634 7.634 7.399 0.235 RESID 48 (F): N 119.119 119.119 117.185 1.934 RESID 48 (F): HA 4.711 4.711 4.788 -0.077 RESID 48 (F): C 175.748 175.748 176.238 -0.490 RESID 48 (F): CA 55.736 55.736 57.926 -2.190 RESID 48 (F): CB 37.919 37.919 40.222 -2.303 RESID 48 (F): H 8.782 8.782 8.405 0.378 RESID 49 (C): N 113.564 113.564 116.876 -3.312 RESID 49 (C): HA 4.809 4.809 4.843 -0.034 RESID 49 (C): C 171.710 171.710 173.124 -1.414 RESID 49 (C): CA 53.634 53.634 57.846 -4.213 RESID 49 (C): CB 45.018 45.018 30.484 14.534 RESID 49 (C): H 7.766 7.766 7.841 -0.075 RESID 50 (E): N 121.996 121.996 121.340 0.656 RESID 50 (E): HA 4.783 4.783 4.827 -0.044 RESID 50 (E): CA 52.381 52.381 54.160 -1.779 RESID 50 (E): CB 30.194 30.194 30.889 -0.695 RESID 50 (E): H 8.507 8.507 8.686 -0.179 N HA C CA CB H RESID 3 (I): 1.006 0.162 -1.010 -1.204 0.017 -0.275 RESID 4 (R): 5.112 0.129 -1.332 -1.744 1.077 0.242 RESID 5 (T): -0.429 0.134 -0.169 -2.856 1.030 0.700 RESID 6 (A): 2.826 -0.235 0.924 1.338 0.018 0.931 RESID 7 (A): -0.798 0.057 0.237 0.001 -0.294 0.583 RESID 8 (D): -5.113 -0.175 -0.759 -0.378 -0.503 -0.454 RESID 9 (M): 2.817 0.077 -0.783 -0.547 1.928 0.052 RESID 10 (E): 0.212 0.078 -0.010 -0.729 -0.195 0.109 RESID 11 (H): -1.548 -0.060 -1.219 -1.766 -1.632 0.664 RESID 12 (C): -0.761 -0.134 -1.340 -3.513 13.890 -0.068 RESID 13 (A): 0.578 -0.145 -0.088 0.482 -0.170 -0.521 RESID 14 (D): 0.906 0.307 0.854 -0.287 -0.444 0.109 RESID 15 (E): 2.677 0.083 0.817 -0.364 -0.512 0.816 RESID 16 (K): 3.650 -0.050 0.787 0.011 -0.283 0.125 RESID 17 (N): -1.326 -0.033 -0.581 -0.068 -0.722 0.836 RESID 18 (F): 2.560 -0.333 0.666 0.743 0.005 0.289 RESID 19 (D): -0.952 0.194 0.085 -1.875 -0.928 -0.129 RESID 20 (C): 2.444 0.044 0.212 -3.627 11.400 0.240 RESID 21 (R): 0.547 -0.071 0.755 -0.195 -0.926 0.146 RESID 22 (R): 3.126 -0.220 -0.149 -0.760 -0.180 -0.674 RESID 23 (S): 0.960 0.086 -0.698 2.114 0.155 -0.575 RESID 24 (L): -2.112 -0.066 2.538 -0.028 -0.516 -0.438 RESID 25 (R): 1.416 -0.034 -0.222 -0.205 0.131 -0.534 RESID 26 (N): 0.220 -0.040 0.283 -0.259 0.634 0.367 RESID 27 (G): -1.096 ----- 1.419 -0.143 ----- -0.144 RESID 28 (D): -0.807 -0.134 0.028 0.544 0.242 -0.469 RESID 29 (C): -1.945 -0.319 -1.115 -5.020 6.899 -0.225 RESID 30 (D): -2.580 0.146 -0.845 -1.471 0.990 -0.689 RESID 31 (N): -0.266 -0.040 0.661 -0.756 -0.215 -0.511 RESID 32 (D): 1.373 0.023 0.743 0.315 -0.295 0.286 RESID 33 (D): -0.627 0.088 0.180 0.098 -0.713 0.160 RESID 34 (K): -0.475 0.279 -2.023 -1.655 0.478 0.094 RESID 35 (L): -1.049 0.107 1.525 -0.080 0.683 -1.095 RESID 36 (L): 0.418 0.157 1.661 -0.562 -1.212 0.232 RESID 37 (E): 1.144 0.004 -0.024 -0.362 0.245 -0.097 RESID 38 (M): -0.337 0.046 -0.210 -0.590 3.012 0.535 RESID 39 (G): -0.016 ----- -1.552 -0.660 ----- 0.034 RESID 40 (Y): -2.703 0.156 0.335 -1.140 -0.737 -0.337 RESID 41 (Y): -1.426 0.031 1.333 -1.272 1.196 -0.196 RESID 42 (C): -0.642 0.718 ----- -4.040 14.742 0.250 RESID 43 (P): ----- -0.470 0.564 0.156 -1.797 ----- RESID 44 (V): -0.003 -0.228 2.065 -0.379 -0.836 0.032 RESID 45 (T): 6.520 -0.139 0.700 1.941 -0.345 0.676 RESID 46 (C): -5.912 0.335 -0.270 -7.541 6.296 0.515 RESID 47 (G): 0.959 ----- 0.705 1.023 ----- 0.235 RESID 48 (F): 1.934 -0.077 -0.490 -2.190 -2.303 0.378 RESID 49 (C): -3.312 -0.034 -1.414 -4.213 14.534 -0.075 RESID 50 (E): 0.656 -0.044 ----- -1.779 -0.695 -0.179 DATA CS_STAT_INFO N RMS: 2.274 ppm Count: 48 Average Difference: -0.164 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 52 Average Difference: -0.039 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 47 Average Difference: -0.040 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.985 ppm Count: 49 Average Difference: 0.918 +/- 1.778 ppm DATA CS_STAT_INFO CB RMS: 4.364 ppm Count: 46 Average Difference: -1.363 +/- 4.192 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 48 Average Difference: -0.053 +/- 0.457 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.868 -0.029 RESID 2 (D): HA 4.685 4.685 4.787 -0.102 RESID 2 (D): C 175.735 175.735 177.753 -2.018 RESID 2 (D): CA 53.965 53.965 53.406 0.559 RESID 2 (D): CB 41.031 41.031 42.103 -1.073 RESID 2 (D): H 8.735 8.735 8.214 0.521 RESID 3 (I): N 121.374 121.374 122.309 -0.935 RESID 3 (I): HA 4.109 4.109 3.870 0.239 RESID 3 (I): C 176.131 176.131 176.820 -0.689 RESID 3 (I): CA 60.961 60.961 62.630 -1.669 RESID 3 (I): CB 38.238 38.238 37.951 0.287 RESID 3 (I): H 8.204 8.204 8.431 -0.227 RESID 4 (R): N 124.665 124.665 119.932 4.733 RESID 4 (R): HA 4.361 4.361 4.246 0.115 RESID 4 (R): C 176.279 176.279 177.766 -1.487 RESID 4 (R): CA 55.740 55.740 57.299 -1.559 RESID 4 (R): CB 30.577 30.577 29.314 1.263 RESID 4 (R): H 8.378 8.378 8.084 0.294 RESID 5 (T): N 114.675 114.675 115.748 -1.073 RESID 5 (T): HA 4.340 4.340 4.217 0.123 RESID 5 (T): C 174.362 174.362 174.936 -0.574 RESID 5 (T): CA 61.127 61.127 63.083 -1.956 RESID 5 (T): CB 69.840 69.840 68.625 1.215 RESID 5 (T): H 8.200 8.200 7.471 0.729 RESID 6 (A): N 125.610 125.610 122.898 2.712 RESID 6 (A): HA 4.249 4.249 4.327 -0.078 RESID 6 (A): C 177.708 177.708 177.479 0.229 RESID 6 (A): CA 52.596 52.596 52.148 0.448 RESID 6 (A): CB 18.902 18.902 18.883 0.019 RESID 6 (A): H 8.308 8.308 7.351 0.958 RESID 7 (A): N 122.285 122.285 123.144 -0.859 RESID 7 (A): HA 4.214 4.214 4.153 0.061 RESID 7 (A): C 177.679 177.679 177.293 0.386 RESID 7 (A): CA 52.554 52.554 52.106 0.448 RESID 7 (A): CB 18.895 18.895 19.315 -0.420 RESID 7 (A): H 8.158 8.158 7.475 0.683 RESID 8 (D): N 118.260 118.260 121.545 -3.285 RESID 8 (D): HA 4.565 4.565 4.631 -0.066 RESID 8 (D): C 176.337 176.337 177.317 -0.980 RESID 8 (D): CA 53.840 53.840 53.870 -0.030 RESID 8 (D): CB 40.532 40.532 40.882 -0.350 RESID 8 (D): H 8.143 8.143 8.561 -0.418 RESID 9 (M): N 120.030 120.030 117.827 2.203 RESID 9 (M): HA 4.394 4.394 4.350 0.044 RESID 9 (M): C 176.396 176.396 176.922 -0.526 RESID 9 (M): CA 55.336 55.336 55.728 -0.393 RESID 9 (M): CB 32.471 32.471 30.340 2.131 RESID 9 (M): H 8.141 8.141 7.955 0.186 RESID 10 (E): N 120.623 120.623 120.415 0.208 RESID 10 (E): HA 4.154 4.154 4.150 0.004 RESID 10 (E): C 176.190 176.190 176.087 0.103 RESID 10 (E): CA 56.674 56.674 56.843 -0.169 RESID 10 (E): CB 29.607 29.607 29.646 -0.039 RESID 10 (E): H 8.292 8.292 8.165 0.127 RESID 11 (H): N 117.798 117.798 119.495 -1.697 RESID 11 (H): HA 4.674 4.674 4.828 -0.154 RESID 11 (H): C 173.434 173.434 174.542 -1.108 RESID 11 (H): CA 54.260 54.260 56.052 -1.792 RESID 11 (H): CB 28.816 28.816 30.107 -1.291 RESID 11 (H): H 8.230 8.230 7.648 0.582 RESID 12 (C): N 123.037 123.037 121.597 1.440 RESID 12 (C): HA 4.480 4.480 4.789 -0.309 RESID 12 (C): C 171.960 171.960 173.234 -1.274 RESID 12 (C): CA 55.284 55.284 57.880 -2.595 RESID 12 (C): CB 41.280 41.280 30.318 10.962 RESID 12 (C): H 8.568 8.568 8.784 -0.216 RESID 13 (A): N 126.606 126.606 123.302 3.304 RESID 13 (A): HA 4.423 4.423 4.562 -0.139 RESID 13 (A): C 175.866 175.866 176.035 -0.169 RESID 13 (A): CA 51.636 51.636 51.264 0.372 RESID 13 (A): CB 21.355 21.355 21.113 0.242 RESID 13 (A): H 7.778 7.778 8.171 -0.393 RESID 14 (D): N 121.969 121.969 120.888 1.081 RESID 14 (D): HA 4.923 4.923 4.606 0.317 RESID 14 (D): C 177.310 177.310 176.408 0.902 RESID 14 (D): CA 53.827 53.827 54.096 -0.269 RESID 14 (D): CB 40.869 40.869 41.284 -0.415 RESID 14 (D): H 8.604 8.604 8.492 0.112 RESID 15 (E): N 125.948 125.948 123.463 2.485 RESID 15 (E): HA 4.314 4.314 4.243 0.071 RESID 15 (E): C 177.531 177.531 176.738 0.793 RESID 15 (E): CA 56.341 56.341 56.623 -0.282 RESID 15 (E): CB 29.836 29.836 30.389 -0.553 RESID 15 (E): H 9.520 9.520 8.657 0.863 RESID 16 (K): N 126.434 126.434 123.162 3.272 RESID 16 (K): HA 4.167 4.167 4.200 -0.033 RESID 16 (K): C 177.399 177.399 176.682 0.717 RESID 16 (K): CA 58.312 58.312 58.482 -0.170 RESID 16 (K): CB 32.303 32.303 32.538 -0.235 RESID 16 (K): H 8.591 8.591 8.473 0.118 RESID 17 (N): N 115.939 115.939 117.130 -1.191 RESID 17 (N): HA 4.742 4.742 4.750 -0.008 RESID 17 (N): C 173.861 173.861 174.517 -0.656 RESID 17 (N): CA 53.245 53.245 53.431 -0.186 RESID 17 (N): CB 37.964 37.964 38.640 -0.676 RESID 17 (N): H 9.019 9.019 8.204 0.815 RESID 18 (F): N 122.971 122.971 120.243 2.728 RESID 18 (F): HA 4.249 4.249 4.585 -0.336 RESID 18 (F): C 174.716 174.716 174.046 0.670 RESID 18 (F): CA 57.809 57.809 57.009 0.800 RESID 18 (F): CB 41.528 41.528 41.503 0.025 RESID 18 (F): H 7.851 7.851 7.556 0.295 RESID 19 (D): N 126.991 126.991 128.191 -1.200 RESID 19 (D): HA 4.882 4.882 4.719 0.163 RESID 19 (D): C 176.264 176.264 176.242 0.022 RESID 19 (D): CA 51.600 51.600 53.509 -1.909 RESID 19 (D): CB 38.276 38.276 39.219 -0.943 RESID 19 (D): H 8.001 8.001 8.195 -0.194 RESID 20 (C): N 125.111 125.111 122.722 2.389 RESID 20 (C): HA 4.764 4.764 4.683 0.081 RESID 20 (C): C 176.853 176.853 176.683 0.170 RESID 20 (C): CA 57.204 57.204 61.005 -3.801 RESID 20 (C): CB 38.893 38.893 27.432 11.461 RESID 20 (C): H 8.487 8.487 8.267 0.220 RESID 21 (R): N 121.691 121.691 121.012 0.679 RESID 21 (R): HA 3.963 3.963 4.030 -0.067 RESID 21 (R): C 178.814 178.814 178.094 0.720 RESID 21 (R): CA 59.324 59.324 59.524 -0.200 RESID 21 (R): CB 28.789 28.789 29.718 -0.929 RESID 21 (R): H 8.632 8.632 8.510 0.122 RESID 22 (R): N 121.608 121.608 118.212 3.396 RESID 22 (R): HA 3.854 3.854 4.083 -0.229 RESID 22 (R): C 178.224 178.224 178.259 -0.035 RESID 22 (R): CA 58.746 58.746 59.458 -0.712 RESID 22 (R): CB 29.730 29.730 29.929 -0.199 RESID 22 (R): H 7.715 7.715 8.377 -0.662 RESID 23 (S): N 116.868 116.868 115.961 0.907 RESID 23 (S): HA 4.343 4.343 4.269 0.074 RESID 23 (S): C 176.057 176.057 176.744 -0.687 RESID 23 (S): CA 63.704 63.704 61.888 1.816 RESID 23 (S): CB 63.778 63.778 63.517 0.262 RESID 23 (S): H 7.396 7.396 8.049 -0.653 RESID 24 (L): N 122.517 122.517 124.356 -1.839 RESID 24 (L): HA 4.217 4.217 4.309 -0.092 RESID 24 (L): C 181.511 181.511 178.899 2.612 RESID 24 (L): CA 57.641 57.641 57.601 0.040 RESID 24 (L): CB 41.548 41.548 42.030 -0.482 RESID 24 (L): H 8.359 8.359 8.856 -0.497 RESID 25 (R): N 120.439 120.439 119.084 1.355 RESID 25 (R): HA 4.043 4.043 4.072 -0.029 RESID 25 (R): C 177.458 177.458 177.692 -0.234 RESID 25 (R): CA 58.463 58.463 58.670 -0.207 RESID 25 (R): CB 29.743 29.743 29.588 0.155 RESID 25 (R): H 8.055 8.055 8.417 -0.362 RESID 26 (N): N 116.132 116.132 115.901 0.231 RESID 26 (N): HA 4.699 4.699 4.743 -0.044 RESID 26 (N): C 175.704 175.704 175.417 0.287 RESID 26 (N): CA 52.841 52.841 53.157 -0.316 RESID 26 (N): CB 38.803 38.803 38.208 0.595 RESID 26 (N): H 8.145 8.145 7.765 0.380 RESID 27 (G): N 106.366 106.366 107.586 -1.220 RESID 27 (G): C 177.045 177.045 175.661 1.384 RESID 27 (G): CA 45.643 45.643 45.871 -0.228 RESID 27 (G): H 7.682 7.682 7.915 -0.233 RESID 28 (D): N 120.906 120.906 121.734 -0.828 RESID 28 (D): HA 4.346 4.346 4.468 -0.122 RESID 28 (D): C 177.885 177.885 177.931 -0.046 RESID 28 (D): CA 57.373 57.373 56.892 0.481 RESID 28 (D): CB 41.212 41.212 40.949 0.263 RESID 28 (D): H 8.422 8.422 8.874 -0.452 RESID 29 (C): N 112.883 112.883 114.924 -2.041 RESID 29 (C): HA 4.223 4.223 4.534 -0.311 RESID 29 (C): C 174.539 174.539 175.961 -1.422 RESID 29 (C): CA 54.702 54.702 59.863 -5.161 RESID 29 (C): CB 33.480 33.480 26.292 7.188 RESID 29 (C): H 8.230 8.230 8.510 -0.280 RESID 30 (D): N 115.191 115.191 117.312 -2.121 RESID 30 (D): HA 4.905 4.905 4.760 0.145 RESID 30 (D): C 174.245 174.245 175.093 -0.848 RESID 30 (D): CA 52.794 52.794 54.483 -1.689 RESID 30 (D): CB 42.028 42.028 41.042 0.986 RESID 30 (D): H 7.303 7.303 7.979 -0.676 RESID 31 (N): N 119.001 119.001 119.733 -0.732 RESID 31 (N): HA 4.826 4.826 4.805 0.021 RESID 31 (N): C 176.706 176.706 175.516 1.190 RESID 31 (N): CA 51.456 51.456 52.519 -1.063 RESID 31 (N): CB 39.474 39.474 39.579 -0.105 RESID 31 (N): H 7.137 7.137 7.719 -0.582 RESID 32 (D): N 128.541 128.541 126.564 1.977 RESID 32 (D): HA 4.350 4.350 4.315 0.035 RESID 32 (D): C 177.752 177.752 177.242 0.510 RESID 32 (D): CA 57.559 57.559 57.394 0.165 RESID 32 (D): CB 40.323 40.323 40.740 -0.417 RESID 32 (D): H 9.301 9.301 8.920 0.381 RESID 33 (D): N 117.374 117.374 118.308 -0.934 RESID 33 (D): HA 4.591 4.591 4.484 0.107 RESID 33 (D): C 177.369 177.369 177.363 0.006 RESID 33 (D): CA 56.029 56.029 56.364 -0.335 RESID 33 (D): CB 40.487 40.487 41.350 -0.863 RESID 33 (D): H 8.350 8.350 8.337 0.013 RESID 34 (K): N 116.891 116.891 117.485 -0.594 RESID 34 (K): HA 4.817 4.817 4.494 0.323 RESID 34 (K): C 175.969 175.969 177.878 -1.909 RESID 34 (K): CA 54.197 54.197 55.980 -1.782 RESID 34 (K): CB 33.697 33.697 32.958 0.739 RESID 34 (K): H 7.923 7.923 7.709 0.214 RESID 35 (L): N 121.373 121.373 122.431 -1.058 RESID 35 (L): HA 4.120 4.120 4.007 0.113 RESID 35 (L): C 179.683 179.683 178.192 1.491 RESID 35 (L): CA 58.767 58.767 58.842 -0.075 RESID 35 (L): CB 42.354 42.354 41.721 0.633 RESID 35 (L): H 7.205 7.205 8.241 -1.036 RESID 36 (L): N 119.471 119.471 118.856 0.615 RESID 36 (L): HA 4.025 4.025 3.847 0.178 RESID 36 (L): C 179.890 179.890 178.222 1.668 RESID 36 (L): CA 57.683 57.683 58.123 -0.441 RESID 36 (L): CB 40.586 40.586 41.809 -1.222 RESID 36 (L): H 8.348 8.348 8.122 0.226 RESID 37 (E): N 120.392 120.392 119.323 1.069 RESID 37 (E): HA 4.061 4.061 4.042 0.019 RESID 37 (E): C 179.035 179.035 179.084 -0.049 RESID 37 (E): CA 59.318 59.318 59.683 -0.365 RESID 37 (E): CB 29.679 29.679 29.423 0.256 RESID 37 (E): H 8.097 8.097 8.202 -0.105 RESID 38 (M): N 118.342 118.342 118.565 -0.223 RESID 38 (M): HA 4.445 4.445 4.374 0.071 RESID 38 (M): C 179.256 179.256 179.419 -0.163 RESID 38 (M): CA 56.610 56.610 57.279 -0.669 RESID 38 (M): CB 34.840 34.840 31.806 3.034 RESID 38 (M): H 9.155 9.155 8.601 0.554 RESID 39 (G): N 106.622 106.622 106.518 0.104 RESID 39 (G): C 173.758 173.758 175.319 -1.561 RESID 39 (G): CA 46.432 46.432 47.028 -0.596 RESID 39 (G): H 8.440 8.440 8.113 0.327 RESID 40 (Y): N 118.149 118.149 120.850 -2.701 RESID 40 (Y): HA 4.346 4.346 4.180 0.166 RESID 40 (Y): C 177.030 177.030 176.697 0.333 RESID 40 (Y): CA 59.352 59.352 60.492 -1.140 RESID 40 (Y): CB 38.824 38.824 39.537 -0.713 RESID 40 (Y): H 7.273 7.273 7.593 -0.320 RESID 41 (Y): N 114.236 114.236 115.729 -1.493 RESID 41 (Y): HA 4.264 4.264 4.231 0.033 RESID 41 (Y): C 176.735 176.735 175.445 1.290 RESID 41 (Y): CA 60.472 60.472 61.785 -1.312 RESID 41 (Y): CB 40.328 40.328 39.107 1.221 RESID 41 (Y): H 8.406 8.406 8.591 -0.185 RESID 42 (C): N 114.860 114.860 115.551 -0.691 RESID 42 (C): HA 5.867 5.867 5.148 0.719 RESID 42 (C): CA 52.180 52.180 56.250 -4.070 RESID 42 (C): CB 42.060 42.060 27.211 14.849 RESID 42 (C): H 8.263 8.263 8.027 0.236 RESID 43 (P): HA 4.110 4.110 4.553 -0.443 RESID 43 (P): C 178.696 178.696 178.103 0.593 RESID 43 (P): CA 65.933 65.933 65.772 0.161 RESID 43 (P): CB 30.667 30.667 32.419 -1.752 RESID 44 (V): N 119.320 119.320 118.863 0.457 RESID 44 (V): HA 3.950 3.950 3.906 0.044 RESID 44 (V): C 181.231 181.231 179.042 2.189 RESID 44 (V): CA 65.088 65.088 65.376 -0.288 RESID 44 (V): CB 31.012 31.012 31.639 -0.627 RESID 44 (V): H 7.765 7.765 7.709 0.056 RESID 45 (T): N 123.436 123.436 116.894 6.542 RESID 45 (T): HA 3.932 3.932 4.096 -0.164 RESID 45 (T): C 176.057 176.057 175.450 0.607 RESID 45 (T): CA 68.006 68.006 66.030 1.976 RESID 45 (T): CB 68.067 68.067 68.426 -0.359 RESID 45 (T): H 9.493 9.493 8.665 0.828 RESID 46 (C): N 111.562 111.562 117.547 -5.985 RESID 46 (C): HA 4.704 4.704 4.390 0.314 RESID 46 (C): C 174.893 174.893 175.228 -0.335 RESID 46 (C): CA 51.191 51.191 58.834 -7.643 RESID 46 (C): CB 33.122 33.122 26.924 6.198 RESID 46 (C): H 8.217 8.217 7.751 0.466 RESID 47 (G): N 108.271 108.271 107.259 1.012 RESID 47 (G): C 175.247 175.247 174.511 0.736 RESID 47 (G): CA 46.221 46.221 45.158 1.063 RESID 47 (G): H 7.634 7.634 7.390 0.244 RESID 48 (F): N 119.119 119.119 117.403 1.716 RESID 48 (F): HA 4.711 4.711 4.738 -0.027 RESID 48 (F): C 175.748 175.748 176.360 -0.612 RESID 48 (F): CA 55.736 55.736 58.281 -2.545 RESID 48 (F): CB 37.919 37.919 40.187 -2.268 RESID 48 (F): H 8.782 8.782 8.433 0.349 RESID 49 (C): N 113.564 113.564 117.708 -4.144 RESID 49 (C): HA 4.809 4.809 4.627 0.182 RESID 49 (C): C 171.710 171.710 173.054 -1.344 RESID 49 (C): CA 53.634 53.634 57.964 -4.330 RESID 49 (C): CB 45.018 45.018 30.839 14.179 RESID 49 (C): H 7.766 7.766 7.766 -0.000 RESID 50 (E): N 121.996 121.996 122.120 -0.124 RESID 50 (E): HA 4.783 4.783 4.804 -0.021 RESID 50 (E): CA 52.381 52.381 54.501 -2.120 RESID 50 (E): CB 30.194 30.194 30.669 -0.475 RESID 50 (E): H 8.507 8.507 8.833 -0.326 N HA C CA CB H RESID 3 (I): -0.935 0.239 -0.689 -1.669 0.287 -0.227 RESID 4 (R): 4.733 0.115 -1.487 -1.559 1.263 0.294 RESID 5 (T): -1.073 0.123 -0.574 -1.956 1.215 0.729 RESID 6 (A): 2.712 -0.078 0.229 0.448 0.019 0.958 RESID 7 (A): -0.859 0.061 0.386 0.448 -0.420 0.683 RESID 8 (D): -3.285 -0.066 -0.980 -0.030 -0.350 -0.418 RESID 9 (M): 2.203 0.044 -0.526 -0.393 2.131 0.186 RESID 10 (E): 0.208 0.004 0.103 -0.169 -0.039 0.127 RESID 11 (H): -1.697 -0.154 -1.108 -1.792 -1.291 0.582 RESID 12 (C): 1.440 -0.309 -1.274 -2.595 10.962 -0.216 RESID 13 (A): 3.304 -0.139 -0.169 0.372 0.242 -0.393 RESID 14 (D): 1.081 0.317 0.902 -0.269 -0.415 0.112 RESID 15 (E): 2.485 0.071 0.793 -0.282 -0.553 0.863 RESID 16 (K): 3.272 -0.033 0.717 -0.170 -0.235 0.118 RESID 17 (N): -1.191 -0.008 -0.656 -0.186 -0.676 0.815 RESID 18 (F): 2.728 -0.336 0.670 0.800 0.025 0.295 RESID 19 (D): -1.200 0.163 0.022 -1.909 -0.943 -0.194 RESID 20 (C): 2.389 0.081 0.170 -3.801 11.461 0.220 RESID 21 (R): 0.679 -0.067 0.720 -0.200 -0.929 0.122 RESID 22 (R): 3.396 -0.229 -0.035 -0.712 -0.199 -0.662 RESID 23 (S): 0.907 0.074 -0.687 1.816 0.262 -0.653 RESID 24 (L): -1.839 -0.092 2.612 0.040 -0.482 -0.497 RESID 25 (R): 1.355 -0.029 -0.234 -0.207 0.155 -0.362 RESID 26 (N): 0.231 -0.044 0.287 -0.316 0.595 0.380 RESID 27 (G): -1.220 ----- 1.384 -0.228 ----- -0.233 RESID 28 (D): -0.828 -0.122 -0.046 0.481 0.263 -0.452 RESID 29 (C): -2.041 -0.311 -1.422 -5.161 7.188 -0.280 RESID 30 (D): -2.121 0.145 -0.848 -1.689 0.986 -0.676 RESID 31 (N): -0.732 0.021 1.190 -1.063 -0.105 -0.582 RESID 32 (D): 1.977 0.035 0.510 0.165 -0.417 0.381 RESID 33 (D): -0.934 0.107 0.006 -0.335 -0.863 0.013 RESID 34 (K): -0.594 0.323 -1.909 -1.782 0.739 0.214 RESID 35 (L): -1.058 0.113 1.491 -0.075 0.633 -1.036 RESID 36 (L): 0.615 0.178 1.668 -0.441 -1.222 0.226 RESID 37 (E): 1.069 0.019 -0.049 -0.365 0.256 -0.105 RESID 38 (M): -0.223 0.071 -0.163 -0.669 3.034 0.554 RESID 39 (G): 0.104 ----- -1.561 -0.596 ----- 0.327 RESID 40 (Y): -2.701 0.166 0.333 -1.140 -0.713 -0.320 RESID 41 (Y): -1.493 0.033 1.290 -1.312 1.221 -0.185 RESID 42 (C): -0.691 0.719 ----- -4.070 14.849 0.236 RESID 43 (P): ----- -0.443 0.593 0.161 -1.752 ----- RESID 44 (V): 0.457 0.044 2.189 -0.288 -0.627 0.056 RESID 45 (T): 6.542 -0.164 0.607 1.976 -0.359 0.828 RESID 46 (C): -5.985 0.314 -0.335 -7.643 6.198 0.466 RESID 47 (G): 1.012 ----- 0.736 1.063 ----- 0.244 RESID 48 (F): 1.716 -0.027 -0.612 -2.545 -2.268 0.349 RESID 49 (C): -4.144 0.182 -1.344 -4.330 14.179 -0.000 RESID 50 (E): -0.124 -0.021 ----- -2.120 -0.475 -0.326 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 48 Average Difference: -0.200 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 52 Average Difference: -0.053 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 47 Average Difference: -0.019 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 49 Average Difference: 0.933 +/- 1.759 ppm DATA CS_STAT_INFO CB RMS: 4.176 ppm Count: 46 Average Difference: -1.343 +/- 3.998 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 48 Average Difference: -0.064 +/- 0.465 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.940 -0.101 RESID 2 (D): HA 4.685 4.685 4.736 -0.051 RESID 2 (D): C 175.735 175.735 177.750 -2.015 RESID 2 (D): CA 53.965 53.965 53.682 0.283 RESID 2 (D): CB 41.031 41.031 41.557 -0.526 RESID 2 (D): H 8.735 8.735 8.235 0.500 RESID 3 (I): N 121.374 121.374 122.892 -1.518 RESID 3 (I): HA 4.109 4.109 3.904 0.205 RESID 3 (I): C 176.131 176.131 176.777 -0.646 RESID 3 (I): CA 60.961 60.961 62.416 -1.454 RESID 3 (I): CB 38.238 38.238 38.012 0.226 RESID 3 (I): H 8.204 8.204 8.571 -0.367 RESID 4 (R): N 124.665 124.665 120.095 4.570 RESID 4 (R): HA 4.361 4.361 4.241 0.120 RESID 4 (R): C 176.279 176.279 177.786 -1.507 RESID 4 (R): CA 55.740 55.740 57.960 -2.220 RESID 4 (R): CB 30.577 30.577 29.653 0.924 RESID 4 (R): H 8.378 8.378 8.116 0.262 RESID 5 (T): N 114.675 114.675 114.677 -0.002 RESID 5 (T): HA 4.340 4.340 4.316 0.024 RESID 5 (T): C 174.362 174.362 174.446 -0.084 RESID 5 (T): CA 61.127 61.127 62.965 -1.838 RESID 5 (T): CB 69.840 69.840 68.692 1.148 RESID 5 (T): H 8.200 8.200 7.444 0.756 RESID 6 (A): N 125.610 125.610 123.466 2.144 RESID 6 (A): HA 4.249 4.249 4.497 -0.248 RESID 6 (A): C 177.708 177.708 176.145 1.563 RESID 6 (A): CA 52.596 52.596 51.218 1.378 RESID 6 (A): CB 18.902 18.902 18.619 0.283 RESID 6 (A): H 8.308 8.308 7.312 0.996 RESID 7 (A): N 122.285 122.285 122.029 0.256 RESID 7 (A): HA 4.214 4.214 4.007 0.207 RESID 7 (A): C 177.679 177.679 176.685 0.994 RESID 7 (A): CA 52.554 52.554 52.812 -0.258 RESID 7 (A): CB 18.895 18.895 18.134 0.761 RESID 7 (A): H 8.158 8.158 7.435 0.723 RESID 8 (D): N 118.260 118.260 119.442 -1.182 RESID 8 (D): HA 4.565 4.565 4.739 -0.174 RESID 8 (D): C 176.337 176.337 176.978 -0.641 RESID 8 (D): CA 53.840 53.840 55.134 -1.294 RESID 8 (D): CB 40.532 40.532 40.747 -0.215 RESID 8 (D): H 8.143 8.143 8.551 -0.408 RESID 9 (M): N 120.030 120.030 117.711 2.319 RESID 9 (M): HA 4.394 4.394 4.582 -0.188 RESID 9 (M): C 176.396 176.396 176.434 -0.038 RESID 9 (M): CA 55.336 55.336 54.831 0.505 RESID 9 (M): CB 32.471 32.471 32.105 0.366 RESID 9 (M): H 8.141 8.141 7.973 0.168 RESID 10 (E): N 120.623 120.623 118.882 1.741 RESID 10 (E): HA 4.154 4.154 4.064 0.090 RESID 10 (E): C 176.190 176.190 175.939 0.251 RESID 10 (E): CA 56.674 56.674 57.535 -0.861 RESID 10 (E): CB 29.607 29.607 29.889 -0.282 RESID 10 (E): H 8.292 8.292 8.268 0.024 RESID 11 (H): N 117.798 117.798 118.561 -0.763 RESID 11 (H): HA 4.674 4.674 4.673 0.001 RESID 11 (H): C 173.434 173.434 174.240 -0.806 RESID 11 (H): CA 54.260 54.260 56.373 -2.112 RESID 11 (H): CB 28.816 28.816 30.293 -1.477 RESID 11 (H): H 8.230 8.230 7.635 0.595 RESID 12 (C): N 123.037 123.037 123.286 -0.249 RESID 12 (C): HA 4.480 4.480 4.729 -0.249 RESID 12 (C): C 171.960 171.960 172.844 -0.884 RESID 12 (C): CA 55.284 55.284 58.442 -3.158 RESID 12 (C): CB 41.280 41.280 29.607 11.673 RESID 12 (C): H 8.568 8.568 8.408 0.160 RESID 13 (A): N 126.606 126.606 124.833 1.773 RESID 13 (A): HA 4.423 4.423 4.558 -0.135 RESID 13 (A): C 175.866 175.866 175.616 0.250 RESID 13 (A): CA 51.636 51.636 50.943 0.693 RESID 13 (A): CB 21.355 21.355 21.793 -0.438 RESID 13 (A): H 7.778 7.778 8.270 -0.492 RESID 14 (D): N 121.969 121.969 119.949 2.020 RESID 14 (D): HA 4.923 4.923 4.507 0.416 RESID 14 (D): C 177.310 177.310 176.043 1.267 RESID 14 (D): CA 53.827 53.827 52.644 1.183 RESID 14 (D): CB 40.869 40.869 40.999 -0.130 RESID 14 (D): H 8.604 8.604 8.380 0.224 RESID 15 (E): N 125.948 125.948 121.989 3.959 RESID 15 (E): HA 4.314 4.314 4.208 0.106 RESID 15 (E): C 177.531 177.531 176.688 0.843 RESID 15 (E): CA 56.341 56.341 56.438 -0.097 RESID 15 (E): CB 29.836 29.836 30.646 -0.810 RESID 15 (E): H 9.520 9.520 8.511 1.009 RESID 16 (K): N 126.434 126.434 122.967 3.467 RESID 16 (K): HA 4.167 4.167 4.226 -0.059 RESID 16 (K): C 177.399 177.399 176.711 0.688 RESID 16 (K): CA 58.312 58.312 58.425 -0.113 RESID 16 (K): CB 32.303 32.303 32.588 -0.285 RESID 16 (K): H 8.591 8.591 8.464 0.127 RESID 17 (N): N 115.939 115.939 117.172 -1.233 RESID 17 (N): HA 4.742 4.742 4.729 0.013 RESID 17 (N): C 173.861 173.861 174.647 -0.786 RESID 17 (N): CA 53.245 53.245 53.610 -0.365 RESID 17 (N): CB 37.964 37.964 38.639 -0.675 RESID 17 (N): H 9.019 9.019 8.217 0.802 RESID 18 (F): N 122.971 122.971 119.901 3.070 RESID 18 (F): HA 4.249 4.249 4.495 -0.246 RESID 18 (F): C 174.716 174.716 174.412 0.304 RESID 18 (F): CA 57.809 57.809 57.321 0.488 RESID 18 (F): CB 41.528 41.528 41.572 -0.044 RESID 18 (F): H 7.851 7.851 7.624 0.227 RESID 19 (D): N 126.991 126.991 127.611 -0.620 RESID 19 (D): HA 4.882 4.882 4.669 0.213 RESID 19 (D): C 176.264 176.264 176.115 0.149 RESID 19 (D): CA 51.600 51.600 53.586 -1.986 RESID 19 (D): CB 38.276 38.276 39.062 -0.785 RESID 19 (D): H 8.001 8.001 8.097 -0.096 RESID 20 (C): N 125.111 125.111 122.415 2.696 RESID 20 (C): HA 4.764 4.764 4.532 0.232 RESID 20 (C): C 176.853 176.853 176.410 0.443 RESID 20 (C): CA 57.204 57.204 61.100 -3.897 RESID 20 (C): CB 38.893 38.893 27.177 11.716 RESID 20 (C): H 8.487 8.487 8.310 0.177 RESID 21 (R): N 121.691 121.691 121.083 0.608 RESID 21 (R): HA 3.963 3.963 4.048 -0.085 RESID 21 (R): C 178.814 178.814 178.067 0.747 RESID 21 (R): CA 59.324 59.324 59.308 0.016 RESID 21 (R): CB 28.789 28.789 29.605 -0.816 RESID 21 (R): H 8.632 8.632 8.479 0.153 RESID 22 (R): N 121.608 121.608 118.280 3.328 RESID 22 (R): HA 3.854 3.854 4.073 -0.219 RESID 22 (R): C 178.224 178.224 178.281 -0.057 RESID 22 (R): CA 58.746 58.746 59.395 -0.649 RESID 22 (R): CB 29.730 29.730 29.787 -0.057 RESID 22 (R): H 7.715 7.715 8.368 -0.653 RESID 23 (S): N 116.868 116.868 116.451 0.417 RESID 23 (S): HA 4.343 4.343 4.246 0.097 RESID 23 (S): C 176.057 176.057 176.570 -0.513 RESID 23 (S): CA 63.704 63.704 62.204 1.500 RESID 23 (S): CB 63.778 63.778 63.007 0.771 RESID 23 (S): H 7.396 7.396 8.173 -0.777 RESID 24 (L): N 122.517 122.517 123.514 -0.997 RESID 24 (L): HA 4.217 4.217 4.212 0.005 RESID 24 (L): C 181.511 181.511 178.753 2.758 RESID 24 (L): CA 57.641 57.641 57.666 -0.025 RESID 24 (L): CB 41.548 41.548 41.940 -0.392 RESID 24 (L): H 8.359 8.359 8.559 -0.200 RESID 25 (R): N 120.439 120.439 118.937 1.502 RESID 25 (R): HA 4.043 4.043 4.053 -0.010 RESID 25 (R): C 177.458 177.458 177.719 -0.261 RESID 25 (R): CA 58.463 58.463 58.673 -0.210 RESID 25 (R): CB 29.743 29.743 29.543 0.200 RESID 25 (R): H 8.055 8.055 8.167 -0.112 RESID 26 (N): N 116.132 116.132 115.910 0.222 RESID 26 (N): HA 4.699 4.699 4.727 -0.028 RESID 26 (N): C 175.704 175.704 175.538 0.166 RESID 26 (N): CA 52.841 52.841 53.173 -0.332 RESID 26 (N): CB 38.803 38.803 38.163 0.641 RESID 26 (N): H 8.145 8.145 7.778 0.367 RESID 27 (G): N 106.366 106.366 107.436 -1.070 RESID 27 (G): C 177.045 177.045 175.600 1.445 RESID 27 (G): CA 45.643 45.643 45.808 -0.165 RESID 27 (G): H 7.682 7.682 7.996 -0.314 RESID 28 (D): N 120.906 120.906 121.633 -0.727 RESID 28 (D): HA 4.346 4.346 4.464 -0.118 RESID 28 (D): C 177.885 177.885 177.936 -0.051 RESID 28 (D): CA 57.373 57.373 56.898 0.475 RESID 28 (D): CB 41.212 41.212 40.941 0.271 RESID 28 (D): H 8.422 8.422 8.717 -0.295 RESID 29 (C): N 112.883 112.883 114.601 -1.718 RESID 29 (C): HA 4.223 4.223 4.478 -0.255 RESID 29 (C): C 174.539 174.539 175.728 -1.189 RESID 29 (C): CA 54.702 54.702 59.919 -5.216 RESID 29 (C): CB 33.480 33.480 26.553 6.927 RESID 29 (C): H 8.230 8.230 8.489 -0.259 RESID 30 (D): N 115.191 115.191 117.478 -2.287 RESID 30 (D): HA 4.905 4.905 4.758 0.147 RESID 30 (D): C 174.245 174.245 175.162 -0.917 RESID 30 (D): CA 52.794 52.794 54.312 -1.518 RESID 30 (D): CB 42.028 42.028 41.017 1.011 RESID 30 (D): H 7.303 7.303 7.959 -0.656 RESID 31 (N): N 119.001 119.001 119.247 -0.246 RESID 31 (N): HA 4.826 4.826 4.842 -0.016 RESID 31 (N): C 176.706 176.706 176.105 0.601 RESID 31 (N): CA 51.456 51.456 52.389 -0.933 RESID 31 (N): CB 39.474 39.474 39.476 -0.002 RESID 31 (N): H 7.137 7.137 7.655 -0.518 RESID 32 (D): N 128.541 128.541 127.182 1.359 RESID 32 (D): HA 4.350 4.350 4.342 0.008 RESID 32 (D): C 177.752 177.752 177.022 0.730 RESID 32 (D): CA 57.559 57.559 57.249 0.309 RESID 32 (D): CB 40.323 40.323 40.620 -0.297 RESID 32 (D): H 9.301 9.301 8.968 0.333 RESID 33 (D): N 117.374 117.374 118.073 -0.699 RESID 33 (D): HA 4.591 4.591 4.505 0.086 RESID 33 (D): C 177.369 177.369 177.239 0.130 RESID 33 (D): CA 56.029 56.029 56.034 -0.005 RESID 33 (D): CB 40.487 40.487 41.203 -0.716 RESID 33 (D): H 8.350 8.350 8.047 0.303 RESID 34 (K): N 116.891 116.891 117.548 -0.657 RESID 34 (K): HA 4.817 4.817 4.534 0.283 RESID 34 (K): C 175.969 175.969 178.062 -2.093 RESID 34 (K): CA 54.197 54.197 55.915 -1.718 RESID 34 (K): CB 33.697 33.697 33.093 0.604 RESID 34 (K): H 7.923 7.923 7.781 0.142 RESID 35 (L): N 121.373 121.373 122.462 -1.089 RESID 35 (L): HA 4.120 4.120 4.144 -0.024 RESID 35 (L): C 179.683 179.683 178.323 1.360 RESID 35 (L): CA 58.767 58.767 58.897 -0.130 RESID 35 (L): CB 42.354 42.354 41.767 0.588 RESID 35 (L): H 7.205 7.205 8.217 -1.012 RESID 36 (L): N 119.471 119.471 119.134 0.337 RESID 36 (L): HA 4.025 4.025 3.958 0.067 RESID 36 (L): C 179.890 179.890 178.254 1.636 RESID 36 (L): CA 57.683 57.683 58.300 -0.617 RESID 36 (L): CB 40.586 40.586 41.846 -1.260 RESID 36 (L): H 8.348 8.348 8.137 0.211 RESID 37 (E): N 120.392 120.392 119.294 1.098 RESID 37 (E): HA 4.061 4.061 4.064 -0.003 RESID 37 (E): C 179.035 179.035 179.123 -0.088 RESID 37 (E): CA 59.318 59.318 59.679 -0.361 RESID 37 (E): CB 29.679 29.679 29.413 0.266 RESID 37 (E): H 8.097 8.097 8.258 -0.161 RESID 38 (M): N 118.342 118.342 118.597 -0.255 RESID 38 (M): HA 4.445 4.445 4.358 0.087 RESID 38 (M): C 179.256 179.256 179.462 -0.206 RESID 38 (M): CA 56.610 56.610 57.179 -0.569 RESID 38 (M): CB 34.840 34.840 31.739 3.101 RESID 38 (M): H 9.155 9.155 8.675 0.480 RESID 39 (G): N 106.622 106.622 106.638 -0.016 RESID 39 (G): C 173.758 173.758 175.413 -1.655 RESID 39 (G): CA 46.432 46.432 47.135 -0.703 RESID 39 (G): H 8.440 8.440 8.432 0.008 RESID 40 (Y): N 118.149 118.149 120.925 -2.776 RESID 40 (Y): HA 4.346 4.346 4.203 0.143 RESID 40 (Y): C 177.030 177.030 176.652 0.378 RESID 40 (Y): CA 59.352 59.352 60.549 -1.197 RESID 40 (Y): CB 38.824 38.824 39.556 -0.732 RESID 40 (Y): H 7.273 7.273 7.684 -0.411 RESID 41 (Y): N 114.236 114.236 115.843 -1.607 RESID 41 (Y): HA 4.264 4.264 4.260 0.004 RESID 41 (Y): C 176.735 176.735 175.466 1.269 RESID 41 (Y): CA 60.472 60.472 61.779 -1.307 RESID 41 (Y): CB 40.328 40.328 39.242 1.086 RESID 41 (Y): H 8.406 8.406 8.611 -0.205 RESID 42 (C): N 114.860 114.860 115.650 -0.790 RESID 42 (C): HA 5.867 5.867 5.122 0.746 RESID 42 (C): CA 52.180 52.180 56.076 -3.896 RESID 42 (C): CB 42.060 42.060 27.142 14.918 RESID 42 (C): H 8.263 8.263 7.879 0.384 RESID 43 (P): HA 4.110 4.110 4.351 -0.241 RESID 43 (P): C 178.696 178.696 178.021 0.675 RESID 43 (P): CA 65.933 65.933 65.558 0.375 RESID 43 (P): CB 30.667 30.667 32.455 -1.788 RESID 44 (V): N 119.320 119.320 118.544 0.776 RESID 44 (V): HA 3.950 3.950 4.063 -0.113 RESID 44 (V): C 181.231 181.231 178.448 2.783 RESID 44 (V): CA 65.088 65.088 65.718 -0.630 RESID 44 (V): CB 31.012 31.012 31.519 -0.507 RESID 44 (V): H 7.765 7.765 8.168 -0.403 RESID 45 (T): N 123.436 123.436 115.133 8.303 RESID 45 (T): HA 3.932 3.932 4.057 -0.125 RESID 45 (T): C 176.057 176.057 175.008 1.049 RESID 45 (T): CA 68.006 68.006 65.234 2.772 RESID 45 (T): CB 68.067 68.067 68.148 -0.081 RESID 45 (T): H 9.493 9.493 7.901 1.592 RESID 46 (C): N 111.562 111.562 117.757 -6.195 RESID 46 (C): HA 4.704 4.704 4.276 0.428 RESID 46 (C): C 174.893 174.893 175.076 -0.183 RESID 46 (C): CA 51.191 51.191 58.235 -7.044 RESID 46 (C): CB 33.122 33.122 26.213 6.909 RESID 46 (C): H 8.217 8.217 7.561 0.656 RESID 47 (G): N 108.271 108.271 107.589 0.682 RESID 47 (G): C 175.247 175.247 174.863 0.384 RESID 47 (G): CA 46.221 46.221 45.515 0.706 RESID 47 (G): H 7.634 7.634 7.476 0.158 RESID 48 (F): N 119.119 119.119 116.720 2.399 RESID 48 (F): HA 4.711 4.711 4.836 -0.125 RESID 48 (F): C 175.748 175.748 176.189 -0.441 RESID 48 (F): CA 55.736 55.736 56.659 -0.923 RESID 48 (F): CB 37.919 37.919 40.110 -2.191 RESID 48 (F): H 8.782 8.782 8.617 0.165 RESID 49 (C): N 113.564 113.564 117.122 -3.558 RESID 49 (C): HA 4.809 4.809 4.872 -0.063 RESID 49 (C): C 171.710 171.710 172.908 -1.198 RESID 49 (C): CA 53.634 53.634 57.655 -4.021 RESID 49 (C): CB 45.018 45.018 30.893 14.125 RESID 49 (C): H 7.766 7.766 7.953 -0.187 RESID 50 (E): N 121.996 121.996 121.927 0.069 RESID 50 (E): HA 4.783 4.783 4.803 -0.020 RESID 50 (E): CA 52.381 52.381 54.129 -1.748 RESID 50 (E): CB 30.194 30.194 29.480 0.714 RESID 50 (E): H 8.507 8.507 8.649 -0.142 N HA C CA CB H RESID 3 (I): -1.518 0.205 -0.646 -1.454 0.226 -0.367 RESID 4 (R): 4.570 0.120 -1.507 -2.220 0.924 0.262 RESID 5 (T): -0.002 0.024 -0.084 -1.838 1.148 0.756 RESID 6 (A): 2.144 -0.248 1.563 1.378 0.283 0.996 RESID 7 (A): 0.256 0.207 0.994 -0.258 0.761 0.723 RESID 8 (D): -1.182 -0.174 -0.641 -1.294 -0.215 -0.408 RESID 9 (M): 2.319 -0.188 -0.038 0.505 0.366 0.168 RESID 10 (E): 1.741 0.090 0.251 -0.861 -0.282 0.024 RESID 11 (H): -0.763 0.001 -0.806 -2.112 -1.477 0.595 RESID 12 (C): -0.249 -0.249 -0.884 -3.158 11.673 0.160 RESID 13 (A): 1.773 -0.135 0.250 0.693 -0.438 -0.492 RESID 14 (D): 2.020 0.416 1.267 1.183 -0.130 0.224 RESID 15 (E): 3.959 0.106 0.843 -0.097 -0.810 1.009 RESID 16 (K): 3.467 -0.059 0.688 -0.113 -0.285 0.127 RESID 17 (N): -1.233 0.013 -0.786 -0.365 -0.675 0.802 RESID 18 (F): 3.070 -0.246 0.304 0.488 -0.044 0.227 RESID 19 (D): -0.620 0.213 0.149 -1.986 -0.785 -0.096 RESID 20 (C): 2.696 0.232 0.443 -3.897 11.716 0.177 RESID 21 (R): 0.608 -0.085 0.747 0.016 -0.816 0.153 RESID 22 (R): 3.328 -0.219 -0.057 -0.649 -0.057 -0.653 RESID 23 (S): 0.417 0.097 -0.513 1.500 0.771 -0.777 RESID 24 (L): -0.997 0.005 2.758 -0.025 -0.392 -0.200 RESID 25 (R): 1.502 -0.010 -0.261 -0.210 0.200 -0.112 RESID 26 (N): 0.222 -0.028 0.166 -0.332 0.641 0.367 RESID 27 (G): -1.070 ----- 1.445 -0.165 ----- -0.314 RESID 28 (D): -0.727 -0.118 -0.051 0.475 0.271 -0.295 RESID 29 (C): -1.718 -0.255 -1.189 -5.216 6.927 -0.259 RESID 30 (D): -2.287 0.147 -0.917 -1.518 1.011 -0.656 RESID 31 (N): -0.246 -0.016 0.601 -0.933 -0.002 -0.518 RESID 32 (D): 1.359 0.008 0.730 0.309 -0.297 0.333 RESID 33 (D): -0.699 0.086 0.130 -0.005 -0.716 0.303 RESID 34 (K): -0.657 0.283 -2.093 -1.718 0.604 0.142 RESID 35 (L): -1.089 -0.024 1.360 -0.130 0.588 -1.012 RESID 36 (L): 0.337 0.067 1.636 -0.617 -1.260 0.211 RESID 37 (E): 1.098 -0.003 -0.088 -0.361 0.266 -0.161 RESID 38 (M): -0.255 0.087 -0.206 -0.569 3.101 0.480 RESID 39 (G): -0.016 ----- -1.655 -0.703 ----- 0.008 RESID 40 (Y): -2.776 0.143 0.378 -1.197 -0.732 -0.411 RESID 41 (Y): -1.607 0.004 1.269 -1.307 1.086 -0.205 RESID 42 (C): -0.790 0.746 ----- -3.896 14.918 0.384 RESID 43 (P): ----- -0.241 0.675 0.375 -1.788 ----- RESID 44 (V): 0.776 -0.113 2.783 -0.630 -0.507 -0.403 RESID 45 (T): 8.303 -0.125 1.049 2.772 -0.081 1.592 RESID 46 (C): -6.195 0.428 -0.183 -7.044 6.909 0.656 RESID 47 (G): 0.682 ----- 0.384 0.706 ----- 0.158 RESID 48 (F): 2.399 -0.125 -0.441 -0.923 -2.191 0.165 RESID 49 (C): -3.558 -0.063 -1.198 -4.021 14.125 -0.187 RESID 50 (E): 0.069 -0.020 ----- -1.748 0.714 -0.142 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 48 Average Difference: -0.391 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 52 Average Difference: -0.043 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 47 Average Difference: -0.141 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 49 Average Difference: 0.875 +/- 1.756 ppm DATA CS_STAT_INFO CB RMS: 4.235 ppm Count: 46 Average Difference: -1.407 +/- 4.038 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 48 Average Difference: -0.084 +/- 0.509 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.852 -0.013 RESID 2 (D): HA 4.685 4.685 4.681 0.004 RESID 2 (D): C 175.735 175.735 177.394 -1.659 RESID 2 (D): CA 53.965 53.965 53.175 0.790 RESID 2 (D): CB 41.031 41.031 42.234 -1.203 RESID 2 (D): H 8.735 8.735 8.158 0.577 RESID 3 (I): N 121.374 121.374 120.490 0.884 RESID 3 (I): HA 4.109 4.109 3.996 0.113 RESID 3 (I): C 176.131 176.131 177.330 -1.199 RESID 3 (I): CA 60.961 60.961 61.845 -0.884 RESID 3 (I): CB 38.238 38.238 37.534 0.704 RESID 3 (I): H 8.204 8.204 8.405 -0.201 RESID 4 (R): N 124.665 124.665 120.110 4.555 RESID 4 (R): HA 4.361 4.361 4.261 0.100 RESID 4 (R): C 176.279 176.279 177.942 -1.663 RESID 4 (R): CA 55.740 55.740 57.725 -1.986 RESID 4 (R): CB 30.577 30.577 29.444 1.133 RESID 4 (R): H 8.378 8.378 8.122 0.256 RESID 5 (T): N 114.675 114.675 115.090 -0.415 RESID 5 (T): HA 4.340 4.340 4.230 0.110 RESID 5 (T): C 174.362 174.362 174.956 -0.594 RESID 5 (T): CA 61.127 61.127 62.966 -1.839 RESID 5 (T): CB 69.840 69.840 68.438 1.402 RESID 5 (T): H 8.200 8.200 7.536 0.664 RESID 6 (A): N 125.610 125.610 123.503 2.107 RESID 6 (A): HA 4.249 4.249 4.291 -0.042 RESID 6 (A): C 177.708 177.708 177.605 0.103 RESID 6 (A): CA 52.596 52.596 52.079 0.517 RESID 6 (A): CB 18.902 18.902 19.053 -0.151 RESID 6 (A): H 8.308 8.308 7.259 1.049 RESID 7 (A): N 122.285 122.285 122.303 -0.018 RESID 7 (A): HA 4.214 4.214 4.327 -0.113 RESID 7 (A): C 177.679 177.679 177.694 -0.015 RESID 7 (A): CA 52.554 52.554 52.525 0.029 RESID 7 (A): CB 18.895 18.895 19.480 -0.585 RESID 7 (A): H 8.158 8.158 7.320 0.838 RESID 8 (D): N 118.260 118.260 122.636 -4.376 RESID 8 (D): HA 4.565 4.565 4.754 -0.189 RESID 8 (D): C 176.337 176.337 176.869 -0.532 RESID 8 (D): CA 53.840 53.840 54.759 -0.919 RESID 8 (D): CB 40.532 40.532 40.982 -0.450 RESID 8 (D): H 8.143 8.143 8.688 -0.545 RESID 9 (M): N 120.030 120.030 117.264 2.766 RESID 9 (M): HA 4.394 4.394 4.550 -0.156 RESID 9 (M): C 176.396 176.396 176.808 -0.412 RESID 9 (M): CA 55.336 55.336 54.001 1.335 RESID 9 (M): CB 32.471 32.471 30.796 1.675 RESID 9 (M): H 8.141 8.141 8.089 0.052 RESID 10 (E): N 120.623 120.623 118.821 1.802 RESID 10 (E): HA 4.154 4.154 4.112 0.042 RESID 10 (E): C 176.190 176.190 175.956 0.234 RESID 10 (E): CA 56.674 56.674 57.265 -0.591 RESID 10 (E): CB 29.607 29.607 29.762 -0.155 RESID 10 (E): H 8.292 8.292 8.512 -0.220 RESID 11 (H): N 117.798 117.798 119.175 -1.377 RESID 11 (H): HA 4.674 4.674 4.679 -0.005 RESID 11 (H): C 173.434 173.434 174.462 -1.028 RESID 11 (H): CA 54.260 54.260 56.649 -2.389 RESID 11 (H): CB 28.816 28.816 29.977 -1.161 RESID 11 (H): H 8.230 8.230 7.582 0.648 RESID 12 (C): N 123.037 123.037 123.121 -0.084 RESID 12 (C): HA 4.480 4.480 4.751 -0.271 RESID 12 (C): C 171.960 171.960 172.969 -1.009 RESID 12 (C): CA 55.284 55.284 58.390 -3.106 RESID 12 (C): CB 41.280 41.280 29.872 11.408 RESID 12 (C): H 8.568 8.568 8.342 0.226 RESID 13 (A): N 126.606 126.606 124.863 1.743 RESID 13 (A): HA 4.423 4.423 4.609 -0.186 RESID 13 (A): C 175.866 175.866 175.890 -0.024 RESID 13 (A): CA 51.636 51.636 51.085 0.551 RESID 13 (A): CB 21.355 21.355 21.630 -0.275 RESID 13 (A): H 7.778 7.778 8.301 -0.523 RESID 14 (D): N 121.969 121.969 120.875 1.094 RESID 14 (D): HA 4.923 4.923 4.525 0.398 RESID 14 (D): C 177.310 177.310 175.676 1.634 RESID 14 (D): CA 53.827 53.827 53.104 0.723 RESID 14 (D): CB 40.869 40.869 41.557 -0.688 RESID 14 (D): H 8.604 8.604 8.431 0.173 RESID 15 (E): N 125.948 125.948 120.313 5.635 RESID 15 (E): HA 4.314 4.314 4.308 0.006 RESID 15 (E): C 177.531 177.531 177.394 0.137 RESID 15 (E): CA 56.341 56.341 56.840 -0.499 RESID 15 (E): CB 29.836 29.836 30.975 -1.139 RESID 15 (E): H 9.520 9.520 8.544 0.976 RESID 16 (K): N 126.434 126.434 125.089 1.345 RESID 16 (K): HA 4.167 4.167 4.221 -0.054 RESID 16 (K): C 177.399 177.399 176.622 0.777 RESID 16 (K): CA 58.312 58.312 58.607 -0.295 RESID 16 (K): CB 32.303 32.303 32.412 -0.109 RESID 16 (K): H 8.591 8.591 8.604 -0.013 RESID 17 (N): N 115.939 115.939 116.745 -0.806 RESID 17 (N): HA 4.742 4.742 4.745 -0.003 RESID 17 (N): C 173.861 173.861 174.560 -0.699 RESID 17 (N): CA 53.245 53.245 53.430 -0.185 RESID 17 (N): CB 37.964 37.964 38.781 -0.817 RESID 17 (N): H 9.019 9.019 8.137 0.882 RESID 18 (F): N 122.971 122.971 120.460 2.511 RESID 18 (F): HA 4.249 4.249 4.561 -0.312 RESID 18 (F): C 174.716 174.716 173.977 0.739 RESID 18 (F): CA 57.809 57.809 56.995 0.814 RESID 18 (F): CB 41.528 41.528 41.240 0.288 RESID 18 (F): H 7.851 7.851 7.579 0.272 RESID 19 (D): N 126.991 126.991 128.131 -1.140 RESID 19 (D): HA 4.882 4.882 4.643 0.239 RESID 19 (D): C 176.264 176.264 176.226 0.038 RESID 19 (D): CA 51.600 51.600 53.635 -2.035 RESID 19 (D): CB 38.276 38.276 39.059 -0.783 RESID 19 (D): H 8.001 8.001 8.199 -0.198 RESID 20 (C): N 125.111 125.111 122.663 2.448 RESID 20 (C): HA 4.764 4.764 4.664 0.100 RESID 20 (C): C 176.853 176.853 176.670 0.183 RESID 20 (C): CA 57.204 57.204 61.044 -3.840 RESID 20 (C): CB 38.893 38.893 27.380 11.513 RESID 20 (C): H 8.487 8.487 8.313 0.174 RESID 21 (R): N 121.691 121.691 121.068 0.623 RESID 21 (R): HA 3.963 3.963 4.031 -0.068 RESID 21 (R): C 178.814 178.814 178.027 0.787 RESID 21 (R): CA 59.324 59.324 59.528 -0.203 RESID 21 (R): CB 28.789 28.789 29.688 -0.898 RESID 21 (R): H 8.632 8.632 8.481 0.151 RESID 22 (R): N 121.608 121.608 118.197 3.411 RESID 22 (R): HA 3.854 3.854 4.063 -0.209 RESID 22 (R): C 178.224 178.224 178.320 -0.096 RESID 22 (R): CA 58.746 58.746 59.410 -0.664 RESID 22 (R): CB 29.730 29.730 29.878 -0.148 RESID 22 (R): H 7.715 7.715 8.380 -0.665 RESID 23 (S): N 116.868 116.868 115.725 1.143 RESID 23 (S): HA 4.343 4.343 4.276 0.067 RESID 23 (S): C 176.057 176.057 176.736 -0.679 RESID 23 (S): CA 63.704 63.704 61.782 1.922 RESID 23 (S): CB 63.778 63.778 63.579 0.199 RESID 23 (S): H 7.396 7.396 8.031 -0.635 RESID 24 (L): N 122.517 122.517 124.611 -2.094 RESID 24 (L): HA 4.217 4.217 4.289 -0.072 RESID 24 (L): C 181.511 181.511 178.882 2.629 RESID 24 (L): CA 57.641 57.641 57.670 -0.029 RESID 24 (L): CB 41.548 41.548 42.032 -0.484 RESID 24 (L): H 8.359 8.359 8.741 -0.382 RESID 25 (R): N 120.439 120.439 119.079 1.360 RESID 25 (R): HA 4.043 4.043 4.064 -0.021 RESID 25 (R): C 177.458 177.458 177.639 -0.181 RESID 25 (R): CA 58.463 58.463 58.693 -0.230 RESID 25 (R): CB 29.743 29.743 29.545 0.198 RESID 25 (R): H 8.055 8.055 8.443 -0.388 RESID 26 (N): N 116.132 116.132 115.778 0.354 RESID 26 (N): HA 4.699 4.699 4.747 -0.048 RESID 26 (N): C 175.704 175.704 175.471 0.233 RESID 26 (N): CA 52.841 52.841 53.118 -0.277 RESID 26 (N): CB 38.803 38.803 38.257 0.546 RESID 26 (N): H 8.145 8.145 7.666 0.479 RESID 27 (G): N 106.366 106.366 107.612 -1.246 RESID 27 (G): C 177.045 177.045 175.648 1.397 RESID 27 (G): CA 45.643 45.643 45.804 -0.161 RESID 27 (G): H 7.682 7.682 8.005 -0.323 RESID 28 (D): N 120.906 120.906 121.759 -0.853 RESID 28 (D): HA 4.346 4.346 4.457 -0.111 RESID 28 (D): C 177.885 177.885 177.963 -0.078 RESID 28 (D): CA 57.373 57.373 57.005 0.368 RESID 28 (D): CB 41.212 41.212 40.952 0.260 RESID 28 (D): H 8.422 8.422 8.883 -0.461 RESID 29 (C): N 112.883 112.883 114.680 -1.797 RESID 29 (C): HA 4.223 4.223 4.535 -0.312 RESID 29 (C): C 174.539 174.539 175.765 -1.226 RESID 29 (C): CA 54.702 54.702 59.967 -5.265 RESID 29 (C): CB 33.480 33.480 26.561 6.918 RESID 29 (C): H 8.230 8.230 8.512 -0.282 RESID 30 (D): N 115.191 115.191 117.396 -2.205 RESID 30 (D): HA 4.905 4.905 4.759 0.146 RESID 30 (D): C 174.245 174.245 175.155 -0.910 RESID 30 (D): CA 52.794 52.794 54.285 -1.491 RESID 30 (D): CB 42.028 42.028 41.069 0.959 RESID 30 (D): H 7.303 7.303 8.079 -0.776 RESID 31 (N): N 119.001 119.001 119.390 -0.389 RESID 31 (N): HA 4.826 4.826 4.830 -0.004 RESID 31 (N): C 176.706 176.706 176.159 0.547 RESID 31 (N): CA 51.456 51.456 52.444 -0.988 RESID 31 (N): CB 39.474 39.474 39.451 0.023 RESID 31 (N): H 7.137 7.137 7.694 -0.557 RESID 32 (D): N 128.541 128.541 127.284 1.257 RESID 32 (D): HA 4.350 4.350 4.327 0.023 RESID 32 (D): C 177.752 177.752 177.036 0.716 RESID 32 (D): CA 57.559 57.559 57.230 0.329 RESID 32 (D): CB 40.323 40.323 40.590 -0.267 RESID 32 (D): H 9.301 9.301 8.989 0.312 RESID 33 (D): N 117.374 117.374 117.973 -0.599 RESID 33 (D): HA 4.591 4.591 4.491 0.100 RESID 33 (D): C 177.369 177.369 177.159 0.210 RESID 33 (D): CA 56.029 56.029 55.871 0.158 RESID 33 (D): CB 40.487 40.487 41.150 -0.663 RESID 33 (D): H 8.350 8.350 8.247 0.103 RESID 34 (K): N 116.891 116.891 117.375 -0.484 RESID 34 (K): HA 4.817 4.817 4.541 0.276 RESID 34 (K): C 175.969 175.969 177.971 -2.002 RESID 34 (K): CA 54.197 54.197 55.839 -1.642 RESID 34 (K): CB 33.697 33.697 33.266 0.431 RESID 34 (K): H 7.923 7.923 7.813 0.110 RESID 35 (L): N 121.373 121.373 122.471 -1.098 RESID 35 (L): HA 4.120 4.120 3.990 0.130 RESID 35 (L): C 179.683 179.683 178.140 1.543 RESID 35 (L): CA 58.767 58.767 58.893 -0.126 RESID 35 (L): CB 42.354 42.354 41.679 0.675 RESID 35 (L): H 7.205 7.205 8.234 -1.029 RESID 36 (L): N 119.471 119.471 118.867 0.604 RESID 36 (L): HA 4.025 4.025 3.859 0.166 RESID 36 (L): C 179.890 179.890 178.234 1.656 RESID 36 (L): CA 57.683 57.683 58.134 -0.451 RESID 36 (L): CB 40.586 40.586 41.801 -1.215 RESID 36 (L): H 8.348 8.348 8.154 0.194 RESID 37 (E): N 120.392 120.392 119.330 1.062 RESID 37 (E): HA 4.061 4.061 4.031 0.030 RESID 37 (E): C 179.035 179.035 179.031 0.004 RESID 37 (E): CA 59.318 59.318 59.663 -0.345 RESID 37 (E): CB 29.679 29.679 29.434 0.245 RESID 37 (E): H 8.097 8.097 8.159 -0.062 RESID 38 (M): N 118.342 118.342 118.736 -0.394 RESID 38 (M): HA 4.445 4.445 4.405 0.040 RESID 38 (M): C 179.256 179.256 179.448 -0.192 RESID 38 (M): CA 56.610 56.610 57.255 -0.645 RESID 38 (M): CB 34.840 34.840 31.821 3.019 RESID 38 (M): H 9.155 9.155 8.755 0.400 RESID 39 (G): N 106.622 106.622 106.452 0.170 RESID 39 (G): C 173.758 173.758 175.309 -1.551 RESID 39 (G): CA 46.432 46.432 47.051 -0.619 RESID 39 (G): H 8.440 8.440 8.233 0.207 RESID 40 (Y): N 118.149 118.149 121.114 -2.965 RESID 40 (Y): HA 4.346 4.346 4.396 -0.050 RESID 40 (Y): C 177.030 177.030 176.012 1.018 RESID 40 (Y): CA 59.352 59.352 60.097 -0.745 RESID 40 (Y): CB 38.824 38.824 39.377 -0.553 RESID 40 (Y): H 7.273 7.273 7.522 -0.249 RESID 41 (Y): N 114.236 114.236 114.324 -0.088 RESID 41 (Y): HA 4.264 4.264 4.313 -0.049 RESID 41 (Y): C 176.735 176.735 175.507 1.228 RESID 41 (Y): CA 60.472 60.472 61.550 -1.079 RESID 41 (Y): CB 40.328 40.328 39.306 1.022 RESID 41 (Y): H 8.406 8.406 8.422 -0.016 RESID 42 (C): N 114.860 114.860 115.658 -0.798 RESID 42 (C): HA 5.867 5.867 4.969 0.898 RESID 42 (C): CA 52.180 52.180 56.412 -4.232 RESID 42 (C): CB 42.060 42.060 26.890 15.169 RESID 42 (C): H 8.263 8.263 8.056 0.207 RESID 43 (P): HA 4.110 4.110 4.517 -0.407 RESID 43 (P): C 178.696 178.696 177.907 0.789 RESID 43 (P): CA 65.933 65.933 65.769 0.164 RESID 43 (P): CB 30.667 30.667 32.358 -1.691 RESID 44 (V): N 119.320 119.320 117.890 1.430 RESID 44 (V): HA 3.950 3.950 4.110 -0.160 RESID 44 (V): C 181.231 181.231 178.012 3.219 RESID 44 (V): CA 65.088 65.088 64.987 0.101 RESID 44 (V): CB 31.012 31.012 31.219 -0.207 RESID 44 (V): H 7.765 7.765 8.287 -0.522 RESID 45 (T): N 123.436 123.436 114.616 8.820 RESID 45 (T): HA 3.932 3.932 4.019 -0.087 RESID 45 (T): C 176.057 176.057 175.096 0.961 RESID 45 (T): CA 68.006 68.006 65.124 2.882 RESID 45 (T): CB 68.067 68.067 68.679 -0.612 RESID 45 (T): H 9.493 9.493 7.869 1.624 RESID 46 (C): N 111.562 111.562 117.157 -5.595 RESID 46 (C): HA 4.704 4.704 4.365 0.339 RESID 46 (C): C 174.893 174.893 175.284 -0.391 RESID 46 (C): CA 51.191 51.191 58.949 -7.758 RESID 46 (C): CB 33.122 33.122 27.152 5.970 RESID 46 (C): H 8.217 8.217 7.804 0.413 RESID 47 (G): N 108.271 108.271 107.317 0.954 RESID 47 (G): C 175.247 175.247 174.521 0.726 RESID 47 (G): CA 46.221 46.221 45.171 1.050 RESID 47 (G): H 7.634 7.634 7.422 0.212 RESID 48 (F): N 119.119 119.119 117.318 1.801 RESID 48 (F): HA 4.711 4.711 4.764 -0.053 RESID 48 (F): C 175.748 175.748 176.225 -0.477 RESID 48 (F): CA 55.736 55.736 58.112 -2.376 RESID 48 (F): CB 37.919 37.919 40.268 -2.349 RESID 48 (F): H 8.782 8.782 8.481 0.301 RESID 49 (C): N 113.564 113.564 117.216 -3.652 RESID 49 (C): HA 4.809 4.809 4.852 -0.043 RESID 49 (C): C 171.710 171.710 173.060 -1.350 RESID 49 (C): CA 53.634 53.634 57.508 -3.873 RESID 49 (C): CB 45.018 45.018 30.719 14.299 RESID 49 (C): H 7.766 7.766 7.810 -0.044 RESID 50 (E): N 121.996 121.996 121.494 0.502 RESID 50 (E): HA 4.783 4.783 4.763 0.020 RESID 50 (E): CA 52.381 52.381 53.855 -1.474 RESID 50 (E): CB 30.194 30.194 29.107 1.087 RESID 50 (E): H 8.507 8.507 8.681 -0.174 N HA C CA CB H RESID 3 (I): 0.884 0.113 -1.199 -0.884 0.704 -0.201 RESID 4 (R): 4.555 0.100 -1.663 -1.986 1.133 0.256 RESID 5 (T): -0.415 0.110 -0.594 -1.839 1.402 0.664 RESID 6 (A): 2.107 -0.042 0.103 0.517 -0.151 1.049 RESID 7 (A): -0.018 -0.113 -0.015 0.029 -0.585 0.838 RESID 8 (D): -4.376 -0.189 -0.532 -0.919 -0.450 -0.545 RESID 9 (M): 2.766 -0.156 -0.412 1.335 1.675 0.052 RESID 10 (E): 1.802 0.042 0.234 -0.591 -0.155 -0.220 RESID 11 (H): -1.377 -0.005 -1.028 -2.389 -1.161 0.648 RESID 12 (C): -0.084 -0.271 -1.009 -3.106 11.408 0.226 RESID 13 (A): 1.743 -0.186 -0.024 0.551 -0.275 -0.523 RESID 14 (D): 1.094 0.398 1.634 0.723 -0.688 0.173 RESID 15 (E): 5.635 0.006 0.137 -0.499 -1.139 0.976 RESID 16 (K): 1.345 -0.054 0.777 -0.295 -0.109 -0.013 RESID 17 (N): -0.806 -0.003 -0.699 -0.185 -0.817 0.882 RESID 18 (F): 2.511 -0.312 0.739 0.814 0.288 0.272 RESID 19 (D): -1.140 0.239 0.038 -2.035 -0.783 -0.198 RESID 20 (C): 2.448 0.100 0.183 -3.840 11.513 0.174 RESID 21 (R): 0.623 -0.068 0.787 -0.203 -0.898 0.151 RESID 22 (R): 3.411 -0.209 -0.096 -0.664 -0.148 -0.665 RESID 23 (S): 1.143 0.067 -0.679 1.922 0.199 -0.635 RESID 24 (L): -2.094 -0.072 2.629 -0.029 -0.484 -0.382 RESID 25 (R): 1.360 -0.021 -0.181 -0.230 0.198 -0.388 RESID 26 (N): 0.354 -0.048 0.233 -0.277 0.546 0.479 RESID 27 (G): -1.246 ----- 1.397 -0.161 ----- -0.323 RESID 28 (D): -0.853 -0.111 -0.078 0.368 0.260 -0.461 RESID 29 (C): -1.797 -0.312 -1.226 -5.265 6.918 -0.282 RESID 30 (D): -2.205 0.146 -0.910 -1.491 0.959 -0.776 RESID 31 (N): -0.389 -0.004 0.547 -0.988 0.023 -0.557 RESID 32 (D): 1.257 0.023 0.716 0.329 -0.267 0.312 RESID 33 (D): -0.599 0.100 0.210 0.158 -0.663 0.103 RESID 34 (K): -0.484 0.276 -2.002 -1.642 0.431 0.110 RESID 35 (L): -1.098 0.130 1.543 -0.126 0.675 -1.029 RESID 36 (L): 0.604 0.166 1.656 -0.451 -1.215 0.194 RESID 37 (E): 1.062 0.030 0.004 -0.345 0.245 -0.062 RESID 38 (M): -0.394 0.040 -0.192 -0.645 3.019 0.400 RESID 39 (G): 0.170 ----- -1.551 -0.619 ----- 0.207 RESID 40 (Y): -2.965 -0.050 1.018 -0.745 -0.553 -0.249 RESID 41 (Y): -0.088 -0.049 1.228 -1.079 1.022 -0.016 RESID 42 (C): -0.798 0.898 ----- -4.232 15.169 0.207 RESID 43 (P): ----- -0.407 0.789 0.164 -1.691 ----- RESID 44 (V): 1.430 -0.160 3.219 0.101 -0.207 -0.522 RESID 45 (T): 8.820 -0.087 0.961 2.882 -0.612 1.624 RESID 46 (C): -5.595 0.339 -0.391 -7.758 5.970 0.413 RESID 47 (G): 0.954 ----- 0.726 1.050 ----- 0.212 RESID 48 (F): 1.801 -0.053 -0.477 -2.376 -2.349 0.301 RESID 49 (C): -3.652 -0.043 -1.350 -3.873 14.299 -0.044 RESID 50 (E): 0.502 0.020 ----- -1.474 1.087 -0.174 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 48 Average Difference: -0.373 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 52 Average Difference: -0.039 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 47 Average Difference: -0.075 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 2.018 ppm Count: 49 Average Difference: 0.847 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 4.221 ppm Count: 46 Average Difference: -1.360 +/- 4.040 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 48 Average Difference: -0.067 +/- 0.525 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.213 -0.374 RESID 2 (D): HA 4.685 4.685 4.786 -0.101 RESID 2 (D): C 175.735 175.735 177.385 -1.650 RESID 2 (D): CA 53.965 53.965 53.397 0.568 RESID 2 (D): CB 41.031 41.031 42.328 -1.297 RESID 2 (D): H 8.735 8.735 8.356 0.379 RESID 3 (I): N 121.374 121.374 122.569 -1.195 RESID 3 (I): HA 4.109 4.109 3.927 0.182 RESID 3 (I): C 176.131 176.131 176.720 -0.589 RESID 3 (I): CA 60.961 60.961 62.430 -1.469 RESID 3 (I): CB 38.238 38.238 37.870 0.368 RESID 3 (I): H 8.204 8.204 8.441 -0.237 RESID 4 (R): N 124.665 124.665 119.797 4.868 RESID 4 (R): HA 4.361 4.361 4.217 0.144 RESID 4 (R): C 176.279 176.279 177.896 -1.617 RESID 4 (R): CA 55.740 55.740 57.821 -2.080 RESID 4 (R): CB 30.577 30.577 29.511 1.066 RESID 4 (R): H 8.378 8.378 8.132 0.246 RESID 5 (T): N 114.675 114.675 115.241 -0.566 RESID 5 (T): HA 4.340 4.340 4.279 0.061 RESID 5 (T): C 174.362 174.362 174.604 -0.242 RESID 5 (T): CA 61.127 61.127 62.338 -1.211 RESID 5 (T): CB 69.840 69.840 68.799 1.040 RESID 5 (T): H 8.200 8.200 7.470 0.730 RESID 6 (A): N 125.610 125.610 123.308 2.302 RESID 6 (A): HA 4.249 4.249 4.275 -0.026 RESID 6 (A): C 177.708 177.708 177.866 -0.158 RESID 6 (A): CA 52.596 52.596 52.414 0.182 RESID 6 (A): CB 18.902 18.902 18.986 -0.084 RESID 6 (A): H 8.308 8.308 7.292 1.016 RESID 7 (A): N 122.285 122.285 122.183 0.102 RESID 7 (A): HA 4.214 4.214 4.235 -0.021 RESID 7 (A): C 177.679 177.679 176.520 1.159 RESID 7 (A): CA 52.554 52.554 52.457 0.097 RESID 7 (A): CB 18.895 18.895 19.312 -0.417 RESID 7 (A): H 8.158 8.158 7.720 0.438 RESID 8 (D): N 118.260 118.260 124.313 -6.053 RESID 8 (D): HA 4.565 4.565 4.654 -0.089 RESID 8 (D): C 176.337 176.337 175.889 0.448 RESID 8 (D): CA 53.840 53.840 53.953 -0.113 RESID 8 (D): CB 40.532 40.532 41.535 -1.003 RESID 8 (D): H 8.143 8.143 8.509 -0.366 RESID 9 (M): N 120.030 120.030 115.946 4.084 RESID 9 (M): HA 4.394 4.394 4.133 0.261 RESID 9 (M): C 176.396 176.396 175.679 0.717 RESID 9 (M): CA 55.336 55.336 56.440 -1.104 RESID 9 (M): CB 32.471 32.471 31.273 1.198 RESID 9 (M): H 8.141 8.141 8.051 0.090 RESID 10 (E): N 120.623 120.623 117.658 2.965 RESID 10 (E): HA 4.154 4.154 4.058 0.096 RESID 10 (E): C 176.190 176.190 175.583 0.607 RESID 10 (E): CA 56.674 56.674 56.934 -0.260 RESID 10 (E): CB 29.607 29.607 29.889 -0.282 RESID 10 (E): H 8.292 8.292 8.364 -0.072 RESID 11 (H): N 117.798 117.798 117.353 0.445 RESID 11 (H): HA 4.674 4.674 4.652 0.022 RESID 11 (H): C 173.434 173.434 174.515 -1.081 RESID 11 (H): CA 54.260 54.260 56.145 -1.885 RESID 11 (H): CB 28.816 28.816 30.352 -1.536 RESID 11 (H): H 8.230 8.230 7.738 0.492 RESID 12 (C): N 123.037 123.037 122.658 0.379 RESID 12 (C): HA 4.480 4.480 4.752 -0.272 RESID 12 (C): C 171.960 171.960 173.056 -1.096 RESID 12 (C): CA 55.284 55.284 58.228 -2.944 RESID 12 (C): CB 41.280 41.280 30.427 10.853 RESID 12 (C): H 8.568 8.568 8.964 -0.396 RESID 13 (A): N 126.606 126.606 123.229 3.377 RESID 13 (A): HA 4.423 4.423 4.541 -0.118 RESID 13 (A): C 175.866 175.866 175.937 -0.071 RESID 13 (A): CA 51.636 51.636 51.062 0.574 RESID 13 (A): CB 21.355 21.355 21.267 0.088 RESID 13 (A): H 7.778 7.778 8.180 -0.402 RESID 14 (D): N 121.969 121.969 120.990 0.979 RESID 14 (D): HA 4.923 4.923 4.609 0.314 RESID 14 (D): C 177.310 177.310 176.460 0.850 RESID 14 (D): CA 53.827 53.827 53.993 -0.167 RESID 14 (D): CB 40.869 40.869 41.273 -0.404 RESID 14 (D): H 8.604 8.604 8.487 0.117 RESID 15 (E): N 125.948 125.948 123.435 2.513 RESID 15 (E): HA 4.314 4.314 4.206 0.108 RESID 15 (E): C 177.531 177.531 176.735 0.796 RESID 15 (E): CA 56.341 56.341 56.851 -0.510 RESID 15 (E): CB 29.836 29.836 30.353 -0.517 RESID 15 (E): H 9.520 9.520 8.646 0.874 RESID 16 (K): N 126.434 126.434 122.897 3.537 RESID 16 (K): HA 4.167 4.167 4.222 -0.055 RESID 16 (K): C 177.399 177.399 176.615 0.784 RESID 16 (K): CA 58.312 58.312 58.339 -0.027 RESID 16 (K): CB 32.303 32.303 32.575 -0.272 RESID 16 (K): H 8.591 8.591 8.478 0.113 RESID 17 (N): N 115.939 115.939 117.188 -1.249 RESID 17 (N): HA 4.742 4.742 4.740 0.002 RESID 17 (N): C 173.861 173.861 174.423 -0.562 RESID 17 (N): CA 53.245 53.245 53.468 -0.223 RESID 17 (N): CB 37.964 37.964 38.736 -0.772 RESID 17 (N): H 9.019 9.019 8.252 0.767 RESID 18 (F): N 122.971 122.971 120.479 2.492 RESID 18 (F): HA 4.249 4.249 4.571 -0.322 RESID 18 (F): C 174.716 174.716 174.019 0.697 RESID 18 (F): CA 57.809 57.809 56.785 1.024 RESID 18 (F): CB 41.528 41.528 41.739 -0.211 RESID 18 (F): H 7.851 7.851 7.546 0.305 RESID 19 (D): N 126.991 126.991 126.846 0.145 RESID 19 (D): HA 4.882 4.882 4.554 0.328 RESID 19 (D): C 176.264 176.264 176.218 0.046 RESID 19 (D): CA 51.600 51.600 52.285 -0.685 RESID 19 (D): CB 38.276 38.276 38.679 -0.403 RESID 19 (D): H 8.001 8.001 8.123 -0.122 RESID 20 (C): N 125.111 125.111 122.446 2.665 RESID 20 (C): HA 4.764 4.764 4.666 0.098 RESID 20 (C): C 176.853 176.853 176.611 0.242 RESID 20 (C): CA 57.204 57.204 61.218 -4.014 RESID 20 (C): CB 38.893 38.893 26.923 11.970 RESID 20 (C): H 8.487 8.487 8.263 0.224 RESID 21 (R): N 121.691 121.691 121.083 0.608 RESID 21 (R): HA 3.963 3.963 4.033 -0.070 RESID 21 (R): C 178.814 178.814 178.049 0.765 RESID 21 (R): CA 59.324 59.324 59.456 -0.132 RESID 21 (R): CB 28.789 28.789 29.682 -0.893 RESID 21 (R): H 8.632 8.632 8.474 0.158 RESID 22 (R): N 121.608 121.608 118.285 3.323 RESID 22 (R): HA 3.854 3.854 4.072 -0.218 RESID 22 (R): C 178.224 178.224 178.224 0.000 RESID 22 (R): CA 58.746 58.746 59.460 -0.714 RESID 22 (R): CB 29.730 29.730 29.896 -0.166 RESID 22 (R): H 7.715 7.715 8.383 -0.668 RESID 23 (S): N 116.868 116.868 115.988 0.880 RESID 23 (S): HA 4.343 4.343 4.276 0.067 RESID 23 (S): C 176.057 176.057 176.672 -0.615 RESID 23 (S): CA 63.704 63.704 61.584 2.120 RESID 23 (S): CB 63.778 63.778 63.090 0.688 RESID 23 (S): H 7.396 7.396 7.970 -0.574 RESID 24 (L): N 122.517 122.517 124.326 -1.809 RESID 24 (L): HA 4.217 4.217 4.248 -0.031 RESID 24 (L): C 181.511 181.511 178.917 2.594 RESID 24 (L): CA 57.641 57.641 57.763 -0.122 RESID 24 (L): CB 41.548 41.548 41.947 -0.399 RESID 24 (L): H 8.359 8.359 8.798 -0.439 RESID 25 (R): N 120.439 120.439 118.972 1.467 RESID 25 (R): HA 4.043 4.043 4.059 -0.016 RESID 25 (R): C 177.458 177.458 177.707 -0.249 RESID 25 (R): CA 58.463 58.463 58.685 -0.222 RESID 25 (R): CB 29.743 29.743 29.567 0.176 RESID 25 (R): H 8.055 8.055 8.377 -0.322 RESID 26 (N): N 116.132 116.132 116.773 -0.641 RESID 26 (N): HA 4.699 4.699 4.736 -0.037 RESID 26 (N): C 175.704 175.704 175.789 -0.085 RESID 26 (N): CA 52.841 52.841 53.101 -0.260 RESID 26 (N): CB 38.803 38.803 38.319 0.484 RESID 26 (N): H 8.145 8.145 7.815 0.330 RESID 27 (G): N 106.366 106.366 107.635 -1.269 RESID 27 (G): C 177.045 177.045 175.616 1.429 RESID 27 (G): CA 45.643 45.643 45.369 0.274 RESID 27 (G): H 7.682 7.682 7.974 -0.292 RESID 28 (D): N 120.906 120.906 122.267 -1.361 RESID 28 (D): HA 4.346 4.346 4.516 -0.170 RESID 28 (D): C 177.885 177.885 178.244 -0.359 RESID 28 (D): CA 57.373 57.373 57.219 0.154 RESID 28 (D): CB 41.212 41.212 40.995 0.217 RESID 28 (D): H 8.422 8.422 9.005 -0.583 RESID 29 (C): N 112.883 112.883 114.365 -1.482 RESID 29 (C): HA 4.223 4.223 4.492 -0.269 RESID 29 (C): C 174.539 174.539 175.683 -1.144 RESID 29 (C): CA 54.702 54.702 59.658 -4.956 RESID 29 (C): CB 33.480 33.480 26.460 7.020 RESID 29 (C): H 8.230 8.230 8.467 -0.237 RESID 30 (D): N 115.191 115.191 117.579 -2.388 RESID 30 (D): HA 4.905 4.905 4.776 0.129 RESID 30 (D): C 174.245 174.245 175.122 -0.877 RESID 30 (D): CA 52.794 52.794 54.256 -1.462 RESID 30 (D): CB 42.028 42.028 41.161 0.867 RESID 30 (D): H 7.303 7.303 8.061 -0.758 RESID 31 (N): N 119.001 119.001 119.737 -0.736 RESID 31 (N): HA 4.826 4.826 4.831 -0.005 RESID 31 (N): C 176.706 176.706 175.508 1.198 RESID 31 (N): CA 51.456 51.456 52.392 -0.936 RESID 31 (N): CB 39.474 39.474 39.556 -0.082 RESID 31 (N): H 7.137 7.137 7.653 -0.516 RESID 32 (D): N 128.541 128.541 126.459 2.082 RESID 32 (D): HA 4.350 4.350 4.317 0.033 RESID 32 (D): C 177.752 177.752 177.167 0.585 RESID 32 (D): CA 57.559 57.559 57.339 0.220 RESID 32 (D): CB 40.323 40.323 40.694 -0.371 RESID 32 (D): H 9.301 9.301 8.931 0.370 RESID 33 (D): N 117.374 117.374 118.045 -0.671 RESID 33 (D): HA 4.591 4.591 4.501 0.090 RESID 33 (D): C 177.369 177.369 177.307 0.062 RESID 33 (D): CA 56.029 56.029 56.070 -0.041 RESID 33 (D): CB 40.487 40.487 41.184 -0.697 RESID 33 (D): H 8.350 8.350 8.063 0.287 RESID 34 (K): N 116.891 116.891 117.691 -0.800 RESID 34 (K): HA 4.817 4.817 4.523 0.294 RESID 34 (K): C 175.969 175.969 178.187 -2.218 RESID 34 (K): CA 54.197 54.197 56.102 -1.905 RESID 34 (K): CB 33.697 33.697 33.204 0.493 RESID 34 (K): H 7.923 7.923 7.781 0.142 RESID 35 (L): N 121.373 121.373 122.455 -1.082 RESID 35 (L): HA 4.120 4.120 4.115 0.005 RESID 35 (L): C 179.683 179.683 178.368 1.315 RESID 35 (L): CA 58.767 58.767 58.975 -0.208 RESID 35 (L): CB 42.354 42.354 41.707 0.647 RESID 35 (L): H 7.205 7.205 8.363 -1.158 RESID 36 (L): N 119.471 119.471 118.869 0.602 RESID 36 (L): HA 4.025 4.025 3.976 0.049 RESID 36 (L): C 179.890 179.890 178.388 1.502 RESID 36 (L): CA 57.683 57.683 58.338 -0.655 RESID 36 (L): CB 40.586 40.586 41.863 -1.277 RESID 36 (L): H 8.348 8.348 8.025 0.323 RESID 37 (E): N 120.392 120.392 118.978 1.414 RESID 37 (E): HA 4.061 4.061 4.096 -0.035 RESID 37 (E): C 179.035 179.035 179.170 -0.135 RESID 37 (E): CA 59.318 59.318 59.440 -0.122 RESID 37 (E): CB 29.679 29.679 29.113 0.566 RESID 37 (E): H 8.097 8.097 8.229 -0.132 RESID 38 (M): N 118.342 118.342 118.660 -0.318 RESID 38 (M): HA 4.445 4.445 4.365 0.080 RESID 38 (M): C 179.256 179.256 179.397 -0.141 RESID 38 (M): CA 56.610 56.610 57.212 -0.602 RESID 38 (M): CB 34.840 34.840 31.697 3.143 RESID 38 (M): H 9.155 9.155 8.949 0.206 RESID 39 (G): N 106.622 106.622 106.472 0.150 RESID 39 (G): C 173.758 173.758 175.275 -1.517 RESID 39 (G): CA 46.432 46.432 47.156 -0.724 RESID 39 (G): H 8.440 8.440 8.454 -0.014 RESID 40 (Y): N 118.149 118.149 121.043 -2.894 RESID 40 (Y): HA 4.346 4.346 4.251 0.095 RESID 40 (Y): C 177.030 177.030 176.198 0.832 RESID 40 (Y): CA 59.352 59.352 60.567 -1.215 RESID 40 (Y): CB 38.824 38.824 39.447 -0.623 RESID 40 (Y): H 7.273 7.273 7.531 -0.258 RESID 41 (Y): N 114.236 114.236 114.317 -0.081 RESID 41 (Y): HA 4.264 4.264 4.378 -0.114 RESID 41 (Y): C 176.735 176.735 175.343 1.392 RESID 41 (Y): CA 60.472 60.472 61.726 -1.254 RESID 41 (Y): CB 40.328 40.328 39.587 0.741 RESID 41 (Y): H 8.406 8.406 8.586 -0.180 RESID 42 (C): N 114.860 114.860 115.860 -1.000 RESID 42 (C): HA 5.867 5.867 5.120 0.747 RESID 42 (C): CA 52.180 52.180 56.170 -3.990 RESID 42 (C): CB 42.060 42.060 27.208 14.852 RESID 42 (C): H 8.263 8.263 8.016 0.247 RESID 43 (P): HA 4.110 4.110 4.383 -0.273 RESID 43 (P): C 178.696 178.696 177.914 0.782 RESID 43 (P): CA 65.933 65.933 65.601 0.332 RESID 43 (P): CB 30.667 30.667 32.325 -1.657 RESID 44 (V): N 119.320 119.320 118.770 0.550 RESID 44 (V): HA 3.950 3.950 4.203 -0.253 RESID 44 (V): C 181.231 181.231 179.299 1.932 RESID 44 (V): CA 65.088 65.088 65.305 -0.217 RESID 44 (V): CB 31.012 31.012 31.026 -0.014 RESID 44 (V): H 7.765 7.765 7.762 0.003 RESID 45 (T): N 123.436 123.436 118.099 5.337 RESID 45 (T): HA 3.932 3.932 3.998 -0.066 RESID 45 (T): C 176.057 176.057 175.543 0.514 RESID 45 (T): CA 68.006 68.006 66.468 1.538 RESID 45 (T): CB 68.067 68.067 68.665 -0.598 RESID 45 (T): H 9.493 9.493 8.895 0.598 RESID 46 (C): N 111.562 111.562 117.636 -6.074 RESID 46 (C): HA 4.704 4.704 4.256 0.448 RESID 46 (C): C 174.893 174.893 175.185 -0.292 RESID 46 (C): CA 51.191 51.191 58.420 -7.229 RESID 46 (C): CB 33.122 33.122 25.968 7.154 RESID 46 (C): H 8.217 8.217 7.538 0.679 RESID 47 (G): N 108.271 108.271 107.538 0.733 RESID 47 (G): C 175.247 175.247 174.860 0.387 RESID 47 (G): CA 46.221 46.221 45.500 0.721 RESID 47 (G): H 7.634 7.634 7.677 -0.043 RESID 48 (F): N 119.119 119.119 116.756 2.363 RESID 48 (F): HA 4.711 4.711 4.828 -0.117 RESID 48 (F): C 175.748 175.748 176.182 -0.434 RESID 48 (F): CA 55.736 55.736 56.649 -0.913 RESID 48 (F): CB 37.919 37.919 40.007 -2.088 RESID 48 (F): H 8.782 8.782 8.584 0.198 RESID 49 (C): N 113.564 113.564 117.181 -3.617 RESID 49 (C): HA 4.809 4.809 4.834 -0.025 RESID 49 (C): C 171.710 171.710 172.958 -1.248 RESID 49 (C): CA 53.634 53.634 57.445 -3.811 RESID 49 (C): CB 45.018 45.018 30.748 14.270 RESID 49 (C): H 7.766 7.766 7.945 -0.179 RESID 50 (E): N 121.996 121.996 121.561 0.435 RESID 50 (E): HA 4.783 4.783 4.813 -0.030 RESID 50 (E): CA 52.381 52.381 53.981 -1.600 RESID 50 (E): CB 30.194 30.194 29.027 1.167 RESID 50 (E): H 8.507 8.507 8.678 -0.171 N HA C CA CB H RESID 3 (I): -1.195 0.182 -0.589 -1.469 0.368 -0.237 RESID 4 (R): 4.868 0.144 -1.617 -2.080 1.066 0.246 RESID 5 (T): -0.566 0.061 -0.242 -1.211 1.040 0.730 RESID 6 (A): 2.302 -0.026 -0.158 0.182 -0.084 1.016 RESID 7 (A): 0.102 -0.021 1.159 0.097 -0.417 0.438 RESID 8 (D): -6.053 -0.089 0.448 -0.113 -1.003 -0.366 RESID 9 (M): 4.084 0.261 0.717 -1.104 1.198 0.090 RESID 10 (E): 2.965 0.096 0.607 -0.260 -0.282 -0.072 RESID 11 (H): 0.445 0.022 -1.081 -1.885 -1.536 0.492 RESID 12 (C): 0.379 -0.272 -1.096 -2.944 10.853 -0.396 RESID 13 (A): 3.377 -0.118 -0.071 0.574 0.088 -0.402 RESID 14 (D): 0.979 0.314 0.850 -0.167 -0.404 0.117 RESID 15 (E): 2.513 0.108 0.796 -0.510 -0.517 0.874 RESID 16 (K): 3.537 -0.055 0.784 -0.027 -0.272 0.113 RESID 17 (N): -1.249 0.002 -0.562 -0.223 -0.772 0.767 RESID 18 (F): 2.492 -0.322 0.697 1.024 -0.211 0.305 RESID 19 (D): 0.145 0.328 0.046 -0.685 -0.403 -0.122 RESID 20 (C): 2.665 0.098 0.242 -4.014 11.970 0.224 RESID 21 (R): 0.608 -0.070 0.765 -0.132 -0.893 0.158 RESID 22 (R): 3.323 -0.218 0.000 -0.714 -0.166 -0.668 RESID 23 (S): 0.880 0.067 -0.615 2.120 0.688 -0.574 RESID 24 (L): -1.809 -0.031 2.594 -0.122 -0.399 -0.439 RESID 25 (R): 1.467 -0.016 -0.249 -0.222 0.176 -0.322 RESID 26 (N): -0.641 -0.037 -0.085 -0.260 0.484 0.330 RESID 27 (G): -1.269 ----- 1.429 0.274 ----- -0.292 RESID 28 (D): -1.361 -0.170 -0.359 0.154 0.217 -0.583 RESID 29 (C): -1.482 -0.269 -1.144 -4.956 7.020 -0.237 RESID 30 (D): -2.388 0.129 -0.877 -1.462 0.867 -0.758 RESID 31 (N): -0.736 -0.005 1.198 -0.936 -0.082 -0.516 RESID 32 (D): 2.082 0.033 0.585 0.220 -0.371 0.370 RESID 33 (D): -0.671 0.090 0.062 -0.041 -0.697 0.287 RESID 34 (K): -0.800 0.294 -2.218 -1.905 0.493 0.142 RESID 35 (L): -1.082 0.005 1.315 -0.208 0.647 -1.158 RESID 36 (L): 0.602 0.049 1.502 -0.655 -1.277 0.323 RESID 37 (E): 1.414 -0.035 -0.135 -0.122 0.566 -0.132 RESID 38 (M): -0.318 0.080 -0.141 -0.602 3.143 0.206 RESID 39 (G): 0.150 ----- -1.517 -0.724 ----- -0.014 RESID 40 (Y): -2.894 0.095 0.832 -1.215 -0.623 -0.258 RESID 41 (Y): -0.081 -0.114 1.392 -1.254 0.741 -0.180 RESID 42 (C): -1.000 0.747 ----- -3.990 14.852 0.247 RESID 43 (P): ----- -0.273 0.782 0.332 -1.657 ----- RESID 44 (V): 0.550 -0.253 1.932 -0.217 -0.014 0.003 RESID 45 (T): 5.337 -0.066 0.514 1.538 -0.598 0.598 RESID 46 (C): -6.074 0.448 -0.292 -7.229 7.154 0.679 RESID 47 (G): 0.733 ----- 0.387 0.721 ----- -0.043 RESID 48 (F): 2.363 -0.117 -0.434 -0.913 -2.088 0.198 RESID 49 (C): -3.617 -0.025 -1.248 -3.811 14.270 -0.179 RESID 50 (E): 0.435 -0.030 ----- -1.600 1.167 -0.171 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 48 Average Difference: -0.315 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 52 Average Difference: -0.046 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 47 Average Difference: -0.112 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 49 Average Difference: 0.861 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 4.226 ppm Count: 46 Average Difference: -1.370 +/- 4.042 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 48 Average Difference: -0.025 +/- 0.452 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.760 -0.921 RESID 2 (D): HA 4.685 4.685 4.745 -0.060 RESID 2 (D): C 175.735 175.735 177.254 -1.519 RESID 2 (D): CA 53.965 53.965 53.797 0.168 RESID 2 (D): CB 41.031 41.031 41.508 -0.477 RESID 2 (D): H 8.735 8.735 8.252 0.483 RESID 3 (I): N 121.374 121.374 121.952 -0.578 RESID 3 (I): HA 4.109 4.109 3.991 0.118 RESID 3 (I): C 176.131 176.131 177.161 -1.030 RESID 3 (I): CA 60.961 60.961 62.476 -1.515 RESID 3 (I): CB 38.238 38.238 38.244 -0.006 RESID 3 (I): H 8.204 8.204 8.512 -0.308 RESID 4 (R): N 124.665 124.665 119.805 4.860 RESID 4 (R): HA 4.361 4.361 4.324 0.037 RESID 4 (R): C 176.279 176.279 178.008 -1.729 RESID 4 (R): CA 55.740 55.740 56.823 -1.083 RESID 4 (R): CB 30.577 30.577 28.803 1.774 RESID 4 (R): H 8.378 8.378 8.180 0.198 RESID 5 (T): N 114.675 114.675 115.566 -0.891 RESID 5 (T): HA 4.340 4.340 4.262 0.078 RESID 5 (T): C 174.362 174.362 174.598 -0.236 RESID 5 (T): CA 61.127 61.127 62.719 -1.592 RESID 5 (T): CB 69.840 69.840 68.345 1.495 RESID 5 (T): H 8.200 8.200 7.358 0.842 RESID 6 (A): N 125.610 125.610 124.133 1.477 RESID 6 (A): HA 4.249 4.249 4.203 0.046 RESID 6 (A): C 177.708 177.708 178.052 -0.344 RESID 6 (A): CA 52.596 52.596 53.068 -0.472 RESID 6 (A): CB 18.902 18.902 18.988 -0.085 RESID 6 (A): H 8.308 8.308 7.280 1.028 RESID 7 (A): N 122.285 122.285 121.971 0.314 RESID 7 (A): HA 4.214 4.214 4.231 -0.017 RESID 7 (A): C 177.679 177.679 177.144 0.535 RESID 7 (A): CA 52.554 52.554 51.689 0.865 RESID 7 (A): CB 18.895 18.895 19.404 -0.509 RESID 7 (A): H 8.158 8.158 7.508 0.650 RESID 8 (D): N 118.260 118.260 122.253 -3.993 RESID 8 (D): HA 4.565 4.565 4.638 -0.073 RESID 8 (D): C 176.337 176.337 176.936 -0.599 RESID 8 (D): CA 53.840 53.840 55.022 -1.181 RESID 8 (D): CB 40.532 40.532 40.842 -0.310 RESID 8 (D): H 8.143 8.143 8.671 -0.528 RESID 9 (M): N 120.030 120.030 117.150 2.880 RESID 9 (M): HA 4.394 4.394 4.425 -0.031 RESID 9 (M): C 176.396 176.396 176.654 -0.258 RESID 9 (M): CA 55.336 55.336 55.480 -0.144 RESID 9 (M): CB 32.471 32.471 31.265 1.206 RESID 9 (M): H 8.141 8.141 8.005 0.136 RESID 10 (E): N 120.623 120.623 118.795 1.828 RESID 10 (E): HA 4.154 4.154 4.099 0.055 RESID 10 (E): C 176.190 176.190 175.931 0.259 RESID 10 (E): CA 56.674 56.674 57.108 -0.433 RESID 10 (E): CB 29.607 29.607 29.602 0.005 RESID 10 (E): H 8.292 8.292 8.243 0.049 RESID 11 (H): N 117.798 117.798 118.795 -0.997 RESID 11 (H): HA 4.674 4.674 4.676 -0.002 RESID 11 (H): C 173.434 173.434 174.502 -1.068 RESID 11 (H): CA 54.260 54.260 56.349 -2.089 RESID 11 (H): CB 28.816 28.816 30.076 -1.260 RESID 11 (H): H 8.230 8.230 7.482 0.748 RESID 12 (C): N 123.037 123.037 123.172 -0.135 RESID 12 (C): HA 4.480 4.480 4.748 -0.268 RESID 12 (C): C 171.960 171.960 173.058 -1.098 RESID 12 (C): CA 55.284 55.284 58.314 -3.030 RESID 12 (C): CB 41.280 41.280 29.937 11.343 RESID 12 (C): H 8.568 8.568 8.373 0.195 RESID 13 (A): N 126.606 126.606 124.179 2.427 RESID 13 (A): HA 4.423 4.423 4.571 -0.148 RESID 13 (A): C 175.866 175.866 175.600 0.266 RESID 13 (A): CA 51.636 51.636 50.988 0.648 RESID 13 (A): CB 21.355 21.355 21.760 -0.405 RESID 13 (A): H 7.778 7.778 8.237 -0.459 RESID 14 (D): N 121.969 121.969 119.578 2.391 RESID 14 (D): HA 4.923 4.923 4.543 0.380 RESID 14 (D): C 177.310 177.310 175.987 1.323 RESID 14 (D): CA 53.827 53.827 52.537 1.290 RESID 14 (D): CB 40.869 40.869 41.151 -0.282 RESID 14 (D): H 8.604 8.604 8.355 0.249 RESID 15 (E): N 125.948 125.948 120.902 5.046 RESID 15 (E): HA 4.314 4.314 4.250 0.064 RESID 15 (E): C 177.531 177.531 176.719 0.812 RESID 15 (E): CA 56.341 56.341 56.279 0.062 RESID 15 (E): CB 29.836 29.836 30.597 -0.761 RESID 15 (E): H 9.520 9.520 8.537 0.983 RESID 16 (K): N 126.434 126.434 123.272 3.162 RESID 16 (K): HA 4.167 4.167 4.203 -0.036 RESID 16 (K): C 177.399 177.399 176.736 0.663 RESID 16 (K): CA 58.312 58.312 58.496 -0.184 RESID 16 (K): CB 32.303 32.303 32.542 -0.239 RESID 16 (K): H 8.591 8.591 8.460 0.131 RESID 17 (N): N 115.939 115.939 117.113 -1.174 RESID 17 (N): HA 4.742 4.742 4.733 0.009 RESID 17 (N): C 173.861 173.861 174.624 -0.763 RESID 17 (N): CA 53.245 53.245 53.559 -0.314 RESID 17 (N): CB 37.964 37.964 38.629 -0.665 RESID 17 (N): H 9.019 9.019 8.216 0.803 RESID 18 (F): N 122.971 122.971 120.191 2.780 RESID 18 (F): HA 4.249 4.249 4.578 -0.329 RESID 18 (F): C 174.716 174.716 173.976 0.740 RESID 18 (F): CA 57.809 57.809 57.030 0.779 RESID 18 (F): CB 41.528 41.528 41.433 0.095 RESID 18 (F): H 7.851 7.851 7.559 0.292 RESID 19 (D): N 126.991 126.991 127.830 -0.839 RESID 19 (D): HA 4.882 4.882 4.687 0.195 RESID 19 (D): C 176.264 176.264 176.194 0.070 RESID 19 (D): CA 51.600 51.600 53.437 -1.837 RESID 19 (D): CB 38.276 38.276 39.288 -1.012 RESID 19 (D): H 8.001 8.001 8.096 -0.095 RESID 20 (C): N 125.111 125.111 123.004 2.107 RESID 20 (C): HA 4.764 4.764 4.699 0.065 RESID 20 (C): C 176.853 176.853 176.645 0.208 RESID 20 (C): CA 57.204 57.204 60.921 -3.717 RESID 20 (C): CB 38.893 38.893 27.521 11.372 RESID 20 (C): H 8.487 8.487 8.226 0.261 RESID 21 (R): N 121.691 121.691 121.095 0.596 RESID 21 (R): HA 3.963 3.963 3.998 -0.034 RESID 21 (R): C 178.814 178.814 178.075 0.739 RESID 21 (R): CA 59.324 59.324 59.511 -0.187 RESID 21 (R): CB 28.789 28.789 29.679 -0.890 RESID 21 (R): H 8.632 8.632 8.485 0.147 RESID 22 (R): N 121.608 121.608 118.066 3.542 RESID 22 (R): HA 3.854 3.854 4.072 -0.218 RESID 22 (R): C 178.224 178.224 178.211 0.013 RESID 22 (R): CA 58.746 58.746 59.486 -0.740 RESID 22 (R): CB 29.730 29.730 29.909 -0.179 RESID 22 (R): H 7.715 7.715 8.373 -0.658 RESID 23 (S): N 116.868 116.868 115.980 0.888 RESID 23 (S): HA 4.343 4.343 4.265 0.078 RESID 23 (S): C 176.057 176.057 176.689 -0.632 RESID 23 (S): CA 63.704 63.704 61.872 1.832 RESID 23 (S): CB 63.778 63.778 63.349 0.429 RESID 23 (S): H 7.396 7.396 8.010 -0.614 RESID 24 (L): N 122.517 122.517 124.302 -1.785 RESID 24 (L): HA 4.217 4.217 4.280 -0.063 RESID 24 (L): C 181.511 181.511 178.886 2.625 RESID 24 (L): CA 57.641 57.641 57.712 -0.071 RESID 24 (L): CB 41.548 41.548 42.002 -0.454 RESID 24 (L): H 8.359 8.359 8.809 -0.450 RESID 25 (R): N 120.439 120.439 119.139 1.300 RESID 25 (R): HA 4.043 4.043 4.048 -0.005 RESID 25 (R): C 177.458 177.458 177.746 -0.288 RESID 25 (R): CA 58.463 58.463 58.728 -0.265 RESID 25 (R): CB 29.743 29.743 29.548 0.195 RESID 25 (R): H 8.055 8.055 8.410 -0.355 RESID 26 (N): N 116.132 116.132 116.764 -0.632 RESID 26 (N): HA 4.699 4.699 4.731 -0.032 RESID 26 (N): C 175.704 175.704 175.809 -0.105 RESID 26 (N): CA 52.841 52.841 53.122 -0.281 RESID 26 (N): CB 38.803 38.803 38.336 0.467 RESID 26 (N): H 8.145 8.145 7.820 0.325 RESID 27 (G): N 106.366 106.366 107.575 -1.209 RESID 27 (G): C 177.045 177.045 175.607 1.438 RESID 27 (G): CA 45.643 45.643 45.350 0.293 RESID 27 (G): H 7.682 7.682 7.970 -0.288 RESID 28 (D): N 120.906 120.906 122.281 -1.375 RESID 28 (D): HA 4.346 4.346 4.533 -0.187 RESID 28 (D): C 177.885 177.885 178.281 -0.396 RESID 28 (D): CA 57.373 57.373 57.085 0.288 RESID 28 (D): CB 41.212 41.212 40.996 0.216 RESID 28 (D): H 8.422 8.422 8.954 -0.532 RESID 29 (C): N 112.883 112.883 114.779 -1.896 RESID 29 (C): HA 4.223 4.223 4.494 -0.271 RESID 29 (C): C 174.539 174.539 175.705 -1.166 RESID 29 (C): CA 54.702 54.702 59.892 -5.190 RESID 29 (C): CB 33.480 33.480 26.495 6.984 RESID 29 (C): H 8.230 8.230 8.451 -0.221 RESID 30 (D): N 115.191 115.191 117.383 -2.192 RESID 30 (D): HA 4.905 4.905 4.769 0.136 RESID 30 (D): C 174.245 174.245 175.161 -0.916 RESID 30 (D): CA 52.794 52.794 54.294 -1.500 RESID 30 (D): CB 42.028 42.028 41.140 0.888 RESID 30 (D): H 7.303 7.303 8.000 -0.697 RESID 31 (N): N 119.001 119.001 119.352 -0.351 RESID 31 (N): HA 4.826 4.826 4.827 -0.001 RESID 31 (N): C 176.706 176.706 176.163 0.543 RESID 31 (N): CA 51.456 51.456 52.507 -1.051 RESID 31 (N): CB 39.474 39.474 39.466 0.008 RESID 31 (N): H 7.137 7.137 7.665 -0.528 RESID 32 (D): N 128.541 128.541 126.846 1.695 RESID 32 (D): HA 4.350 4.350 4.395 -0.045 RESID 32 (D): C 177.752 177.752 176.946 0.806 RESID 32 (D): CA 57.559 57.559 57.124 0.435 RESID 32 (D): CB 40.323 40.323 40.613 -0.290 RESID 32 (D): H 9.301 9.301 9.012 0.289 RESID 33 (D): N 117.374 117.374 118.184 -0.810 RESID 33 (D): HA 4.591 4.591 4.567 0.024 RESID 33 (D): C 177.369 177.369 177.347 0.022 RESID 33 (D): CA 56.029 56.029 55.947 0.082 RESID 33 (D): CB 40.487 40.487 40.808 -0.321 RESID 33 (D): H 8.350 8.350 8.167 0.183 RESID 34 (K): N 116.891 116.891 117.848 -0.957 RESID 34 (K): HA 4.817 4.817 4.578 0.239 RESID 34 (K): C 175.969 175.969 177.876 -1.907 RESID 34 (K): CA 54.197 54.197 55.929 -1.732 RESID 34 (K): CB 33.697 33.697 33.312 0.385 RESID 34 (K): H 7.923 7.923 7.795 0.128 RESID 35 (L): N 121.373 121.373 122.350 -0.977 RESID 35 (L): HA 4.120 4.120 4.140 -0.020 RESID 35 (L): C 179.683 179.683 178.241 1.442 RESID 35 (L): CA 58.767 58.767 58.853 -0.086 RESID 35 (L): CB 42.354 42.354 41.743 0.611 RESID 35 (L): H 7.205 7.205 8.030 -0.825 RESID 36 (L): N 119.471 119.471 119.271 0.200 RESID 36 (L): HA 4.025 4.025 3.948 0.077 RESID 36 (L): C 179.890 179.890 178.316 1.574 RESID 36 (L): CA 57.683 57.683 58.316 -0.633 RESID 36 (L): CB 40.586 40.586 41.841 -1.255 RESID 36 (L): H 8.348 8.348 8.199 0.149 RESID 37 (E): N 120.392 120.392 119.250 1.142 RESID 37 (E): HA 4.061 4.061 4.090 -0.029 RESID 37 (E): C 179.035 179.035 179.131 -0.096 RESID 37 (E): CA 59.318 59.318 59.691 -0.373 RESID 37 (E): CB 29.679 29.679 29.431 0.248 RESID 37 (E): H 8.097 8.097 8.226 -0.129 RESID 38 (M): N 118.342 118.342 118.821 -0.479 RESID 38 (M): HA 4.445 4.445 4.329 0.116 RESID 38 (M): C 179.256 179.256 179.493 -0.237 RESID 38 (M): CA 56.610 56.610 57.443 -0.833 RESID 38 (M): CB 34.840 34.840 31.742 3.098 RESID 38 (M): H 9.155 9.155 8.745 0.410 RESID 39 (G): N 106.622 106.622 106.453 0.169 RESID 39 (G): C 173.758 173.758 175.366 -1.608 RESID 39 (G): CA 46.432 46.432 47.105 -0.673 RESID 39 (G): H 8.440 8.440 8.550 -0.110 RESID 40 (Y): N 118.149 118.149 121.072 -2.923 RESID 40 (Y): HA 4.346 4.346 4.251 0.095 RESID 40 (Y): C 177.030 177.030 176.159 0.871 RESID 40 (Y): CA 59.352 59.352 60.543 -1.191 RESID 40 (Y): CB 38.824 38.824 39.460 -0.636 RESID 40 (Y): H 7.273 7.273 7.620 -0.347 RESID 41 (Y): N 114.236 114.236 114.468 -0.232 RESID 41 (Y): HA 4.264 4.264 4.340 -0.076 RESID 41 (Y): C 176.735 176.735 175.337 1.398 RESID 41 (Y): CA 60.472 60.472 61.632 -1.159 RESID 41 (Y): CB 40.328 40.328 39.516 0.812 RESID 41 (Y): H 8.406 8.406 8.565 -0.159 RESID 42 (C): N 114.860 114.860 115.731 -0.871 RESID 42 (C): HA 5.867 5.867 5.128 0.739 RESID 42 (C): CA 52.180 52.180 56.138 -3.958 RESID 42 (C): CB 42.060 42.060 27.182 14.878 RESID 42 (C): H 8.263 8.263 8.050 0.213 RESID 43 (P): HA 4.110 4.110 4.331 -0.221 RESID 43 (P): C 178.696 178.696 177.910 0.786 RESID 43 (P): CA 65.933 65.933 65.696 0.237 RESID 43 (P): CB 30.667 30.667 32.356 -1.689 RESID 44 (V): N 119.320 119.320 117.458 1.862 RESID 44 (V): HA 3.950 3.950 4.107 -0.157 RESID 44 (V): C 181.231 181.231 178.383 2.848 RESID 44 (V): CA 65.088 65.088 65.719 -0.631 RESID 44 (V): CB 31.012 31.012 31.372 -0.360 RESID 44 (V): H 7.765 7.765 8.271 -0.506 RESID 45 (T): N 123.436 123.436 115.760 7.676 RESID 45 (T): HA 3.932 3.932 4.026 -0.094 RESID 45 (T): C 176.057 176.057 174.796 1.261 RESID 45 (T): CA 68.006 68.006 65.370 2.636 RESID 45 (T): CB 68.067 68.067 68.442 -0.374 RESID 45 (T): H 9.493 9.493 7.916 1.577 RESID 46 (C): N 111.562 111.562 117.281 -5.719 RESID 46 (C): HA 4.704 4.704 4.273 0.431 RESID 46 (C): C 174.893 174.893 175.123 -0.230 RESID 46 (C): CA 51.191 51.191 58.423 -7.232 RESID 46 (C): CB 33.122 33.122 26.434 6.688 RESID 46 (C): H 8.217 8.217 7.608 0.609 RESID 47 (G): N 108.271 108.271 107.535 0.736 RESID 47 (G): C 175.247 175.247 174.846 0.401 RESID 47 (G): CA 46.221 46.221 45.430 0.791 RESID 47 (G): H 7.634 7.634 7.402 0.232 RESID 48 (F): N 119.119 119.119 116.830 2.289 RESID 48 (F): HA 4.711 4.711 4.835 -0.124 RESID 48 (F): C 175.748 175.748 176.204 -0.456 RESID 48 (F): CA 55.736 55.736 56.710 -0.974 RESID 48 (F): CB 37.919 37.919 39.986 -2.067 RESID 48 (F): H 8.782 8.782 8.483 0.299 RESID 49 (C): N 113.564 113.564 117.210 -3.646 RESID 49 (C): HA 4.809 4.809 4.877 -0.068 RESID 49 (C): C 171.710 171.710 172.991 -1.281 RESID 49 (C): CA 53.634 53.634 57.637 -4.003 RESID 49 (C): CB 45.018 45.018 30.704 14.314 RESID 49 (C): H 7.766 7.766 7.960 -0.194 RESID 50 (E): N 121.996 121.996 122.075 -0.079 RESID 50 (E): HA 4.783 4.783 4.792 -0.009 RESID 50 (E): CA 52.381 52.381 54.243 -1.862 RESID 50 (E): CB 30.194 30.194 29.793 0.401 RESID 50 (E): H 8.507 8.507 8.673 -0.166 N HA C CA CB H RESID 3 (I): -0.578 0.118 -1.030 -1.515 -0.006 -0.308 RESID 4 (R): 4.860 0.037 -1.729 -1.083 1.774 0.198 RESID 5 (T): -0.891 0.078 -0.236 -1.592 1.495 0.842 RESID 6 (A): 1.477 0.046 -0.344 -0.472 -0.085 1.028 RESID 7 (A): 0.314 -0.017 0.535 0.865 -0.509 0.650 RESID 8 (D): -3.993 -0.073 -0.599 -1.181 -0.310 -0.528 RESID 9 (M): 2.880 -0.031 -0.258 -0.144 1.206 0.136 RESID 10 (E): 1.828 0.055 0.259 -0.433 0.005 0.049 RESID 11 (H): -0.997 -0.002 -1.068 -2.089 -1.260 0.748 RESID 12 (C): -0.135 -0.268 -1.098 -3.030 11.343 0.195 RESID 13 (A): 2.427 -0.148 0.266 0.648 -0.405 -0.459 RESID 14 (D): 2.391 0.380 1.323 1.290 -0.282 0.249 RESID 15 (E): 5.046 0.064 0.812 0.062 -0.761 0.983 RESID 16 (K): 3.162 -0.036 0.663 -0.184 -0.239 0.131 RESID 17 (N): -1.174 0.009 -0.763 -0.314 -0.665 0.803 RESID 18 (F): 2.780 -0.329 0.740 0.779 0.095 0.292 RESID 19 (D): -0.839 0.195 0.070 -1.837 -1.012 -0.095 RESID 20 (C): 2.107 0.065 0.208 -3.717 11.372 0.261 RESID 21 (R): 0.596 -0.034 0.739 -0.187 -0.890 0.147 RESID 22 (R): 3.542 -0.218 0.013 -0.740 -0.179 -0.658 RESID 23 (S): 0.888 0.078 -0.632 1.832 0.429 -0.614 RESID 24 (L): -1.785 -0.063 2.625 -0.071 -0.454 -0.450 RESID 25 (R): 1.300 -0.005 -0.288 -0.265 0.195 -0.355 RESID 26 (N): -0.632 -0.032 -0.105 -0.281 0.467 0.325 RESID 27 (G): -1.209 ----- 1.438 0.293 ----- -0.288 RESID 28 (D): -1.375 -0.187 -0.396 0.288 0.216 -0.532 RESID 29 (C): -1.896 -0.271 -1.166 -5.190 6.984 -0.221 RESID 30 (D): -2.192 0.136 -0.916 -1.500 0.888 -0.697 RESID 31 (N): -0.351 -0.001 0.543 -1.051 0.008 -0.528 RESID 32 (D): 1.695 -0.045 0.806 0.435 -0.290 0.289 RESID 33 (D): -0.810 0.024 0.022 0.082 -0.321 0.183 RESID 34 (K): -0.957 0.239 -1.907 -1.732 0.385 0.128 RESID 35 (L): -0.977 -0.020 1.442 -0.086 0.611 -0.825 RESID 36 (L): 0.200 0.077 1.574 -0.633 -1.255 0.149 RESID 37 (E): 1.142 -0.029 -0.096 -0.373 0.248 -0.129 RESID 38 (M): -0.479 0.116 -0.237 -0.833 3.098 0.410 RESID 39 (G): 0.169 ----- -1.608 -0.673 ----- -0.110 RESID 40 (Y): -2.923 0.095 0.871 -1.191 -0.636 -0.347 RESID 41 (Y): -0.232 -0.076 1.398 -1.159 0.812 -0.159 RESID 42 (C): -0.871 0.739 ----- -3.958 14.878 0.213 RESID 43 (P): ----- -0.221 0.786 0.237 -1.689 ----- RESID 44 (V): 1.862 -0.157 2.848 -0.631 -0.360 -0.506 RESID 45 (T): 7.676 -0.094 1.261 2.636 -0.374 1.577 RESID 46 (C): -5.719 0.431 -0.230 -7.232 6.688 0.609 RESID 47 (G): 0.736 ----- 0.401 0.791 ----- 0.232 RESID 48 (F): 2.289 -0.124 -0.456 -0.974 -2.067 0.299 RESID 49 (C): -3.646 -0.068 -1.281 -4.003 14.314 -0.194 RESID 50 (E): -0.079 -0.009 ----- -1.862 0.401 -0.166 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 48 Average Difference: -0.327 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 52 Average Difference: -0.035 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 47 Average Difference: -0.078 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.921 ppm Count: 49 Average Difference: 0.853 +/- 1.739 ppm DATA CS_STAT_INFO CB RMS: 4.201 ppm Count: 46 Average Difference: -1.378 +/- 4.013 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 48 Average Difference: -0.072 +/- 0.511 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 123.263 -1.424 RESID 2 (D): HA 4.685 4.685 4.747 -0.062 RESID 2 (D): C 175.735 175.735 177.565 -1.830 RESID 2 (D): CA 53.965 53.965 53.837 0.128 RESID 2 (D): CB 41.031 41.031 41.367 -0.336 RESID 2 (D): H 8.735 8.735 8.498 0.237 RESID 3 (I): N 121.374 121.374 122.820 -1.446 RESID 3 (I): HA 4.109 4.109 3.892 0.217 RESID 3 (I): C 176.131 176.131 177.181 -1.050 RESID 3 (I): CA 60.961 60.961 62.478 -1.517 RESID 3 (I): CB 38.238 38.238 38.064 0.174 RESID 3 (I): H 8.204 8.204 8.500 -0.296 RESID 4 (R): N 124.665 124.665 119.703 4.962 RESID 4 (R): HA 4.361 4.361 4.182 0.179 RESID 4 (R): C 176.279 176.279 177.662 -1.383 RESID 4 (R): CA 55.740 55.740 57.699 -1.958 RESID 4 (R): CB 30.577 30.577 29.459 1.118 RESID 4 (R): H 8.378 8.378 8.189 0.189 RESID 5 (T): N 114.675 114.675 114.457 0.218 RESID 5 (T): HA 4.340 4.340 4.333 0.007 RESID 5 (T): C 174.362 174.362 174.948 -0.586 RESID 5 (T): CA 61.127 61.127 62.872 -1.745 RESID 5 (T): CB 69.840 69.840 68.662 1.178 RESID 5 (T): H 8.200 8.200 7.519 0.681 RESID 6 (A): N 125.610 125.610 123.355 2.255 RESID 6 (A): HA 4.249 4.249 4.290 -0.041 RESID 6 (A): C 177.708 177.708 176.632 1.076 RESID 6 (A): CA 52.596 52.596 52.048 0.548 RESID 6 (A): CB 18.902 18.902 18.816 0.086 RESID 6 (A): H 8.308 8.308 7.482 0.826 RESID 7 (A): N 122.285 122.285 121.724 0.561 RESID 7 (A): HA 4.214 4.214 3.993 0.221 RESID 7 (A): C 177.679 177.679 176.707 0.972 RESID 7 (A): CA 52.554 52.554 53.278 -0.723 RESID 7 (A): CB 18.895 18.895 17.911 0.984 RESID 7 (A): H 8.158 8.158 7.323 0.835 RESID 8 (D): N 118.260 118.260 119.369 -1.109 RESID 8 (D): HA 4.565 4.565 4.634 -0.069 RESID 8 (D): C 176.337 176.337 176.887 -0.550 RESID 8 (D): CA 53.840 53.840 54.676 -0.836 RESID 8 (D): CB 40.532 40.532 40.831 -0.299 RESID 8 (D): H 8.143 8.143 8.447 -0.304 RESID 9 (M): N 120.030 120.030 118.505 1.525 RESID 9 (M): HA 4.394 4.394 4.535 -0.141 RESID 9 (M): C 176.396 176.396 176.899 -0.503 RESID 9 (M): CA 55.336 55.336 54.018 1.318 RESID 9 (M): CB 32.471 32.471 31.433 1.038 RESID 9 (M): H 8.141 8.141 7.969 0.172 RESID 10 (E): N 120.623 120.623 118.636 1.987 RESID 10 (E): HA 4.154 4.154 4.139 0.015 RESID 10 (E): C 176.190 176.190 176.230 -0.040 RESID 10 (E): CA 56.674 56.674 57.672 -0.998 RESID 10 (E): CB 29.607 29.607 29.882 -0.275 RESID 10 (E): H 8.292 8.292 8.304 -0.012 RESID 11 (H): N 117.798 117.798 119.003 -1.205 RESID 11 (H): HA 4.674 4.674 4.698 -0.024 RESID 11 (H): C 173.434 173.434 174.301 -0.867 RESID 11 (H): CA 54.260 54.260 54.848 -0.588 RESID 11 (H): CB 28.816 28.816 30.538 -1.722 RESID 11 (H): H 8.230 8.230 7.553 0.677 RESID 12 (C): N 123.037 123.037 123.905 -0.868 RESID 12 (C): HA 4.480 4.480 4.692 -0.212 RESID 12 (C): C 171.960 171.960 173.086 -1.126 RESID 12 (C): CA 55.284 55.284 58.503 -3.219 RESID 12 (C): CB 41.280 41.280 28.369 12.912 RESID 12 (C): H 8.568 8.568 8.552 0.016 RESID 13 (A): N 126.606 126.606 125.586 1.020 RESID 13 (A): HA 4.423 4.423 4.550 -0.127 RESID 13 (A): C 175.866 175.866 175.871 -0.005 RESID 13 (A): CA 51.636 51.636 51.114 0.522 RESID 13 (A): CB 21.355 21.355 21.456 -0.101 RESID 13 (A): H 7.778 7.778 8.274 -0.496 RESID 14 (D): N 121.969 121.969 121.243 0.726 RESID 14 (D): HA 4.923 4.923 4.609 0.314 RESID 14 (D): C 177.310 177.310 176.482 0.828 RESID 14 (D): CA 53.827 53.827 54.099 -0.272 RESID 14 (D): CB 40.869 40.869 41.215 -0.346 RESID 14 (D): H 8.604 8.604 8.494 0.110 RESID 15 (E): N 125.948 125.948 123.817 2.131 RESID 15 (E): HA 4.314 4.314 4.228 0.086 RESID 15 (E): C 177.531 177.531 176.699 0.832 RESID 15 (E): CA 56.341 56.341 56.797 -0.456 RESID 15 (E): CB 29.836 29.836 30.387 -0.551 RESID 15 (E): H 9.520 9.520 8.679 0.841 RESID 16 (K): N 126.434 126.434 122.986 3.448 RESID 16 (K): HA 4.167 4.167 4.243 -0.076 RESID 16 (K): C 177.399 177.399 176.606 0.793 RESID 16 (K): CA 58.312 58.312 58.269 0.043 RESID 16 (K): CB 32.303 32.303 32.604 -0.301 RESID 16 (K): H 8.591 8.591 8.483 0.108 RESID 17 (N): N 115.939 115.939 117.268 -1.329 RESID 17 (N): HA 4.742 4.742 4.755 -0.013 RESID 17 (N): C 173.861 173.861 174.563 -0.702 RESID 17 (N): CA 53.245 53.245 53.506 -0.261 RESID 17 (N): CB 37.964 37.964 38.721 -0.757 RESID 17 (N): H 9.019 9.019 8.203 0.816 RESID 18 (F): N 122.971 122.971 120.364 2.607 RESID 18 (F): HA 4.249 4.249 4.600 -0.351 RESID 18 (F): C 174.716 174.716 173.945 0.771 RESID 18 (F): CA 57.809 57.809 57.009 0.800 RESID 18 (F): CB 41.528 41.528 41.494 0.034 RESID 18 (F): H 7.851 7.851 7.678 0.173 RESID 19 (D): N 126.991 126.991 127.961 -0.970 RESID 19 (D): HA 4.882 4.882 4.644 0.238 RESID 19 (D): C 176.264 176.264 176.231 0.033 RESID 19 (D): CA 51.600 51.600 53.486 -1.886 RESID 19 (D): CB 38.276 38.276 39.148 -0.872 RESID 19 (D): H 8.001 8.001 8.131 -0.130 RESID 20 (C): N 125.111 125.111 122.809 2.302 RESID 20 (C): HA 4.764 4.764 4.667 0.097 RESID 20 (C): C 176.853 176.853 176.644 0.209 RESID 20 (C): CA 57.204 57.204 61.021 -3.817 RESID 20 (C): CB 38.893 38.893 27.370 11.523 RESID 20 (C): H 8.487 8.487 8.236 0.251 RESID 21 (R): N 121.691 121.691 120.980 0.711 RESID 21 (R): HA 3.963 3.963 4.027 -0.064 RESID 21 (R): C 178.814 178.814 178.128 0.686 RESID 21 (R): CA 59.324 59.324 59.371 -0.047 RESID 21 (R): CB 28.789 28.789 29.637 -0.849 RESID 21 (R): H 8.632 8.632 8.482 0.150 RESID 22 (R): N 121.608 121.608 118.166 3.442 RESID 22 (R): HA 3.854 3.854 4.068 -0.214 RESID 22 (R): C 178.224 178.224 178.202 0.022 RESID 22 (R): CA 58.746 58.746 59.439 -0.693 RESID 22 (R): CB 29.730 29.730 29.919 -0.189 RESID 22 (R): H 7.715 7.715 8.232 -0.517 RESID 23 (S): N 116.868 116.868 116.037 0.831 RESID 23 (S): HA 4.343 4.343 4.262 0.081 RESID 23 (S): C 176.057 176.057 176.722 -0.665 RESID 23 (S): CA 63.704 63.704 61.882 1.822 RESID 23 (S): CB 63.778 63.778 63.444 0.334 RESID 23 (S): H 7.396 7.396 8.072 -0.676 RESID 24 (L): N 122.517 122.517 124.245 -1.728 RESID 24 (L): HA 4.217 4.217 4.257 -0.040 RESID 24 (L): C 181.511 181.511 178.873 2.638 RESID 24 (L): CA 57.641 57.641 57.689 -0.048 RESID 24 (L): CB 41.548 41.548 42.003 -0.455 RESID 24 (L): H 8.359 8.359 8.836 -0.477 RESID 25 (R): N 120.439 120.439 118.932 1.507 RESID 25 (R): HA 4.043 4.043 4.074 -0.031 RESID 25 (R): C 177.458 177.458 177.675 -0.217 RESID 25 (R): CA 58.463 58.463 58.636 -0.173 RESID 25 (R): CB 29.743 29.743 29.571 0.172 RESID 25 (R): H 8.055 8.055 8.216 -0.161 RESID 26 (N): N 116.132 116.132 115.922 0.210 RESID 26 (N): HA 4.699 4.699 4.727 -0.028 RESID 26 (N): C 175.704 175.704 175.473 0.231 RESID 26 (N): CA 52.841 52.841 53.187 -0.346 RESID 26 (N): CB 38.803 38.803 38.145 0.659 RESID 26 (N): H 8.145 8.145 7.757 0.388 RESID 27 (G): N 106.366 106.366 107.390 -1.024 RESID 27 (G): C 177.045 177.045 175.611 1.434 RESID 27 (G): CA 45.643 45.643 45.799 -0.156 RESID 27 (G): H 7.682 7.682 7.848 -0.166 RESID 28 (D): N 120.906 120.906 121.673 -0.767 RESID 28 (D): HA 4.346 4.346 4.453 -0.107 RESID 28 (D): C 177.885 177.885 177.862 0.023 RESID 28 (D): CA 57.373 57.373 56.996 0.377 RESID 28 (D): CB 41.212 41.212 40.957 0.255 RESID 28 (D): H 8.422 8.422 8.862 -0.440 RESID 29 (C): N 112.883 112.883 114.534 -1.651 RESID 29 (C): HA 4.223 4.223 4.495 -0.272 RESID 29 (C): C 174.539 174.539 175.700 -1.161 RESID 29 (C): CA 54.702 54.702 59.827 -5.125 RESID 29 (C): CB 33.480 33.480 26.502 6.978 RESID 29 (C): H 8.230 8.230 8.468 -0.238 RESID 30 (D): N 115.191 115.191 117.917 -2.726 RESID 30 (D): HA 4.905 4.905 4.817 0.088 RESID 30 (D): C 174.245 174.245 175.140 -0.895 RESID 30 (D): CA 52.794 52.794 54.435 -1.641 RESID 30 (D): CB 42.028 42.028 41.023 1.005 RESID 30 (D): H 7.303 7.303 7.994 -0.691 RESID 31 (N): N 119.001 119.001 119.103 -0.102 RESID 31 (N): HA 4.826 4.826 4.844 -0.018 RESID 31 (N): C 176.706 176.706 175.917 0.789 RESID 31 (N): CA 51.456 51.456 52.257 -0.801 RESID 31 (N): CB 39.474 39.474 39.960 -0.486 RESID 31 (N): H 7.137 7.137 7.671 -0.534 RESID 32 (D): N 128.541 128.541 127.222 1.319 RESID 32 (D): HA 4.350 4.350 4.339 0.011 RESID 32 (D): C 177.752 177.752 176.783 0.969 RESID 32 (D): CA 57.559 57.559 56.807 0.752 RESID 32 (D): CB 40.323 40.323 41.010 -0.686 RESID 32 (D): H 9.301 9.301 9.029 0.272 RESID 33 (D): N 117.374 117.374 117.716 -0.342 RESID 33 (D): HA 4.591 4.591 4.488 0.103 RESID 33 (D): C 177.369 177.369 177.404 -0.035 RESID 33 (D): CA 56.029 56.029 55.949 0.080 RESID 33 (D): CB 40.487 40.487 41.221 -0.734 RESID 33 (D): H 8.350 8.350 8.016 0.334 RESID 34 (K): N 116.891 116.891 117.435 -0.544 RESID 34 (K): HA 4.817 4.817 4.532 0.285 RESID 34 (K): C 175.969 175.969 178.096 -2.127 RESID 34 (K): CA 54.197 54.197 55.990 -1.793 RESID 34 (K): CB 33.697 33.697 33.226 0.471 RESID 34 (K): H 7.923 7.923 7.801 0.122 RESID 35 (L): N 121.373 121.373 122.526 -1.153 RESID 35 (L): HA 4.120 4.120 4.124 -0.004 RESID 35 (L): C 179.683 179.683 178.274 1.409 RESID 35 (L): CA 58.767 58.767 58.986 -0.219 RESID 35 (L): CB 42.354 42.354 41.735 0.619 RESID 35 (L): H 7.205 7.205 8.266 -1.061 RESID 36 (L): N 119.471 119.471 119.128 0.343 RESID 36 (L): HA 4.025 4.025 3.960 0.065 RESID 36 (L): C 179.890 179.890 178.306 1.584 RESID 36 (L): CA 57.683 57.683 58.357 -0.674 RESID 36 (L): CB 40.586 40.586 41.863 -1.277 RESID 36 (L): H 8.348 8.348 8.028 0.320 RESID 37 (E): N 120.392 120.392 119.311 1.081 RESID 37 (E): HA 4.061 4.061 4.072 -0.011 RESID 37 (E): C 179.035 179.035 179.130 -0.095 RESID 37 (E): CA 59.318 59.318 59.695 -0.377 RESID 37 (E): CB 29.679 29.679 29.418 0.261 RESID 37 (E): H 8.097 8.097 8.214 -0.117 RESID 38 (M): N 118.342 118.342 118.723 -0.381 RESID 38 (M): HA 4.445 4.445 4.387 0.058 RESID 38 (M): C 179.256 179.256 179.491 -0.235 RESID 38 (M): CA 56.610 56.610 57.145 -0.535 RESID 38 (M): CB 34.840 34.840 31.671 3.170 RESID 38 (M): H 9.155 9.155 8.815 0.340 RESID 39 (G): N 106.622 106.622 106.856 -0.234 RESID 39 (G): C 173.758 173.758 175.364 -1.606 RESID 39 (G): CA 46.432 46.432 47.246 -0.814 RESID 39 (G): H 8.440 8.440 8.668 -0.228 RESID 40 (Y): N 118.149 118.149 120.874 -2.725 RESID 40 (Y): HA 4.346 4.346 4.226 0.120 RESID 40 (Y): C 177.030 177.030 176.660 0.370 RESID 40 (Y): CA 59.352 59.352 60.380 -1.028 RESID 40 (Y): CB 38.824 38.824 39.589 -0.765 RESID 40 (Y): H 7.273 7.273 7.646 -0.373 RESID 41 (Y): N 114.236 114.236 115.844 -1.608 RESID 41 (Y): HA 4.264 4.264 4.372 -0.108 RESID 41 (Y): C 176.735 176.735 175.444 1.291 RESID 41 (Y): CA 60.472 60.472 61.849 -1.377 RESID 41 (Y): CB 40.328 40.328 39.440 0.888 RESID 41 (Y): H 8.406 8.406 8.740 -0.334 RESID 42 (C): N 114.860 114.860 115.655 -0.795 RESID 42 (C): HA 5.867 5.867 5.150 0.717 RESID 42 (C): CA 52.180 52.180 56.203 -4.023 RESID 42 (C): CB 42.060 42.060 27.288 14.772 RESID 42 (C): H 8.263 8.263 8.106 0.157 RESID 43 (P): HA 4.110 4.110 4.397 -0.287 RESID 43 (P): C 178.696 178.696 178.012 0.684 RESID 43 (P): CA 65.933 65.933 65.629 0.304 RESID 43 (P): CB 30.667 30.667 32.447 -1.780 RESID 44 (V): N 119.320 119.320 118.997 0.323 RESID 44 (V): HA 3.950 3.950 4.126 -0.176 RESID 44 (V): C 181.231 181.231 179.114 2.117 RESID 44 (V): CA 65.088 65.088 65.234 -0.146 RESID 44 (V): CB 31.012 31.012 31.750 -0.738 RESID 44 (V): H 7.765 7.765 7.661 0.104 RESID 45 (T): N 123.436 123.436 116.843 6.593 RESID 45 (T): HA 3.932 3.932 3.999 -0.067 RESID 45 (T): C 176.057 176.057 175.327 0.730 RESID 45 (T): CA 68.006 68.006 65.986 2.020 RESID 45 (T): CB 68.067 68.067 68.415 -0.348 RESID 45 (T): H 9.493 9.493 8.664 0.829 RESID 46 (C): N 111.562 111.562 117.273 -5.711 RESID 46 (C): HA 4.704 4.704 4.265 0.439 RESID 46 (C): C 174.893 174.893 175.152 -0.259 RESID 46 (C): CA 51.191 51.191 58.483 -7.292 RESID 46 (C): CB 33.122 33.122 26.526 6.596 RESID 46 (C): H 8.217 8.217 7.583 0.634 RESID 47 (G): N 108.271 108.271 107.479 0.792 RESID 47 (G): C 175.247 175.247 174.825 0.422 RESID 47 (G): CA 46.221 46.221 45.422 0.799 RESID 47 (G): H 7.634 7.634 7.452 0.182 RESID 48 (F): N 119.119 119.119 116.886 2.233 RESID 48 (F): HA 4.711 4.711 4.843 -0.132 RESID 48 (F): C 175.748 175.748 176.227 -0.479 RESID 48 (F): CA 55.736 55.736 56.807 -1.071 RESID 48 (F): CB 37.919 37.919 40.133 -2.214 RESID 48 (F): H 8.782 8.782 8.513 0.269 RESID 49 (C): N 113.564 113.564 117.253 -3.689 RESID 49 (C): HA 4.809 4.809 4.915 -0.106 RESID 49 (C): C 171.710 171.710 173.007 -1.297 RESID 49 (C): CA 53.634 53.634 57.632 -3.998 RESID 49 (C): CB 45.018 45.018 30.842 14.176 RESID 49 (C): H 7.766 7.766 7.986 -0.220 RESID 50 (E): N 121.996 121.996 122.152 -0.156 RESID 50 (E): HA 4.783 4.783 4.790 -0.007 RESID 50 (E): CA 52.381 52.381 54.185 -1.804 RESID 50 (E): CB 30.194 30.194 29.875 0.319 RESID 50 (E): H 8.507 8.507 8.692 -0.185 N HA C CA CB H RESID 3 (I): -1.446 0.217 -1.050 -1.517 0.174 -0.296 RESID 4 (R): 4.962 0.179 -1.383 -1.958 1.118 0.189 RESID 5 (T): 0.218 0.007 -0.586 -1.745 1.178 0.681 RESID 6 (A): 2.255 -0.041 1.076 0.548 0.086 0.826 RESID 7 (A): 0.561 0.221 0.972 -0.723 0.984 0.835 RESID 8 (D): -1.109 -0.069 -0.550 -0.836 -0.299 -0.304 RESID 9 (M): 1.525 -0.141 -0.503 1.318 1.038 0.172 RESID 10 (E): 1.987 0.015 -0.040 -0.998 -0.275 -0.012 RESID 11 (H): -1.205 -0.024 -0.867 -0.588 -1.722 0.677 RESID 12 (C): -0.868 -0.212 -1.126 -3.219 12.912 0.016 RESID 13 (A): 1.020 -0.127 -0.005 0.522 -0.101 -0.496 RESID 14 (D): 0.726 0.314 0.828 -0.272 -0.346 0.110 RESID 15 (E): 2.131 0.086 0.832 -0.456 -0.551 0.841 RESID 16 (K): 3.448 -0.076 0.793 0.043 -0.301 0.108 RESID 17 (N): -1.329 -0.013 -0.702 -0.261 -0.757 0.816 RESID 18 (F): 2.607 -0.351 0.771 0.800 0.034 0.173 RESID 19 (D): -0.970 0.238 0.033 -1.886 -0.872 -0.130 RESID 20 (C): 2.302 0.097 0.209 -3.817 11.523 0.251 RESID 21 (R): 0.711 -0.064 0.686 -0.047 -0.849 0.150 RESID 22 (R): 3.442 -0.214 0.022 -0.693 -0.189 -0.517 RESID 23 (S): 0.831 0.081 -0.665 1.822 0.334 -0.676 RESID 24 (L): -1.728 -0.040 2.638 -0.048 -0.455 -0.477 RESID 25 (R): 1.507 -0.031 -0.217 -0.173 0.172 -0.161 RESID 26 (N): 0.210 -0.028 0.231 -0.346 0.659 0.388 RESID 27 (G): -1.024 ----- 1.434 -0.156 ----- -0.166 RESID 28 (D): -0.767 -0.107 0.023 0.377 0.255 -0.440 RESID 29 (C): -1.651 -0.272 -1.161 -5.125 6.978 -0.238 RESID 30 (D): -2.726 0.088 -0.895 -1.641 1.005 -0.691 RESID 31 (N): -0.102 -0.018 0.789 -0.801 -0.486 -0.534 RESID 32 (D): 1.319 0.011 0.969 0.752 -0.686 0.272 RESID 33 (D): -0.342 0.103 -0.035 0.080 -0.734 0.334 RESID 34 (K): -0.544 0.285 -2.127 -1.793 0.471 0.122 RESID 35 (L): -1.153 -0.004 1.409 -0.219 0.619 -1.061 RESID 36 (L): 0.343 0.065 1.584 -0.674 -1.277 0.320 RESID 37 (E): 1.081 -0.011 -0.095 -0.377 0.261 -0.117 RESID 38 (M): -0.381 0.058 -0.235 -0.535 3.170 0.340 RESID 39 (G): -0.234 ----- -1.606 -0.814 ----- -0.228 RESID 40 (Y): -2.725 0.120 0.370 -1.028 -0.765 -0.373 RESID 41 (Y): -1.608 -0.108 1.291 -1.377 0.888 -0.334 RESID 42 (C): -0.795 0.717 ----- -4.023 14.772 0.157 RESID 43 (P): ----- -0.287 0.684 0.304 -1.780 ----- RESID 44 (V): 0.323 -0.176 2.117 -0.146 -0.738 0.104 RESID 45 (T): 6.593 -0.067 0.730 2.020 -0.348 0.829 RESID 46 (C): -5.711 0.439 -0.259 -7.292 6.596 0.634 RESID 47 (G): 0.792 ----- 0.422 0.799 ----- 0.182 RESID 48 (F): 2.233 -0.132 -0.479 -1.071 -2.214 0.269 RESID 49 (C): -3.689 -0.106 -1.297 -3.998 14.176 -0.220 RESID 50 (E): -0.156 -0.007 ----- -1.804 0.319 -0.185 DATA CS_STAT_INFO N RMS: 2.131 ppm Count: 48 Average Difference: -0.197 +/- 2.144 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 52 Average Difference: -0.036 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 47 Average Difference: -0.068 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.918 ppm Count: 49 Average Difference: 0.876 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 4.291 ppm Count: 46 Average Difference: -1.383 +/- 4.107 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 48 Average Difference: -0.050 +/- 0.452 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.832 0.007 RESID 2 (D): HA 4.685 4.685 4.775 -0.090 RESID 2 (D): C 175.735 175.735 177.547 -1.812 RESID 2 (D): CA 53.965 53.965 53.546 0.419 RESID 2 (D): CB 41.031 41.031 41.716 -0.685 RESID 2 (D): H 8.735 8.735 8.159 0.576 RESID 3 (I): N 121.374 121.374 122.139 -0.765 RESID 3 (I): HA 4.109 4.109 3.959 0.150 RESID 3 (I): C 176.131 176.131 177.152 -1.021 RESID 3 (I): CA 60.961 60.961 62.358 -1.397 RESID 3 (I): CB 38.238 38.238 38.215 0.023 RESID 3 (I): H 8.204 8.204 8.460 -0.256 RESID 4 (R): N 124.665 124.665 120.153 4.512 RESID 4 (R): HA 4.361 4.361 4.228 0.133 RESID 4 (R): C 176.279 176.279 177.873 -1.594 RESID 4 (R): CA 55.740 55.740 57.703 -1.963 RESID 4 (R): CB 30.577 30.577 29.446 1.131 RESID 4 (R): H 8.378 8.378 8.169 0.209 RESID 5 (T): N 114.675 114.675 114.898 -0.223 RESID 5 (T): HA 4.340 4.340 4.297 0.043 RESID 5 (T): C 174.362 174.362 174.954 -0.592 RESID 5 (T): CA 61.127 61.127 62.287 -1.160 RESID 5 (T): CB 69.840 69.840 68.510 1.330 RESID 5 (T): H 8.200 8.200 7.445 0.755 RESID 6 (A): N 125.610 125.610 123.728 1.882 RESID 6 (A): HA 4.249 4.249 4.320 -0.071 RESID 6 (A): C 177.708 177.708 177.747 -0.039 RESID 6 (A): CA 52.596 52.596 52.216 0.380 RESID 6 (A): CB 18.902 18.902 19.100 -0.198 RESID 6 (A): H 8.308 8.308 7.289 1.019 RESID 7 (A): N 122.285 122.285 122.685 -0.400 RESID 7 (A): HA 4.214 4.214 4.194 0.020 RESID 7 (A): C 177.679 177.679 177.219 0.460 RESID 7 (A): CA 52.554 52.554 52.473 0.081 RESID 7 (A): CB 18.895 18.895 19.227 -0.332 RESID 7 (A): H 8.158 8.158 7.448 0.710 RESID 8 (D): N 118.260 118.260 123.282 -5.022 RESID 8 (D): HA 4.565 4.565 4.775 -0.210 RESID 8 (D): C 176.337 176.337 176.548 -0.211 RESID 8 (D): CA 53.840 53.840 54.375 -0.535 RESID 8 (D): CB 40.532 40.532 41.539 -1.007 RESID 8 (D): H 8.143 8.143 8.609 -0.466 RESID 9 (M): N 120.030 120.030 117.749 2.281 RESID 9 (M): HA 4.394 4.394 4.567 -0.173 RESID 9 (M): C 176.396 176.396 177.144 -0.748 RESID 9 (M): CA 55.336 55.336 54.652 0.684 RESID 9 (M): CB 32.471 32.471 31.057 1.414 RESID 9 (M): H 8.141 8.141 8.048 0.093 RESID 10 (E): N 120.623 120.623 120.550 0.073 RESID 10 (E): HA 4.154 4.154 4.075 0.079 RESID 10 (E): C 176.190 176.190 175.905 0.285 RESID 10 (E): CA 56.674 56.674 57.344 -0.670 RESID 10 (E): CB 29.607 29.607 29.714 -0.107 RESID 10 (E): H 8.292 8.292 8.311 -0.019 RESID 11 (H): N 117.798 117.798 119.332 -1.534 RESID 11 (H): HA 4.674 4.674 4.727 -0.053 RESID 11 (H): C 173.434 173.434 174.519 -1.085 RESID 11 (H): CA 54.260 54.260 55.945 -1.685 RESID 11 (H): CB 28.816 28.816 30.416 -1.601 RESID 11 (H): H 8.230 8.230 7.548 0.682 RESID 12 (C): N 123.037 123.037 124.050 -1.013 RESID 12 (C): HA 4.480 4.480 4.657 -0.177 RESID 12 (C): C 171.960 171.960 173.215 -1.255 RESID 12 (C): CA 55.284 55.284 58.701 -3.417 RESID 12 (C): CB 41.280 41.280 27.893 13.386 RESID 12 (C): H 8.568 8.568 8.559 0.009 RESID 13 (A): N 126.606 126.606 125.945 0.661 RESID 13 (A): HA 4.423 4.423 4.589 -0.166 RESID 13 (A): C 175.866 175.866 175.571 0.295 RESID 13 (A): CA 51.636 51.636 51.011 0.625 RESID 13 (A): CB 21.355 21.355 21.939 -0.584 RESID 13 (A): H 7.778 7.778 8.310 -0.532 RESID 14 (D): N 121.969 121.969 119.630 2.339 RESID 14 (D): HA 4.923 4.923 4.523 0.400 RESID 14 (D): C 177.310 177.310 175.940 1.370 RESID 14 (D): CA 53.827 53.827 52.730 1.097 RESID 14 (D): CB 40.869 40.869 41.066 -0.197 RESID 14 (D): H 8.604 8.604 8.381 0.223 RESID 15 (E): N 125.948 125.948 120.809 5.139 RESID 15 (E): HA 4.314 4.314 4.271 0.043 RESID 15 (E): C 177.531 177.531 176.687 0.844 RESID 15 (E): CA 56.341 56.341 56.133 0.208 RESID 15 (E): CB 29.836 29.836 30.723 -0.887 RESID 15 (E): H 9.520 9.520 8.383 1.137 RESID 16 (K): N 126.434 126.434 122.706 3.728 RESID 16 (K): HA 4.167 4.167 4.257 -0.090 RESID 16 (K): C 177.399 177.399 176.580 0.819 RESID 16 (K): CA 58.312 58.312 58.224 0.088 RESID 16 (K): CB 32.303 32.303 32.625 -0.322 RESID 16 (K): H 8.591 8.591 8.489 0.102 RESID 17 (N): N 115.939 115.939 117.225 -1.286 RESID 17 (N): HA 4.742 4.742 4.742 -0.000 RESID 17 (N): C 173.861 173.861 174.680 -0.819 RESID 17 (N): CA 53.245 53.245 53.612 -0.367 RESID 17 (N): CB 37.964 37.964 38.709 -0.745 RESID 17 (N): H 9.019 9.019 8.200 0.819 RESID 18 (F): N 122.971 122.971 120.169 2.802 RESID 18 (F): HA 4.249 4.249 4.574 -0.325 RESID 18 (F): C 174.716 174.716 174.071 0.645 RESID 18 (F): CA 57.809 57.809 57.033 0.776 RESID 18 (F): CB 41.528 41.528 41.441 0.087 RESID 18 (F): H 7.851 7.851 7.708 0.143 RESID 19 (D): N 126.991 126.991 127.244 -0.253 RESID 19 (D): HA 4.882 4.882 4.655 0.227 RESID 19 (D): C 176.264 176.264 176.064 0.200 RESID 19 (D): CA 51.600 51.600 53.430 -1.830 RESID 19 (D): CB 38.276 38.276 39.094 -0.818 RESID 19 (D): H 8.001 8.001 7.993 0.008 RESID 20 (C): N 125.111 125.111 122.310 2.801 RESID 20 (C): HA 4.764 4.764 4.463 0.301 RESID 20 (C): C 176.853 176.853 176.395 0.458 RESID 20 (C): CA 57.204 57.204 61.152 -3.948 RESID 20 (C): CB 38.893 38.893 27.122 11.771 RESID 20 (C): H 8.487 8.487 8.235 0.252 RESID 21 (R): N 121.691 121.691 121.089 0.602 RESID 21 (R): HA 3.963 3.963 4.041 -0.078 RESID 21 (R): C 178.814 178.814 178.012 0.802 RESID 21 (R): CA 59.324 59.324 59.422 -0.098 RESID 21 (R): CB 28.789 28.789 29.679 -0.890 RESID 21 (R): H 8.632 8.632 8.430 0.202 RESID 22 (R): N 121.608 121.608 118.370 3.238 RESID 22 (R): HA 3.854 3.854 4.063 -0.209 RESID 22 (R): C 178.224 178.224 178.348 -0.124 RESID 22 (R): CA 58.746 58.746 59.407 -0.661 RESID 22 (R): CB 29.730 29.730 29.755 -0.025 RESID 22 (R): H 7.715 7.715 8.355 -0.640 RESID 23 (S): N 116.868 116.868 116.591 0.277 RESID 23 (S): HA 4.343 4.343 4.215 0.128 RESID 23 (S): C 176.057 176.057 176.500 -0.443 RESID 23 (S): CA 63.704 63.704 62.772 0.932 RESID 23 (S): CB 63.778 63.778 63.301 0.477 RESID 23 (S): H 7.396 7.396 8.185 -0.789 RESID 24 (L): N 122.517 122.517 123.695 -1.178 RESID 24 (L): HA 4.217 4.217 4.210 0.007 RESID 24 (L): C 181.511 181.511 178.699 2.812 RESID 24 (L): CA 57.641 57.641 57.702 -0.061 RESID 24 (L): CB 41.548 41.548 41.937 -0.389 RESID 24 (L): H 8.359 8.359 8.603 -0.244 RESID 25 (R): N 120.439 120.439 119.047 1.392 RESID 25 (R): HA 4.043 4.043 4.046 -0.003 RESID 25 (R): C 177.458 177.458 177.719 -0.261 RESID 25 (R): CA 58.463 58.463 58.711 -0.248 RESID 25 (R): CB 29.743 29.743 29.532 0.211 RESID 25 (R): H 8.055 8.055 8.331 -0.276 RESID 26 (N): N 116.132 116.132 115.898 0.234 RESID 26 (N): HA 4.699 4.699 4.719 -0.020 RESID 26 (N): C 175.704 175.704 175.508 0.196 RESID 26 (N): CA 52.841 52.841 53.190 -0.349 RESID 26 (N): CB 38.803 38.803 38.152 0.651 RESID 26 (N): H 8.145 8.145 7.777 0.368 RESID 27 (G): N 106.366 106.366 107.406 -1.040 RESID 27 (G): C 177.045 177.045 175.682 1.363 RESID 27 (G): CA 45.643 45.643 45.839 -0.196 RESID 27 (G): H 7.682 7.682 8.023 -0.341 RESID 28 (D): N 120.906 120.906 121.670 -0.764 RESID 28 (D): HA 4.346 4.346 4.446 -0.100 RESID 28 (D): C 177.885 177.885 177.885 0.000 RESID 28 (D): CA 57.373 57.373 56.988 0.385 RESID 28 (D): CB 41.212 41.212 40.928 0.284 RESID 28 (D): H 8.422 8.422 8.876 -0.454 RESID 29 (C): N 112.883 112.883 114.444 -1.561 RESID 29 (C): HA 4.223 4.223 4.495 -0.272 RESID 29 (C): C 174.539 174.539 175.714 -1.175 RESID 29 (C): CA 54.702 54.702 59.716 -5.014 RESID 29 (C): CB 33.480 33.480 26.521 6.959 RESID 29 (C): H 8.230 8.230 8.463 -0.233 RESID 30 (D): N 115.191 115.191 118.028 -2.837 RESID 30 (D): HA 4.905 4.905 4.814 0.091 RESID 30 (D): C 174.245 174.245 175.130 -0.885 RESID 30 (D): CA 52.794 52.794 54.444 -1.650 RESID 30 (D): CB 42.028 42.028 40.996 1.032 RESID 30 (D): H 7.303 7.303 8.063 -0.760 RESID 31 (N): N 119.001 119.001 119.356 -0.355 RESID 31 (N): HA 4.826 4.826 4.835 -0.009 RESID 31 (N): C 176.706 176.706 175.199 1.507 RESID 31 (N): CA 51.456 51.456 52.343 -0.887 RESID 31 (N): CB 39.474 39.474 40.209 -0.735 RESID 31 (N): H 7.137 7.137 7.654 -0.517 RESID 32 (D): N 128.541 128.541 126.151 2.390 RESID 32 (D): HA 4.350 4.350 4.333 0.017 RESID 32 (D): C 177.752 177.752 176.810 0.942 RESID 32 (D): CA 57.559 57.559 56.748 0.811 RESID 32 (D): CB 40.323 40.323 41.072 -0.749 RESID 32 (D): H 9.301 9.301 8.945 0.356 RESID 33 (D): N 117.374 117.374 117.884 -0.510 RESID 33 (D): HA 4.591 4.591 4.490 0.101 RESID 33 (D): C 177.369 177.369 177.339 0.030 RESID 33 (D): CA 56.029 56.029 55.975 0.054 RESID 33 (D): CB 40.487 40.487 41.269 -0.782 RESID 33 (D): H 8.350 8.350 7.946 0.404 RESID 34 (K): N 116.891 116.891 117.387 -0.496 RESID 34 (K): HA 4.817 4.817 4.532 0.285 RESID 34 (K): C 175.969 175.969 178.081 -2.112 RESID 34 (K): CA 54.197 54.197 55.916 -1.719 RESID 34 (K): CB 33.697 33.697 33.249 0.448 RESID 34 (K): H 7.923 7.923 7.763 0.160 RESID 35 (L): N 121.373 121.373 122.570 -1.197 RESID 35 (L): HA 4.120 4.120 4.124 -0.004 RESID 35 (L): C 179.683 179.683 178.247 1.436 RESID 35 (L): CA 58.767 58.767 59.042 -0.275 RESID 35 (L): CB 42.354 42.354 41.815 0.540 RESID 35 (L): H 7.205 7.205 8.316 -1.111 RESID 36 (L): N 119.471 119.471 118.937 0.534 RESID 36 (L): HA 4.025 4.025 3.970 0.055 RESID 36 (L): C 179.890 179.890 178.302 1.588 RESID 36 (L): CA 57.683 57.683 58.444 -0.761 RESID 36 (L): CB 40.586 40.586 41.830 -1.244 RESID 36 (L): H 8.348 8.348 7.966 0.382 RESID 37 (E): N 120.392 120.392 119.046 1.346 RESID 37 (E): HA 4.061 4.061 4.077 -0.016 RESID 37 (E): C 179.035 179.035 179.169 -0.134 RESID 37 (E): CA 59.318 59.318 59.459 -0.141 RESID 37 (E): CB 29.679 29.679 29.036 0.643 RESID 37 (E): H 8.097 8.097 8.246 -0.149 RESID 38 (M): N 118.342 118.342 118.808 -0.466 RESID 38 (M): HA 4.445 4.445 4.344 0.101 RESID 38 (M): C 179.256 179.256 179.401 -0.145 RESID 38 (M): CA 56.610 56.610 57.307 -0.697 RESID 38 (M): CB 34.840 34.840 31.796 3.044 RESID 38 (M): H 9.155 9.155 8.785 0.370 RESID 39 (G): N 106.622 106.622 106.536 0.086 RESID 39 (G): C 173.758 173.758 175.439 -1.681 RESID 39 (G): CA 46.432 46.432 47.168 -0.736 RESID 39 (G): H 8.440 8.440 8.520 -0.080 RESID 40 (Y): N 118.149 118.149 121.078 -2.929 RESID 40 (Y): HA 4.346 4.346 4.263 0.083 RESID 40 (Y): C 177.030 177.030 176.224 0.806 RESID 40 (Y): CA 59.352 59.352 60.625 -1.273 RESID 40 (Y): CB 38.824 38.824 39.467 -0.643 RESID 40 (Y): H 7.273 7.273 7.625 -0.352 RESID 41 (Y): N 114.236 114.236 114.819 -0.583 RESID 41 (Y): HA 4.264 4.264 4.380 -0.116 RESID 41 (Y): C 176.735 176.735 175.471 1.264 RESID 41 (Y): CA 60.472 60.472 61.790 -1.318 RESID 41 (Y): CB 40.328 40.328 39.806 0.522 RESID 41 (Y): H 8.406 8.406 8.480 -0.074 RESID 42 (C): N 114.860 114.860 115.795 -0.935 RESID 42 (C): HA 5.867 5.867 5.147 0.720 RESID 42 (C): CA 52.180 52.180 56.069 -3.889 RESID 42 (C): CB 42.060 42.060 27.120 14.940 RESID 42 (C): H 8.263 8.263 8.045 0.218 RESID 43 (P): HA 4.110 4.110 4.369 -0.259 RESID 43 (P): C 178.696 178.696 177.999 0.697 RESID 43 (P): CA 65.933 65.933 65.584 0.349 RESID 43 (P): CB 30.667 30.667 32.465 -1.798 RESID 44 (V): N 119.320 119.320 117.631 1.689 RESID 44 (V): HA 3.950 3.950 4.090 -0.140 RESID 44 (V): C 181.231 181.231 178.098 3.133 RESID 44 (V): CA 65.088 65.088 65.851 -0.763 RESID 44 (V): CB 31.012 31.012 31.646 -0.634 RESID 44 (V): H 7.765 7.765 8.236 -0.471 RESID 45 (T): N 123.436 123.436 116.006 7.430 RESID 45 (T): HA 3.932 3.932 4.062 -0.130 RESID 45 (T): C 176.057 176.057 174.976 1.081 RESID 45 (T): CA 68.006 68.006 65.108 2.898 RESID 45 (T): CB 68.067 68.067 68.091 -0.024 RESID 45 (T): H 9.493 9.493 7.889 1.604 RESID 46 (C): N 111.562 111.562 117.684 -6.122 RESID 46 (C): HA 4.704 4.704 4.279 0.425 RESID 46 (C): C 174.893 174.893 175.155 -0.262 RESID 46 (C): CA 51.191 51.191 58.354 -7.163 RESID 46 (C): CB 33.122 33.122 26.228 6.894 RESID 46 (C): H 8.217 8.217 7.554 0.663 RESID 47 (G): N 108.271 108.271 107.510 0.761 RESID 47 (G): C 175.247 175.247 174.859 0.388 RESID 47 (G): CA 46.221 46.221 45.494 0.727 RESID 47 (G): H 7.634 7.634 7.633 0.001 RESID 48 (F): N 119.119 119.119 116.927 2.192 RESID 48 (F): HA 4.711 4.711 4.825 -0.114 RESID 48 (F): C 175.748 175.748 176.241 -0.493 RESID 48 (F): CA 55.736 55.736 56.791 -1.055 RESID 48 (F): CB 37.919 37.919 40.101 -2.182 RESID 48 (F): H 8.782 8.782 8.482 0.300 RESID 49 (C): N 113.564 113.564 117.030 -3.466 RESID 49 (C): HA 4.809 4.809 4.833 -0.024 RESID 49 (C): C 171.710 171.710 173.114 -1.404 RESID 49 (C): CA 53.634 53.634 57.856 -4.222 RESID 49 (C): CB 45.018 45.018 30.680 14.338 RESID 49 (C): H 7.766 7.766 7.830 -0.064 RESID 50 (E): N 121.996 121.996 121.576 0.420 RESID 50 (E): HA 4.783 4.783 4.827 -0.044 RESID 50 (E): CA 52.381 52.381 54.195 -1.814 RESID 50 (E): CB 30.194 30.194 30.814 -0.619 RESID 50 (E): H 8.507 8.507 8.702 -0.195 N HA C CA CB H RESID 3 (I): -0.765 0.150 -1.021 -1.397 0.023 -0.256 RESID 4 (R): 4.512 0.133 -1.594 -1.963 1.131 0.209 RESID 5 (T): -0.223 0.043 -0.592 -1.160 1.330 0.755 RESID 6 (A): 1.882 -0.071 -0.039 0.380 -0.198 1.019 RESID 7 (A): -0.400 0.020 0.460 0.081 -0.332 0.710 RESID 8 (D): -5.022 -0.210 -0.211 -0.535 -1.007 -0.466 RESID 9 (M): 2.281 -0.173 -0.748 0.684 1.414 0.093 RESID 10 (E): 0.073 0.079 0.285 -0.670 -0.107 -0.019 RESID 11 (H): -1.534 -0.053 -1.085 -1.685 -1.601 0.682 RESID 12 (C): -1.013 -0.177 -1.255 -3.417 13.386 0.009 RESID 13 (A): 0.661 -0.166 0.295 0.625 -0.584 -0.532 RESID 14 (D): 2.339 0.400 1.370 1.097 -0.197 0.223 RESID 15 (E): 5.139 0.043 0.844 0.208 -0.887 1.137 RESID 16 (K): 3.728 -0.090 0.819 0.088 -0.322 0.102 RESID 17 (N): -1.286 -0.000 -0.819 -0.367 -0.745 0.819 RESID 18 (F): 2.802 -0.325 0.645 0.776 0.087 0.143 RESID 19 (D): -0.253 0.227 0.200 -1.830 -0.818 0.008 RESID 20 (C): 2.801 0.301 0.458 -3.948 11.771 0.252 RESID 21 (R): 0.602 -0.078 0.802 -0.098 -0.890 0.202 RESID 22 (R): 3.238 -0.209 -0.124 -0.661 -0.025 -0.640 RESID 23 (S): 0.277 0.128 -0.443 0.932 0.477 -0.789 RESID 24 (L): -1.178 0.007 2.812 -0.061 -0.389 -0.244 RESID 25 (R): 1.392 -0.003 -0.261 -0.248 0.211 -0.276 RESID 26 (N): 0.234 -0.020 0.196 -0.349 0.651 0.368 RESID 27 (G): -1.040 ----- 1.363 -0.196 ----- -0.341 RESID 28 (D): -0.764 -0.100 0.000 0.385 0.284 -0.454 RESID 29 (C): -1.561 -0.272 -1.175 -5.014 6.959 -0.233 RESID 30 (D): -2.837 0.091 -0.885 -1.650 1.032 -0.760 RESID 31 (N): -0.355 -0.009 1.507 -0.887 -0.735 -0.517 RESID 32 (D): 2.390 0.017 0.942 0.811 -0.749 0.356 RESID 33 (D): -0.510 0.101 0.030 0.054 -0.782 0.404 RESID 34 (K): -0.496 0.285 -2.112 -1.719 0.448 0.160 RESID 35 (L): -1.197 -0.004 1.436 -0.275 0.540 -1.111 RESID 36 (L): 0.534 0.055 1.588 -0.761 -1.244 0.382 RESID 37 (E): 1.346 -0.016 -0.134 -0.141 0.643 -0.149 RESID 38 (M): -0.466 0.101 -0.145 -0.697 3.044 0.370 RESID 39 (G): 0.086 ----- -1.681 -0.736 ----- -0.080 RESID 40 (Y): -2.929 0.083 0.806 -1.273 -0.643 -0.352 RESID 41 (Y): -0.583 -0.116 1.264 -1.318 0.522 -0.074 RESID 42 (C): -0.935 0.720 ----- -3.889 14.940 0.218 RESID 43 (P): ----- -0.259 0.697 0.349 -1.798 ----- RESID 44 (V): 1.689 -0.140 3.133 -0.763 -0.634 -0.471 RESID 45 (T): 7.430 -0.130 1.081 2.898 -0.024 1.604 RESID 46 (C): -6.122 0.425 -0.262 -7.163 6.894 0.663 RESID 47 (G): 0.761 ----- 0.388 0.727 ----- 0.001 RESID 48 (F): 2.192 -0.114 -0.493 -1.055 -2.182 0.300 RESID 49 (C): -3.466 -0.024 -1.404 -4.222 14.338 -0.064 RESID 50 (E): 0.420 -0.044 ----- -1.814 -0.619 -0.195 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 48 Average Difference: -0.289 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 52 Average Difference: -0.035 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 47 Average Difference: -0.109 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 49 Average Difference: 0.846 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 4.374 ppm Count: 46 Average Difference: -1.346 +/- 4.207 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 48 Average Difference: -0.078 +/- 0.532 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.643 -0.804 RESID 2 (D): HA 4.685 4.685 4.674 0.011 RESID 2 (D): C 175.735 175.735 176.981 -1.246 RESID 2 (D): CA 53.965 53.965 53.570 0.395 RESID 2 (D): CB 41.031 41.031 41.725 -0.694 RESID 2 (D): H 8.735 8.735 8.282 0.453 RESID 3 (I): N 121.374 121.374 120.613 0.761 RESID 3 (I): HA 4.109 4.109 3.913 0.196 RESID 3 (I): C 176.131 176.131 177.215 -1.084 RESID 3 (I): CA 60.961 60.961 62.303 -1.342 RESID 3 (I): CB 38.238 38.238 38.014 0.224 RESID 3 (I): H 8.204 8.204 8.335 -0.131 RESID 4 (R): N 124.665 124.665 120.005 4.660 RESID 4 (R): HA 4.361 4.361 4.246 0.115 RESID 4 (R): C 176.279 176.279 177.956 -1.677 RESID 4 (R): CA 55.740 55.740 57.730 -1.990 RESID 4 (R): CB 30.577 30.577 29.505 1.073 RESID 4 (R): H 8.378 8.378 8.149 0.229 RESID 5 (T): N 114.675 114.675 114.755 -0.080 RESID 5 (T): HA 4.340 4.340 4.265 0.075 RESID 5 (T): C 174.362 174.362 174.940 -0.578 RESID 5 (T): CA 61.127 61.127 62.815 -1.688 RESID 5 (T): CB 69.840 69.840 68.466 1.374 RESID 5 (T): H 8.200 8.200 7.457 0.743 RESID 6 (A): N 125.610 125.610 122.873 2.737 RESID 6 (A): HA 4.249 4.249 4.374 -0.125 RESID 6 (A): C 177.708 177.708 177.392 0.316 RESID 6 (A): CA 52.596 52.596 52.214 0.382 RESID 6 (A): CB 18.902 18.902 19.220 -0.318 RESID 6 (A): H 8.308 8.308 7.324 0.984 RESID 7 (A): N 122.285 122.285 122.555 -0.270 RESID 7 (A): HA 4.214 4.214 4.269 -0.055 RESID 7 (A): C 177.679 177.679 177.513 0.166 RESID 7 (A): CA 52.554 52.554 52.547 0.007 RESID 7 (A): CB 18.895 18.895 19.253 -0.358 RESID 7 (A): H 8.158 8.158 7.317 0.841 RESID 8 (D): N 118.260 118.260 122.667 -4.407 RESID 8 (D): HA 4.565 4.565 4.679 -0.114 RESID 8 (D): C 176.337 176.337 176.813 -0.476 RESID 8 (D): CA 53.840 53.840 53.516 0.324 RESID 8 (D): CB 40.532 40.532 41.069 -0.537 RESID 8 (D): H 8.143 8.143 8.707 -0.564 RESID 9 (M): N 120.030 120.030 117.979 2.051 RESID 9 (M): HA 4.394 4.394 4.548 -0.154 RESID 9 (M): C 176.396 176.396 176.599 -0.203 RESID 9 (M): CA 55.336 55.336 53.989 1.347 RESID 9 (M): CB 32.471 32.471 31.134 1.337 RESID 9 (M): H 8.141 8.141 7.883 0.258 RESID 10 (E): N 120.623 120.623 119.011 1.612 RESID 10 (E): HA 4.154 4.154 4.067 0.087 RESID 10 (E): C 176.190 176.190 176.200 -0.010 RESID 10 (E): CA 56.674 56.674 57.602 -0.928 RESID 10 (E): CB 29.607 29.607 29.861 -0.254 RESID 10 (E): H 8.292 8.292 8.395 -0.103 RESID 11 (H): N 117.798 117.798 119.029 -1.231 RESID 11 (H): HA 4.674 4.674 4.731 -0.057 RESID 11 (H): C 173.434 173.434 174.386 -0.952 RESID 11 (H): CA 54.260 54.260 56.056 -1.796 RESID 11 (H): CB 28.816 28.816 30.454 -1.638 RESID 11 (H): H 8.230 8.230 7.583 0.647 RESID 12 (C): N 123.037 123.037 123.961 -0.924 RESID 12 (C): HA 4.480 4.480 4.725 -0.245 RESID 12 (C): C 171.960 171.960 172.959 -0.999 RESID 12 (C): CA 55.284 55.284 58.323 -3.039 RESID 12 (C): CB 41.280 41.280 28.700 12.580 RESID 12 (C): H 8.568 8.568 8.536 0.032 RESID 13 (A): N 126.606 126.606 125.221 1.385 RESID 13 (A): HA 4.423 4.423 4.563 -0.140 RESID 13 (A): C 175.866 175.866 175.838 0.028 RESID 13 (A): CA 51.636 51.636 51.084 0.552 RESID 13 (A): CB 21.355 21.355 21.396 -0.041 RESID 13 (A): H 7.778 7.778 8.268 -0.490 RESID 14 (D): N 121.969 121.969 121.436 0.533 RESID 14 (D): HA 4.923 4.923 4.541 0.382 RESID 14 (D): C 177.310 177.310 176.391 0.919 RESID 14 (D): CA 53.827 53.827 54.207 -0.380 RESID 14 (D): CB 40.869 40.869 41.124 -0.255 RESID 14 (D): H 8.604 8.604 8.510 0.094 RESID 15 (E): N 125.948 125.948 123.340 2.608 RESID 15 (E): HA 4.314 4.314 4.229 0.085 RESID 15 (E): C 177.531 177.531 177.167 0.364 RESID 15 (E): CA 56.341 56.341 56.876 -0.535 RESID 15 (E): CB 29.836 29.836 30.479 -0.643 RESID 15 (E): H 9.520 9.520 8.637 0.883 RESID 16 (K): N 126.434 126.434 123.244 3.190 RESID 16 (K): HA 4.167 4.167 4.179 -0.012 RESID 16 (K): C 177.399 177.399 176.699 0.700 RESID 16 (K): CA 58.312 58.312 58.542 -0.230 RESID 16 (K): CB 32.303 32.303 32.530 -0.227 RESID 16 (K): H 8.591 8.591 8.463 0.128 RESID 17 (N): N 115.939 115.939 117.115 -1.176 RESID 17 (N): HA 4.742 4.742 4.755 -0.013 RESID 17 (N): C 173.861 173.861 174.529 -0.668 RESID 17 (N): CA 53.245 53.245 53.408 -0.163 RESID 17 (N): CB 37.964 37.964 38.611 -0.647 RESID 17 (N): H 9.019 9.019 8.204 0.815 RESID 18 (F): N 122.971 122.971 119.978 2.993 RESID 18 (F): HA 4.249 4.249 4.512 -0.263 RESID 18 (F): C 174.716 174.716 174.441 0.275 RESID 18 (F): CA 57.809 57.809 57.355 0.454 RESID 18 (F): CB 41.528 41.528 41.705 -0.177 RESID 18 (F): H 7.851 7.851 7.611 0.240 RESID 19 (D): N 126.991 126.991 127.605 -0.614 RESID 19 (D): HA 4.882 4.882 4.693 0.189 RESID 19 (D): C 176.264 176.264 176.114 0.150 RESID 19 (D): CA 51.600 51.600 53.518 -1.918 RESID 19 (D): CB 38.276 38.276 39.071 -0.795 RESID 19 (D): H 8.001 8.001 8.121 -0.120 RESID 20 (C): N 125.111 125.111 122.319 2.792 RESID 20 (C): HA 4.764 4.764 4.534 0.230 RESID 20 (C): C 176.853 176.853 176.402 0.451 RESID 20 (C): CA 57.204 57.204 61.138 -3.934 RESID 20 (C): CB 38.893 38.893 27.163 11.730 RESID 20 (C): H 8.487 8.487 8.296 0.191 RESID 21 (R): N 121.691 121.691 121.100 0.591 RESID 21 (R): HA 3.963 3.963 4.057 -0.094 RESID 21 (R): C 178.814 178.814 178.068 0.746 RESID 21 (R): CA 59.324 59.324 59.281 0.044 RESID 21 (R): CB 28.789 28.789 29.598 -0.809 RESID 21 (R): H 8.632 8.632 8.458 0.174 RESID 22 (R): N 121.608 121.608 118.387 3.221 RESID 22 (R): HA 3.854 3.854 4.062 -0.208 RESID 22 (R): C 178.224 178.224 178.308 -0.084 RESID 22 (R): CA 58.746 58.746 59.489 -0.743 RESID 22 (R): CB 29.730 29.730 29.769 -0.039 RESID 22 (R): H 7.715 7.715 8.373 -0.658 RESID 23 (S): N 116.868 116.868 116.454 0.414 RESID 23 (S): HA 4.343 4.343 4.221 0.122 RESID 23 (S): C 176.057 176.057 176.554 -0.497 RESID 23 (S): CA 63.704 63.704 62.726 0.978 RESID 23 (S): CB 63.778 63.778 63.185 0.593 RESID 23 (S): H 7.396 7.396 8.177 -0.781 RESID 24 (L): N 122.517 122.517 123.376 -0.859 RESID 24 (L): HA 4.217 4.217 4.199 0.018 RESID 24 (L): C 181.511 181.511 178.695 2.816 RESID 24 (L): CA 57.641 57.641 57.721 -0.080 RESID 24 (L): CB 41.548 41.548 41.930 -0.382 RESID 24 (L): H 8.359 8.359 8.505 -0.146 RESID 25 (R): N 120.439 120.439 118.832 1.607 RESID 25 (R): HA 4.043 4.043 4.055 -0.012 RESID 25 (R): C 177.458 177.458 177.806 -0.348 RESID 25 (R): CA 58.463 58.463 58.661 -0.198 RESID 25 (R): CB 29.743 29.743 29.556 0.187 RESID 25 (R): H 8.055 8.055 8.154 -0.099 RESID 26 (N): N 116.132 116.132 115.990 0.142 RESID 26 (N): HA 4.699 4.699 4.708 -0.009 RESID 26 (N): C 175.704 175.704 175.580 0.124 RESID 26 (N): CA 52.841 52.841 53.305 -0.464 RESID 26 (N): CB 38.803 38.803 38.064 0.739 RESID 26 (N): H 8.145 8.145 7.874 0.271 RESID 27 (G): N 106.366 106.366 107.270 -0.904 RESID 27 (G): C 177.045 177.045 175.624 1.421 RESID 27 (G): CA 45.643 45.643 45.827 -0.184 RESID 27 (G): H 7.682 7.682 7.864 -0.182 RESID 28 (D): N 120.906 120.906 121.686 -0.780 RESID 28 (D): HA 4.346 4.346 4.460 -0.114 RESID 28 (D): C 177.885 177.885 177.848 0.037 RESID 28 (D): CA 57.373 57.373 56.993 0.380 RESID 28 (D): CB 41.212 41.212 40.968 0.244 RESID 28 (D): H 8.422 8.422 8.737 -0.315 RESID 29 (C): N 112.883 112.883 114.268 -1.385 RESID 29 (C): HA 4.223 4.223 4.482 -0.259 RESID 29 (C): C 174.539 174.539 175.653 -1.114 RESID 29 (C): CA 54.702 54.702 59.707 -5.005 RESID 29 (C): CB 33.480 33.480 26.438 7.042 RESID 29 (C): H 8.230 8.230 8.492 -0.262 RESID 30 (D): N 115.191 115.191 117.928 -2.737 RESID 30 (D): HA 4.905 4.905 4.827 0.078 RESID 30 (D): C 174.245 174.245 175.124 -0.879 RESID 30 (D): CA 52.794 52.794 54.379 -1.585 RESID 30 (D): CB 42.028 42.028 41.123 0.905 RESID 30 (D): H 7.303 7.303 7.950 -0.647 RESID 31 (N): N 119.001 119.001 119.660 -0.659 RESID 31 (N): HA 4.826 4.826 4.824 0.002 RESID 31 (N): C 176.706 176.706 175.276 1.430 RESID 31 (N): CA 51.456 51.456 52.370 -0.913 RESID 31 (N): CB 39.474 39.474 40.077 -0.603 RESID 31 (N): H 7.137 7.137 7.729 -0.592 RESID 32 (D): N 128.541 128.541 126.371 2.170 RESID 32 (D): HA 4.350 4.350 4.318 0.032 RESID 32 (D): C 177.752 177.752 176.916 0.836 RESID 32 (D): CA 57.559 57.559 56.851 0.708 RESID 32 (D): CB 40.323 40.323 41.026 -0.703 RESID 32 (D): H 9.301 9.301 8.970 0.331 RESID 33 (D): N 117.374 117.374 117.922 -0.548 RESID 33 (D): HA 4.591 4.591 4.500 0.091 RESID 33 (D): C 177.369 177.369 177.424 -0.055 RESID 33 (D): CA 56.029 56.029 55.966 0.063 RESID 33 (D): CB 40.487 40.487 41.275 -0.788 RESID 33 (D): H 8.350 8.350 8.101 0.249 RESID 34 (K): N 116.891 116.891 117.669 -0.778 RESID 34 (K): HA 4.817 4.817 4.540 0.277 RESID 34 (K): C 175.969 175.969 178.132 -2.163 RESID 34 (K): CA 54.197 54.197 55.998 -1.801 RESID 34 (K): CB 33.697 33.697 33.177 0.520 RESID 34 (K): H 7.923 7.923 7.753 0.170 RESID 35 (L): N 121.373 121.373 122.493 -1.120 RESID 35 (L): HA 4.120 4.120 4.114 0.006 RESID 35 (L): C 179.683 179.683 178.269 1.414 RESID 35 (L): CA 58.767 58.767 59.019 -0.252 RESID 35 (L): CB 42.354 42.354 41.768 0.586 RESID 35 (L): H 7.205 7.205 8.359 -1.154 RESID 36 (L): N 119.471 119.471 119.054 0.417 RESID 36 (L): HA 4.025 4.025 3.950 0.075 RESID 36 (L): C 179.890 179.890 178.291 1.599 RESID 36 (L): CA 57.683 57.683 58.348 -0.665 RESID 36 (L): CB 40.586 40.586 41.858 -1.272 RESID 36 (L): H 8.348 8.348 8.123 0.225 RESID 37 (E): N 120.392 120.392 119.338 1.054 RESID 37 (E): HA 4.061 4.061 4.074 -0.013 RESID 37 (E): C 179.035 179.035 179.170 -0.135 RESID 37 (E): CA 59.318 59.318 59.733 -0.415 RESID 37 (E): CB 29.679 29.679 29.427 0.253 RESID 37 (E): H 8.097 8.097 8.247 -0.150 RESID 38 (M): N 118.342 118.342 118.737 -0.395 RESID 38 (M): HA 4.445 4.445 4.310 0.135 RESID 38 (M): C 179.256 179.256 179.455 -0.199 RESID 38 (M): CA 56.610 56.610 57.455 -0.845 RESID 38 (M): CB 34.840 34.840 31.681 3.159 RESID 38 (M): H 9.155 9.155 8.823 0.332 RESID 39 (G): N 106.622 106.622 106.628 -0.006 RESID 39 (G): C 173.758 173.758 175.423 -1.665 RESID 39 (G): CA 46.432 46.432 47.173 -0.741 RESID 39 (G): H 8.440 8.440 8.484 -0.044 RESID 40 (Y): N 118.149 118.149 120.566 -2.417 RESID 40 (Y): HA 4.346 4.346 4.225 0.121 RESID 40 (Y): C 177.030 177.030 176.054 0.976 RESID 40 (Y): CA 59.352 59.352 60.431 -1.079 RESID 40 (Y): CB 38.824 38.824 39.532 -0.708 RESID 40 (Y): H 7.273 7.273 7.681 -0.408 RESID 41 (Y): N 114.236 114.236 113.901 0.335 RESID 41 (Y): HA 4.264 4.264 4.286 -0.022 RESID 41 (Y): C 176.735 176.735 175.324 1.411 RESID 41 (Y): CA 60.472 60.472 61.386 -0.914 RESID 41 (Y): CB 40.328 40.328 39.439 0.889 RESID 41 (Y): H 8.406 8.406 8.509 -0.103 RESID 42 (C): N 114.860 114.860 115.684 -0.824 RESID 42 (C): HA 5.867 5.867 5.108 0.759 RESID 42 (C): CA 52.180 52.180 56.178 -3.998 RESID 42 (C): CB 42.060 42.060 27.206 14.854 RESID 42 (C): H 8.263 8.263 8.097 0.166 RESID 43 (P): HA 4.110 4.110 4.374 -0.264 RESID 43 (P): C 178.696 178.696 178.040 0.656 RESID 43 (P): CA 65.933 65.933 65.671 0.262 RESID 43 (P): CB 30.667 30.667 32.423 -1.756 RESID 44 (V): N 119.320 119.320 119.401 -0.081 RESID 44 (V): HA 3.950 3.950 4.127 -0.177 RESID 44 (V): C 181.231 181.231 179.128 2.103 RESID 44 (V): CA 65.088 65.088 65.520 -0.432 RESID 44 (V): CB 31.012 31.012 31.751 -0.739 RESID 44 (V): H 7.765 7.765 7.702 0.063 RESID 45 (T): N 123.436 123.436 116.892 6.544 RESID 45 (T): HA 3.932 3.932 4.036 -0.104 RESID 45 (T): C 176.057 176.057 175.341 0.716 RESID 45 (T): CA 68.006 68.006 65.612 2.394 RESID 45 (T): CB 68.067 68.067 68.107 -0.040 RESID 45 (T): H 9.493 9.493 8.579 0.914 RESID 46 (C): N 111.562 111.562 117.641 -6.079 RESID 46 (C): HA 4.704 4.704 4.280 0.424 RESID 46 (C): C 174.893 174.893 175.084 -0.191 RESID 46 (C): CA 51.191 51.191 58.294 -7.103 RESID 46 (C): CB 33.122 33.122 26.252 6.870 RESID 46 (C): H 8.217 8.217 7.552 0.665 RESID 47 (G): N 108.271 108.271 107.587 0.684 RESID 47 (G): C 175.247 175.247 174.818 0.429 RESID 47 (G): CA 46.221 46.221 45.485 0.736 RESID 47 (G): H 7.634 7.634 7.469 0.165 RESID 48 (F): N 119.119 119.119 116.762 2.357 RESID 48 (F): HA 4.711 4.711 4.842 -0.131 RESID 48 (F): C 175.748 175.748 176.190 -0.442 RESID 48 (F): CA 55.736 55.736 56.708 -0.972 RESID 48 (F): CB 37.919 37.919 40.148 -2.229 RESID 48 (F): H 8.782 8.782 8.511 0.271 RESID 49 (C): N 113.564 113.564 117.096 -3.532 RESID 49 (C): HA 4.809 4.809 4.816 -0.007 RESID 49 (C): C 171.710 171.710 173.122 -1.412 RESID 49 (C): CA 53.634 53.634 57.887 -4.253 RESID 49 (C): CB 45.018 45.018 30.590 14.428 RESID 49 (C): H 7.766 7.766 7.830 -0.064 RESID 50 (E): N 121.996 121.996 121.679 0.317 RESID 50 (E): HA 4.783 4.783 4.815 -0.032 RESID 50 (E): CA 52.381 52.381 54.210 -1.829 RESID 50 (E): CB 30.194 30.194 30.737 -0.543 RESID 50 (E): H 8.507 8.507 8.693 -0.186 N HA C CA CB H RESID 3 (I): 0.761 0.196 -1.084 -1.342 0.224 -0.131 RESID 4 (R): 4.660 0.115 -1.677 -1.990 1.073 0.229 RESID 5 (T): -0.080 0.075 -0.578 -1.688 1.374 0.743 RESID 6 (A): 2.737 -0.125 0.316 0.382 -0.318 0.984 RESID 7 (A): -0.270 -0.055 0.166 0.007 -0.358 0.841 RESID 8 (D): -4.407 -0.114 -0.476 0.324 -0.537 -0.564 RESID 9 (M): 2.051 -0.154 -0.203 1.347 1.337 0.258 RESID 10 (E): 1.612 0.087 -0.010 -0.928 -0.254 -0.103 RESID 11 (H): -1.231 -0.057 -0.952 -1.796 -1.638 0.647 RESID 12 (C): -0.924 -0.245 -0.999 -3.039 12.580 0.032 RESID 13 (A): 1.385 -0.140 0.028 0.552 -0.041 -0.490 RESID 14 (D): 0.533 0.382 0.919 -0.380 -0.255 0.094 RESID 15 (E): 2.608 0.085 0.364 -0.535 -0.643 0.883 RESID 16 (K): 3.190 -0.012 0.700 -0.230 -0.227 0.128 RESID 17 (N): -1.176 -0.013 -0.668 -0.163 -0.647 0.815 RESID 18 (F): 2.993 -0.263 0.275 0.454 -0.177 0.240 RESID 19 (D): -0.614 0.189 0.150 -1.918 -0.795 -0.120 RESID 20 (C): 2.792 0.230 0.451 -3.934 11.730 0.191 RESID 21 (R): 0.591 -0.094 0.746 0.044 -0.809 0.174 RESID 22 (R): 3.221 -0.208 -0.084 -0.743 -0.039 -0.658 RESID 23 (S): 0.414 0.122 -0.497 0.978 0.593 -0.781 RESID 24 (L): -0.859 0.018 2.816 -0.080 -0.382 -0.146 RESID 25 (R): 1.607 -0.012 -0.348 -0.198 0.187 -0.099 RESID 26 (N): 0.142 -0.009 0.124 -0.464 0.739 0.271 RESID 27 (G): -0.904 ----- 1.421 -0.184 ----- -0.182 RESID 28 (D): -0.780 -0.114 0.037 0.380 0.244 -0.315 RESID 29 (C): -1.385 -0.259 -1.114 -5.005 7.042 -0.262 RESID 30 (D): -2.737 0.078 -0.879 -1.585 0.905 -0.647 RESID 31 (N): -0.659 0.002 1.430 -0.913 -0.603 -0.592 RESID 32 (D): 2.170 0.032 0.836 0.708 -0.703 0.331 RESID 33 (D): -0.548 0.091 -0.055 0.063 -0.788 0.249 RESID 34 (K): -0.778 0.277 -2.163 -1.801 0.520 0.170 RESID 35 (L): -1.120 0.006 1.414 -0.252 0.586 -1.154 RESID 36 (L): 0.417 0.075 1.599 -0.665 -1.272 0.225 RESID 37 (E): 1.054 -0.013 -0.135 -0.415 0.253 -0.150 RESID 38 (M): -0.395 0.135 -0.199 -0.845 3.159 0.332 RESID 39 (G): -0.006 ----- -1.665 -0.741 ----- -0.044 RESID 40 (Y): -2.417 0.121 0.976 -1.079 -0.708 -0.408 RESID 41 (Y): 0.335 -0.022 1.411 -0.914 0.889 -0.103 RESID 42 (C): -0.824 0.759 ----- -3.998 14.854 0.166 RESID 43 (P): ----- -0.264 0.656 0.262 -1.756 ----- RESID 44 (V): -0.081 -0.177 2.103 -0.432 -0.739 0.063 RESID 45 (T): 6.544 -0.104 0.716 2.394 -0.040 0.914 RESID 46 (C): -6.079 0.424 -0.191 -7.103 6.870 0.665 RESID 47 (G): 0.684 ----- 0.429 0.736 ----- 0.165 RESID 48 (F): 2.357 -0.131 -0.442 -0.972 -2.229 0.271 RESID 49 (C): -3.532 -0.007 -1.412 -4.253 14.428 -0.064 RESID 50 (E): 0.317 -0.032 ----- -1.829 -0.543 -0.186 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 48 Average Difference: -0.262 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 52 Average Difference: -0.043 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 47 Average Difference: -0.064 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.904 ppm Count: 49 Average Difference: 0.886 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 4.319 ppm Count: 46 Average Difference: -1.356 +/- 4.146 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 48 Average Difference: -0.069 +/- 0.470 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 121.845 -0.006 RESID 2 (D): HA 4.685 4.685 4.739 -0.054 RESID 2 (D): C 175.735 175.735 177.595 -1.860 RESID 2 (D): CA 53.965 53.965 53.600 0.365 RESID 2 (D): CB 41.031 41.031 42.285 -1.254 RESID 2 (D): H 8.735 8.735 8.269 0.466 RESID 3 (I): N 121.374 121.374 123.544 -2.170 RESID 3 (I): HA 4.109 4.109 3.883 0.226 RESID 3 (I): C 176.131 176.131 177.540 -1.409 RESID 3 (I): CA 60.961 60.961 62.587 -1.626 RESID 3 (I): CB 38.238 38.238 38.027 0.211 RESID 3 (I): H 8.204 8.204 8.331 -0.127 RESID 4 (R): N 124.665 124.665 120.243 4.422 RESID 4 (R): HA 4.361 4.361 4.078 0.283 RESID 4 (R): C 176.279 176.279 177.736 -1.457 RESID 4 (R): CA 55.740 55.740 58.689 -2.949 RESID 4 (R): CB 30.577 30.577 29.752 0.825 RESID 4 (R): H 8.378 8.378 8.446 -0.068 RESID 5 (T): N 114.675 114.675 113.170 1.505 RESID 5 (T): HA 4.340 4.340 4.102 0.238 RESID 5 (T): C 174.362 174.362 174.794 -0.432 RESID 5 (T): CA 61.127 61.127 63.731 -2.604 RESID 5 (T): CB 69.840 69.840 69.278 0.562 RESID 5 (T): H 8.200 8.200 7.632 0.568 RESID 6 (A): N 125.610 125.610 123.531 2.079 RESID 6 (A): HA 4.249 4.249 3.922 0.327 RESID 6 (A): C 177.708 177.708 176.597 1.111 RESID 6 (A): CA 52.596 52.596 52.089 0.507 RESID 6 (A): CB 18.902 18.902 17.814 1.088 RESID 6 (A): H 8.308 8.308 7.388 0.920 RESID 7 (A): N 122.285 122.285 121.036 1.249 RESID 7 (A): HA 4.214 4.214 4.163 0.051 RESID 7 (A): C 177.679 177.679 176.928 0.751 RESID 7 (A): CA 52.554 52.554 52.996 -0.442 RESID 7 (A): CB 18.895 18.895 19.394 -0.499 RESID 7 (A): H 8.158 8.158 7.997 0.161 RESID 8 (D): N 118.260 118.260 122.298 -4.038 RESID 8 (D): HA 4.565 4.565 4.525 0.040 RESID 8 (D): C 176.337 176.337 175.974 0.363 RESID 8 (D): CA 53.840 53.840 54.328 -0.488 RESID 8 (D): CB 40.532 40.532 41.432 -0.900 RESID 8 (D): H 8.143 8.143 8.328 -0.185 RESID 9 (M): N 120.030 120.030 117.668 2.362 RESID 9 (M): HA 4.394 4.394 4.020 0.374 RESID 9 (M): C 176.396 176.396 176.085 0.311 RESID 9 (M): CA 55.336 55.336 56.302 -0.966 RESID 9 (M): CB 32.471 32.471 31.305 1.166 RESID 9 (M): H 8.141 8.141 8.308 -0.167 RESID 10 (E): N 120.623 120.623 118.633 1.990 RESID 10 (E): HA 4.154 4.154 4.085 0.069 RESID 10 (E): C 176.190 176.190 175.666 0.524 RESID 10 (E): CA 56.674 56.674 57.920 -1.246 RESID 10 (E): CB 29.607 29.607 30.004 -0.397 RESID 10 (E): H 8.292 8.292 8.328 -0.036 RESID 11 (H): N 117.798 117.798 118.195 -0.397 RESID 11 (H): HA 4.674 4.674 4.682 -0.008 RESID 11 (H): C 173.434 173.434 174.152 -0.718 RESID 11 (H): CA 54.260 54.260 55.105 -0.845 RESID 11 (H): CB 28.816 28.816 30.141 -1.325 RESID 11 (H): H 8.230 8.230 7.677 0.553 RESID 12 (C): N 123.037 123.037 124.652 -1.615 RESID 12 (C): HA 4.480 4.480 4.877 -0.397 RESID 12 (C): C 171.960 171.960 173.193 -1.233 RESID 12 (C): CA 55.284 55.284 58.203 -2.919 RESID 12 (C): CB 41.280 41.280 29.224 12.056 RESID 12 (C): H 8.568 8.568 8.513 0.055 RESID 13 (A): N 126.606 126.606 124.649 1.957 RESID 13 (A): HA 4.423 4.423 4.576 -0.153 RESID 13 (A): C 175.866 175.866 175.415 0.451 RESID 13 (A): CA 51.636 51.636 50.981 0.655 RESID 13 (A): CB 21.355 21.355 21.536 -0.181 RESID 13 (A): H 7.778 7.778 8.194 -0.416 RESID 14 (D): N 121.969 121.969 120.497 1.472 RESID 14 (D): HA 4.923 4.923 4.556 0.367 RESID 14 (D): C 177.310 177.310 176.568 0.742 RESID 14 (D): CA 53.827 53.827 54.023 -0.196 RESID 14 (D): CB 40.869 40.869 41.352 -0.483 RESID 14 (D): H 8.604 8.604 8.414 0.190 RESID 15 (E): N 125.948 125.948 123.438 2.510 RESID 15 (E): HA 4.314 4.314 4.242 0.072 RESID 15 (E): C 177.531 177.531 176.723 0.808 RESID 15 (E): CA 56.341 56.341 56.590 -0.249 RESID 15 (E): CB 29.836 29.836 30.425 -0.590 RESID 15 (E): H 9.520 9.520 8.762 0.758 RESID 16 (K): N 126.434 126.434 122.230 4.204 RESID 16 (K): HA 4.167 4.167 4.249 -0.082 RESID 16 (K): C 177.399 177.399 176.646 0.753 RESID 16 (K): CA 58.312 58.312 58.162 0.150 RESID 16 (K): CB 32.303 32.303 32.629 -0.326 RESID 16 (K): H 8.591 8.591 8.448 0.143 RESID 17 (N): N 115.939 115.939 117.214 -1.275 RESID 17 (N): HA 4.742 4.742 4.720 0.022 RESID 17 (N): C 173.861 173.861 174.473 -0.612 RESID 17 (N): CA 53.245 53.245 53.617 -0.372 RESID 17 (N): CB 37.964 37.964 38.771 -0.807 RESID 17 (N): H 9.019 9.019 8.269 0.750 RESID 18 (F): N 122.971 122.971 119.685 3.286 RESID 18 (F): HA 4.249 4.249 4.478 -0.229 RESID 18 (F): C 174.716 174.716 174.211 0.505 RESID 18 (F): CA 57.809 57.809 57.440 0.369 RESID 18 (F): CB 41.528 41.528 41.754 -0.226 RESID 18 (F): H 7.851 7.851 7.670 0.181 RESID 19 (D): N 126.991 126.991 126.715 0.276 RESID 19 (D): HA 4.882 4.882 4.642 0.240 RESID 19 (D): C 176.264 176.264 176.218 0.046 RESID 19 (D): CA 51.600 51.600 52.916 -1.316 RESID 19 (D): CB 38.276 38.276 40.740 -2.464 RESID 19 (D): H 8.001 8.001 7.906 0.095 RESID 20 (C): N 125.111 125.111 125.526 -0.415 RESID 20 (C): HA 4.764 4.764 4.540 0.224 RESID 20 (C): C 176.853 176.853 176.476 0.377 RESID 20 (C): CA 57.204 57.204 60.634 -3.430 RESID 20 (C): CB 38.893 38.893 27.192 11.700 RESID 20 (C): H 8.487 8.487 8.694 -0.207 RESID 21 (R): N 121.691 121.691 120.644 1.047 RESID 21 (R): HA 3.963 3.963 3.998 -0.035 RESID 21 (R): C 178.814 178.814 177.896 0.918 RESID 21 (R): CA 59.324 59.324 59.487 -0.163 RESID 21 (R): CB 28.789 28.789 29.748 -0.959 RESID 21 (R): H 8.632 8.632 8.382 0.250 RESID 22 (R): N 121.608 121.608 118.633 2.975 RESID 22 (R): HA 3.854 3.854 4.083 -0.229 RESID 22 (R): C 178.224 178.224 178.278 -0.054 RESID 22 (R): CA 58.746 58.746 59.541 -0.795 RESID 22 (R): CB 29.730 29.730 29.873 -0.143 RESID 22 (R): H 7.715 7.715 7.937 -0.222 RESID 23 (S): N 116.868 116.868 116.427 0.441 RESID 23 (S): HA 4.343 4.343 4.231 0.112 RESID 23 (S): C 176.057 176.057 176.544 -0.487 RESID 23 (S): CA 63.704 63.704 62.707 0.997 RESID 23 (S): CB 63.778 63.778 63.339 0.439 RESID 23 (S): H 7.396 7.396 7.718 -0.322 RESID 24 (L): N 122.517 122.517 123.713 -1.196 RESID 24 (L): HA 4.217 4.217 4.217 0.000 RESID 24 (L): C 181.511 181.511 178.674 2.837 RESID 24 (L): CA 57.641 57.641 57.688 -0.047 RESID 24 (L): CB 41.548 41.548 41.956 -0.408 RESID 24 (L): H 8.359 8.359 8.678 -0.319 RESID 25 (R): N 120.439 120.439 119.031 1.408 RESID 25 (R): HA 4.043 4.043 4.061 -0.018 RESID 25 (R): C 177.458 177.458 177.693 -0.235 RESID 25 (R): CA 58.463 58.463 58.668 -0.205 RESID 25 (R): CB 29.743 29.743 29.579 0.164 RESID 25 (R): H 8.055 8.055 8.564 -0.509 RESID 26 (N): N 116.132 116.132 115.838 0.294 RESID 26 (N): HA 4.699 4.699 4.740 -0.041 RESID 26 (N): C 175.704 175.704 175.449 0.255 RESID 26 (N): CA 52.841 52.841 53.163 -0.322 RESID 26 (N): CB 38.803 38.803 38.205 0.598 RESID 26 (N): H 8.145 8.145 7.746 0.399 RESID 27 (G): N 106.366 106.366 107.573 -1.207 RESID 27 (G): C 177.045 177.045 175.679 1.366 RESID 27 (G): CA 45.643 45.643 45.853 -0.210 RESID 27 (G): H 7.682 7.682 7.959 -0.277 RESID 28 (D): N 120.906 120.906 121.698 -0.792 RESID 28 (D): HA 4.346 4.346 4.468 -0.122 RESID 28 (D): C 177.885 177.885 177.953 -0.068 RESID 28 (D): CA 57.373 57.373 56.876 0.497 RESID 28 (D): CB 41.212 41.212 40.921 0.291 RESID 28 (D): H 8.422 8.422 8.905 -0.483 RESID 29 (C): N 112.883 112.883 114.716 -1.833 RESID 29 (C): HA 4.223 4.223 4.474 -0.251 RESID 29 (C): C 174.539 174.539 175.771 -1.232 RESID 29 (C): CA 54.702 54.702 59.918 -5.216 RESID 29 (C): CB 33.480 33.480 26.502 6.978 RESID 29 (C): H 8.230 8.230 8.486 -0.256 RESID 30 (D): N 115.191 115.191 117.537 -2.346 RESID 30 (D): HA 4.905 4.905 4.767 0.138 RESID 30 (D): C 174.245 174.245 175.151 -0.906 RESID 30 (D): CA 52.794 52.794 54.285 -1.491 RESID 30 (D): CB 42.028 42.028 41.066 0.963 RESID 30 (D): H 7.303 7.303 8.037 -0.734 RESID 31 (N): N 119.001 119.001 119.302 -0.301 RESID 31 (N): HA 4.826 4.826 4.850 -0.024 RESID 31 (N): C 176.706 176.706 176.120 0.586 RESID 31 (N): CA 51.456 51.456 52.327 -0.870 RESID 31 (N): CB 39.474 39.474 39.507 -0.033 RESID 31 (N): H 7.137 7.137 7.734 -0.597 RESID 32 (D): N 128.541 128.541 127.209 1.332 RESID 32 (D): HA 4.350 4.350 4.343 0.007 RESID 32 (D): C 177.752 177.752 177.000 0.752 RESID 32 (D): CA 57.559 57.559 57.250 0.309 RESID 32 (D): CB 40.323 40.323 40.600 -0.277 RESID 32 (D): H 9.301 9.301 8.988 0.313 RESID 33 (D): N 117.374 117.374 118.036 -0.662 RESID 33 (D): HA 4.591 4.591 4.507 0.084 RESID 33 (D): C 177.369 177.369 177.180 0.189 RESID 33 (D): CA 56.029 56.029 55.936 0.093 RESID 33 (D): CB 40.487 40.487 41.186 -0.699 RESID 33 (D): H 8.350 8.350 8.035 0.315 RESID 34 (K): N 116.891 116.891 117.412 -0.521 RESID 34 (K): HA 4.817 4.817 4.553 0.264 RESID 34 (K): C 175.969 175.969 178.014 -2.045 RESID 34 (K): CA 54.197 54.197 55.864 -1.667 RESID 34 (K): CB 33.697 33.697 33.257 0.440 RESID 34 (K): H 7.923 7.923 7.819 0.104 RESID 35 (L): N 121.373 121.373 122.512 -1.139 RESID 35 (L): HA 4.120 4.120 4.137 -0.017 RESID 35 (L): C 179.683 179.683 178.318 1.365 RESID 35 (L): CA 58.767 58.767 59.013 -0.246 RESID 35 (L): CB 42.354 42.354 41.765 0.589 RESID 35 (L): H 7.205 7.205 8.311 -1.106 RESID 36 (L): N 119.471 119.471 119.058 0.413 RESID 36 (L): HA 4.025 4.025 3.958 0.067 RESID 36 (L): C 179.890 179.890 178.290 1.600 RESID 36 (L): CA 57.683 57.683 58.326 -0.643 RESID 36 (L): CB 40.586 40.586 41.840 -1.254 RESID 36 (L): H 8.348 8.348 8.190 0.158 RESID 37 (E): N 120.392 120.392 119.375 1.017 RESID 37 (E): HA 4.061 4.061 4.046 0.015 RESID 37 (E): C 179.035 179.035 179.071 -0.036 RESID 37 (E): CA 59.318 59.318 59.714 -0.396 RESID 37 (E): CB 29.679 29.679 29.406 0.273 RESID 37 (E): H 8.097 8.097 8.202 -0.105 RESID 38 (M): N 118.342 118.342 118.573 -0.231 RESID 38 (M): HA 4.445 4.445 4.343 0.102 RESID 38 (M): C 179.256 179.256 179.420 -0.164 RESID 38 (M): CA 56.610 56.610 57.297 -0.687 RESID 38 (M): CB 34.840 34.840 31.743 3.097 RESID 38 (M): H 9.155 9.155 8.730 0.425 RESID 39 (G): N 106.622 106.622 106.593 0.029 RESID 39 (G): C 173.758 173.758 175.396 -1.638 RESID 39 (G): CA 46.432 46.432 47.127 -0.695 RESID 39 (G): H 8.440 8.440 8.634 -0.194 RESID 40 (Y): N 118.149 118.149 120.872 -2.723 RESID 40 (Y): HA 4.346 4.346 4.352 -0.006 RESID 40 (Y): C 177.030 177.030 176.138 0.892 RESID 40 (Y): CA 59.352 59.352 60.694 -1.342 RESID 40 (Y): CB 38.824 38.824 39.496 -0.672 RESID 40 (Y): H 7.273 7.273 7.667 -0.394 RESID 41 (Y): N 114.236 114.236 114.507 -0.271 RESID 41 (Y): HA 4.264 4.264 4.387 -0.123 RESID 41 (Y): C 176.735 176.735 175.518 1.217 RESID 41 (Y): CA 60.472 60.472 61.713 -1.241 RESID 41 (Y): CB 40.328 40.328 39.497 0.831 RESID 41 (Y): H 8.406 8.406 8.464 -0.058 RESID 42 (C): N 114.860 114.860 115.941 -1.081 RESID 42 (C): HA 5.867 5.867 5.132 0.735 RESID 42 (C): CA 52.180 52.180 56.289 -4.109 RESID 42 (C): CB 42.060 42.060 27.161 14.899 RESID 42 (C): H 8.263 8.263 7.799 0.464 RESID 43 (P): HA 4.110 4.110 4.376 -0.266 RESID 43 (P): C 178.696 178.696 178.016 0.680 RESID 43 (P): CA 65.933 65.933 65.742 0.191 RESID 43 (P): CB 30.667 30.667 32.284 -1.617 RESID 44 (V): N 119.320 119.320 119.035 0.285 RESID 44 (V): HA 3.950 3.950 4.239 -0.289 RESID 44 (V): C 181.231 181.231 179.193 2.038 RESID 44 (V): CA 65.088 65.088 65.444 -0.356 RESID 44 (V): CB 31.012 31.012 31.339 -0.327 RESID 44 (V): H 7.765 7.765 7.765 0.000 RESID 45 (T): N 123.436 123.436 117.436 6.000 RESID 45 (T): HA 3.932 3.932 4.064 -0.132 RESID 45 (T): C 176.057 176.057 175.436 0.621 RESID 45 (T): CA 68.006 68.006 66.056 1.949 RESID 45 (T): CB 68.067 68.067 68.311 -0.244 RESID 45 (T): H 9.493 9.493 8.342 1.151 RESID 46 (C): N 111.562 111.562 118.111 -6.549 RESID 46 (C): HA 4.704 4.704 4.272 0.432 RESID 46 (C): C 174.893 174.893 175.125 -0.232 RESID 46 (C): CA 51.191 51.191 58.336 -7.145 RESID 46 (C): CB 33.122 33.122 25.912 7.210 RESID 46 (C): H 8.217 8.217 7.531 0.686 RESID 47 (G): N 108.271 108.271 107.582 0.689 RESID 47 (G): C 175.247 175.247 174.882 0.365 RESID 47 (G): CA 46.221 46.221 45.555 0.666 RESID 47 (G): H 7.634 7.634 7.456 0.178 RESID 48 (F): N 119.119 119.119 116.752 2.367 RESID 48 (F): HA 4.711 4.711 4.848 -0.137 RESID 48 (F): C 175.748 175.748 176.187 -0.439 RESID 48 (F): CA 55.736 55.736 56.662 -0.926 RESID 48 (F): CB 37.919 37.919 40.150 -2.231 RESID 48 (F): H 8.782 8.782 8.471 0.311 RESID 49 (C): N 113.564 113.564 117.068 -3.504 RESID 49 (C): HA 4.809 4.809 4.815 -0.006 RESID 49 (C): C 171.710 171.710 173.085 -1.375 RESID 49 (C): CA 53.634 53.634 58.019 -4.385 RESID 49 (C): CB 45.018 45.018 30.773 14.245 RESID 49 (C): H 7.766 7.766 7.834 -0.068 RESID 50 (E): N 121.996 121.996 121.648 0.348 RESID 50 (E): HA 4.783 4.783 4.822 -0.039 RESID 50 (E): CA 52.381 52.381 54.216 -1.835 RESID 50 (E): CB 30.194 30.194 30.660 -0.466 RESID 50 (E): H 8.507 8.507 8.722 -0.215 N HA C CA CB H RESID 3 (I): -2.170 0.226 -1.409 -1.626 0.211 -0.127 RESID 4 (R): 4.422 0.283 -1.457 -2.949 0.825 -0.068 RESID 5 (T): 1.505 0.238 -0.432 -2.604 0.562 0.568 RESID 6 (A): 2.079 0.327 1.111 0.507 1.088 0.920 RESID 7 (A): 1.249 0.051 0.751 -0.442 -0.499 0.161 RESID 8 (D): -4.038 0.040 0.363 -0.488 -0.900 -0.185 RESID 9 (M): 2.362 0.374 0.311 -0.966 1.166 -0.167 RESID 10 (E): 1.990 0.069 0.524 -1.246 -0.397 -0.036 RESID 11 (H): -0.397 -0.008 -0.718 -0.845 -1.325 0.553 RESID 12 (C): -1.615 -0.397 -1.233 -2.919 12.056 0.055 RESID 13 (A): 1.957 -0.153 0.451 0.655 -0.181 -0.416 RESID 14 (D): 1.472 0.367 0.742 -0.196 -0.483 0.190 RESID 15 (E): 2.510 0.072 0.808 -0.249 -0.590 0.758 RESID 16 (K): 4.204 -0.082 0.753 0.150 -0.326 0.143 RESID 17 (N): -1.275 0.022 -0.612 -0.372 -0.807 0.750 RESID 18 (F): 3.286 -0.229 0.505 0.369 -0.226 0.181 RESID 19 (D): 0.276 0.240 0.046 -1.316 -2.464 0.095 RESID 20 (C): -0.415 0.224 0.377 -3.430 11.700 -0.207 RESID 21 (R): 1.047 -0.035 0.918 -0.163 -0.959 0.250 RESID 22 (R): 2.975 -0.229 -0.054 -0.795 -0.143 -0.222 RESID 23 (S): 0.441 0.112 -0.487 0.997 0.439 -0.322 RESID 24 (L): -1.196 0.000 2.837 -0.047 -0.408 -0.319 RESID 25 (R): 1.408 -0.018 -0.235 -0.205 0.164 -0.509 RESID 26 (N): 0.294 -0.041 0.255 -0.322 0.598 0.399 RESID 27 (G): -1.207 ----- 1.366 -0.210 ----- -0.277 RESID 28 (D): -0.792 -0.122 -0.068 0.497 0.291 -0.483 RESID 29 (C): -1.833 -0.251 -1.232 -5.216 6.978 -0.256 RESID 30 (D): -2.346 0.138 -0.906 -1.491 0.963 -0.734 RESID 31 (N): -0.301 -0.024 0.586 -0.870 -0.033 -0.597 RESID 32 (D): 1.332 0.007 0.752 0.309 -0.277 0.313 RESID 33 (D): -0.662 0.084 0.189 0.093 -0.699 0.315 RESID 34 (K): -0.521 0.264 -2.045 -1.667 0.440 0.104 RESID 35 (L): -1.139 -0.017 1.365 -0.246 0.589 -1.106 RESID 36 (L): 0.413 0.067 1.600 -0.643 -1.254 0.158 RESID 37 (E): 1.017 0.015 -0.036 -0.396 0.273 -0.105 RESID 38 (M): -0.231 0.102 -0.164 -0.687 3.097 0.425 RESID 39 (G): 0.029 ----- -1.638 -0.695 ----- -0.194 RESID 40 (Y): -2.723 -0.006 0.892 -1.342 -0.672 -0.394 RESID 41 (Y): -0.271 -0.123 1.217 -1.241 0.831 -0.058 RESID 42 (C): -1.081 0.735 ----- -4.109 14.899 0.464 RESID 43 (P): ----- -0.266 0.680 0.191 -1.617 ----- RESID 44 (V): 0.285 -0.289 2.038 -0.356 -0.327 0.000 RESID 45 (T): 6.000 -0.132 0.621 1.949 -0.244 1.151 RESID 46 (C): -6.549 0.432 -0.232 -7.145 7.210 0.686 RESID 47 (G): 0.689 ----- 0.365 0.666 ----- 0.178 RESID 48 (F): 2.367 -0.137 -0.439 -0.926 -2.231 0.311 RESID 49 (C): -3.504 -0.006 -1.375 -4.385 14.245 -0.068 RESID 50 (E): 0.348 -0.039 ----- -1.835 -0.466 -0.215 DATA CS_STAT_INFO N RMS: 2.234 ppm Count: 48 Average Difference: -0.243 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 52 Average Difference: -0.060 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 47 Average Difference: -0.123 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.921 ppm Count: 49 Average Difference: 0.977 +/- 1.671 ppm DATA CS_STAT_INFO CB RMS: 4.293 ppm Count: 46 Average Difference: -1.301 +/- 4.136 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 48 Average Difference: -0.053 +/- 0.442 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 122.128 -0.289 RESID 2 (D): HA 4.685 4.685 4.766 -0.081 RESID 2 (D): C 175.735 175.735 177.539 -1.804 RESID 2 (D): CA 53.965 53.965 53.645 0.320 RESID 2 (D): CB 41.031 41.031 41.524 -0.493 RESID 2 (D): H 8.735 8.735 8.412 0.323 RESID 3 (I): N 121.374 121.374 122.895 -1.521 RESID 3 (I): HA 4.109 4.109 3.967 0.142 RESID 3 (I): C 176.131 176.131 177.337 -1.206 RESID 3 (I): CA 60.961 60.961 61.893 -0.932 RESID 3 (I): CB 38.238 38.238 37.465 0.773 RESID 3 (I): H 8.204 8.204 8.470 -0.266 RESID 4 (R): N 124.665 124.665 119.702 4.963 RESID 4 (R): HA 4.361 4.361 4.250 0.111 RESID 4 (R): C 176.279 176.279 177.975 -1.696 RESID 4 (R): CA 55.740 55.740 57.720 -1.980 RESID 4 (R): CB 30.577 30.577 29.330 1.247 RESID 4 (R): H 8.378 8.378 8.133 0.245 RESID 5 (T): N 114.675 114.675 114.886 -0.211 RESID 5 (T): HA 4.340 4.340 4.234 0.106 RESID 5 (T): C 174.362 174.362 174.807 -0.445 RESID 5 (T): CA 61.127 61.127 62.860 -1.733 RESID 5 (T): CB 69.840 69.840 68.773 1.067 RESID 5 (T): H 8.200 8.200 7.488 0.712 RESID 6 (A): N 125.610 125.610 123.621 1.989 RESID 6 (A): HA 4.249 4.249 4.205 0.044 RESID 6 (A): C 177.708 177.708 178.032 -0.324 RESID 6 (A): CA 52.596 52.596 52.871 -0.275 RESID 6 (A): CB 18.902 18.902 18.905 -0.003 RESID 6 (A): H 8.308 8.308 7.258 1.050 RESID 7 (A): N 122.285 122.285 122.101 0.184 RESID 7 (A): HA 4.214 4.214 4.153 0.061 RESID 7 (A): C 177.679 177.679 177.087 0.592 RESID 7 (A): CA 52.554 52.554 52.184 0.370 RESID 7 (A): CB 18.895 18.895 19.255 -0.360 RESID 7 (A): H 8.158 8.158 7.456 0.702 RESID 8 (D): N 118.260 118.260 122.466 -4.206 RESID 8 (D): HA 4.565 4.565 4.563 0.002 RESID 8 (D): C 176.337 176.337 176.848 -0.511 RESID 8 (D): CA 53.840 53.840 54.513 -0.673 RESID 8 (D): CB 40.532 40.532 40.944 -0.412 RESID 8 (D): H 8.143 8.143 8.586 -0.443 RESID 9 (M): N 120.030 120.030 117.062 2.968 RESID 9 (M): HA 4.394 4.394 4.533 -0.139 RESID 9 (M): C 176.396 176.396 176.943 -0.547 RESID 9 (M): CA 55.336 55.336 54.723 0.613 RESID 9 (M): CB 32.471 32.471 30.712 1.758 RESID 9 (M): H 8.141 8.141 7.865 0.276 RESID 10 (E): N 120.623 120.623 120.855 -0.232 RESID 10 (E): HA 4.154 4.154 4.200 -0.046 RESID 10 (E): C 176.190 176.190 176.312 -0.122 RESID 10 (E): CA 56.674 56.674 57.257 -0.583 RESID 10 (E): CB 29.607 29.607 29.817 -0.210 RESID 10 (E): H 8.292 8.292 8.284 0.008 RESID 11 (H): N 117.798 117.798 119.100 -1.302 RESID 11 (H): HA 4.674 4.674 4.754 -0.080 RESID 11 (H): C 173.434 173.434 174.641 -1.207 RESID 11 (H): CA 54.260 54.260 54.916 -0.656 RESID 11 (H): CB 28.816 28.816 30.288 -1.472 RESID 11 (H): H 8.230 8.230 7.493 0.737 RESID 12 (C): N 123.037 123.037 122.002 1.035 RESID 12 (C): HA 4.480 4.480 4.865 -0.385 RESID 12 (C): C 171.960 171.960 172.700 -0.740 RESID 12 (C): CA 55.284 55.284 58.103 -2.819 RESID 12 (C): CB 41.280 41.280 30.014 11.266 RESID 12 (C): H 8.568 8.568 8.641 -0.073 RESID 13 (A): N 126.606 126.606 123.415 3.191 RESID 13 (A): HA 4.423 4.423 4.664 -0.241 RESID 13 (A): C 175.866 175.866 175.979 -0.113 RESID 13 (A): CA 51.636 51.636 51.261 0.376 RESID 13 (A): CB 21.355 21.355 21.707 -0.352 RESID 13 (A): H 7.778 7.778 8.341 -0.563 RESID 14 (D): N 121.969 121.969 119.702 2.267 RESID 14 (D): HA 4.923 4.923 4.510 0.413 RESID 14 (D): C 177.310 177.310 175.988 1.322 RESID 14 (D): CA 53.827 53.827 52.888 0.939 RESID 14 (D): CB 40.869 40.869 41.056 -0.188 RESID 14 (D): H 8.604 8.604 8.387 0.217 RESID 15 (E): N 125.948 125.948 121.802 4.146 RESID 15 (E): HA 4.314 4.314 4.260 0.054 RESID 15 (E): C 177.531 177.531 176.676 0.855 RESID 15 (E): CA 56.341 56.341 56.192 0.149 RESID 15 (E): CB 29.836 29.836 30.732 -0.896 RESID 15 (E): H 9.520 9.520 8.495 1.025 RESID 16 (K): N 126.434 126.434 122.803 3.631 RESID 16 (K): HA 4.167 4.167 4.230 -0.063 RESID 16 (K): C 177.399 177.399 176.579 0.820 RESID 16 (K): CA 58.312 58.312 58.326 -0.014 RESID 16 (K): CB 32.303 32.303 32.594 -0.291 RESID 16 (K): H 8.591 8.591 8.488 0.103 RESID 17 (N): N 115.939 115.939 117.157 -1.218 RESID 17 (N): HA 4.742 4.742 4.763 -0.021 RESID 17 (N): C 173.861 173.861 174.532 -0.671 RESID 17 (N): CA 53.245 53.245 53.442 -0.197 RESID 17 (N): CB 37.964 37.964 38.720 -0.756 RESID 17 (N): H 9.019 9.019 8.156 0.863 RESID 18 (F): N 122.971 122.971 120.160 2.811 RESID 18 (F): HA 4.249 4.249 4.507 -0.258 RESID 18 (F): C 174.716 174.716 174.380 0.336 RESID 18 (F): CA 57.809 57.809 57.304 0.505 RESID 18 (F): CB 41.528 41.528 41.658 -0.130 RESID 18 (F): H 7.851 7.851 7.648 0.203 RESID 19 (D): N 126.991 126.991 127.840 -0.849 RESID 19 (D): HA 4.882 4.882 4.693 0.189 RESID 19 (D): C 176.264 176.264 176.180 0.084 RESID 19 (D): CA 51.600 51.600 53.615 -2.015 RESID 19 (D): CB 38.276 38.276 39.112 -0.836 RESID 19 (D): H 8.001 8.001 8.140 -0.139 RESID 20 (C): N 125.111 125.111 122.314 2.797 RESID 20 (C): HA 4.764 4.764 4.527 0.237 RESID 20 (C): C 176.853 176.853 176.434 0.419 RESID 20 (C): CA 57.204 57.204 61.320 -4.116 RESID 20 (C): CB 38.893 38.893 27.145 11.748 RESID 20 (C): H 8.487 8.487 8.350 0.137 RESID 21 (R): N 121.691 121.691 121.257 0.434 RESID 21 (R): HA 3.963 3.963 4.061 -0.098 RESID 21 (R): C 178.814 178.814 178.096 0.718 RESID 21 (R): CA 59.324 59.324 59.280 0.044 RESID 21 (R): CB 28.789 28.789 29.570 -0.781 RESID 21 (R): H 8.632 8.632 8.489 0.142 RESID 22 (R): N 121.608 121.608 118.107 3.501 RESID 22 (R): HA 3.854 3.854 4.084 -0.230 RESID 22 (R): C 178.224 178.224 178.336 -0.112 RESID 22 (R): CA 58.746 58.746 59.368 -0.622 RESID 22 (R): CB 29.730 29.730 29.783 -0.053 RESID 22 (R): H 7.715 7.715 8.385 -0.670 RESID 23 (S): N 116.868 116.868 116.587 0.281 RESID 23 (S): HA 4.343 4.343 4.239 0.104 RESID 23 (S): C 176.057 176.057 176.542 -0.485 RESID 23 (S): CA 63.704 63.704 62.697 1.007 RESID 23 (S): CB 63.778 63.778 63.276 0.502 RESID 23 (S): H 7.396 7.396 8.185 -0.789 RESID 24 (L): N 122.517 122.517 123.699 -1.182 RESID 24 (L): HA 4.217 4.217 4.238 -0.021 RESID 24 (L): C 181.511 181.511 178.655 2.856 RESID 24 (L): CA 57.641 57.641 57.686 -0.045 RESID 24 (L): CB 41.548 41.548 41.979 -0.431 RESID 24 (L): H 8.359 8.359 8.758 -0.400 RESID 25 (R): N 120.439 120.439 118.855 1.584 RESID 25 (R): HA 4.043 4.043 4.073 -0.030 RESID 25 (R): C 177.458 177.458 177.586 -0.128 RESID 25 (R): CA 58.463 58.463 58.636 -0.173 RESID 25 (R): CB 29.743 29.743 29.552 0.191 RESID 25 (R): H 8.055 8.055 8.267 -0.212 RESID 26 (N): N 116.132 116.132 115.892 0.240 RESID 26 (N): HA 4.699 4.699 4.750 -0.051 RESID 26 (N): C 175.704 175.704 175.444 0.260 RESID 26 (N): CA 52.841 52.841 53.026 -0.185 RESID 26 (N): CB 38.803 38.803 38.227 0.576 RESID 26 (N): H 8.145 8.145 7.690 0.455 RESID 27 (G): N 106.366 106.366 107.586 -1.220 RESID 27 (G): C 177.045 177.045 175.635 1.410 RESID 27 (G): CA 45.643 45.643 45.822 -0.179 RESID 27 (G): H 7.682 7.682 7.970 -0.288 RESID 28 (D): N 120.906 120.906 121.628 -0.722 RESID 28 (D): HA 4.346 4.346 4.471 -0.125 RESID 28 (D): C 177.885 177.885 177.931 -0.046 RESID 28 (D): CA 57.373 57.373 56.874 0.499 RESID 28 (D): CB 41.212 41.212 40.952 0.260 RESID 28 (D): H 8.422 8.422 8.772 -0.350 RESID 29 (C): N 112.883 112.883 114.468 -1.585 RESID 29 (C): HA 4.223 4.223 4.531 -0.308 RESID 29 (C): C 174.539 174.539 175.734 -1.195 RESID 29 (C): CA 54.702 54.702 59.780 -5.078 RESID 29 (C): CB 33.480 33.480 26.591 6.889 RESID 29 (C): H 8.230 8.230 8.506 -0.276 RESID 30 (D): N 115.191 115.191 117.565 -2.374 RESID 30 (D): HA 4.905 4.905 4.754 0.151 RESID 30 (D): C 174.245 174.245 175.122 -0.877 RESID 30 (D): CA 52.794 52.794 54.286 -1.492 RESID 30 (D): CB 42.028 42.028 41.062 0.966 RESID 30 (D): H 7.303 7.303 8.012 -0.709 RESID 31 (N): N 119.001 119.001 119.636 -0.635 RESID 31 (N): HA 4.826 4.826 4.825 0.001 RESID 31 (N): C 176.706 176.706 175.447 1.259 RESID 31 (N): CA 51.456 51.456 52.416 -0.960 RESID 31 (N): CB 39.474 39.474 39.711 -0.237 RESID 31 (N): H 7.137 7.137 7.625 -0.488 RESID 32 (D): N 128.541 128.541 126.321 2.220 RESID 32 (D): HA 4.350 4.350 4.321 0.029 RESID 32 (D): C 177.752 177.752 177.205 0.547 RESID 32 (D): CA 57.559 57.559 57.267 0.292 RESID 32 (D): CB 40.323 40.323 40.679 -0.356 RESID 32 (D): H 9.301 9.301 8.943 0.358 RESID 33 (D): N 117.374 117.374 118.202 -0.828 RESID 33 (D): HA 4.591 4.591 4.496 0.095 RESID 33 (D): C 177.369 177.369 177.265 0.104 RESID 33 (D): CA 56.029 56.029 56.104 -0.075 RESID 33 (D): CB 40.487 40.487 41.214 -0.727 RESID 33 (D): H 8.350 8.350 8.331 0.019 RESID 34 (K): N 116.891 116.891 117.535 -0.644 RESID 34 (K): HA 4.817 4.817 4.513 0.304 RESID 34 (K): C 175.969 175.969 178.063 -2.094 RESID 34 (K): CA 54.197 54.197 55.971 -1.774 RESID 34 (K): CB 33.697 33.697 33.102 0.595 RESID 34 (K): H 7.923 7.923 7.674 0.249 RESID 35 (L): N 121.373 121.373 122.478 -1.105 RESID 35 (L): HA 4.120 4.120 4.023 0.097 RESID 35 (L): C 179.683 179.683 178.225 1.458 RESID 35 (L): CA 58.767 58.767 58.828 -0.061 RESID 35 (L): CB 42.354 42.354 41.728 0.626 RESID 35 (L): H 7.205 7.205 8.255 -1.050 RESID 36 (L): N 119.471 119.471 118.945 0.526 RESID 36 (L): HA 4.025 4.025 3.861 0.164 RESID 36 (L): C 179.890 179.890 178.243 1.647 RESID 36 (L): CA 57.683 57.683 58.182 -0.499 RESID 36 (L): CB 40.586 40.586 41.806 -1.220 RESID 36 (L): H 8.348 8.348 8.103 0.245 RESID 37 (E): N 120.392 120.392 119.280 1.112 RESID 37 (E): HA 4.061 4.061 4.053 0.008 RESID 37 (E): C 179.035 179.035 179.089 -0.054 RESID 37 (E): CA 59.318 59.318 59.671 -0.353 RESID 37 (E): CB 29.679 29.679 29.396 0.283 RESID 37 (E): H 8.097 8.097 8.194 -0.097 RESID 38 (M): N 118.342 118.342 118.256 0.086 RESID 38 (M): HA 4.445 4.445 4.401 0.044 RESID 38 (M): C 179.256 179.256 179.284 -0.028 RESID 38 (M): CA 56.610 56.610 57.325 -0.715 RESID 38 (M): CB 34.840 34.840 31.855 2.985 RESID 38 (M): H 9.155 9.155 8.617 0.538 RESID 39 (G): N 106.622 106.622 106.072 0.550 RESID 39 (G): C 173.758 173.758 175.259 -1.501 RESID 39 (G): CA 46.432 46.432 46.781 -0.348 RESID 39 (G): H 8.440 8.440 8.215 0.225 RESID 40 (Y): N 118.149 118.149 120.898 -2.749 RESID 40 (Y): HA 4.346 4.346 4.197 0.149 RESID 40 (Y): C 177.030 177.030 176.653 0.377 RESID 40 (Y): CA 59.352 59.352 60.480 -1.128 RESID 40 (Y): CB 38.824 38.824 39.553 -0.729 RESID 40 (Y): H 7.273 7.273 7.624 -0.351 RESID 41 (Y): N 114.236 114.236 116.245 -2.009 RESID 41 (Y): HA 4.264 4.264 4.313 -0.049 RESID 41 (Y): C 176.735 176.735 175.612 1.123 RESID 41 (Y): CA 60.472 60.472 61.926 -1.454 RESID 41 (Y): CB 40.328 40.328 39.131 1.197 RESID 41 (Y): H 8.406 8.406 8.648 -0.242 RESID 42 (C): N 114.860 114.860 115.119 -0.259 RESID 42 (C): HA 5.867 5.867 5.144 0.723 RESID 42 (C): CA 52.180 52.180 56.080 -3.900 RESID 42 (C): CB 42.060 42.060 27.174 14.886 RESID 42 (C): H 8.263 8.263 7.556 0.707 RESID 43 (P): HA 4.110 4.110 4.557 -0.447 RESID 43 (P): C 178.696 178.696 178.024 0.672 RESID 43 (P): CA 65.933 65.933 65.604 0.329 RESID 43 (P): CB 30.667 30.667 32.455 -1.788 RESID 44 (V): N 119.320 119.320 117.620 1.700 RESID 44 (V): HA 3.950 3.950 3.889 0.061 RESID 44 (V): C 181.231 181.231 178.404 2.827 RESID 44 (V): CA 65.088 65.088 65.557 -0.469 RESID 44 (V): CB 31.012 31.012 31.368 -0.356 RESID 44 (V): H 7.765 7.765 8.300 -0.535 RESID 45 (T): N 123.436 123.436 115.605 7.831 RESID 45 (T): HA 3.932 3.932 4.065 -0.133 RESID 45 (T): C 176.057 176.057 174.899 1.158 RESID 45 (T): CA 68.006 68.006 65.046 2.960 RESID 45 (T): CB 68.067 68.067 68.576 -0.509 RESID 45 (T): H 9.493 9.493 7.937 1.556 RESID 46 (C): N 111.562 111.562 117.453 -5.891 RESID 46 (C): HA 4.704 4.704 4.338 0.366 RESID 46 (C): C 174.893 174.893 175.217 -0.324 RESID 46 (C): CA 51.191 51.191 58.865 -7.675 RESID 46 (C): CB 33.122 33.122 26.914 6.208 RESID 46 (C): H 8.217 8.217 7.761 0.456 RESID 47 (G): N 108.271 108.271 107.307 0.964 RESID 47 (G): C 175.247 175.247 174.480 0.767 RESID 47 (G): CA 46.221 46.221 45.196 1.025 RESID 47 (G): H 7.634 7.634 7.392 0.242 RESID 48 (F): N 119.119 119.119 117.238 1.881 RESID 48 (F): HA 4.711 4.711 4.764 -0.053 RESID 48 (F): C 175.748 175.748 176.376 -0.628 RESID 48 (F): CA 55.736 55.736 58.131 -2.395 RESID 48 (F): CB 37.919 37.919 40.274 -2.355 RESID 48 (F): H 8.782 8.782 8.493 0.289 RESID 49 (C): N 113.564 113.564 117.573 -4.009 RESID 49 (C): HA 4.809 4.809 4.649 0.160 RESID 49 (C): C 171.710 171.710 173.599 -1.889 RESID 49 (C): CA 53.634 53.634 58.156 -4.522 RESID 49 (C): CB 45.018 45.018 30.836 14.182 RESID 49 (C): H 7.766 7.766 7.893 -0.127 RESID 50 (E): N 121.996 121.996 121.853 0.143 RESID 50 (E): HA 4.783 4.783 4.855 -0.072 RESID 50 (E): CA 52.381 52.381 54.134 -1.753 RESID 50 (E): CB 30.194 30.194 30.480 -0.286 RESID 50 (E): H 8.507 8.507 8.990 -0.483 N HA C CA CB H RESID 3 (I): -1.521 0.142 -1.206 -0.932 0.773 -0.266 RESID 4 (R): 4.963 0.111 -1.696 -1.980 1.247 0.245 RESID 5 (T): -0.211 0.106 -0.445 -1.733 1.067 0.712 RESID 6 (A): 1.989 0.044 -0.324 -0.275 -0.003 1.050 RESID 7 (A): 0.184 0.061 0.592 0.370 -0.360 0.702 RESID 8 (D): -4.206 0.002 -0.511 -0.673 -0.412 -0.443 RESID 9 (M): 2.968 -0.139 -0.547 0.613 1.758 0.276 RESID 10 (E): -0.232 -0.046 -0.122 -0.583 -0.210 0.008 RESID 11 (H): -1.302 -0.080 -1.207 -0.656 -1.472 0.737 RESID 12 (C): 1.035 -0.385 -0.740 -2.819 11.266 -0.073 RESID 13 (A): 3.191 -0.241 -0.113 0.376 -0.352 -0.563 RESID 14 (D): 2.267 0.413 1.322 0.939 -0.188 0.217 RESID 15 (E): 4.146 0.054 0.855 0.149 -0.896 1.025 RESID 16 (K): 3.631 -0.063 0.820 -0.014 -0.291 0.103 RESID 17 (N): -1.218 -0.021 -0.671 -0.197 -0.756 0.863 RESID 18 (F): 2.811 -0.258 0.336 0.505 -0.130 0.203 RESID 19 (D): -0.849 0.189 0.084 -2.015 -0.836 -0.139 RESID 20 (C): 2.797 0.237 0.419 -4.116 11.748 0.137 RESID 21 (R): 0.434 -0.098 0.718 0.044 -0.781 0.142 RESID 22 (R): 3.501 -0.230 -0.112 -0.622 -0.053 -0.670 RESID 23 (S): 0.281 0.104 -0.485 1.007 0.502 -0.789 RESID 24 (L): -1.182 -0.021 2.856 -0.045 -0.431 -0.400 RESID 25 (R): 1.584 -0.030 -0.128 -0.173 0.191 -0.212 RESID 26 (N): 0.240 -0.051 0.260 -0.185 0.576 0.455 RESID 27 (G): -1.220 ----- 1.410 -0.179 ----- -0.288 RESID 28 (D): -0.722 -0.125 -0.046 0.499 0.260 -0.350 RESID 29 (C): -1.585 -0.308 -1.195 -5.078 6.889 -0.276 RESID 30 (D): -2.374 0.151 -0.877 -1.492 0.966 -0.709 RESID 31 (N): -0.635 0.001 1.259 -0.960 -0.237 -0.488 RESID 32 (D): 2.220 0.029 0.547 0.292 -0.356 0.358 RESID 33 (D): -0.828 0.095 0.104 -0.075 -0.727 0.019 RESID 34 (K): -0.644 0.304 -2.094 -1.774 0.595 0.249 RESID 35 (L): -1.105 0.097 1.458 -0.061 0.626 -1.050 RESID 36 (L): 0.526 0.164 1.647 -0.499 -1.220 0.245 RESID 37 (E): 1.112 0.008 -0.054 -0.353 0.283 -0.097 RESID 38 (M): 0.086 0.044 -0.028 -0.715 2.985 0.538 RESID 39 (G): 0.550 ----- -1.501 -0.348 ----- 0.225 RESID 40 (Y): -2.749 0.149 0.377 -1.128 -0.729 -0.351 RESID 41 (Y): -2.009 -0.049 1.123 -1.454 1.197 -0.242 RESID 42 (C): -0.259 0.723 ----- -3.900 14.886 0.707 RESID 43 (P): ----- -0.447 0.672 0.329 -1.788 ----- RESID 44 (V): 1.700 0.061 2.827 -0.469 -0.356 -0.535 RESID 45 (T): 7.831 -0.133 1.158 2.960 -0.509 1.556 RESID 46 (C): -5.891 0.366 -0.324 -7.675 6.208 0.456 RESID 47 (G): 0.964 ----- 0.767 1.025 ----- 0.242 RESID 48 (F): 1.881 -0.053 -0.628 -2.395 -2.355 0.289 RESID 49 (C): -4.009 0.160 -1.889 -4.522 14.182 -0.127 RESID 50 (E): 0.143 -0.072 ----- -1.753 -0.286 -0.483 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 48 Average Difference: -0.375 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 52 Average Difference: -0.048 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 47 Average Difference: -0.061 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.978 ppm Count: 49 Average Difference: 0.866 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 4.198 ppm Count: 46 Average Difference: -1.347 +/- 4.020 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 48 Average Difference: -0.074 +/- 0.533 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.839 121.839 120.101 1.738 RESID 2 (D): HA 4.685 4.685 4.515 0.170 RESID 2 (D): C 175.735 175.735 177.150 -1.415 RESID 2 (D): CA 53.965 53.965 54.496 -0.531 RESID 2 (D): CB 41.031 41.031 41.398 -0.367 RESID 2 (D): H 8.735 8.735 8.406 0.329 RESID 3 (I): N 121.374 121.374 122.454 -1.080 RESID 3 (I): HA 4.109 4.109 3.950 0.159 RESID 3 (I): C 176.131 176.131 177.472 -1.341 RESID 3 (I): CA 60.961 60.961 62.465 -1.504 RESID 3 (I): CB 38.238 38.238 37.423 0.815 RESID 3 (I): H 8.204 8.204 8.348 -0.144 RESID 4 (R): N 124.665 124.665 120.193 4.472 RESID 4 (R): HA 4.361 4.361 4.248 0.113 RESID 4 (R): C 176.279 176.279 178.176 -1.897 RESID 4 (R): CA 55.740 55.740 58.037 -2.297 RESID 4 (R): CB 30.577 30.577 29.474 1.103 RESID 4 (R): H 8.378 8.378 8.190 0.188 RESID 5 (T): N 114.675 114.675 114.785 -0.110 RESID 5 (T): HA 4.340 4.340 4.281 0.059 RESID 5 (T): C 174.362 174.362 174.996 -0.634 RESID 5 (T): CA 61.127 61.127 62.497 -1.370 RESID 5 (T): CB 69.840 69.840 68.591 1.249 RESID 5 (T): H 8.200 8.200 7.465 0.735 RESID 6 (A): N 125.610 125.610 123.983 1.627 RESID 6 (A): HA 4.249 4.249 4.330 -0.081 RESID 6 (A): C 177.708 177.708 177.776 -0.068 RESID 6 (A): CA 52.596 52.596 52.158 0.438 RESID 6 (A): CB 18.902 18.902 19.106 -0.204 RESID 6 (A): H 8.308 8.308 7.355 0.953 RESID 7 (A): N 122.285 122.285 122.687 -0.402 RESID 7 (A): HA 4.214 4.214 4.209 0.005 RESID 7 (A): C 177.679 177.679 177.237 0.442 RESID 7 (A): CA 52.554 52.554 52.291 0.263 RESID 7 (A): CB 18.895 18.895 19.279 -0.384 RESID 7 (A): H 8.158 8.158 7.420 0.738 RESID 8 (D): N 118.260 118.260 122.858 -4.598 RESID 8 (D): HA 4.565 4.565 4.730 -0.165 RESID 8 (D): C 176.337 176.337 176.964 -0.627 RESID 8 (D): CA 53.840 53.840 54.388 -0.548 RESID 8 (D): CB 40.532 40.532 41.072 -0.540 RESID 8 (D): H 8.143 8.143 8.590 -0.447 RESID 9 (M): N 120.030 120.030 117.739 2.291 RESID 9 (M): HA 4.394 4.394 4.528 -0.134 RESID 9 (M): C 176.396 176.396 176.749 -0.353 RESID 9 (M): CA 55.336 55.336 54.177 1.159 RESID 9 (M): CB 32.471 32.471 30.910 1.561 RESID 9 (M): H 8.141 8.141 8.134 0.007 RESID 10 (E): N 120.623 120.623 119.337 1.286 RESID 10 (E): HA 4.154 4.154 4.040 0.114 RESID 10 (E): C 176.190 176.190 176.214 -0.024 RESID 10 (E): CA 56.674 56.674 57.822 -1.148 RESID 10 (E): CB 29.607 29.607 29.760 -0.153 RESID 10 (E): H 8.292 8.292 8.409 -0.117 RESID 11 (H): N 117.798 117.798 118.873 -1.075 RESID 11 (H): HA 4.674 4.674 4.731 -0.057 RESID 11 (H): C 173.434 173.434 174.281 -0.847 RESID 11 (H): CA 54.260 54.260 56.090 -1.830 RESID 11 (H): CB 28.816 28.816 30.091 -1.275 RESID 11 (H): H 8.230 8.230 7.700 0.530 RESID 12 (C): N 123.037 123.037 124.177 -1.140 RESID 12 (C): HA 4.480 4.480 4.744 -0.264 RESID 12 (C): C 171.960 171.960 172.805 -0.845 RESID 12 (C): CA 55.284 55.284 58.268 -2.984 RESID 12 (C): CB 41.280 41.280 29.436 11.845 RESID 12 (C): H 8.568 8.568 8.407 0.161 RESID 13 (A): N 126.606 126.606 125.006 1.600 RESID 13 (A): HA 4.423 4.423 4.572 -0.149 RESID 13 (A): C 175.866 175.866 175.717 0.149 RESID 13 (A): CA 51.636 51.636 51.066 0.570 RESID 13 (A): CB 21.355 21.355 21.694 -0.339 RESID 13 (A): H 7.778 7.778 8.293 -0.515 RESID 14 (D): N 121.969 121.969 120.726 1.243 RESID 14 (D): HA 4.923 4.923 4.529 0.394 RESID 14 (D): C 177.310 177.310 175.883 1.427 RESID 14 (D): CA 53.827 53.827 52.536 1.291 RESID 14 (D): CB 40.869 40.869 41.391 -0.522 RESID 14 (D): H 8.604 8.604 8.364 0.240 RESID 15 (E): N 125.948 125.948 120.575 5.373 RESID 15 (E): HA 4.314 4.314 4.179 0.135 RESID 15 (E): C 177.531 177.531 176.928 0.603 RESID 15 (E): CA 56.341 56.341 57.064 -0.723 RESID 15 (E): CB 29.836 29.836 30.856 -1.020 RESID 15 (E): H 9.520 9.520 8.503 1.017 RESID 16 (K): N 126.434 126.434 123.129 3.305 RESID 16 (K): HA 4.167 4.167 4.269 -0.102 RESID 16 (K): C 177.399 177.399 176.483 0.916 RESID 16 (K): CA 58.312 58.312 58.239 0.074 RESID 16 (K): CB 32.303 32.303 32.572 -0.269 RESID 16 (K): H 8.591 8.591 8.689 -0.098 RESID 17 (N): N 115.939 115.939 116.982 -1.043 RESID 17 (N): HA 4.742 4.742 4.743 -0.001 RESID 17 (N): C 173.861 173.861 174.612 -0.751 RESID 17 (N): CA 53.245 53.245 53.495 -0.250 RESID 17 (N): CB 37.964 37.964 38.920 -0.956 RESID 17 (N): H 9.019 9.019 8.072 0.947 RESID 18 (F): N 122.971 122.971 120.766 2.205 RESID 18 (F): HA 4.249 4.249 4.534 -0.285 RESID 18 (F): C 174.716 174.716 173.959 0.757 RESID 18 (F): CA 57.809 57.809 57.110 0.699 RESID 18 (F): CB 41.528 41.528 40.971 0.557 RESID 18 (F): H 7.851 7.851 7.629 0.222 RESID 19 (D): N 126.991 126.991 128.058 -1.067 RESID 19 (D): HA 4.882 4.882 4.608 0.274 RESID 19 (D): C 176.264 176.264 176.241 0.023 RESID 19 (D): CA 51.600 51.600 53.617 -2.017 RESID 19 (D): CB 38.276 38.276 39.108 -0.832 RESID 19 (D): H 8.001 8.001 8.197 -0.196 RESID 20 (C): N 125.111 125.111 122.894 2.217 RESID 20 (C): HA 4.764 4.764 4.674 0.090 RESID 20 (C): C 176.853 176.853 176.588 0.265 RESID 20 (C): CA 57.204 57.204 60.979 -3.775 RESID 20 (C): CB 38.893 38.893 27.418 11.475 RESID 20 (C): H 8.487 8.487 8.261 0.226 RESID 21 (R): N 121.691 121.691 121.158 0.533 RESID 21 (R): HA 3.963 3.963 4.036 -0.073 RESID 21 (R): C 178.814 178.814 178.089 0.725 RESID 21 (R): CA 59.324 59.324 59.175 0.149 RESID 21 (R): CB 28.789 28.789 29.497 -0.708 RESID 21 (R): H 8.632 8.632 8.465 0.167 RESID 22 (R): N 121.608 121.608 119.041 2.567 RESID 22 (R): HA 3.854 3.854 4.138 -0.284 RESID 22 (R): C 178.224 178.224 178.402 -0.178 RESID 22 (R): CA 58.746 58.746 59.623 -0.877 RESID 22 (R): CB 29.730 29.730 29.834 -0.104 RESID 22 (R): H 7.715 7.715 8.407 -0.692 RESID 23 (S): N 116.868 116.868 116.240 0.628 RESID 23 (S): HA 4.343 4.343 4.301 0.042 RESID 23 (S): C 176.057 176.057 176.670 -0.613 RESID 23 (S): CA 63.704 63.704 61.434 2.270 RESID 23 (S): CB 63.778 63.778 62.942 0.836 RESID 23 (S): H 7.396 7.396 8.032 -0.636 RESID 24 (L): N 122.517 122.517 124.460 -1.943 RESID 24 (L): HA 4.217 4.217 4.228 -0.011 RESID 24 (L): C 181.511 181.511 179.037 2.474 RESID 24 (L): CA 57.641 57.641 57.758 -0.117 RESID 24 (L): CB 41.548 41.548 41.904 -0.356 RESID 24 (L): H 8.359 8.359 8.747 -0.388 RESID 25 (R): N 120.439 120.439 118.869 1.570 RESID 25 (R): HA 4.043 4.043 4.057 -0.014 RESID 25 (R): C 177.458 177.458 177.786 -0.328 RESID 25 (R): CA 58.463 58.463 58.661 -0.198 RESID 25 (R): CB 29.743 29.743 29.544 0.199 RESID 25 (R): H 8.055 8.055 8.203 -0.148 RESID 26 (N): N 116.132 116.132 115.776 0.356 RESID 26 (N): HA 4.699 4.699 4.725 -0.026 RESID 26 (N): C 175.704 175.704 175.566 0.138 RESID 26 (N): CA 52.841 52.841 53.315 -0.474 RESID 26 (N): CB 38.803 38.803 38.140 0.663 RESID 26 (N): H 8.145 8.145 7.729 0.416 RESID 27 (G): N 106.366 106.366 107.449 -1.083 RESID 27 (G): C 177.045 177.045 175.585 1.460 RESID 27 (G): CA 45.643 45.643 45.789 -0.146 RESID 27 (G): H 7.682 7.682 7.908 -0.226 RESID 28 (D): N 120.906 120.906 121.506 -0.600 RESID 28 (D): HA 4.346 4.346 4.476 -0.130 RESID 28 (D): C 177.885 177.885 177.943 -0.058 RESID 28 (D): CA 57.373 57.373 56.859 0.514 RESID 28 (D): CB 41.212 41.212 40.947 0.265 RESID 28 (D): H 8.422 8.422 8.714 -0.292 RESID 29 (C): N 112.883 112.883 114.599 -1.716 RESID 29 (C): HA 4.223 4.223 4.526 -0.303 RESID 29 (C): C 174.539 174.539 175.795 -1.256 RESID 29 (C): CA 54.702 54.702 59.887 -5.185 RESID 29 (C): CB 33.480 33.480 26.560 6.920 RESID 29 (C): H 8.230 8.230 8.510 -0.280 RESID 30 (D): N 115.191 115.191 117.781 -2.590 RESID 30 (D): HA 4.905 4.905 4.817 0.088 RESID 30 (D): C 174.245 174.245 175.172 -0.927 RESID 30 (D): CA 52.794 52.794 54.466 -1.672 RESID 30 (D): CB 42.028 42.028 41.057 0.971 RESID 30 (D): H 7.303 7.303 7.984 -0.681 RESID 31 (N): N 119.001 119.001 119.077 -0.076 RESID 31 (N): HA 4.826 4.826 4.819 0.007 RESID 31 (N): C 176.706 176.706 175.952 0.754 RESID 31 (N): CA 51.456 51.456 52.396 -0.940 RESID 31 (N): CB 39.474 39.474 39.821 -0.347 RESID 31 (N): H 7.137 7.137 7.611 -0.474 RESID 32 (D): N 128.541 128.541 127.266 1.275 RESID 32 (D): HA 4.350 4.350 4.344 0.006 RESID 32 (D): C 177.752 177.752 176.793 0.959 RESID 32 (D): CA 57.559 57.559 56.756 0.803 RESID 32 (D): CB 40.323 40.323 41.021 -0.698 RESID 32 (D): H 9.301 9.301 9.013 0.288 RESID 33 (D): N 117.374 117.374 117.881 -0.507 RESID 33 (D): HA 4.591 4.591 4.491 0.100 RESID 33 (D): C 177.369 177.369 177.385 -0.016 RESID 33 (D): CA 56.029 56.029 55.967 0.062 RESID 33 (D): CB 40.487 40.487 41.251 -0.764 RESID 33 (D): H 8.350 8.350 8.092 0.258 RESID 34 (K): N 116.891 116.891 117.379 -0.488 RESID 34 (K): HA 4.817 4.817 4.542 0.275 RESID 34 (K): C 175.969 175.969 178.040 -2.071 RESID 34 (K): CA 54.197 54.197 55.954 -1.757 RESID 34 (K): CB 33.697 33.697 33.201 0.496 RESID 34 (K): H 7.923 7.923 7.777 0.146 RESID 35 (L): N 121.373 121.373 122.562 -1.189 RESID 35 (L): HA 4.120 4.120 4.136 -0.016 RESID 35 (L): C 179.683 179.683 178.293 1.390 RESID 35 (L): CA 58.767 58.767 58.948 -0.181 RESID 35 (L): CB 42.354 42.354 41.699 0.655 RESID 35 (L): H 7.205 7.205 8.239 -1.034 RESID 36 (L): N 119.471 119.471 119.161 0.310 RESID 36 (L): HA 4.025 4.025 3.939 0.086 RESID 36 (L): C 179.890 179.890 178.290 1.600 RESID 36 (L): CA 57.683 57.683 58.353 -0.670 RESID 36 (L): CB 40.586 40.586 41.829 -1.243 RESID 36 (L): H 8.348 8.348 8.097 0.251 RESID 37 (E): N 120.392 120.392 119.334 1.058 RESID 37 (E): HA 4.061 4.061 4.035 0.026 RESID 37 (E): C 179.035 179.035 179.111 -0.076 RESID 37 (E): CA 59.318 59.318 59.715 -0.397 RESID 37 (E): CB 29.679 29.679 29.449 0.230 RESID 37 (E): H 8.097 8.097 8.197 -0.100 RESID 38 (M): N 118.342 118.342 118.712 -0.370 RESID 38 (M): HA 4.445 4.445 4.389 0.056 RESID 38 (M): C 179.256 179.256 179.497 -0.241 RESID 38 (M): CA 56.610 56.610 57.188 -0.578 RESID 38 (M): CB 34.840 34.840 31.771 3.069 RESID 38 (M): H 9.155 9.155 8.841 0.314 RESID 39 (G): N 106.622 106.622 106.557 0.065 RESID 39 (G): C 173.758 173.758 175.319 -1.561 RESID 39 (G): CA 46.432 46.432 47.126 -0.694 RESID 39 (G): H 8.440 8.440 8.746 -0.306 RESID 40 (Y): N 118.149 118.149 121.162 -3.013 RESID 40 (Y): HA 4.346 4.346 4.435 -0.089 RESID 40 (Y): C 177.030 177.030 175.985 1.045 RESID 40 (Y): CA 59.352 59.352 60.101 -0.749 RESID 40 (Y): CB 38.824 38.824 39.422 -0.598 RESID 40 (Y): H 7.273 7.273 7.591 -0.318 RESID 41 (Y): N 114.236 114.236 114.361 -0.125 RESID 41 (Y): HA 4.264 4.264 4.345 -0.081 RESID 41 (Y): C 176.735 176.735 175.489 1.246 RESID 41 (Y): CA 60.472 60.472 61.564 -1.092 RESID 41 (Y): CB 40.328 40.328 39.463 0.865 RESID 41 (Y): H 8.406 8.406 8.471 -0.065 RESID 42 (C): N 114.860 114.860 115.582 -0.722 RESID 42 (C): HA 5.867 5.867 4.949 0.918 RESID 42 (C): CA 52.180 52.180 56.374 -4.194 RESID 42 (C): CB 42.060 42.060 26.900 15.160 RESID 42 (C): H 8.263 8.263 7.987 0.276 RESID 43 (P): HA 4.110 4.110 4.375 -0.265 RESID 43 (P): C 178.696 178.696 177.980 0.716 RESID 43 (P): CA 65.933 65.933 65.522 0.411 RESID 43 (P): CB 30.667 30.667 32.456 -1.789 RESID 44 (V): N 119.320 119.320 117.543 1.777 RESID 44 (V): HA 3.950 3.950 4.077 -0.128 RESID 44 (V): C 181.231 181.231 178.147 3.084 RESID 44 (V): CA 65.088 65.088 65.719 -0.631 RESID 44 (V): CB 31.012 31.012 31.701 -0.689 RESID 44 (V): H 7.765 7.765 8.245 -0.480 RESID 45 (T): N 123.436 123.436 115.511 7.925 RESID 45 (T): HA 3.932 3.932 4.081 -0.149 RESID 45 (T): C 176.057 176.057 174.824 1.233 RESID 45 (T): CA 68.006 68.006 65.083 2.923 RESID 45 (T): CB 68.067 68.067 68.269 -0.202 RESID 45 (T): H 9.493 9.493 7.883 1.610 RESID 46 (C): N 111.562 111.562 117.681 -6.119 RESID 46 (C): HA 4.704 4.704 4.269 0.435 RESID 46 (C): C 174.893 174.893 175.076 -0.183 RESID 46 (C): CA 51.191 51.191 58.400 -7.209 RESID 46 (C): CB 33.122 33.122 26.349 6.773 RESID 46 (C): H 8.217 8.217 7.585 0.632 RESID 47 (G): N 108.271 108.271 107.534 0.737 RESID 47 (G): C 175.247 175.247 174.844 0.403 RESID 47 (G): CA 46.221 46.221 45.452 0.770 RESID 47 (G): H 7.634 7.634 7.370 0.264 RESID 48 (F): N 119.119 119.119 116.816 2.303 RESID 48 (F): HA 4.711 4.711 4.835 -0.124 RESID 48 (F): C 175.748 175.748 176.189 -0.441 RESID 48 (F): CA 55.736 55.736 56.756 -1.020 RESID 48 (F): CB 37.919 37.919 40.041 -2.122 RESID 48 (F): H 8.782 8.782 8.452 0.330 RESID 49 (C): N 113.564 113.564 117.082 -3.518 RESID 49 (C): HA 4.809 4.809 4.772 0.037 RESID 49 (C): C 171.710 171.710 172.913 -1.203 RESID 49 (C): CA 53.634 53.634 57.962 -4.328 RESID 49 (C): CB 45.018 45.018 30.842 14.176 RESID 49 (C): H 7.766 7.766 7.782 -0.016 RESID 50 (E): N 121.996 121.996 121.701 0.295 RESID 50 (E): HA 4.783 4.783 4.798 -0.015 RESID 50 (E): CA 52.381 52.381 53.953 -1.572 RESID 50 (E): CB 30.194 30.194 29.966 0.228 RESID 50 (E): H 8.507 8.507 8.673 -0.166 N HA C CA CB H RESID 3 (I): -1.080 0.159 -1.341 -1.504 0.815 -0.144 RESID 4 (R): 4.472 0.113 -1.897 -2.297 1.103 0.188 RESID 5 (T): -0.110 0.059 -0.634 -1.370 1.249 0.735 RESID 6 (A): 1.627 -0.081 -0.068 0.438 -0.204 0.953 RESID 7 (A): -0.402 0.005 0.442 0.263 -0.384 0.738 RESID 8 (D): -4.598 -0.165 -0.627 -0.548 -0.540 -0.447 RESID 9 (M): 2.291 -0.134 -0.353 1.159 1.561 0.007 RESID 10 (E): 1.286 0.114 -0.024 -1.148 -0.153 -0.117 RESID 11 (H): -1.075 -0.057 -0.847 -1.830 -1.275 0.530 RESID 12 (C): -1.140 -0.264 -0.845 -2.984 11.845 0.161 RESID 13 (A): 1.600 -0.149 0.149 0.570 -0.339 -0.515 RESID 14 (D): 1.243 0.394 1.427 1.291 -0.522 0.240 RESID 15 (E): 5.373 0.135 0.603 -0.723 -1.020 1.017 RESID 16 (K): 3.305 -0.102 0.916 0.074 -0.269 -0.098 RESID 17 (N): -1.043 -0.001 -0.751 -0.250 -0.956 0.947 RESID 18 (F): 2.205 -0.285 0.757 0.699 0.557 0.222 RESID 19 (D): -1.067 0.274 0.023 -2.017 -0.832 -0.196 RESID 20 (C): 2.217 0.090 0.265 -3.775 11.475 0.226 RESID 21 (R): 0.533 -0.073 0.725 0.149 -0.708 0.167 RESID 22 (R): 2.567 -0.284 -0.178 -0.877 -0.104 -0.692 RESID 23 (S): 0.628 0.042 -0.613 2.270 0.836 -0.636 RESID 24 (L): -1.943 -0.011 2.474 -0.117 -0.356 -0.388 RESID 25 (R): 1.570 -0.014 -0.328 -0.198 0.199 -0.148 RESID 26 (N): 0.356 -0.026 0.138 -0.474 0.663 0.416 RESID 27 (G): -1.083 ----- 1.460 -0.146 ----- -0.226 RESID 28 (D): -0.600 -0.130 -0.058 0.514 0.265 -0.292 RESID 29 (C): -1.716 -0.303 -1.256 -5.185 6.920 -0.280 RESID 30 (D): -2.590 0.088 -0.927 -1.672 0.971 -0.681 RESID 31 (N): -0.076 0.007 0.754 -0.940 -0.347 -0.474 RESID 32 (D): 1.275 0.006 0.959 0.803 -0.698 0.288 RESID 33 (D): -0.507 0.100 -0.016 0.062 -0.764 0.258 RESID 34 (K): -0.488 0.275 -2.071 -1.757 0.496 0.146 RESID 35 (L): -1.189 -0.016 1.390 -0.181 0.655 -1.034 RESID 36 (L): 0.310 0.086 1.600 -0.670 -1.243 0.251 RESID 37 (E): 1.058 0.026 -0.076 -0.397 0.230 -0.100 RESID 38 (M): -0.370 0.056 -0.241 -0.578 3.069 0.314 RESID 39 (G): 0.065 ----- -1.561 -0.694 ----- -0.306 RESID 40 (Y): -3.013 -0.089 1.045 -0.749 -0.598 -0.318 RESID 41 (Y): -0.125 -0.081 1.246 -1.092 0.865 -0.065 RESID 42 (C): -0.722 0.918 ----- -4.194 15.160 0.276 RESID 43 (P): ----- -0.265 0.716 0.411 -1.789 ----- RESID 44 (V): 1.777 -0.128 3.084 -0.631 -0.689 -0.480 RESID 45 (T): 7.925 -0.149 1.233 2.923 -0.202 1.610 RESID 46 (C): -6.119 0.435 -0.183 -7.209 6.773 0.632 RESID 47 (G): 0.737 ----- 0.403 0.770 ----- 0.264 RESID 48 (F): 2.303 -0.124 -0.441 -1.020 -2.122 0.330 RESID 49 (C): -3.518 0.037 -1.203 -4.328 14.176 -0.016 RESID 50 (E): 0.295 -0.015 ----- -1.572 0.228 -0.166 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 48 Average Difference: -0.295 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 52 Average Difference: -0.037 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 47 Average Difference: -0.082 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.980 ppm Count: 49 Average Difference: 0.842 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 4.256 ppm Count: 46 Average Difference: -1.383 +/- 4.069 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 48 Average Difference: -0.071 +/- 0.508 ppm