For BMRB entry 17963: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.373 3.912 RESID 2 (K): H 8.331 8.331 8.043 0.288 RESID 3 (E): N 125.356 125.356 122.215 3.141 RESID 3 (E): HA 4.322 4.322 4.335 -0.013 RESID 3 (E): H 8.659 8.659 8.696 -0.037 RESID 4 (C): N 123.773 123.773 118.725 5.048 RESID 4 (C): HA 4.975 4.975 4.708 0.267 RESID 4 (C): H 8.116 8.116 7.839 0.277 RESID 5 (D): N 123.756 123.756 123.853 -0.097 RESID 5 (D): HA 4.817 4.817 4.751 0.066 RESID 5 (D): H 8.776 8.776 8.377 0.399 RESID 6 (C): N 116.724 116.724 116.426 0.298 RESID 6 (C): HA 4.931 4.931 4.832 0.099 RESID 6 (C): H 6.975 6.975 7.579 -0.604 RESID 7 (S): N 123.545 123.545 117.710 5.835 RESID 7 (S): HA 4.226 4.226 4.676 -0.450 RESID 7 (S): H 9.659 9.659 8.568 1.091 RESID 8 (S): N 119.712 119.712 117.940 1.772 RESID 8 (S): HA 5.137 5.137 4.980 0.157 RESID 8 (S): H 7.862 7.862 7.687 0.175 RESID 9 (P): HA 4.559 4.559 4.541 0.018 RESID 10 (E): N 120.855 120.855 117.387 3.468 RESID 10 (E): HA 4.294 4.294 4.463 -0.169 RESID 10 (E): H 8.244 8.244 8.146 0.098 RESID 11 (N): N 124.776 124.776 119.250 5.526 RESID 11 (N): HA 4.794 4.794 5.199 -0.405 RESID 11 (N): H 7.260 7.260 7.722 -0.462 RESID 12 (P): HA 4.704 4.704 4.521 0.183 RESID 13 (C): N 121.945 121.945 115.775 6.170 RESID 13 (C): HA 4.648 4.648 4.266 0.382 RESID 13 (C): H 8.931 8.931 8.605 0.326 RESID 14 (C): N 116.460 116.460 114.971 1.489 RESID 14 (C): HA 5.056 5.056 5.242 -0.186 RESID 14 (C): H 7.543 7.543 7.601 -0.058 RESID 15 (D): N 125.197 125.197 124.027 1.170 RESID 15 (D): HA 4.570 4.570 4.852 -0.282 RESID 15 (D): H 8.212 8.212 8.241 -0.029 RESID 16 (A): N 135.341 135.341 127.755 7.586 RESID 16 (A): HA 4.148 4.148 4.042 0.106 RESID 16 (A): H 8.996 8.996 8.741 0.255 RESID 17 (A): N 109.481 109.481 122.893 -13.412 RESID 17 (A): HA 4.361 4.361 4.126 0.235 RESID 17 (A): H 8.669 8.669 8.562 0.107 RESID 18 (T): N 109.481 109.481 107.751 1.730 RESID 18 (T): HA 4.445 4.445 4.522 -0.077 RESID 18 (T): H 7.743 7.743 7.842 -0.099 RESID 19 (C): N 123.176 123.176 116.676 6.500 RESID 19 (C): HA 4.642 4.642 4.079 0.563 RESID 19 (C): H 8.601 8.601 7.821 0.780 RESID 20 (K): N 122.525 122.525 118.994 3.531 RESID 20 (K): HA 4.945 4.945 4.742 0.203 RESID 20 (K): H 7.964 7.964 7.470 0.494 RESID 21 (L): N 124.582 124.582 117.417 7.165 RESID 21 (L): HA 4.285 4.285 5.112 -0.827 RESID 21 (L): H 9.211 9.211 8.266 0.945 RESID 22 (R): N 126.604 126.604 121.131 5.473 RESID 22 (R): HA 4.448 4.448 4.731 -0.283 RESID 22 (R): H 8.490 8.490 8.488 0.002 RESID 23 (P): HA 4.389 4.389 4.334 0.055 RESID 24 (G): N 117.708 117.708 109.004 8.704 RESID 24 (G): H 8.830 8.830 8.767 0.063 RESID 25 (A): N 127.553 127.553 122.673 4.880 RESID 25 (A): HA 4.540 4.540 4.375 0.165 RESID 25 (A): H 7.942 7.942 7.275 0.667 RESID 26 (Q): N 122.086 122.086 116.340 5.746 RESID 26 (Q): HA 4.113 4.113 4.354 -0.241 RESID 26 (Q): H 8.827 8.827 8.441 0.386 RESID 27 (C): N 117.409 117.409 116.169 1.240 RESID 27 (C): HA 4.555 4.555 5.808 -1.253 RESID 27 (C): H 7.805 7.805 8.128 -0.323 RESID 28 (G): N 109.041 109.041 108.135 0.906 RESID 28 (G): H 9.163 9.163 8.436 0.727 RESID 29 (E): N 122.174 122.174 119.730 2.444 RESID 29 (E): HA 4.782 4.782 4.628 0.154 RESID 29 (E): H 7.844 7.844 7.583 0.261 RESID 30 (G): N 112.663 112.663 109.408 3.255 RESID 30 (G): H 8.391 8.391 8.134 0.257 RESID 31 (L): N 125.039 125.039 121.387 3.652 RESID 31 (L): HA 4.354 4.354 4.527 -0.173 RESID 31 (L): H 8.960 8.960 8.369 0.591 RESID 32 (C): N 119.167 119.167 116.468 2.699 RESID 32 (C): HA 5.108 5.108 4.513 0.595 RESID 32 (C): H 8.467 8.467 7.871 0.596 RESID 33 (C): N 125.303 125.303 120.940 4.363 RESID 33 (C): HA 5.291 5.291 5.324 -0.033 RESID 33 (C): H 7.365 7.365 7.350 0.015 RESID 34 (E): N 132.652 132.652 126.885 5.767 RESID 34 (E): HA 4.682 4.682 4.709 -0.027 RESID 34 (E): H 9.742 9.742 8.608 1.134 RESID 35 (Q): N 129.593 129.593 117.898 11.695 RESID 35 (Q): HA 3.999 3.999 3.960 0.039 RESID 35 (Q): H 9.453 9.453 8.967 0.486 RESID 36 (C): N 109.569 109.569 109.321 0.248 RESID 36 (C): HA 4.801 4.801 4.209 0.592 RESID 36 (C): H 8.492 8.492 8.635 -0.143 RESID 37 (K): N 125.110 125.110 118.516 6.594 RESID 37 (K): HA 4.703 4.703 4.448 0.255 RESID 37 (K): H 8.024 8.024 7.720 0.304 RESID 38 (F): N 123.897 123.897 118.289 5.608 RESID 38 (F): HA 5.141 5.141 4.776 0.365 RESID 38 (F): H 8.276 8.276 7.917 0.359 RESID 39 (S): N 125.655 125.655 116.332 9.323 RESID 39 (S): HA 4.274 4.274 4.644 -0.370 RESID 39 (S): H 9.044 9.044 8.983 0.061 RESID 40 (R): N 125.848 125.848 123.597 2.251 RESID 40 (R): HA 4.101 4.101 4.134 -0.033 RESID 40 (R): H 8.573 8.573 8.539 0.034 RESID 41 (A): N 127.729 127.729 121.943 5.786 RESID 41 (A): HA 3.724 3.724 4.398 -0.674 RESID 41 (A): H 8.501 8.501 8.108 0.393 RESID 42 (G): N 114.579 114.579 108.310 6.269 RESID 42 (G): H 8.619 8.619 8.657 -0.038 RESID 43 (K): N 126.780 126.780 120.764 6.016 RESID 43 (K): HA 4.149 4.149 4.378 -0.229 RESID 43 (K): H 7.535 7.535 7.381 0.154 RESID 44 (I): N 128.670 128.670 127.911 0.759 RESID 44 (I): HA 4.225 4.225 4.229 -0.004 RESID 44 (I): H 8.700 8.700 8.563 0.137 RESID 45 (C): N 122.700 122.700 123.134 -0.434 RESID 45 (C): HA 5.069 5.069 4.642 0.427 RESID 45 (C): H 9.130 9.130 9.058 0.072 RESID 46 (R): N 120.710 120.710 119.512 1.198 RESID 46 (R): HA 4.443 4.443 4.557 -0.114 RESID 46 (R): H 7.630 7.630 7.593 0.037 RESID 47 (I): N 124.200 124.200 123.048 1.152 RESID 47 (I): HA 4.465 4.465 4.536 -0.071 RESID 47 (I): H 8.240 8.240 8.512 -0.272 RESID 48 (P): HA 4.405 4.405 4.676 -0.271 RESID 49 (R): N 118.730 118.730 115.018 3.712 RESID 49 (R): HA 4.381 4.381 4.364 0.017 RESID 49 (R): H 8.410 8.410 8.225 0.185 RESID 50 (L): N 120.220 120.220 120.444 -0.224 RESID 50 (L): HA 4.112 4.112 4.520 -0.408 RESID 50 (L): H 8.270 8.270 7.638 0.632 RESID 51 (D): N 116.240 116.240 120.115 -3.875 RESID 51 (D): HA 4.440 4.440 4.694 -0.254 RESID 51 (D): H 8.580 8.580 8.407 0.173 RESID 52 (M): N 118.970 118.970 121.288 -2.318 RESID 52 (M): HA 4.902 4.902 4.676 0.226 RESID 52 (M): H 7.680 7.680 8.041 -0.361 RESID 53 (P): HA 4.420 4.420 4.488 -0.068 RESID 54 (D): N 118.730 118.730 124.308 -5.578 RESID 54 (D): HA 4.538 4.538 4.363 0.175 RESID 54 (D): H 8.110 8.110 8.419 -0.309 RESID 55 (D): N 120.960 120.960 122.826 -1.866 RESID 55 (D): HA 4.936 4.936 4.699 0.237 RESID 55 (D): H 8.420 8.420 8.209 0.211 RESID 56 (R): N 118.970 118.970 122.900 -3.930 RESID 56 (R): HA 5.270 5.270 5.068 0.202 RESID 56 (R): H 8.270 8.270 8.251 0.019 RESID 57 (C): N 119.220 119.220 120.010 -0.790 RESID 57 (C): HA 4.803 4.803 4.617 0.186 RESID 57 (C): H 9.260 9.260 8.908 0.352 RESID 58 (T): N 117.445 117.445 112.545 4.900 RESID 58 (T): HA 4.442 4.442 4.074 0.368 RESID 58 (T): H 10.180 10.180 8.868 1.312 RESID 59 (G): N 115.880 115.880 108.988 6.892 RESID 59 (G): H 8.546 8.546 8.311 0.235 RESID 60 (Q): N 119.027 119.027 119.181 -0.154 RESID 60 (Q): HA 4.298 4.298 4.430 -0.132 RESID 60 (Q): H 7.986 7.986 7.690 0.296 RESID 61 (S): N 114.913 114.913 116.579 -1.666 RESID 61 (S): HA 3.880 3.880 4.145 -0.265 RESID 61 (S): H 6.630 6.630 7.442 -0.812 RESID 62 (A): N 129.628 129.628 127.420 2.208 RESID 62 (A): HA 4.435 4.435 4.576 -0.141 RESID 62 (A): H 9.027 9.027 8.385 0.642 RESID 63 (D): N 121.506 121.506 116.809 4.697 RESID 63 (D): HA 4.895 4.895 4.812 0.083 RESID 63 (D): H 8.080 8.080 7.812 0.268 RESID 64 (C): N 125.936 125.936 120.428 5.508 RESID 64 (C): HA 5.403 5.403 4.795 0.608 RESID 64 (C): H 8.924 8.924 8.472 0.452 RESID 65 (P): HA 4.375 4.375 4.630 -0.255 RESID 66 (R): N 123.580 123.580 118.946 4.634 RESID 66 (R): HA 4.362 4.362 4.640 -0.278 RESID 66 (R): H 8.203 8.203 8.273 -0.070 RESID 67 (Y): N 128.872 128.872 122.875 5.997 RESID 67 (Y): HA 4.459 4.459 4.958 -0.499 RESID 67 (Y): H 8.650 8.650 8.722 -0.072 N HA C CA CB H RESID 3 (E): 3.141 -0.013 ----- ----- ----- -0.037 RESID 4 (C): 5.048 0.267 ----- ----- ----- 0.277 RESID 5 (D): -0.097 0.066 ----- ----- ----- 0.399 RESID 6 (C): 0.298 0.099 ----- ----- ----- -0.604 RESID 7 (S): 5.835 -0.450 ----- ----- ----- 1.091 RESID 8 (S): 1.772 0.157 ----- ----- ----- 0.175 RESID 9 (P): ----- 0.018 ----- ----- ----- ----- RESID 10 (E): 3.468 -0.169 ----- ----- ----- 0.098 RESID 11 (N): 5.526 -0.405 ----- ----- ----- -0.462 RESID 12 (P): ----- 0.183 ----- ----- ----- ----- RESID 13 (C): 6.170 0.382 ----- ----- ----- 0.326 RESID 14 (C): 1.489 -0.186 ----- ----- ----- -0.058 RESID 15 (D): 1.170 -0.282 ----- ----- ----- -0.029 RESID 16 (A): 7.586 0.106 ----- ----- ----- 0.255 RESID 17 (A): -13.412 0.235 ----- ----- ----- 0.107 RESID 18 (T): 1.730 -0.077 ----- ----- ----- -0.099 RESID 19 (C): 6.500 0.563 ----- ----- ----- 0.780 RESID 20 (K): 3.531 0.203 ----- ----- ----- 0.494 RESID 21 (L): 7.165 -0.827 ----- ----- ----- 0.945 RESID 22 (R): 5.473 -0.283 ----- ----- ----- 0.002 RESID 23 (P): ----- 0.055 ----- ----- ----- ----- RESID 24 (G): 8.704 ----- ----- ----- ----- 0.063 RESID 25 (A): 4.880 0.165 ----- ----- ----- 0.667 RESID 26 (Q): 5.746 -0.241 ----- ----- ----- 0.386 RESID 27 (C): 1.240 -1.253 ----- ----- ----- -0.323 RESID 28 (G): 0.906 ----- ----- ----- ----- 0.727 RESID 29 (E): 2.444 0.154 ----- ----- ----- 0.261 RESID 30 (G): 3.255 ----- ----- ----- ----- 0.257 RESID 31 (L): 3.652 -0.173 ----- ----- ----- 0.591 RESID 32 (C): 2.699 0.595 ----- ----- ----- 0.596 RESID 33 (C): 4.363 -0.033 ----- ----- ----- 0.015 RESID 34 (E): 5.767 -0.027 ----- ----- ----- 1.134 RESID 35 (Q): 11.695 0.039 ----- ----- ----- 0.486 RESID 36 (C): 0.248 0.592 ----- ----- ----- -0.143 RESID 37 (K): 6.594 0.255 ----- ----- ----- 0.304 RESID 38 (F): 5.608 0.365 ----- ----- ----- 0.359 RESID 39 (S): 9.323 -0.370 ----- ----- ----- 0.061 RESID 40 (R): 2.251 -0.033 ----- ----- ----- 0.034 RESID 41 (A): 5.786 -0.674 ----- ----- ----- 0.393 RESID 42 (G): 6.269 ----- ----- ----- ----- -0.038 RESID 43 (K): 6.016 -0.229 ----- ----- ----- 0.154 RESID 44 (I): 0.759 -0.004 ----- ----- ----- 0.137 RESID 45 (C): -0.434 0.427 ----- ----- ----- 0.072 RESID 46 (R): 1.198 -0.114 ----- ----- ----- 0.037 RESID 47 (I): 1.152 -0.071 ----- ----- ----- -0.272 RESID 48 (P): ----- -0.271 ----- ----- ----- ----- RESID 49 (R): 3.712 0.017 ----- ----- ----- 0.185 RESID 50 (L): -0.224 -0.408 ----- ----- ----- 0.632 RESID 51 (D): -3.875 -0.254 ----- ----- ----- 0.173 RESID 52 (M): -2.318 0.226 ----- ----- ----- -0.361 RESID 53 (P): ----- -0.068 ----- ----- ----- ----- RESID 54 (D): -5.578 0.175 ----- ----- ----- -0.309 RESID 55 (D): -1.866 0.237 ----- ----- ----- 0.211 RESID 56 (R): -3.930 0.202 ----- ----- ----- 0.019 RESID 57 (C): -0.790 0.186 ----- ----- ----- 0.352 RESID 58 (T): 4.900 0.368 ----- ----- ----- 1.312 RESID 59 (G): 6.892 ----- ----- ----- ----- 0.235 RESID 60 (Q): -0.154 -0.132 ----- ----- ----- 0.296 RESID 61 (S): -1.666 -0.265 ----- ----- ----- -0.812 RESID 62 (A): 2.208 -0.141 ----- ----- ----- 0.642 RESID 63 (D): 4.697 0.083 ----- ----- ----- 0.268 RESID 64 (C): 5.508 0.608 ----- ----- ----- 0.452 RESID 65 (P): ----- -0.255 ----- ----- ----- ----- RESID 66 (R): 4.634 -0.278 ----- ----- ----- -0.070 RESID 67 (Y): 5.997 -0.499 ----- ----- ----- -0.072 DATA CS_STAT_INFO N RMS: 4.938 ppm Count: 60 Average Difference: -2.910 +/- 4.024 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 70 Average Difference: -0.016 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 60 Average Difference: -0.218 +/- 0.400 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 120.292 4.993 RESID 2 (K): H 8.331 8.331 8.525 -0.194 RESID 3 (E): N 125.356 125.356 117.873 7.483 RESID 3 (E): HA 4.322 4.322 4.438 -0.116 RESID 3 (E): H 8.659 8.659 8.151 0.508 RESID 4 (C): N 123.773 123.773 120.214 3.559 RESID 4 (C): HA 4.975 4.975 4.886 0.089 RESID 4 (C): H 8.116 8.116 8.010 0.106 RESID 5 (D): N 123.756 123.756 125.127 -1.371 RESID 5 (D): HA 4.817 4.817 4.837 -0.020 RESID 5 (D): H 8.776 8.776 9.110 -0.334 RESID 6 (C): N 116.724 116.724 114.224 2.500 RESID 6 (C): HA 4.931 4.931 4.891 0.040 RESID 6 (C): H 6.975 6.975 7.521 -0.546 RESID 7 (S): N 123.545 123.545 115.594 7.951 RESID 7 (S): HA 4.226 4.226 4.611 -0.385 RESID 7 (S): H 9.659 9.659 8.758 0.901 RESID 8 (S): N 119.712 119.712 117.592 2.120 RESID 8 (S): HA 5.137 5.137 4.916 0.221 RESID 8 (S): H 7.862 7.862 7.797 0.065 RESID 9 (P): HA 4.559 4.559 4.497 0.062 RESID 10 (E): N 120.855 120.855 117.812 3.043 RESID 10 (E): HA 4.294 4.294 4.447 -0.153 RESID 10 (E): H 8.244 8.244 8.111 0.133 RESID 11 (N): N 124.776 124.776 120.534 4.242 RESID 11 (N): HA 4.794 4.794 4.950 -0.156 RESID 11 (N): H 7.260 7.260 7.778 -0.518 RESID 12 (P): HA 4.704 4.704 4.586 0.118 RESID 13 (C): N 121.945 121.945 116.968 4.977 RESID 13 (C): HA 4.648 4.648 4.597 0.051 RESID 13 (C): H 8.931 8.931 7.991 0.940 RESID 14 (C): N 116.460 116.460 120.606 -4.146 RESID 14 (C): HA 5.056 5.056 4.464 0.592 RESID 14 (C): H 7.543 7.543 9.095 -1.552 RESID 15 (D): N 125.197 125.197 127.390 -2.193 RESID 15 (D): HA 4.570 4.570 4.637 -0.067 RESID 15 (D): H 8.212 8.212 8.874 -0.662 RESID 16 (A): N 135.341 135.341 128.989 6.352 RESID 16 (A): HA 4.148 4.148 4.055 0.093 RESID 16 (A): H 8.996 8.996 8.587 0.409 RESID 17 (A): N 109.481 109.481 121.341 -11.860 RESID 17 (A): HA 4.361 4.361 4.167 0.194 RESID 17 (A): H 8.669 8.669 8.129 0.540 RESID 18 (T): N 109.481 109.481 111.585 -2.104 RESID 18 (T): HA 4.445 4.445 4.433 0.012 RESID 18 (T): H 7.743 7.743 7.786 -0.043 RESID 19 (C): N 123.176 123.176 117.057 6.119 RESID 19 (C): HA 4.642 4.642 4.103 0.539 RESID 19 (C): H 8.601 8.601 8.065 0.536 RESID 20 (K): N 122.525 122.525 119.003 3.522 RESID 20 (K): HA 4.945 4.945 4.690 0.255 RESID 20 (K): H 7.964 7.964 7.465 0.499 RESID 21 (L): N 124.582 124.582 124.159 0.423 RESID 21 (L): HA 4.285 4.285 4.584 -0.299 RESID 21 (L): H 9.211 9.211 8.803 0.408 RESID 22 (R): N 126.604 126.604 125.306 1.298 RESID 22 (R): HA 4.448 4.448 4.197 0.251 RESID 22 (R): H 8.490 8.490 8.046 0.444 RESID 23 (P): HA 4.389 4.389 4.488 -0.099 RESID 24 (G): N 117.708 117.708 107.486 10.222 RESID 24 (G): H 8.830 8.830 8.583 0.247 RESID 25 (A): N 127.553 127.553 124.630 2.923 RESID 25 (A): HA 4.540 4.540 4.387 0.153 RESID 25 (A): H 7.942 7.942 8.345 -0.403 RESID 26 (Q): N 122.086 122.086 117.814 4.272 RESID 26 (Q): HA 4.113 4.113 4.285 -0.172 RESID 26 (Q): H 8.827 8.827 8.975 -0.148 RESID 27 (C): N 117.409 117.409 116.359 1.050 RESID 27 (C): HA 4.555 4.555 4.727 -0.172 RESID 27 (C): H 7.805 7.805 7.350 0.455 RESID 28 (G): N 109.041 109.041 110.547 -1.506 RESID 28 (G): H 9.163 9.163 8.782 0.381 RESID 29 (E): N 122.174 122.174 118.994 3.180 RESID 29 (E): HA 4.782 4.782 4.500 0.282 RESID 29 (E): H 7.844 7.844 7.562 0.282 RESID 30 (G): N 112.663 112.663 109.297 3.366 RESID 30 (G): H 8.391 8.391 8.339 0.052 RESID 31 (L): N 125.039 125.039 116.788 8.251 RESID 31 (L): HA 4.354 4.354 4.893 -0.539 RESID 31 (L): H 8.960 8.960 7.916 1.044 RESID 32 (C): N 119.167 119.167 116.556 2.611 RESID 32 (C): HA 5.108 5.108 4.701 0.407 RESID 32 (C): H 8.467 8.467 7.652 0.815 RESID 33 (C): N 125.303 125.303 120.842 4.461 RESID 33 (C): HA 5.291 5.291 5.342 -0.051 RESID 33 (C): H 7.365 7.365 8.281 -0.916 RESID 34 (E): N 132.652 132.652 124.698 7.954 RESID 34 (E): HA 4.682 4.682 4.623 0.059 RESID 34 (E): H 9.742 9.742 8.968 0.774 RESID 35 (Q): N 129.593 129.593 121.940 7.653 RESID 35 (Q): HA 3.999 3.999 4.005 -0.006 RESID 35 (Q): H 9.453 9.453 9.115 0.338 RESID 36 (C): N 109.569 109.569 111.685 -2.116 RESID 36 (C): HA 4.801 4.801 4.277 0.524 RESID 36 (C): H 8.492 8.492 8.608 -0.116 RESID 37 (K): N 125.110 125.110 117.313 7.797 RESID 37 (K): HA 4.703 4.703 4.406 0.297 RESID 37 (K): H 8.024 8.024 7.527 0.497 RESID 38 (F): N 123.897 123.897 119.815 4.082 RESID 38 (F): HA 5.141 5.141 5.151 -0.010 RESID 38 (F): H 8.276 8.276 8.124 0.152 RESID 39 (S): N 125.655 125.655 121.050 4.605 RESID 39 (S): HA 4.274 4.274 4.208 0.066 RESID 39 (S): H 9.044 9.044 8.899 0.145 RESID 40 (R): N 125.848 125.848 119.826 6.022 RESID 40 (R): HA 4.101 4.101 4.553 -0.452 RESID 40 (R): H 8.573 8.573 8.219 0.354 RESID 41 (A): N 127.729 127.729 122.118 5.611 RESID 41 (A): HA 3.724 3.724 4.321 -0.597 RESID 41 (A): H 8.501 8.501 8.313 0.188 RESID 42 (G): N 114.579 114.579 110.101 4.478 RESID 42 (G): H 8.619 8.619 8.970 -0.351 RESID 43 (K): N 126.780 126.780 120.846 5.934 RESID 43 (K): HA 4.149 4.149 4.308 -0.159 RESID 43 (K): H 7.535 7.535 7.410 0.125 RESID 44 (I): N 128.670 128.670 128.436 0.234 RESID 44 (I): HA 4.225 4.225 4.104 0.121 RESID 44 (I): H 8.700 8.700 8.688 0.012 RESID 45 (C): N 122.700 122.700 124.859 -2.159 RESID 45 (C): HA 5.069 5.069 4.723 0.346 RESID 45 (C): H 9.130 9.130 8.959 0.171 RESID 46 (R): N 120.710 120.710 119.082 1.628 RESID 46 (R): HA 4.443 4.443 4.647 -0.204 RESID 46 (R): H 7.630 7.630 7.616 0.014 RESID 47 (I): N 124.200 124.200 122.386 1.814 RESID 47 (I): HA 4.465 4.465 4.494 -0.029 RESID 47 (I): H 8.240 8.240 8.631 -0.391 RESID 48 (P): HA 4.405 4.405 4.818 -0.413 RESID 49 (R): N 118.730 118.730 119.102 -0.372 RESID 49 (R): HA 4.381 4.381 4.587 -0.206 RESID 49 (R): H 8.410 8.410 8.757 -0.347 RESID 50 (L): N 120.220 120.220 118.953 1.267 RESID 50 (L): HA 4.112 4.112 4.847 -0.735 RESID 50 (L): H 8.270 8.270 7.546 0.724 RESID 51 (D): N 116.240 116.240 119.321 -3.081 RESID 51 (D): HA 4.440 4.440 4.584 -0.144 RESID 51 (D): H 8.580 8.580 8.419 0.161 RESID 52 (M): N 118.970 118.970 119.393 -0.423 RESID 52 (M): HA 4.902 4.902 4.487 0.415 RESID 52 (M): H 7.680 7.680 7.571 0.109 RESID 53 (P): HA 4.420 4.420 4.534 -0.114 RESID 54 (D): N 118.730 118.730 121.221 -2.491 RESID 54 (D): HA 4.538 4.538 4.705 -0.167 RESID 54 (D): H 8.110 8.110 8.289 -0.179 RESID 55 (D): N 120.960 120.960 120.628 0.332 RESID 55 (D): HA 4.936 4.936 4.857 0.079 RESID 55 (D): H 8.420 8.420 8.437 -0.017 RESID 56 (R): N 118.970 118.970 120.361 -1.391 RESID 56 (R): HA 5.270 5.270 5.182 0.088 RESID 56 (R): H 8.270 8.270 8.247 0.023 RESID 57 (C): N 119.220 119.220 119.721 -0.501 RESID 57 (C): HA 4.803 4.803 4.411 0.392 RESID 57 (C): H 9.260 9.260 8.996 0.264 RESID 58 (T): N 117.445 117.445 115.284 2.161 RESID 58 (T): HA 4.442 4.442 4.339 0.103 RESID 58 (T): H 10.180 10.180 8.452 1.728 RESID 59 (G): N 115.880 115.880 109.508 6.372 RESID 59 (G): H 8.546 8.546 8.305 0.241 RESID 60 (Q): N 119.027 119.027 115.868 3.159 RESID 60 (Q): HA 4.298 4.298 3.787 0.511 RESID 60 (Q): H 7.986 7.986 8.066 -0.080 RESID 61 (S): N 114.913 114.913 114.759 0.154 RESID 61 (S): HA 3.880 3.880 4.404 -0.524 RESID 61 (S): H 6.630 6.630 7.340 -0.711 RESID 62 (A): N 129.628 129.628 128.347 1.281 RESID 62 (A): HA 4.435 4.435 4.247 0.188 RESID 62 (A): H 9.027 9.027 8.420 0.607 RESID 63 (D): N 121.506 121.506 116.195 5.311 RESID 63 (D): HA 4.895 4.895 4.673 0.222 RESID 63 (D): H 8.080 8.080 7.975 0.105 RESID 64 (C): N 125.936 125.936 120.091 5.845 RESID 64 (C): HA 5.403 5.403 4.775 0.628 RESID 64 (C): H 8.924 8.924 8.349 0.575 RESID 65 (P): HA 4.375 4.375 4.640 -0.265 RESID 66 (R): N 123.580 123.580 114.118 9.462 RESID 66 (R): HA 4.362 4.362 4.851 -0.489 RESID 66 (R): H 8.203 8.203 8.154 0.049 RESID 67 (Y): N 128.872 128.872 121.641 7.231 RESID 67 (Y): HA 4.459 4.459 4.448 0.011 RESID 67 (Y): H 8.650 8.650 9.216 -0.566 N HA C CA CB H RESID 3 (E): 7.483 -0.116 ----- ----- ----- 0.508 RESID 4 (C): 3.559 0.089 ----- ----- ----- 0.106 RESID 5 (D): -1.371 -0.020 ----- ----- ----- -0.334 RESID 6 (C): 2.500 0.040 ----- ----- ----- -0.546 RESID 7 (S): 7.951 -0.385 ----- ----- ----- 0.901 RESID 8 (S): 2.120 0.221 ----- ----- ----- 0.065 RESID 9 (P): ----- 0.062 ----- ----- ----- ----- RESID 10 (E): 3.043 -0.153 ----- ----- ----- 0.133 RESID 11 (N): 4.242 -0.156 ----- ----- ----- -0.518 RESID 12 (P): ----- 0.118 ----- ----- ----- ----- RESID 13 (C): 4.977 0.051 ----- ----- ----- 0.940 RESID 14 (C): -4.146 0.592 ----- ----- ----- -1.552 RESID 15 (D): -2.193 -0.067 ----- ----- ----- -0.662 RESID 16 (A): 6.352 0.093 ----- ----- ----- 0.409 RESID 17 (A): -11.860 0.194 ----- ----- ----- 0.540 RESID 18 (T): -2.104 0.012 ----- ----- ----- -0.043 RESID 19 (C): 6.119 0.539 ----- ----- ----- 0.536 RESID 20 (K): 3.522 0.255 ----- ----- ----- 0.499 RESID 21 (L): 0.423 -0.299 ----- ----- ----- 0.408 RESID 22 (R): 1.298 0.251 ----- ----- ----- 0.444 RESID 23 (P): ----- -0.099 ----- ----- ----- ----- RESID 24 (G): 10.222 ----- ----- ----- ----- 0.247 RESID 25 (A): 2.923 0.153 ----- ----- ----- -0.403 RESID 26 (Q): 4.272 -0.172 ----- ----- ----- -0.148 RESID 27 (C): 1.050 -0.172 ----- ----- ----- 0.455 RESID 28 (G): -1.506 ----- ----- ----- ----- 0.381 RESID 29 (E): 3.180 0.282 ----- ----- ----- 0.282 RESID 30 (G): 3.366 ----- ----- ----- ----- 0.052 RESID 31 (L): 8.251 -0.539 ----- ----- ----- 1.044 RESID 32 (C): 2.611 0.407 ----- ----- ----- 0.815 RESID 33 (C): 4.461 -0.051 ----- ----- ----- -0.916 RESID 34 (E): 7.954 0.059 ----- ----- ----- 0.774 RESID 35 (Q): 7.653 -0.006 ----- ----- ----- 0.338 RESID 36 (C): -2.116 0.524 ----- ----- ----- -0.116 RESID 37 (K): 7.797 0.297 ----- ----- ----- 0.497 RESID 38 (F): 4.082 -0.010 ----- ----- ----- 0.152 RESID 39 (S): 4.605 0.066 ----- ----- ----- 0.145 RESID 40 (R): 6.022 -0.452 ----- ----- ----- 0.354 RESID 41 (A): 5.611 -0.597 ----- ----- ----- 0.188 RESID 42 (G): 4.478 ----- ----- ----- ----- -0.351 RESID 43 (K): 5.934 -0.159 ----- ----- ----- 0.125 RESID 44 (I): 0.234 0.121 ----- ----- ----- 0.012 RESID 45 (C): -2.159 0.346 ----- ----- ----- 0.171 RESID 46 (R): 1.628 -0.204 ----- ----- ----- 0.014 RESID 47 (I): 1.814 -0.029 ----- ----- ----- -0.391 RESID 48 (P): ----- -0.413 ----- ----- ----- ----- RESID 49 (R): -0.372 -0.206 ----- ----- ----- -0.347 RESID 50 (L): 1.267 -0.735 ----- ----- ----- 0.724 RESID 51 (D): -3.081 -0.144 ----- ----- ----- 0.161 RESID 52 (M): -0.423 0.415 ----- ----- ----- 0.109 RESID 53 (P): ----- -0.114 ----- ----- ----- ----- RESID 54 (D): -2.491 -0.167 ----- ----- ----- -0.179 RESID 55 (D): 0.332 0.079 ----- ----- ----- -0.017 RESID 56 (R): -1.391 0.088 ----- ----- ----- 0.023 RESID 57 (C): -0.501 0.392 ----- ----- ----- 0.264 RESID 58 (T): 2.161 0.103 ----- ----- ----- 1.728 RESID 59 (G): 6.372 ----- ----- ----- ----- 0.241 RESID 60 (Q): 3.159 0.511 ----- ----- ----- -0.080 RESID 61 (S): 0.154 -0.524 ----- ----- ----- -0.711 RESID 62 (A): 1.281 0.188 ----- ----- ----- 0.607 RESID 63 (D): 5.311 0.222 ----- ----- ----- 0.105 RESID 64 (C): 5.845 0.628 ----- ----- ----- 0.575 RESID 65 (P): ----- -0.265 ----- ----- ----- ----- RESID 66 (R): 9.462 -0.489 ----- ----- ----- 0.049 RESID 67 (Y): 7.231 0.011 ----- ----- ----- -0.566 DATA CS_STAT_INFO N RMS: 4.780 ppm Count: 60 Average Difference: -2.727 +/- 3.960 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 70 Average Difference: -0.064 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 60 Average Difference: -0.134 +/- 0.520 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 122.818 2.467 RESID 2 (K): H 8.331 8.331 8.211 0.120 RESID 3 (E): N 125.356 125.356 116.376 8.980 RESID 3 (E): HA 4.322 4.322 4.317 0.005 RESID 3 (E): H 8.659 8.659 8.491 0.168 RESID 4 (C): N 123.773 123.773 122.449 1.324 RESID 4 (C): HA 4.975 4.975 4.764 0.211 RESID 4 (C): H 8.116 8.116 8.234 -0.118 RESID 5 (D): N 123.756 123.756 124.841 -1.085 RESID 5 (D): HA 4.817 4.817 4.808 0.009 RESID 5 (D): H 8.776 8.776 9.142 -0.366 RESID 6 (C): N 116.724 116.724 113.229 3.495 RESID 6 (C): HA 4.931 4.931 4.922 0.009 RESID 6 (C): H 6.975 6.975 7.562 -0.587 RESID 7 (S): N 123.545 123.545 116.339 7.206 RESID 7 (S): HA 4.226 4.226 4.603 -0.377 RESID 7 (S): H 9.659 9.659 8.343 1.316 RESID 8 (S): N 119.712 119.712 117.464 2.248 RESID 8 (S): HA 5.137 5.137 4.876 0.261 RESID 8 (S): H 7.862 7.862 8.052 -0.190 RESID 9 (P): HA 4.559 4.559 4.493 0.066 RESID 10 (E): N 120.855 120.855 118.644 2.211 RESID 10 (E): HA 4.294 4.294 4.548 -0.254 RESID 10 (E): H 8.244 8.244 8.097 0.147 RESID 11 (N): N 124.776 124.776 119.333 5.443 RESID 11 (N): HA 4.794 4.794 5.082 -0.288 RESID 11 (N): H 7.260 7.260 7.903 -0.643 RESID 12 (P): HA 4.704 4.704 4.499 0.205 RESID 13 (C): N 121.945 121.945 116.866 5.079 RESID 13 (C): HA 4.648 4.648 4.280 0.368 RESID 13 (C): H 8.931 8.931 8.512 0.419 RESID 14 (C): N 116.460 116.460 115.809 0.651 RESID 14 (C): HA 5.056 5.056 5.097 -0.041 RESID 14 (C): H 7.543 7.543 7.597 -0.054 RESID 15 (D): N 125.197 125.197 126.002 -0.805 RESID 15 (D): HA 4.570 4.570 4.616 -0.046 RESID 15 (D): H 8.212 8.212 8.562 -0.350 RESID 16 (A): N 135.341 135.341 129.216 6.125 RESID 16 (A): HA 4.148 4.148 4.028 0.120 RESID 16 (A): H 8.996 8.996 8.506 0.490 RESID 17 (A): N 109.481 109.481 121.999 -12.518 RESID 17 (A): HA 4.361 4.361 4.125 0.236 RESID 17 (A): H 8.669 8.669 8.035 0.634 RESID 18 (T): N 109.481 109.481 112.922 -3.441 RESID 18 (T): HA 4.445 4.445 4.231 0.214 RESID 18 (T): H 7.743 7.743 7.998 -0.255 RESID 19 (C): N 123.176 123.176 116.777 6.399 RESID 19 (C): HA 4.642 4.642 4.113 0.529 RESID 19 (C): H 8.601 8.601 8.043 0.558 RESID 20 (K): N 122.525 122.525 118.107 4.418 RESID 20 (K): HA 4.945 4.945 4.725 0.220 RESID 20 (K): H 7.964 7.964 7.376 0.588 RESID 21 (L): N 124.582 124.582 121.157 3.425 RESID 21 (L): HA 4.285 4.285 4.957 -0.672 RESID 21 (L): H 9.211 9.211 8.724 0.487 RESID 22 (R): N 126.604 126.604 123.836 2.768 RESID 22 (R): HA 4.448 4.448 4.388 0.060 RESID 22 (R): H 8.490 8.490 8.147 0.343 RESID 23 (P): HA 4.389 4.389 4.479 -0.090 RESID 24 (G): N 117.708 117.708 107.227 10.481 RESID 24 (G): H 8.830 8.830 8.476 0.354 RESID 25 (A): N 127.553 127.553 122.440 5.113 RESID 25 (A): HA 4.540 4.540 4.397 0.143 RESID 25 (A): H 7.942 7.942 8.069 -0.127 RESID 26 (Q): N 122.086 122.086 117.695 4.391 RESID 26 (Q): HA 4.113 4.113 4.292 -0.179 RESID 26 (Q): H 8.827 8.827 8.584 0.243 RESID 27 (C): N 117.409 117.409 116.441 0.968 RESID 27 (C): HA 4.555 4.555 4.821 -0.266 RESID 27 (C): H 7.805 7.805 7.766 0.039 RESID 28 (G): N 109.041 109.041 110.442 -1.401 RESID 28 (G): H 9.163 9.163 8.737 0.426 RESID 29 (E): N 122.174 122.174 120.068 2.106 RESID 29 (E): HA 4.782 4.782 4.552 0.230 RESID 29 (E): H 7.844 7.844 7.796 0.048 RESID 30 (G): N 112.663 112.663 110.033 2.630 RESID 30 (G): H 8.391 8.391 8.437 -0.046 RESID 31 (L): N 125.039 125.039 122.498 2.541 RESID 31 (L): HA 4.354 4.354 4.109 0.245 RESID 31 (L): H 8.960 8.960 8.832 0.128 RESID 32 (C): N 119.167 119.167 116.707 2.460 RESID 32 (C): HA 5.108 5.108 4.632 0.476 RESID 32 (C): H 8.467 8.467 8.140 0.327 RESID 33 (C): N 125.303 125.303 120.815 4.488 RESID 33 (C): HA 5.291 5.291 5.356 -0.065 RESID 33 (C): H 7.365 7.365 8.249 -0.884 RESID 34 (E): N 132.652 132.652 126.167 6.485 RESID 34 (E): HA 4.682 4.682 4.506 0.176 RESID 34 (E): H 9.742 9.742 8.632 1.110 RESID 35 (Q): N 129.593 129.593 123.121 6.472 RESID 35 (Q): HA 3.999 3.999 3.962 0.037 RESID 35 (Q): H 9.453 9.453 9.151 0.302 RESID 36 (C): N 109.569 109.569 110.373 -0.804 RESID 36 (C): HA 4.801 4.801 4.278 0.523 RESID 36 (C): H 8.492 8.492 8.539 -0.047 RESID 37 (K): N 125.110 125.110 118.642 6.468 RESID 37 (K): HA 4.703 4.703 4.695 0.008 RESID 37 (K): H 8.024 8.024 7.297 0.727 RESID 38 (F): N 123.897 123.897 119.012 4.885 RESID 38 (F): HA 5.141 5.141 4.827 0.314 RESID 38 (F): H 8.276 8.276 8.174 0.102 RESID 39 (S): N 125.655 125.655 115.817 9.838 RESID 39 (S): HA 4.274 4.274 4.655 -0.381 RESID 39 (S): H 9.044 9.044 8.378 0.666 RESID 40 (R): N 125.848 125.848 124.053 1.795 RESID 40 (R): HA 4.101 4.101 4.094 0.007 RESID 40 (R): H 8.573 8.573 8.934 -0.361 RESID 41 (A): N 127.729 127.729 122.031 5.698 RESID 41 (A): HA 3.724 3.724 4.531 -0.807 RESID 41 (A): H 8.501 8.501 8.133 0.368 RESID 42 (G): N 114.579 114.579 111.992 2.587 RESID 42 (G): H 8.619 8.619 9.201 -0.582 RESID 43 (K): N 126.780 126.780 121.038 5.742 RESID 43 (K): HA 4.149 4.149 4.444 -0.295 RESID 43 (K): H 7.535 7.535 7.421 0.114 RESID 44 (I): N 128.670 128.670 127.560 1.110 RESID 44 (I): HA 4.225 4.225 4.148 0.077 RESID 44 (I): H 8.700 8.700 8.609 0.091 RESID 45 (C): N 122.700 122.700 122.834 -0.134 RESID 45 (C): HA 5.069 5.069 4.695 0.374 RESID 45 (C): H 9.130 9.130 9.221 -0.091 RESID 46 (R): N 120.710 120.710 120.056 0.654 RESID 46 (R): HA 4.443 4.443 4.630 -0.187 RESID 46 (R): H 7.630 7.630 7.749 -0.119 RESID 47 (I): N 124.200 124.200 123.801 0.399 RESID 47 (I): HA 4.465 4.465 4.599 -0.134 RESID 47 (I): H 8.240 8.240 8.490 -0.250 RESID 48 (P): HA 4.405 4.405 4.585 -0.180 RESID 49 (R): N 118.730 118.730 125.332 -6.602 RESID 49 (R): HA 4.381 4.381 4.291 0.090 RESID 49 (R): H 8.410 8.410 8.740 -0.330 RESID 50 (L): N 120.220 120.220 118.179 2.041 RESID 50 (L): HA 4.112 4.112 4.844 -0.732 RESID 50 (L): H 8.270 8.270 7.712 0.558 RESID 51 (D): N 116.240 116.240 119.329 -3.089 RESID 51 (D): HA 4.440 4.440 4.725 -0.285 RESID 51 (D): H 8.580 8.580 8.368 0.212 RESID 52 (M): N 118.970 118.970 119.846 -0.876 RESID 52 (M): HA 4.902 4.902 4.889 0.013 RESID 52 (M): H 7.680 7.680 7.971 -0.291 RESID 53 (P): HA 4.420 4.420 4.552 -0.132 RESID 54 (D): N 118.730 118.730 120.769 -2.039 RESID 54 (D): HA 4.538 4.538 4.619 -0.081 RESID 54 (D): H 8.110 8.110 8.258 -0.148 RESID 55 (D): N 120.960 120.960 123.794 -2.834 RESID 55 (D): HA 4.936 4.936 5.004 -0.068 RESID 55 (D): H 8.420 8.420 8.889 -0.469 RESID 56 (R): N 118.970 118.970 122.212 -3.242 RESID 56 (R): HA 5.270 5.270 5.138 0.132 RESID 56 (R): H 8.270 8.270 8.492 -0.222 RESID 57 (C): N 119.220 119.220 119.976 -0.756 RESID 57 (C): HA 4.803 4.803 4.624 0.179 RESID 57 (C): H 9.260 9.260 8.984 0.276 RESID 58 (T): N 117.445 117.445 115.696 1.749 RESID 58 (T): HA 4.442 4.442 4.114 0.328 RESID 58 (T): H 10.180 10.180 8.652 1.528 RESID 59 (G): N 115.880 115.880 109.142 6.738 RESID 59 (G): H 8.546 8.546 8.309 0.237 RESID 60 (Q): N 119.027 119.027 119.985 -0.958 RESID 60 (Q): HA 4.298 4.298 4.190 0.108 RESID 60 (Q): H 7.986 7.986 7.685 0.301 RESID 61 (S): N 114.913 114.913 116.373 -1.460 RESID 61 (S): HA 3.880 3.880 4.229 -0.349 RESID 61 (S): H 6.630 6.630 7.452 -0.822 RESID 62 (A): N 129.628 129.628 129.668 -0.040 RESID 62 (A): HA 4.435 4.435 4.784 -0.349 RESID 62 (A): H 9.027 9.027 8.671 0.356 RESID 63 (D): N 121.506 121.506 117.770 3.736 RESID 63 (D): HA 4.895 4.895 4.889 0.006 RESID 63 (D): H 8.080 8.080 7.811 0.269 RESID 64 (C): N 125.936 125.936 120.826 5.110 RESID 64 (C): HA 5.403 5.403 4.769 0.634 RESID 64 (C): H 8.924 8.924 8.401 0.523 RESID 65 (P): HA 4.375 4.375 4.670 -0.295 RESID 66 (R): N 123.580 123.580 116.614 6.966 RESID 66 (R): HA 4.362 4.362 4.743 -0.381 RESID 66 (R): H 8.203 8.203 8.058 0.145 RESID 67 (Y): N 128.872 128.872 123.993 4.879 RESID 67 (Y): HA 4.459 4.459 4.586 -0.127 RESID 67 (Y): H 8.650 8.650 8.811 -0.161 N HA C CA CB H RESID 3 (E): 8.980 0.005 ----- ----- ----- 0.168 RESID 4 (C): 1.324 0.211 ----- ----- ----- -0.118 RESID 5 (D): -1.085 0.009 ----- ----- ----- -0.366 RESID 6 (C): 3.495 0.009 ----- ----- ----- -0.587 RESID 7 (S): 7.206 -0.377 ----- ----- ----- 1.316 RESID 8 (S): 2.248 0.261 ----- ----- ----- -0.190 RESID 9 (P): ----- 0.066 ----- ----- ----- ----- RESID 10 (E): 2.211 -0.254 ----- ----- ----- 0.147 RESID 11 (N): 5.443 -0.288 ----- ----- ----- -0.643 RESID 12 (P): ----- 0.205 ----- ----- ----- ----- RESID 13 (C): 5.079 0.368 ----- ----- ----- 0.419 RESID 14 (C): 0.651 -0.041 ----- ----- ----- -0.054 RESID 15 (D): -0.805 -0.046 ----- ----- ----- -0.350 RESID 16 (A): 6.125 0.120 ----- ----- ----- 0.490 RESID 17 (A): -12.518 0.236 ----- ----- ----- 0.634 RESID 18 (T): -3.441 0.214 ----- ----- ----- -0.255 RESID 19 (C): 6.399 0.529 ----- ----- ----- 0.558 RESID 20 (K): 4.418 0.220 ----- ----- ----- 0.588 RESID 21 (L): 3.425 -0.672 ----- ----- ----- 0.487 RESID 22 (R): 2.768 0.060 ----- ----- ----- 0.343 RESID 23 (P): ----- -0.090 ----- ----- ----- ----- RESID 24 (G): 10.481 ----- ----- ----- ----- 0.354 RESID 25 (A): 5.113 0.143 ----- ----- ----- -0.127 RESID 26 (Q): 4.391 -0.179 ----- ----- ----- 0.243 RESID 27 (C): 0.968 -0.266 ----- ----- ----- 0.039 RESID 28 (G): -1.401 ----- ----- ----- ----- 0.426 RESID 29 (E): 2.106 0.230 ----- ----- ----- 0.048 RESID 30 (G): 2.630 ----- ----- ----- ----- -0.046 RESID 31 (L): 2.541 0.245 ----- ----- ----- 0.128 RESID 32 (C): 2.460 0.476 ----- ----- ----- 0.327 RESID 33 (C): 4.488 -0.065 ----- ----- ----- -0.884 RESID 34 (E): 6.485 0.176 ----- ----- ----- 1.110 RESID 35 (Q): 6.472 0.037 ----- ----- ----- 0.302 RESID 36 (C): -0.804 0.523 ----- ----- ----- -0.047 RESID 37 (K): 6.468 0.008 ----- ----- ----- 0.727 RESID 38 (F): 4.885 0.314 ----- ----- ----- 0.102 RESID 39 (S): 9.838 -0.381 ----- ----- ----- 0.666 RESID 40 (R): 1.795 0.007 ----- ----- ----- -0.361 RESID 41 (A): 5.698 -0.807 ----- ----- ----- 0.368 RESID 42 (G): 2.587 ----- ----- ----- ----- -0.582 RESID 43 (K): 5.742 -0.295 ----- ----- ----- 0.114 RESID 44 (I): 1.110 0.077 ----- ----- ----- 0.091 RESID 45 (C): -0.134 0.374 ----- ----- ----- -0.091 RESID 46 (R): 0.654 -0.187 ----- ----- ----- -0.119 RESID 47 (I): 0.399 -0.134 ----- ----- ----- -0.250 RESID 48 (P): ----- -0.180 ----- ----- ----- ----- RESID 49 (R): -6.602 0.090 ----- ----- ----- -0.330 RESID 50 (L): 2.041 -0.732 ----- ----- ----- 0.558 RESID 51 (D): -3.089 -0.285 ----- ----- ----- 0.212 RESID 52 (M): -0.876 0.013 ----- ----- ----- -0.291 RESID 53 (P): ----- -0.132 ----- ----- ----- ----- RESID 54 (D): -2.039 -0.081 ----- ----- ----- -0.148 RESID 55 (D): -2.834 -0.068 ----- ----- ----- -0.469 RESID 56 (R): -3.242 0.132 ----- ----- ----- -0.222 RESID 57 (C): -0.756 0.179 ----- ----- ----- 0.276 RESID 58 (T): 1.749 0.328 ----- ----- ----- 1.528 RESID 59 (G): 6.738 ----- ----- ----- ----- 0.237 RESID 60 (Q): -0.958 0.108 ----- ----- ----- 0.301 RESID 61 (S): -1.460 -0.349 ----- ----- ----- -0.822 RESID 62 (A): -0.040 -0.349 ----- ----- ----- 0.356 RESID 63 (D): 3.736 0.006 ----- ----- ----- 0.269 RESID 64 (C): 5.110 0.634 ----- ----- ----- 0.523 RESID 65 (P): ----- -0.295 ----- ----- ----- ----- RESID 66 (R): 6.966 -0.381 ----- ----- ----- 0.145 RESID 67 (Y): 4.879 -0.127 ----- ----- ----- -0.161 DATA CS_STAT_INFO N RMS: 4.615 ppm Count: 60 Average Difference: -2.311 +/- 4.028 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 70 Average Difference: -0.035 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 60 Average Difference: -0.120 +/- 0.466 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.701 3.584 RESID 2 (K): H 8.331 8.331 8.450 -0.119 RESID 3 (E): N 125.356 125.356 115.763 9.593 RESID 3 (E): HA 4.322 4.322 4.402 -0.080 RESID 3 (E): H 8.659 8.659 7.976 0.683 RESID 4 (C): N 123.773 123.773 119.103 4.670 RESID 4 (C): HA 4.975 4.975 5.054 -0.079 RESID 4 (C): H 8.116 8.116 8.078 0.038 RESID 5 (D): N 123.756 123.756 125.971 -2.215 RESID 5 (D): HA 4.817 4.817 4.775 0.042 RESID 5 (D): H 8.776 8.776 8.469 0.307 RESID 6 (C): N 116.724 116.724 115.381 1.343 RESID 6 (C): HA 4.931 4.931 4.979 -0.048 RESID 6 (C): H 6.975 6.975 7.335 -0.360 RESID 7 (S): N 123.545 123.545 115.349 8.196 RESID 7 (S): HA 4.226 4.226 4.530 -0.304 RESID 7 (S): H 9.659 9.659 8.426 1.233 RESID 8 (S): N 119.712 119.712 119.058 0.654 RESID 8 (S): HA 5.137 5.137 4.832 0.305 RESID 8 (S): H 7.862 7.862 7.748 0.114 RESID 9 (P): HA 4.559 4.559 4.548 0.011 RESID 10 (E): N 120.855 120.855 118.167 2.688 RESID 10 (E): HA 4.294 4.294 4.412 -0.117 RESID 10 (E): H 8.244 8.244 8.286 -0.042 RESID 11 (N): N 124.776 124.776 119.114 5.662 RESID 11 (N): HA 4.794 4.794 4.616 0.178 RESID 11 (N): H 7.260 7.260 8.352 -1.092 RESID 12 (P): HA 4.704 4.704 4.527 0.177 RESID 13 (C): N 121.945 121.945 116.516 5.429 RESID 13 (C): HA 4.648 4.648 4.225 0.423 RESID 13 (C): H 8.931 8.931 7.900 1.031 RESID 14 (C): N 116.460 116.460 118.140 -1.680 RESID 14 (C): HA 5.056 5.056 4.846 0.210 RESID 14 (C): H 7.543 7.543 7.918 -0.375 RESID 15 (D): N 125.197 125.197 126.888 -1.691 RESID 15 (D): HA 4.570 4.570 4.421 0.149 RESID 15 (D): H 8.212 8.212 8.560 -0.348 RESID 16 (A): N 135.341 135.341 126.824 8.517 RESID 16 (A): HA 4.148 4.148 4.112 0.036 RESID 16 (A): H 8.996 8.996 8.399 0.597 RESID 17 (A): N 109.481 109.481 122.080 -12.599 RESID 17 (A): HA 4.361 4.361 4.105 0.256 RESID 17 (A): H 8.669 8.669 8.257 0.412 RESID 18 (T): N 109.481 109.481 110.979 -1.498 RESID 18 (T): HA 4.445 4.445 4.421 0.024 RESID 18 (T): H 7.743 7.743 7.924 -0.181 RESID 19 (C): N 123.176 123.176 117.078 6.098 RESID 19 (C): HA 4.642 4.642 4.113 0.529 RESID 19 (C): H 8.601 8.601 7.773 0.828 RESID 20 (K): N 122.525 122.525 117.011 5.514 RESID 20 (K): HA 4.945 4.945 4.673 0.272 RESID 20 (K): H 7.964 7.964 7.360 0.604 RESID 21 (L): N 124.582 124.582 121.870 2.712 RESID 21 (L): HA 4.285 4.285 4.452 -0.167 RESID 21 (L): H 9.211 9.211 8.726 0.485 RESID 22 (R): N 126.604 126.604 125.340 1.264 RESID 22 (R): HA 4.448 4.448 4.387 0.061 RESID 22 (R): H 8.490 8.490 8.356 0.134 RESID 23 (P): HA 4.389 4.389 4.497 -0.108 RESID 24 (G): N 117.708 117.708 106.788 10.920 RESID 24 (G): H 8.830 8.830 8.496 0.334 RESID 25 (A): N 127.553 127.553 122.659 4.894 RESID 25 (A): HA 4.540 4.540 4.463 0.077 RESID 25 (A): H 7.942 7.942 8.199 -0.257 RESID 26 (Q): N 122.086 122.086 117.607 4.479 RESID 26 (Q): HA 4.113 4.113 4.322 -0.209 RESID 26 (Q): H 8.827 8.827 8.532 0.295 RESID 27 (C): N 117.409 117.409 117.806 -0.397 RESID 27 (C): HA 4.555 4.555 5.175 -0.620 RESID 27 (C): H 7.805 7.805 7.493 0.312 RESID 28 (G): N 109.041 109.041 111.797 -2.756 RESID 28 (G): H 9.163 9.163 8.719 0.444 RESID 29 (E): N 122.174 122.174 119.057 3.117 RESID 29 (E): HA 4.782 4.782 4.603 0.179 RESID 29 (E): H 7.844 7.844 7.632 0.212 RESID 30 (G): N 112.663 112.663 108.445 4.218 RESID 30 (G): H 8.391 8.391 8.246 0.145 RESID 31 (L): N 125.039 125.039 119.879 5.160 RESID 31 (L): HA 4.354 4.354 4.275 0.079 RESID 31 (L): H 8.960 8.960 8.790 0.170 RESID 32 (C): N 119.167 119.167 116.420 2.747 RESID 32 (C): HA 5.108 5.108 4.624 0.484 RESID 32 (C): H 8.467 8.467 7.877 0.590 RESID 33 (C): N 125.303 125.303 121.326 3.977 RESID 33 (C): HA 5.291 5.291 5.211 0.080 RESID 33 (C): H 7.365 7.365 8.262 -0.897 RESID 34 (E): N 132.652 132.652 124.606 8.046 RESID 34 (E): HA 4.682 4.682 4.612 0.070 RESID 34 (E): H 9.742 9.742 8.722 1.020 RESID 35 (Q): N 129.593 129.593 124.072 5.521 RESID 35 (Q): HA 3.999 3.999 3.948 0.051 RESID 35 (Q): H 9.453 9.453 9.076 0.377 RESID 36 (C): N 109.569 109.569 111.912 -2.343 RESID 36 (C): HA 4.801 4.801 4.219 0.582 RESID 36 (C): H 8.492 8.492 8.563 -0.071 RESID 37 (K): N 125.110 125.110 117.687 7.423 RESID 37 (K): HA 4.703 4.703 4.331 0.372 RESID 37 (K): H 8.024 8.024 7.764 0.260 RESID 38 (F): N 123.897 123.897 119.044 4.853 RESID 38 (F): HA 5.141 5.141 5.028 0.113 RESID 38 (F): H 8.276 8.276 8.127 0.149 RESID 39 (S): N 125.655 125.655 122.096 3.559 RESID 39 (S): HA 4.274 4.274 4.250 0.024 RESID 39 (S): H 9.044 9.044 8.511 0.533 RESID 40 (R): N 125.848 125.848 118.950 6.898 RESID 40 (R): HA 4.101 4.101 4.586 -0.485 RESID 40 (R): H 8.573 8.573 8.326 0.247 RESID 41 (A): N 127.729 127.729 122.480 5.249 RESID 41 (A): HA 3.724 3.724 4.391 -0.667 RESID 41 (A): H 8.501 8.501 8.374 0.127 RESID 42 (G): N 114.579 114.579 111.159 3.420 RESID 42 (G): H 8.619 8.619 8.993 -0.374 RESID 43 (K): N 126.780 126.780 120.408 6.372 RESID 43 (K): HA 4.149 4.149 4.386 -0.237 RESID 43 (K): H 7.535 7.535 7.425 0.110 RESID 44 (I): N 128.670 128.670 127.639 1.031 RESID 44 (I): HA 4.225 4.225 4.130 0.095 RESID 44 (I): H 8.700 8.700 8.719 -0.019 RESID 45 (C): N 122.700 122.700 122.885 -0.185 RESID 45 (C): HA 5.069 5.069 4.728 0.341 RESID 45 (C): H 9.130 9.130 9.030 0.100 RESID 46 (R): N 120.710 120.710 120.512 0.198 RESID 46 (R): HA 4.443 4.443 4.627 -0.184 RESID 46 (R): H 7.630 7.630 7.755 -0.125 RESID 47 (I): N 124.200 124.200 123.127 1.073 RESID 47 (I): HA 4.465 4.465 4.493 -0.028 RESID 47 (I): H 8.240 8.240 8.533 -0.293 RESID 48 (P): HA 4.405 4.405 4.538 -0.133 RESID 49 (R): N 118.730 118.730 125.303 -6.573 RESID 49 (R): HA 4.381 4.381 4.288 0.093 RESID 49 (R): H 8.410 8.410 8.710 -0.300 RESID 50 (L): N 120.220 120.220 118.463 1.757 RESID 50 (L): HA 4.112 4.112 4.812 -0.700 RESID 50 (L): H 8.270 8.270 7.746 0.524 RESID 51 (D): N 116.240 116.240 119.370 -3.130 RESID 51 (D): HA 4.440 4.440 4.850 -0.410 RESID 51 (D): H 8.580 8.580 8.441 0.139 RESID 52 (M): N 118.970 118.970 119.457 -0.487 RESID 52 (M): HA 4.902 4.902 4.860 0.042 RESID 52 (M): H 7.680 7.680 7.907 -0.227 RESID 53 (P): HA 4.420 4.420 4.549 -0.129 RESID 54 (D): N 118.730 118.730 120.287 -1.557 RESID 54 (D): HA 4.538 4.538 4.549 -0.011 RESID 54 (D): H 8.110 8.110 8.322 -0.212 RESID 55 (D): N 120.960 120.960 122.900 -1.940 RESID 55 (D): HA 4.936 4.936 4.911 0.025 RESID 55 (D): H 8.420 8.420 8.943 -0.523 RESID 56 (R): N 118.970 118.970 121.161 -2.191 RESID 56 (R): HA 5.270 5.270 5.141 0.129 RESID 56 (R): H 8.270 8.270 8.422 -0.152 RESID 57 (C): N 119.220 119.220 118.220 1.000 RESID 57 (C): HA 4.803 4.803 4.670 0.133 RESID 57 (C): H 9.260 9.260 8.968 0.292 RESID 58 (T): N 117.445 117.445 112.853 4.592 RESID 58 (T): HA 4.442 4.442 4.178 0.264 RESID 58 (T): H 10.180 10.180 8.907 1.273 RESID 59 (G): N 115.880 115.880 109.628 6.252 RESID 59 (G): H 8.546 8.546 8.361 0.185 RESID 60 (Q): N 119.027 119.027 119.757 -0.730 RESID 60 (Q): HA 4.298 4.298 4.190 0.108 RESID 60 (Q): H 7.986 7.986 7.793 0.193 RESID 61 (S): N 114.913 114.913 115.854 -0.941 RESID 61 (S): HA 3.880 3.880 4.167 -0.287 RESID 61 (S): H 6.630 6.630 7.393 -0.763 RESID 62 (A): N 129.628 129.628 127.376 2.252 RESID 62 (A): HA 4.435 4.435 4.725 -0.290 RESID 62 (A): H 9.027 9.027 8.445 0.582 RESID 63 (D): N 121.506 121.506 116.718 4.788 RESID 63 (D): HA 4.895 4.895 4.645 0.250 RESID 63 (D): H 8.080 8.080 8.165 -0.085 RESID 64 (C): N 125.936 125.936 119.576 6.360 RESID 64 (C): HA 5.403 5.403 4.792 0.611 RESID 64 (C): H 8.924 8.924 8.493 0.431 RESID 65 (P): HA 4.375 4.375 4.573 -0.198 RESID 66 (R): N 123.580 123.580 120.971 2.609 RESID 66 (R): HA 4.362 4.362 4.563 -0.201 RESID 66 (R): H 8.203 8.203 8.243 -0.040 RESID 67 (Y): N 128.872 128.872 120.816 8.056 RESID 67 (Y): HA 4.459 4.459 4.805 -0.346 RESID 67 (Y): H 8.650 8.650 8.121 0.529 N HA C CA CB H RESID 3 (E): 9.593 -0.080 ----- ----- ----- 0.683 RESID 4 (C): 4.670 -0.079 ----- ----- ----- 0.038 RESID 5 (D): -2.215 0.042 ----- ----- ----- 0.307 RESID 6 (C): 1.343 -0.048 ----- ----- ----- -0.360 RESID 7 (S): 8.196 -0.304 ----- ----- ----- 1.233 RESID 8 (S): 0.654 0.305 ----- ----- ----- 0.114 RESID 9 (P): ----- 0.011 ----- ----- ----- ----- RESID 10 (E): 2.688 -0.117 ----- ----- ----- -0.042 RESID 11 (N): 5.662 0.178 ----- ----- ----- -1.092 RESID 12 (P): ----- 0.177 ----- ----- ----- ----- RESID 13 (C): 5.429 0.423 ----- ----- ----- 1.031 RESID 14 (C): -1.680 0.210 ----- ----- ----- -0.375 RESID 15 (D): -1.691 0.149 ----- ----- ----- -0.348 RESID 16 (A): 8.517 0.036 ----- ----- ----- 0.597 RESID 17 (A): -12.599 0.256 ----- ----- ----- 0.412 RESID 18 (T): -1.498 0.024 ----- ----- ----- -0.181 RESID 19 (C): 6.098 0.529 ----- ----- ----- 0.828 RESID 20 (K): 5.514 0.272 ----- ----- ----- 0.604 RESID 21 (L): 2.712 -0.167 ----- ----- ----- 0.485 RESID 22 (R): 1.264 0.061 ----- ----- ----- 0.134 RESID 23 (P): ----- -0.108 ----- ----- ----- ----- RESID 24 (G): 10.920 ----- ----- ----- ----- 0.334 RESID 25 (A): 4.894 0.077 ----- ----- ----- -0.257 RESID 26 (Q): 4.479 -0.209 ----- ----- ----- 0.295 RESID 27 (C): -0.397 -0.620 ----- ----- ----- 0.312 RESID 28 (G): -2.756 ----- ----- ----- ----- 0.444 RESID 29 (E): 3.117 0.179 ----- ----- ----- 0.212 RESID 30 (G): 4.218 ----- ----- ----- ----- 0.145 RESID 31 (L): 5.160 0.079 ----- ----- ----- 0.170 RESID 32 (C): 2.747 0.484 ----- ----- ----- 0.590 RESID 33 (C): 3.977 0.080 ----- ----- ----- -0.897 RESID 34 (E): 8.046 0.070 ----- ----- ----- 1.020 RESID 35 (Q): 5.521 0.051 ----- ----- ----- 0.377 RESID 36 (C): -2.343 0.582 ----- ----- ----- -0.071 RESID 37 (K): 7.423 0.372 ----- ----- ----- 0.260 RESID 38 (F): 4.853 0.113 ----- ----- ----- 0.149 RESID 39 (S): 3.559 0.024 ----- ----- ----- 0.533 RESID 40 (R): 6.898 -0.485 ----- ----- ----- 0.247 RESID 41 (A): 5.249 -0.667 ----- ----- ----- 0.127 RESID 42 (G): 3.420 ----- ----- ----- ----- -0.374 RESID 43 (K): 6.372 -0.237 ----- ----- ----- 0.110 RESID 44 (I): 1.031 0.095 ----- ----- ----- -0.019 RESID 45 (C): -0.185 0.341 ----- ----- ----- 0.100 RESID 46 (R): 0.198 -0.184 ----- ----- ----- -0.125 RESID 47 (I): 1.073 -0.028 ----- ----- ----- -0.293 RESID 48 (P): ----- -0.133 ----- ----- ----- ----- RESID 49 (R): -6.573 0.093 ----- ----- ----- -0.300 RESID 50 (L): 1.757 -0.700 ----- ----- ----- 0.524 RESID 51 (D): -3.130 -0.410 ----- ----- ----- 0.139 RESID 52 (M): -0.487 0.042 ----- ----- ----- -0.227 RESID 53 (P): ----- -0.129 ----- ----- ----- ----- RESID 54 (D): -1.557 -0.011 ----- ----- ----- -0.212 RESID 55 (D): -1.940 0.025 ----- ----- ----- -0.523 RESID 56 (R): -2.191 0.129 ----- ----- ----- -0.152 RESID 57 (C): 1.000 0.133 ----- ----- ----- 0.292 RESID 58 (T): 4.592 0.264 ----- ----- ----- 1.273 RESID 59 (G): 6.252 ----- ----- ----- ----- 0.185 RESID 60 (Q): -0.730 0.108 ----- ----- ----- 0.193 RESID 61 (S): -0.941 -0.287 ----- ----- ----- -0.763 RESID 62 (A): 2.252 -0.290 ----- ----- ----- 0.582 RESID 63 (D): 4.788 0.250 ----- ----- ----- -0.085 RESID 64 (C): 6.360 0.611 ----- ----- ----- 0.431 RESID 65 (P): ----- -0.198 ----- ----- ----- ----- RESID 66 (R): 2.609 -0.201 ----- ----- ----- -0.040 RESID 67 (Y): 8.056 -0.346 ----- ----- ----- 0.529 DATA CS_STAT_INFO N RMS: 4.875 ppm Count: 60 Average Difference: -2.564 +/- 4.181 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 70 Average Difference: -0.066 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 60 Average Difference: -0.153 +/- 0.467 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 123.478 1.807 RESID 2 (K): H 8.331 8.331 8.364 -0.033 RESID 3 (E): N 125.356 125.356 120.800 4.556 RESID 3 (E): HA 4.322 4.322 4.474 -0.152 RESID 3 (E): H 8.659 8.659 8.640 0.019 RESID 4 (C): N 123.773 123.773 117.900 5.873 RESID 4 (C): HA 4.975 4.975 4.825 0.150 RESID 4 (C): H 8.116 8.116 7.875 0.241 RESID 5 (D): N 123.756 123.756 125.393 -1.637 RESID 5 (D): HA 4.817 4.817 4.684 0.133 RESID 5 (D): H 8.776 8.776 9.126 -0.350 RESID 6 (C): N 116.724 116.724 112.882 3.842 RESID 6 (C): HA 4.931 4.931 4.952 -0.021 RESID 6 (C): H 6.975 6.975 7.447 -0.472 RESID 7 (S): N 123.545 123.545 117.101 6.444 RESID 7 (S): HA 4.226 4.226 4.745 -0.519 RESID 7 (S): H 9.659 9.659 8.793 0.866 RESID 8 (S): N 119.712 119.712 116.793 2.919 RESID 8 (S): HA 5.137 5.137 4.911 0.226 RESID 8 (S): H 7.862 7.862 7.548 0.314 RESID 9 (P): HA 4.559 4.559 4.494 0.065 RESID 10 (E): N 120.855 120.855 120.152 0.703 RESID 10 (E): HA 4.294 4.294 4.481 -0.187 RESID 10 (E): H 8.244 8.244 8.167 0.077 RESID 11 (N): N 124.776 124.776 120.297 4.479 RESID 11 (N): HA 4.794 4.794 5.021 -0.227 RESID 11 (N): H 7.260 7.260 7.686 -0.426 RESID 12 (P): HA 4.704 4.704 4.529 0.175 RESID 13 (C): N 121.945 121.945 117.097 4.848 RESID 13 (C): HA 4.648 4.648 4.216 0.432 RESID 13 (C): H 8.931 8.931 8.217 0.714 RESID 14 (C): N 116.460 116.460 117.663 -1.203 RESID 14 (C): HA 5.056 5.056 4.785 0.271 RESID 14 (C): H 7.543 7.543 7.974 -0.431 RESID 15 (D): N 125.197 125.197 127.500 -2.303 RESID 15 (D): HA 4.570 4.570 4.482 0.088 RESID 15 (D): H 8.212 8.212 8.488 -0.276 RESID 16 (A): N 135.341 135.341 127.526 7.815 RESID 16 (A): HA 4.148 4.148 4.042 0.106 RESID 16 (A): H 8.996 8.996 8.644 0.352 RESID 17 (A): N 109.481 109.481 121.709 -12.228 RESID 17 (A): HA 4.361 4.361 4.051 0.310 RESID 17 (A): H 8.669 8.669 8.408 0.261 RESID 18 (T): N 109.481 109.481 105.845 3.636 RESID 18 (T): HA 4.445 4.445 4.461 -0.016 RESID 18 (T): H 7.743 7.743 7.726 0.017 RESID 19 (C): N 123.176 123.176 117.575 5.601 RESID 19 (C): HA 4.642 4.642 4.120 0.522 RESID 19 (C): H 8.601 8.601 8.272 0.329 RESID 20 (K): N 122.525 122.525 119.049 3.476 RESID 20 (K): HA 4.945 4.945 4.689 0.256 RESID 20 (K): H 7.964 7.964 7.458 0.506 RESID 21 (L): N 124.582 124.582 123.476 1.106 RESID 21 (L): HA 4.285 4.285 4.571 -0.286 RESID 21 (L): H 9.211 9.211 8.766 0.445 RESID 22 (R): N 126.604 126.604 126.313 0.291 RESID 22 (R): HA 4.448 4.448 4.310 0.138 RESID 22 (R): H 8.490 8.490 8.100 0.390 RESID 23 (P): HA 4.389 4.389 4.463 -0.074 RESID 24 (G): N 117.708 117.708 107.242 10.466 RESID 24 (G): H 8.830 8.830 8.548 0.282 RESID 25 (A): N 127.553 127.553 125.323 2.230 RESID 25 (A): HA 4.540 4.540 4.395 0.145 RESID 25 (A): H 7.942 7.942 7.983 -0.041 RESID 26 (Q): N 122.086 122.086 118.516 3.570 RESID 26 (Q): HA 4.113 4.113 4.399 -0.286 RESID 26 (Q): H 8.827 8.827 8.749 0.078 RESID 27 (C): N 117.409 117.409 118.424 -1.015 RESID 27 (C): HA 4.555 4.555 5.281 -0.726 RESID 27 (C): H 7.805 7.805 7.360 0.445 RESID 28 (G): N 109.041 109.041 111.739 -2.698 RESID 28 (G): H 9.163 9.163 8.654 0.509 RESID 29 (E): N 122.174 122.174 118.772 3.402 RESID 29 (E): HA 4.782 4.782 4.472 0.310 RESID 29 (E): H 7.844 7.844 7.828 0.016 RESID 30 (G): N 112.663 112.663 108.344 4.319 RESID 30 (G): H 8.391 8.391 8.192 0.199 RESID 31 (L): N 125.039 125.039 120.361 4.678 RESID 31 (L): HA 4.354 4.354 4.400 -0.046 RESID 31 (L): H 8.960 8.960 8.211 0.749 RESID 32 (C): N 119.167 119.167 117.724 1.443 RESID 32 (C): HA 5.108 5.108 4.749 0.359 RESID 32 (C): H 8.467 8.467 8.072 0.395 RESID 33 (C): N 125.303 125.303 121.769 3.534 RESID 33 (C): HA 5.291 5.291 5.366 -0.075 RESID 33 (C): H 7.365 7.365 8.521 -1.156 RESID 34 (E): N 132.652 132.652 122.911 9.741 RESID 34 (E): HA 4.682 4.682 4.572 0.110 RESID 34 (E): H 9.742 9.742 8.803 0.939 RESID 35 (Q): N 129.593 129.593 122.694 6.899 RESID 35 (Q): HA 3.999 3.999 3.927 0.072 RESID 35 (Q): H 9.453 9.453 9.058 0.395 RESID 36 (C): N 109.569 109.569 111.132 -1.563 RESID 36 (C): HA 4.801 4.801 4.284 0.517 RESID 36 (C): H 8.492 8.492 8.660 -0.168 RESID 37 (K): N 125.110 125.110 118.104 7.006 RESID 37 (K): HA 4.703 4.703 4.365 0.338 RESID 37 (K): H 8.024 8.024 7.373 0.651 RESID 38 (F): N 123.897 123.897 120.183 3.714 RESID 38 (F): HA 5.141 5.141 4.989 0.152 RESID 38 (F): H 8.276 8.276 8.178 0.098 RESID 39 (S): N 125.655 125.655 120.009 5.646 RESID 39 (S): HA 4.274 4.274 4.473 -0.199 RESID 39 (S): H 9.044 9.044 8.627 0.417 RESID 40 (R): N 125.848 125.848 118.472 7.376 RESID 40 (R): HA 4.101 4.101 4.582 -0.481 RESID 40 (R): H 8.573 8.573 8.302 0.271 RESID 41 (A): N 127.729 127.729 122.917 4.812 RESID 41 (A): HA 3.724 3.724 4.412 -0.689 RESID 41 (A): H 8.501 8.501 8.272 0.229 RESID 42 (G): N 114.579 114.579 112.901 1.678 RESID 42 (G): H 8.619 8.619 9.201 -0.582 RESID 43 (K): N 126.780 126.780 120.824 5.956 RESID 43 (K): HA 4.149 4.149 4.410 -0.261 RESID 43 (K): H 7.535 7.535 7.416 0.119 RESID 44 (I): N 128.670 128.670 126.038 2.632 RESID 44 (I): HA 4.225 4.225 4.236 -0.011 RESID 44 (I): H 8.700 8.700 8.629 0.071 RESID 45 (C): N 122.700 122.700 119.515 3.185 RESID 45 (C): HA 5.069 5.069 4.811 0.258 RESID 45 (C): H 9.130 9.130 8.125 1.005 RESID 46 (R): N 120.710 120.710 121.067 -0.357 RESID 46 (R): HA 4.443 4.443 4.619 -0.176 RESID 46 (R): H 7.630 7.630 8.227 -0.597 RESID 47 (I): N 124.200 124.200 124.604 -0.404 RESID 47 (I): HA 4.465 4.465 4.476 -0.011 RESID 47 (I): H 8.240 8.240 8.529 -0.289 RESID 48 (P): HA 4.405 4.405 4.695 -0.290 RESID 49 (R): N 118.730 118.730 120.798 -2.068 RESID 49 (R): HA 4.381 4.381 4.340 0.041 RESID 49 (R): H 8.410 8.410 8.611 -0.201 RESID 50 (L): N 120.220 120.220 117.626 2.594 RESID 50 (L): HA 4.112 4.112 4.392 -0.280 RESID 50 (L): H 8.270 8.270 7.451 0.819 RESID 51 (D): N 116.240 116.240 117.685 -1.445 RESID 51 (D): HA 4.440 4.440 4.776 -0.336 RESID 51 (D): H 8.580 8.580 8.464 0.116 RESID 52 (M): N 118.970 118.970 120.680 -1.710 RESID 52 (M): HA 4.902 4.902 4.884 0.018 RESID 52 (M): H 7.680 7.680 7.789 -0.109 RESID 53 (P): HA 4.420 4.420 4.543 -0.123 RESID 54 (D): N 118.730 118.730 120.754 -2.024 RESID 54 (D): HA 4.538 4.538 4.546 -0.008 RESID 54 (D): H 8.110 8.110 8.229 -0.119 RESID 55 (D): N 120.960 120.960 122.046 -1.086 RESID 55 (D): HA 4.936 4.936 4.811 0.125 RESID 55 (D): H 8.420 8.420 8.914 -0.494 RESID 56 (R): N 118.970 118.970 117.967 1.003 RESID 56 (R): HA 5.270 5.270 5.084 0.186 RESID 56 (R): H 8.270 8.270 8.329 -0.059 RESID 57 (C): N 119.220 119.220 118.257 0.963 RESID 57 (C): HA 4.803 4.803 4.737 0.066 RESID 57 (C): H 9.260 9.260 9.048 0.212 RESID 58 (T): N 117.445 117.445 113.162 4.283 RESID 58 (T): HA 4.442 4.442 4.136 0.306 RESID 58 (T): H 10.180 10.180 9.004 1.176 RESID 59 (G): N 115.880 115.880 110.191 5.689 RESID 59 (G): H 8.546 8.546 8.391 0.155 RESID 60 (Q): N 119.027 119.027 119.363 -0.336 RESID 60 (Q): HA 4.298 4.298 3.873 0.425 RESID 60 (Q): H 7.986 7.986 7.519 0.467 RESID 61 (S): N 114.913 114.913 116.941 -2.028 RESID 61 (S): HA 3.880 3.880 4.038 -0.158 RESID 61 (S): H 6.630 6.630 7.295 -0.665 RESID 62 (A): N 129.628 129.628 129.546 0.082 RESID 62 (A): HA 4.435 4.435 4.456 -0.021 RESID 62 (A): H 9.027 9.027 8.515 0.512 RESID 63 (D): N 121.506 121.506 115.580 5.926 RESID 63 (D): HA 4.895 4.895 4.890 0.005 RESID 63 (D): H 8.080 8.080 7.765 0.315 RESID 64 (C): N 125.936 125.936 120.406 5.530 RESID 64 (C): HA 5.403 5.403 4.771 0.632 RESID 64 (C): H 8.924 8.924 8.479 0.445 RESID 65 (P): HA 4.375 4.375 4.513 -0.138 RESID 66 (R): N 123.580 123.580 116.898 6.682 RESID 66 (R): HA 4.362 4.362 5.133 -0.771 RESID 66 (R): H 8.203 8.203 7.977 0.226 RESID 67 (Y): N 128.872 128.872 119.057 9.815 RESID 67 (Y): HA 4.459 4.459 4.847 -0.388 RESID 67 (Y): H 8.650 8.650 8.532 0.118 N HA C CA CB H RESID 3 (E): 4.556 -0.152 ----- ----- ----- 0.019 RESID 4 (C): 5.873 0.150 ----- ----- ----- 0.241 RESID 5 (D): -1.637 0.133 ----- ----- ----- -0.350 RESID 6 (C): 3.842 -0.021 ----- ----- ----- -0.472 RESID 7 (S): 6.444 -0.519 ----- ----- ----- 0.866 RESID 8 (S): 2.919 0.226 ----- ----- ----- 0.314 RESID 9 (P): ----- 0.065 ----- ----- ----- ----- RESID 10 (E): 0.703 -0.187 ----- ----- ----- 0.077 RESID 11 (N): 4.479 -0.227 ----- ----- ----- -0.426 RESID 12 (P): ----- 0.175 ----- ----- ----- ----- RESID 13 (C): 4.848 0.432 ----- ----- ----- 0.714 RESID 14 (C): -1.203 0.271 ----- ----- ----- -0.431 RESID 15 (D): -2.303 0.088 ----- ----- ----- -0.276 RESID 16 (A): 7.815 0.106 ----- ----- ----- 0.352 RESID 17 (A): -12.228 0.310 ----- ----- ----- 0.261 RESID 18 (T): 3.636 -0.016 ----- ----- ----- 0.017 RESID 19 (C): 5.601 0.522 ----- ----- ----- 0.329 RESID 20 (K): 3.476 0.256 ----- ----- ----- 0.506 RESID 21 (L): 1.106 -0.286 ----- ----- ----- 0.445 RESID 22 (R): 0.291 0.138 ----- ----- ----- 0.390 RESID 23 (P): ----- -0.074 ----- ----- ----- ----- RESID 24 (G): 10.466 ----- ----- ----- ----- 0.282 RESID 25 (A): 2.230 0.145 ----- ----- ----- -0.041 RESID 26 (Q): 3.570 -0.286 ----- ----- ----- 0.078 RESID 27 (C): -1.015 -0.726 ----- ----- ----- 0.445 RESID 28 (G): -2.698 ----- ----- ----- ----- 0.509 RESID 29 (E): 3.402 0.310 ----- ----- ----- 0.016 RESID 30 (G): 4.319 ----- ----- ----- ----- 0.199 RESID 31 (L): 4.678 -0.046 ----- ----- ----- 0.749 RESID 32 (C): 1.443 0.359 ----- ----- ----- 0.395 RESID 33 (C): 3.534 -0.075 ----- ----- ----- -1.156 RESID 34 (E): 9.741 0.110 ----- ----- ----- 0.939 RESID 35 (Q): 6.899 0.072 ----- ----- ----- 0.395 RESID 36 (C): -1.563 0.517 ----- ----- ----- -0.168 RESID 37 (K): 7.006 0.338 ----- ----- ----- 0.651 RESID 38 (F): 3.714 0.152 ----- ----- ----- 0.098 RESID 39 (S): 5.646 -0.199 ----- ----- ----- 0.417 RESID 40 (R): 7.376 -0.481 ----- ----- ----- 0.271 RESID 41 (A): 4.812 -0.689 ----- ----- ----- 0.229 RESID 42 (G): 1.678 ----- ----- ----- ----- -0.582 RESID 43 (K): 5.956 -0.261 ----- ----- ----- 0.119 RESID 44 (I): 2.632 -0.011 ----- ----- ----- 0.071 RESID 45 (C): 3.185 0.258 ----- ----- ----- 1.005 RESID 46 (R): -0.357 -0.176 ----- ----- ----- -0.597 RESID 47 (I): -0.404 -0.011 ----- ----- ----- -0.289 RESID 48 (P): ----- -0.290 ----- ----- ----- ----- RESID 49 (R): -2.068 0.041 ----- ----- ----- -0.201 RESID 50 (L): 2.594 -0.280 ----- ----- ----- 0.819 RESID 51 (D): -1.445 -0.336 ----- ----- ----- 0.116 RESID 52 (M): -1.710 0.018 ----- ----- ----- -0.109 RESID 53 (P): ----- -0.123 ----- ----- ----- ----- RESID 54 (D): -2.024 -0.008 ----- ----- ----- -0.119 RESID 55 (D): -1.086 0.125 ----- ----- ----- -0.494 RESID 56 (R): 1.003 0.186 ----- ----- ----- -0.059 RESID 57 (C): 0.963 0.066 ----- ----- ----- 0.212 RESID 58 (T): 4.283 0.306 ----- ----- ----- 1.176 RESID 59 (G): 5.689 ----- ----- ----- ----- 0.155 RESID 60 (Q): -0.336 0.425 ----- ----- ----- 0.467 RESID 61 (S): -2.028 -0.158 ----- ----- ----- -0.665 RESID 62 (A): 0.082 -0.021 ----- ----- ----- 0.512 RESID 63 (D): 5.926 0.005 ----- ----- ----- 0.315 RESID 64 (C): 5.530 0.632 ----- ----- ----- 0.445 RESID 65 (P): ----- -0.138 ----- ----- ----- ----- RESID 66 (R): 6.682 -0.771 ----- ----- ----- 0.226 RESID 67 (Y): 9.815 -0.388 ----- ----- ----- 0.118 DATA CS_STAT_INFO N RMS: 4.664 ppm Count: 60 Average Difference: -2.636 +/- 3.881 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 70 Average Difference: -0.046 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 60 Average Difference: -0.158 +/- 0.443 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.693 3.592 RESID 2 (K): H 8.331 8.331 8.469 -0.138 RESID 3 (E): N 125.356 125.356 121.747 3.609 RESID 3 (E): HA 4.322 4.322 4.291 0.031 RESID 3 (E): H 8.659 8.659 8.596 0.063 RESID 4 (C): N 123.773 123.773 119.930 3.843 RESID 4 (C): HA 4.975 4.975 5.047 -0.072 RESID 4 (C): H 8.116 8.116 7.994 0.122 RESID 5 (D): N 123.756 123.756 125.583 -1.827 RESID 5 (D): HA 4.817 4.817 4.782 0.035 RESID 5 (D): H 8.776 8.776 8.660 0.116 RESID 6 (C): N 116.724 116.724 113.170 3.554 RESID 6 (C): HA 4.931 4.931 4.941 -0.010 RESID 6 (C): H 6.975 6.975 7.700 -0.725 RESID 7 (S): N 123.545 123.545 116.870 6.675 RESID 7 (S): HA 4.226 4.226 4.583 -0.357 RESID 7 (S): H 9.659 9.659 8.532 1.127 RESID 8 (S): N 119.712 119.712 116.927 2.785 RESID 8 (S): HA 5.137 5.137 4.889 0.248 RESID 8 (S): H 7.862 7.862 7.746 0.116 RESID 9 (P): HA 4.559 4.559 4.520 0.039 RESID 10 (E): N 120.855 120.855 119.739 1.116 RESID 10 (E): HA 4.294 4.294 4.425 -0.131 RESID 10 (E): H 8.244 8.244 8.267 -0.023 RESID 11 (N): N 124.776 124.776 119.325 5.451 RESID 11 (N): HA 4.794 4.794 4.973 -0.179 RESID 11 (N): H 7.260 7.260 8.084 -0.824 RESID 12 (P): HA 4.704 4.704 4.492 0.212 RESID 13 (C): N 121.945 121.945 117.000 4.945 RESID 13 (C): HA 4.648 4.648 4.263 0.385 RESID 13 (C): H 8.931 8.931 8.372 0.559 RESID 14 (C): N 116.460 116.460 118.213 -1.753 RESID 14 (C): HA 5.056 5.056 4.685 0.371 RESID 14 (C): H 7.543 7.543 8.027 -0.484 RESID 15 (D): N 125.197 125.197 125.393 -0.196 RESID 15 (D): HA 4.570 4.570 4.672 -0.102 RESID 15 (D): H 8.212 8.212 8.853 -0.641 RESID 16 (A): N 135.341 135.341 126.101 9.240 RESID 16 (A): HA 4.148 4.148 4.012 0.136 RESID 16 (A): H 8.996 8.996 8.620 0.376 RESID 17 (A): N 109.481 109.481 122.828 -13.347 RESID 17 (A): HA 4.361 4.361 4.046 0.315 RESID 17 (A): H 8.669 8.669 8.298 0.371 RESID 18 (T): N 109.481 109.481 107.047 2.434 RESID 18 (T): HA 4.445 4.445 4.282 0.163 RESID 18 (T): H 7.743 7.743 7.653 0.090 RESID 19 (C): N 123.176 123.176 121.680 1.496 RESID 19 (C): HA 4.642 4.642 4.175 0.467 RESID 19 (C): H 8.601 8.601 8.109 0.492 RESID 20 (K): N 122.525 122.525 118.061 4.464 RESID 20 (K): HA 4.945 4.945 4.605 0.340 RESID 20 (K): H 7.964 7.964 7.613 0.351 RESID 21 (L): N 124.582 124.582 123.742 0.840 RESID 21 (L): HA 4.285 4.285 4.564 -0.279 RESID 21 (L): H 9.211 9.211 8.757 0.454 RESID 22 (R): N 126.604 126.604 125.321 1.283 RESID 22 (R): HA 4.448 4.448 4.228 0.220 RESID 22 (R): H 8.490 8.490 7.965 0.525 RESID 23 (P): HA 4.389 4.389 4.508 -0.119 RESID 24 (G): N 117.708 117.708 106.466 11.242 RESID 24 (G): H 8.830 8.830 8.594 0.236 RESID 25 (A): N 127.553 127.553 123.103 4.450 RESID 25 (A): HA 4.540 4.540 4.274 0.266 RESID 25 (A): H 7.942 7.942 7.810 0.132 RESID 26 (Q): N 122.086 122.086 118.124 3.962 RESID 26 (Q): HA 4.113 4.113 4.378 -0.265 RESID 26 (Q): H 8.827 8.827 9.114 -0.287 RESID 27 (C): N 117.409 117.409 118.491 -1.082 RESID 27 (C): HA 4.555 4.555 4.995 -0.440 RESID 27 (C): H 7.805 7.805 7.921 -0.116 RESID 28 (G): N 109.041 109.041 112.612 -3.571 RESID 28 (G): H 9.163 9.163 8.983 0.180 RESID 29 (E): N 122.174 122.174 119.088 3.086 RESID 29 (E): HA 4.782 4.782 4.519 0.263 RESID 29 (E): H 7.844 7.844 7.849 -0.005 RESID 30 (G): N 112.663 112.663 109.232 3.431 RESID 30 (G): H 8.391 8.391 8.061 0.330 RESID 31 (L): N 125.039 125.039 120.950 4.089 RESID 31 (L): HA 4.354 4.354 4.129 0.225 RESID 31 (L): H 8.960 8.960 8.428 0.532 RESID 32 (C): N 119.167 119.167 119.399 -0.232 RESID 32 (C): HA 5.108 5.108 4.665 0.443 RESID 32 (C): H 8.467 8.467 8.505 -0.038 RESID 33 (C): N 125.303 125.303 121.711 3.592 RESID 33 (C): HA 5.291 5.291 5.336 -0.045 RESID 33 (C): H 7.365 7.365 8.597 -1.232 RESID 34 (E): N 132.652 132.652 123.321 9.331 RESID 34 (E): HA 4.682 4.682 4.532 0.150 RESID 34 (E): H 9.742 9.742 9.027 0.715 RESID 35 (Q): N 129.593 129.593 123.050 6.543 RESID 35 (Q): HA 3.999 3.999 3.999 -0.000 RESID 35 (Q): H 9.453 9.453 9.152 0.300 RESID 36 (C): N 109.569 109.569 112.398 -2.829 RESID 36 (C): HA 4.801 4.801 4.427 0.374 RESID 36 (C): H 8.492 8.492 8.694 -0.202 RESID 37 (K): N 125.110 125.110 118.203 6.907 RESID 37 (K): HA 4.703 4.703 4.667 0.036 RESID 37 (K): H 8.024 8.024 7.543 0.481 RESID 38 (F): N 123.897 123.897 118.501 5.396 RESID 38 (F): HA 5.141 5.141 5.251 -0.110 RESID 38 (F): H 8.276 8.276 8.284 -0.008 RESID 39 (S): N 125.655 125.655 120.132 5.523 RESID 39 (S): HA 4.274 4.274 4.335 -0.061 RESID 39 (S): H 9.044 9.044 8.438 0.606 RESID 40 (R): N 125.848 125.848 118.307 7.541 RESID 40 (R): HA 4.101 4.101 4.567 -0.466 RESID 40 (R): H 8.573 8.573 8.332 0.241 RESID 41 (A): N 127.729 127.729 122.149 5.580 RESID 41 (A): HA 3.724 3.724 4.557 -0.833 RESID 41 (A): H 8.501 8.501 8.315 0.186 RESID 42 (G): N 114.579 114.579 111.437 3.142 RESID 42 (G): H 8.619 8.619 9.071 -0.452 RESID 43 (K): N 126.780 126.780 120.830 5.950 RESID 43 (K): HA 4.149 4.149 4.250 -0.101 RESID 43 (K): H 7.535 7.535 7.431 0.104 RESID 44 (I): N 128.670 128.670 127.314 1.356 RESID 44 (I): HA 4.225 4.225 4.149 0.076 RESID 44 (I): H 8.700 8.700 8.610 0.090 RESID 45 (C): N 122.700 122.700 124.064 -1.364 RESID 45 (C): HA 5.069 5.069 4.618 0.451 RESID 45 (C): H 9.130 9.130 9.069 0.061 RESID 46 (R): N 120.710 120.710 119.520 1.190 RESID 46 (R): HA 4.443 4.443 4.630 -0.187 RESID 46 (R): H 7.630 7.630 7.742 -0.112 RESID 47 (I): N 124.200 124.200 123.386 0.814 RESID 47 (I): HA 4.465 4.465 4.550 -0.085 RESID 47 (I): H 8.240 8.240 8.544 -0.304 RESID 48 (P): HA 4.405 4.405 4.531 -0.126 RESID 49 (R): N 118.730 118.730 116.413 2.317 RESID 49 (R): HA 4.381 4.381 4.493 -0.112 RESID 49 (R): H 8.410 8.410 7.610 0.800 RESID 50 (L): N 120.220 120.220 124.503 -4.283 RESID 50 (L): HA 4.112 4.112 4.137 -0.025 RESID 50 (L): H 8.270 8.270 8.748 -0.478 RESID 51 (D): N 116.240 116.240 117.414 -1.174 RESID 51 (D): HA 4.440 4.440 4.556 -0.116 RESID 51 (D): H 8.580 8.580 8.177 0.403 RESID 52 (M): N 118.970 118.970 117.458 1.512 RESID 52 (M): HA 4.902 4.902 4.831 0.071 RESID 52 (M): H 7.680 7.680 8.085 -0.405 RESID 53 (P): HA 4.420 4.420 4.479 -0.059 RESID 54 (D): N 118.730 118.730 121.857 -3.127 RESID 54 (D): HA 4.538 4.538 4.634 -0.096 RESID 54 (D): H 8.110 8.110 8.222 -0.112 RESID 55 (D): N 120.960 120.960 121.452 -0.492 RESID 55 (D): HA 4.936 4.936 4.845 0.091 RESID 55 (D): H 8.420 8.420 8.770 -0.350 RESID 56 (R): N 118.970 118.970 122.058 -3.088 RESID 56 (R): HA 5.270 5.270 5.242 0.028 RESID 56 (R): H 8.270 8.270 8.326 -0.056 RESID 57 (C): N 119.220 119.220 120.650 -1.430 RESID 57 (C): HA 4.803 4.803 4.556 0.247 RESID 57 (C): H 9.260 9.260 9.061 0.199 RESID 58 (T): N 117.445 117.445 113.929 3.516 RESID 58 (T): HA 4.442 4.442 4.101 0.341 RESID 58 (T): H 10.180 10.180 8.482 1.698 RESID 59 (G): N 115.880 115.880 110.566 5.314 RESID 59 (G): H 8.546 8.546 8.426 0.120 RESID 60 (Q): N 119.027 119.027 120.626 -1.599 RESID 60 (Q): HA 4.298 4.298 4.564 -0.266 RESID 60 (Q): H 7.986 7.986 7.823 0.163 RESID 61 (S): N 114.913 114.913 114.711 0.202 RESID 61 (S): HA 3.880 3.880 4.261 -0.381 RESID 61 (S): H 6.630 6.630 7.495 -0.865 RESID 62 (A): N 129.628 129.628 124.890 4.738 RESID 62 (A): HA 4.435 4.435 4.246 0.189 RESID 62 (A): H 9.027 9.027 8.105 0.922 RESID 63 (D): N 121.506 121.506 115.352 6.154 RESID 63 (D): HA 4.895 4.895 4.670 0.225 RESID 63 (D): H 8.080 8.080 7.745 0.335 RESID 64 (C): N 125.936 125.936 120.624 5.312 RESID 64 (C): HA 5.403 5.403 4.650 0.753 RESID 64 (C): H 8.924 8.924 8.364 0.560 RESID 65 (P): HA 4.375 4.375 4.498 -0.123 RESID 66 (R): N 123.580 123.580 118.313 5.267 RESID 66 (R): HA 4.362 4.362 4.795 -0.433 RESID 66 (R): H 8.203 8.203 7.761 0.442 RESID 67 (Y): N 128.872 128.872 119.545 9.327 RESID 67 (Y): HA 4.459 4.459 4.743 -0.284 RESID 67 (Y): H 8.650 8.650 8.535 0.115 N HA C CA CB H RESID 3 (E): 3.609 0.031 ----- ----- ----- 0.063 RESID 4 (C): 3.843 -0.072 ----- ----- ----- 0.122 RESID 5 (D): -1.827 0.035 ----- ----- ----- 0.116 RESID 6 (C): 3.554 -0.010 ----- ----- ----- -0.725 RESID 7 (S): 6.675 -0.357 ----- ----- ----- 1.127 RESID 8 (S): 2.785 0.248 ----- ----- ----- 0.116 RESID 9 (P): ----- 0.039 ----- ----- ----- ----- RESID 10 (E): 1.116 -0.131 ----- ----- ----- -0.023 RESID 11 (N): 5.451 -0.179 ----- ----- ----- -0.824 RESID 12 (P): ----- 0.212 ----- ----- ----- ----- RESID 13 (C): 4.945 0.385 ----- ----- ----- 0.559 RESID 14 (C): -1.753 0.371 ----- ----- ----- -0.484 RESID 15 (D): -0.196 -0.102 ----- ----- ----- -0.641 RESID 16 (A): 9.240 0.136 ----- ----- ----- 0.376 RESID 17 (A): -13.347 0.315 ----- ----- ----- 0.371 RESID 18 (T): 2.434 0.163 ----- ----- ----- 0.090 RESID 19 (C): 1.496 0.467 ----- ----- ----- 0.492 RESID 20 (K): 4.464 0.340 ----- ----- ----- 0.351 RESID 21 (L): 0.840 -0.279 ----- ----- ----- 0.454 RESID 22 (R): 1.283 0.220 ----- ----- ----- 0.525 RESID 23 (P): ----- -0.119 ----- ----- ----- ----- RESID 24 (G): 11.242 ----- ----- ----- ----- 0.236 RESID 25 (A): 4.450 0.266 ----- ----- ----- 0.132 RESID 26 (Q): 3.962 -0.265 ----- ----- ----- -0.287 RESID 27 (C): -1.082 -0.440 ----- ----- ----- -0.116 RESID 28 (G): -3.571 ----- ----- ----- ----- 0.180 RESID 29 (E): 3.086 0.263 ----- ----- ----- -0.005 RESID 30 (G): 3.431 ----- ----- ----- ----- 0.330 RESID 31 (L): 4.089 0.225 ----- ----- ----- 0.532 RESID 32 (C): -0.232 0.443 ----- ----- ----- -0.038 RESID 33 (C): 3.592 -0.045 ----- ----- ----- -1.232 RESID 34 (E): 9.331 0.150 ----- ----- ----- 0.715 RESID 35 (Q): 6.543 -0.000 ----- ----- ----- 0.300 RESID 36 (C): -2.829 0.374 ----- ----- ----- -0.202 RESID 37 (K): 6.907 0.036 ----- ----- ----- 0.481 RESID 38 (F): 5.396 -0.110 ----- ----- ----- -0.008 RESID 39 (S): 5.523 -0.061 ----- ----- ----- 0.606 RESID 40 (R): 7.541 -0.466 ----- ----- ----- 0.241 RESID 41 (A): 5.580 -0.833 ----- ----- ----- 0.186 RESID 42 (G): 3.142 ----- ----- ----- ----- -0.452 RESID 43 (K): 5.950 -0.101 ----- ----- ----- 0.104 RESID 44 (I): 1.356 0.076 ----- ----- ----- 0.090 RESID 45 (C): -1.364 0.451 ----- ----- ----- 0.061 RESID 46 (R): 1.190 -0.187 ----- ----- ----- -0.112 RESID 47 (I): 0.814 -0.085 ----- ----- ----- -0.304 RESID 48 (P): ----- -0.126 ----- ----- ----- ----- RESID 49 (R): 2.317 -0.112 ----- ----- ----- 0.800 RESID 50 (L): -4.283 -0.025 ----- ----- ----- -0.478 RESID 51 (D): -1.174 -0.116 ----- ----- ----- 0.403 RESID 52 (M): 1.512 0.071 ----- ----- ----- -0.405 RESID 53 (P): ----- -0.059 ----- ----- ----- ----- RESID 54 (D): -3.127 -0.096 ----- ----- ----- -0.112 RESID 55 (D): -0.492 0.091 ----- ----- ----- -0.350 RESID 56 (R): -3.088 0.028 ----- ----- ----- -0.056 RESID 57 (C): -1.430 0.247 ----- ----- ----- 0.199 RESID 58 (T): 3.516 0.341 ----- ----- ----- 1.698 RESID 59 (G): 5.314 ----- ----- ----- ----- 0.120 RESID 60 (Q): -1.599 -0.266 ----- ----- ----- 0.163 RESID 61 (S): 0.202 -0.381 ----- ----- ----- -0.865 RESID 62 (A): 4.738 0.189 ----- ----- ----- 0.922 RESID 63 (D): 6.154 0.225 ----- ----- ----- 0.335 RESID 64 (C): 5.312 0.753 ----- ----- ----- 0.560 RESID 65 (P): ----- -0.123 ----- ----- ----- ----- RESID 66 (R): 5.267 -0.433 ----- ----- ----- 0.442 RESID 67 (Y): 9.327 -0.284 ----- ----- ----- 0.115 DATA CS_STAT_INFO N RMS: 4.775 ppm Count: 60 Average Difference: -2.512 +/- 4.095 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 70 Average Difference: -0.070 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 60 Average Difference: -0.114 +/- 0.490 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.285 4.000 RESID 2 (K): H 8.331 8.331 8.434 -0.103 RESID 3 (E): N 125.356 125.356 119.721 5.635 RESID 3 (E): HA 4.322 4.322 4.340 -0.018 RESID 3 (E): H 8.659 8.659 8.302 0.357 RESID 4 (C): N 123.773 123.773 118.200 5.573 RESID 4 (C): HA 4.975 4.975 4.796 0.179 RESID 4 (C): H 8.116 8.116 7.609 0.507 RESID 5 (D): N 123.756 123.756 123.803 -0.047 RESID 5 (D): HA 4.817 4.817 4.868 -0.051 RESID 5 (D): H 8.776 8.776 9.156 -0.380 RESID 6 (C): N 116.724 116.724 116.843 -0.119 RESID 6 (C): HA 4.931 4.931 4.705 0.226 RESID 6 (C): H 6.975 6.975 7.498 -0.523 RESID 7 (S): N 123.545 123.545 116.549 6.996 RESID 7 (S): HA 4.226 4.226 4.531 -0.305 RESID 7 (S): H 9.659 9.659 8.560 1.099 RESID 8 (S): N 119.712 119.712 118.223 1.489 RESID 8 (S): HA 5.137 5.137 4.911 0.226 RESID 8 (S): H 7.862 7.862 7.695 0.167 RESID 9 (P): HA 4.559 4.559 4.502 0.057 RESID 10 (E): N 120.855 120.855 115.706 5.149 RESID 10 (E): HA 4.294 4.294 4.421 -0.127 RESID 10 (E): H 8.244 8.244 7.898 0.346 RESID 11 (N): N 124.776 124.776 121.266 3.510 RESID 11 (N): HA 4.794 4.794 4.684 0.110 RESID 11 (N): H 7.260 7.260 7.554 -0.294 RESID 12 (P): HA 4.704 4.704 4.539 0.165 RESID 13 (C): N 121.945 121.945 117.027 4.918 RESID 13 (C): HA 4.648 4.648 4.507 0.141 RESID 13 (C): H 8.931 8.931 7.845 1.086 RESID 14 (C): N 116.460 116.460 120.179 -3.719 RESID 14 (C): HA 5.056 5.056 4.469 0.587 RESID 14 (C): H 7.543 7.543 8.479 -0.936 RESID 15 (D): N 125.197 125.197 127.156 -1.959 RESID 15 (D): HA 4.570 4.570 4.502 0.068 RESID 15 (D): H 8.212 8.212 8.940 -0.728 RESID 16 (A): N 135.341 135.341 130.129 5.212 RESID 16 (A): HA 4.148 4.148 3.998 0.150 RESID 16 (A): H 8.996 8.996 8.558 0.438 RESID 17 (A): N 109.481 109.481 121.023 -11.542 RESID 17 (A): HA 4.361 4.361 4.144 0.217 RESID 17 (A): H 8.669 8.669 8.222 0.447 RESID 18 (T): N 109.481 109.481 111.151 -1.670 RESID 18 (T): HA 4.445 4.445 4.346 0.099 RESID 18 (T): H 7.743 7.743 7.787 -0.044 RESID 19 (C): N 123.176 123.176 120.010 3.166 RESID 19 (C): HA 4.642 4.642 4.082 0.560 RESID 19 (C): H 8.601 8.601 8.811 -0.210 RESID 20 (K): N 122.525 122.525 117.257 5.268 RESID 20 (K): HA 4.945 4.945 4.805 0.140 RESID 20 (K): H 7.964 7.964 7.522 0.442 RESID 21 (L): N 124.582 124.582 123.491 1.091 RESID 21 (L): HA 4.285 4.285 4.522 -0.237 RESID 21 (L): H 9.211 9.211 8.887 0.324 RESID 22 (R): N 126.604 126.604 126.051 0.553 RESID 22 (R): HA 4.448 4.448 4.253 0.195 RESID 22 (R): H 8.490 8.490 8.112 0.378 RESID 23 (P): HA 4.389 4.389 4.497 -0.108 RESID 24 (G): N 117.708 117.708 107.381 10.327 RESID 24 (G): H 8.830 8.830 8.493 0.337 RESID 25 (A): N 127.553 127.553 126.516 1.037 RESID 25 (A): HA 4.540 4.540 4.527 0.013 RESID 25 (A): H 7.942 7.942 7.919 0.023 RESID 26 (Q): N 122.086 122.086 118.606 3.480 RESID 26 (Q): HA 4.113 4.113 4.410 -0.297 RESID 26 (Q): H 8.827 8.827 8.811 0.016 RESID 27 (C): N 117.409 117.409 112.061 5.348 RESID 27 (C): HA 4.555 4.555 5.177 -0.622 RESID 27 (C): H 7.805 7.805 7.194 0.611 RESID 28 (G): N 109.041 109.041 107.392 1.649 RESID 28 (G): H 9.163 9.163 9.858 -0.695 RESID 29 (E): N 122.174 122.174 120.084 2.090 RESID 29 (E): HA 4.782 4.782 4.615 0.167 RESID 29 (E): H 7.844 7.844 7.617 0.227 RESID 30 (G): N 112.663 112.663 108.575 4.088 RESID 30 (G): H 8.391 8.391 8.259 0.132 RESID 31 (L): N 125.039 125.039 120.513 4.526 RESID 31 (L): HA 4.354 4.354 4.616 -0.262 RESID 31 (L): H 8.960 8.960 8.224 0.736 RESID 32 (C): N 119.167 119.167 116.288 2.879 RESID 32 (C): HA 5.108 5.108 4.727 0.381 RESID 32 (C): H 8.467 8.467 8.249 0.218 RESID 33 (C): N 125.303 125.303 122.141 3.162 RESID 33 (C): HA 5.291 5.291 5.299 -0.008 RESID 33 (C): H 7.365 7.365 8.573 -1.208 RESID 34 (E): N 132.652 132.652 125.341 7.311 RESID 34 (E): HA 4.682 4.682 4.688 -0.006 RESID 34 (E): H 9.742 9.742 9.025 0.717 RESID 35 (Q): N 129.593 129.593 119.460 10.133 RESID 35 (Q): HA 3.999 3.999 3.992 0.007 RESID 35 (Q): H 9.453 9.453 9.090 0.363 RESID 36 (C): N 109.569 109.569 111.460 -1.891 RESID 36 (C): HA 4.801 4.801 4.295 0.506 RESID 36 (C): H 8.492 8.492 8.403 0.089 RESID 37 (K): N 125.110 125.110 117.135 7.975 RESID 37 (K): HA 4.703 4.703 4.237 0.466 RESID 37 (K): H 8.024 8.024 7.621 0.403 RESID 38 (F): N 123.897 123.897 117.457 6.440 RESID 38 (F): HA 5.141 5.141 4.991 0.150 RESID 38 (F): H 8.276 8.276 8.024 0.252 RESID 39 (S): N 125.655 125.655 118.487 7.168 RESID 39 (S): HA 4.274 4.274 4.443 -0.169 RESID 39 (S): H 9.044 9.044 8.514 0.530 RESID 40 (R): N 125.848 125.848 118.322 7.526 RESID 40 (R): HA 4.101 4.101 4.553 -0.452 RESID 40 (R): H 8.573 8.573 8.027 0.546 RESID 41 (A): N 127.729 127.729 122.104 5.625 RESID 41 (A): HA 3.724 3.724 4.539 -0.815 RESID 41 (A): H 8.501 8.501 8.255 0.246 RESID 42 (G): N 114.579 114.579 110.919 3.660 RESID 42 (G): H 8.619 8.619 8.817 -0.198 RESID 43 (K): N 126.780 126.780 120.315 6.465 RESID 43 (K): HA 4.149 4.149 4.470 -0.321 RESID 43 (K): H 7.535 7.535 7.393 0.142 RESID 44 (I): N 128.670 128.670 127.539 1.131 RESID 44 (I): HA 4.225 4.225 4.044 0.181 RESID 44 (I): H 8.700 8.700 8.753 -0.053 RESID 45 (C): N 122.700 122.700 122.421 0.279 RESID 45 (C): HA 5.069 5.069 4.720 0.349 RESID 45 (C): H 9.130 9.130 9.274 -0.144 RESID 46 (R): N 120.710 120.710 119.651 1.059 RESID 46 (R): HA 4.443 4.443 4.587 -0.144 RESID 46 (R): H 7.630 7.630 7.713 -0.083 RESID 47 (I): N 124.200 124.200 124.486 -0.286 RESID 47 (I): HA 4.465 4.465 4.602 -0.137 RESID 47 (I): H 8.240 8.240 8.574 -0.334 RESID 48 (P): HA 4.405 4.405 4.674 -0.269 RESID 49 (R): N 118.730 118.730 122.409 -3.679 RESID 49 (R): HA 4.381 4.381 4.164 0.217 RESID 49 (R): H 8.410 8.410 8.629 -0.219 RESID 50 (L): N 120.220 120.220 116.103 4.117 RESID 50 (L): HA 4.112 4.112 4.146 -0.034 RESID 50 (L): H 8.270 8.270 7.529 0.741 RESID 51 (D): N 116.240 116.240 117.981 -1.741 RESID 51 (D): HA 4.440 4.440 4.481 -0.041 RESID 51 (D): H 8.580 8.580 7.697 0.883 RESID 52 (M): N 118.970 118.970 117.603 1.367 RESID 52 (M): HA 4.902 4.902 4.969 -0.067 RESID 52 (M): H 7.680 7.680 7.698 -0.018 RESID 53 (P): HA 4.420 4.420 4.610 -0.190 RESID 54 (D): N 118.730 118.730 121.044 -2.314 RESID 54 (D): HA 4.538 4.538 4.714 -0.176 RESID 54 (D): H 8.110 8.110 8.371 -0.261 RESID 55 (D): N 120.960 120.960 124.741 -3.781 RESID 55 (D): HA 4.936 4.936 4.775 0.161 RESID 55 (D): H 8.420 8.420 8.965 -0.545 RESID 56 (R): N 118.970 118.970 122.413 -3.443 RESID 56 (R): HA 5.270 5.270 5.085 0.185 RESID 56 (R): H 8.270 8.270 8.359 -0.089 RESID 57 (C): N 119.220 119.220 118.988 0.232 RESID 57 (C): HA 4.803 4.803 4.559 0.244 RESID 57 (C): H 9.260 9.260 8.878 0.382 RESID 58 (T): N 117.445 117.445 113.575 3.870 RESID 58 (T): HA 4.442 4.442 4.129 0.313 RESID 58 (T): H 10.180 10.180 8.805 1.375 RESID 59 (G): N 115.880 115.880 109.507 6.373 RESID 59 (G): H 8.546 8.546 8.429 0.117 RESID 60 (Q): N 119.027 119.027 119.829 -0.802 RESID 60 (Q): HA 4.298 4.298 4.176 0.122 RESID 60 (Q): H 7.986 7.986 7.659 0.327 RESID 61 (S): N 114.913 114.913 114.660 0.253 RESID 61 (S): HA 3.880 3.880 4.131 -0.251 RESID 61 (S): H 6.630 6.630 7.424 -0.794 RESID 62 (A): N 129.628 129.628 125.828 3.800 RESID 62 (A): HA 4.435 4.435 4.734 -0.299 RESID 62 (A): H 9.027 9.027 8.629 0.398 RESID 63 (D): N 121.506 121.506 116.997 4.509 RESID 63 (D): HA 4.895 4.895 4.660 0.235 RESID 63 (D): H 8.080 8.080 8.113 -0.033 RESID 64 (C): N 125.936 125.936 120.755 5.181 RESID 64 (C): HA 5.403 5.403 4.933 0.470 RESID 64 (C): H 8.924 8.924 8.490 0.434 RESID 65 (P): HA 4.375 4.375 4.779 -0.404 RESID 66 (R): N 123.580 123.580 117.877 5.703 RESID 66 (R): HA 4.362 4.362 4.977 -0.615 RESID 66 (R): H 8.203 8.203 8.128 0.075 RESID 67 (Y): N 128.872 128.872 125.641 3.231 RESID 67 (Y): HA 4.459 4.459 4.860 -0.401 RESID 67 (Y): H 8.650 8.650 8.741 -0.091 N HA C CA CB H RESID 3 (E): 5.635 -0.018 ----- ----- ----- 0.357 RESID 4 (C): 5.573 0.179 ----- ----- ----- 0.507 RESID 5 (D): -0.047 -0.051 ----- ----- ----- -0.380 RESID 6 (C): -0.119 0.226 ----- ----- ----- -0.523 RESID 7 (S): 6.996 -0.305 ----- ----- ----- 1.099 RESID 8 (S): 1.489 0.226 ----- ----- ----- 0.167 RESID 9 (P): ----- 0.057 ----- ----- ----- ----- RESID 10 (E): 5.149 -0.127 ----- ----- ----- 0.346 RESID 11 (N): 3.510 0.110 ----- ----- ----- -0.294 RESID 12 (P): ----- 0.165 ----- ----- ----- ----- RESID 13 (C): 4.918 0.141 ----- ----- ----- 1.086 RESID 14 (C): -3.719 0.587 ----- ----- ----- -0.936 RESID 15 (D): -1.959 0.068 ----- ----- ----- -0.728 RESID 16 (A): 5.212 0.150 ----- ----- ----- 0.438 RESID 17 (A): -11.542 0.217 ----- ----- ----- 0.447 RESID 18 (T): -1.670 0.099 ----- ----- ----- -0.044 RESID 19 (C): 3.166 0.560 ----- ----- ----- -0.210 RESID 20 (K): 5.268 0.140 ----- ----- ----- 0.442 RESID 21 (L): 1.091 -0.237 ----- ----- ----- 0.324 RESID 22 (R): 0.553 0.195 ----- ----- ----- 0.378 RESID 23 (P): ----- -0.108 ----- ----- ----- ----- RESID 24 (G): 10.327 ----- ----- ----- ----- 0.337 RESID 25 (A): 1.037 0.013 ----- ----- ----- 0.023 RESID 26 (Q): 3.480 -0.297 ----- ----- ----- 0.016 RESID 27 (C): 5.348 -0.622 ----- ----- ----- 0.611 RESID 28 (G): 1.649 ----- ----- ----- ----- -0.695 RESID 29 (E): 2.090 0.167 ----- ----- ----- 0.227 RESID 30 (G): 4.088 ----- ----- ----- ----- 0.132 RESID 31 (L): 4.526 -0.262 ----- ----- ----- 0.736 RESID 32 (C): 2.879 0.381 ----- ----- ----- 0.218 RESID 33 (C): 3.162 -0.008 ----- ----- ----- -1.208 RESID 34 (E): 7.311 -0.006 ----- ----- ----- 0.717 RESID 35 (Q): 10.133 0.007 ----- ----- ----- 0.363 RESID 36 (C): -1.891 0.506 ----- ----- ----- 0.089 RESID 37 (K): 7.975 0.466 ----- ----- ----- 0.403 RESID 38 (F): 6.440 0.150 ----- ----- ----- 0.252 RESID 39 (S): 7.168 -0.169 ----- ----- ----- 0.530 RESID 40 (R): 7.526 -0.452 ----- ----- ----- 0.546 RESID 41 (A): 5.625 -0.815 ----- ----- ----- 0.246 RESID 42 (G): 3.660 ----- ----- ----- ----- -0.198 RESID 43 (K): 6.465 -0.321 ----- ----- ----- 0.142 RESID 44 (I): 1.131 0.181 ----- ----- ----- -0.053 RESID 45 (C): 0.279 0.349 ----- ----- ----- -0.144 RESID 46 (R): 1.059 -0.144 ----- ----- ----- -0.083 RESID 47 (I): -0.286 -0.137 ----- ----- ----- -0.334 RESID 48 (P): ----- -0.269 ----- ----- ----- ----- RESID 49 (R): -3.679 0.217 ----- ----- ----- -0.219 RESID 50 (L): 4.117 -0.034 ----- ----- ----- 0.741 RESID 51 (D): -1.741 -0.041 ----- ----- ----- 0.883 RESID 52 (M): 1.367 -0.067 ----- ----- ----- -0.018 RESID 53 (P): ----- -0.190 ----- ----- ----- ----- RESID 54 (D): -2.314 -0.176 ----- ----- ----- -0.261 RESID 55 (D): -3.781 0.161 ----- ----- ----- -0.545 RESID 56 (R): -3.443 0.185 ----- ----- ----- -0.089 RESID 57 (C): 0.232 0.244 ----- ----- ----- 0.382 RESID 58 (T): 3.870 0.313 ----- ----- ----- 1.375 RESID 59 (G): 6.373 ----- ----- ----- ----- 0.117 RESID 60 (Q): -0.802 0.122 ----- ----- ----- 0.327 RESID 61 (S): 0.253 -0.251 ----- ----- ----- -0.794 RESID 62 (A): 3.800 -0.299 ----- ----- ----- 0.398 RESID 63 (D): 4.509 0.235 ----- ----- ----- -0.033 RESID 64 (C): 5.181 0.470 ----- ----- ----- 0.434 RESID 65 (P): ----- -0.404 ----- ----- ----- ----- RESID 66 (R): 5.703 -0.615 ----- ----- ----- 0.075 RESID 67 (Y): 3.231 -0.401 ----- ----- ----- -0.091 DATA CS_STAT_INFO N RMS: 4.680 ppm Count: 60 Average Difference: -2.626 +/- 3.906 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 70 Average Difference: -0.053 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 60 Average Difference: -0.132 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 120.739 4.546 RESID 2 (K): H 8.331 8.331 8.420 -0.089 RESID 3 (E): N 125.356 125.356 117.548 7.808 RESID 3 (E): HA 4.322 4.322 4.275 0.047 RESID 3 (E): H 8.659 8.659 8.059 0.600 RESID 4 (C): N 123.773 123.773 118.926 4.847 RESID 4 (C): HA 4.975 4.975 5.103 -0.128 RESID 4 (C): H 8.116 8.116 7.745 0.371 RESID 5 (D): N 123.756 123.756 123.759 -0.003 RESID 5 (D): HA 4.817 4.817 4.907 -0.090 RESID 5 (D): H 8.776 8.776 9.234 -0.458 RESID 6 (C): N 116.724 116.724 113.573 3.151 RESID 6 (C): HA 4.931 4.931 4.908 0.023 RESID 6 (C): H 6.975 6.975 7.359 -0.384 RESID 7 (S): N 123.545 123.545 116.777 6.768 RESID 7 (S): HA 4.226 4.226 4.580 -0.354 RESID 7 (S): H 9.659 9.659 8.767 0.892 RESID 8 (S): N 119.712 119.712 118.053 1.659 RESID 8 (S): HA 5.137 5.137 4.884 0.253 RESID 8 (S): H 7.862 7.862 7.909 -0.047 RESID 9 (P): HA 4.559 4.559 4.602 -0.043 RESID 10 (E): N 120.855 120.855 116.702 4.153 RESID 10 (E): HA 4.294 4.294 4.416 -0.122 RESID 10 (E): H 8.244 8.244 8.079 0.165 RESID 11 (N): N 124.776 124.776 121.042 3.734 RESID 11 (N): HA 4.794 4.794 4.591 0.203 RESID 11 (N): H 7.260 7.260 7.534 -0.274 RESID 12 (P): HA 4.704 4.704 4.479 0.225 RESID 13 (C): N 121.945 121.945 116.997 4.948 RESID 13 (C): HA 4.648 4.648 4.208 0.440 RESID 13 (C): H 8.931 8.931 8.027 0.904 RESID 14 (C): N 116.460 116.460 117.434 -0.974 RESID 14 (C): HA 5.056 5.056 4.743 0.313 RESID 14 (C): H 7.543 7.543 8.045 -0.502 RESID 15 (D): N 125.197 125.197 125.887 -0.690 RESID 15 (D): HA 4.570 4.570 4.661 -0.091 RESID 15 (D): H 8.212 8.212 8.919 -0.707 RESID 16 (A): N 135.341 135.341 125.920 9.421 RESID 16 (A): HA 4.148 4.148 3.981 0.167 RESID 16 (A): H 8.996 8.996 8.531 0.465 RESID 17 (A): N 109.481 109.481 121.070 -11.589 RESID 17 (A): HA 4.361 4.361 4.097 0.264 RESID 17 (A): H 8.669 8.669 8.041 0.628 RESID 18 (T): N 109.481 109.481 112.063 -2.582 RESID 18 (T): HA 4.445 4.445 4.390 0.055 RESID 18 (T): H 7.743 7.743 7.847 -0.104 RESID 19 (C): N 123.176 123.176 117.222 5.954 RESID 19 (C): HA 4.642 4.642 4.116 0.526 RESID 19 (C): H 8.601 8.601 8.105 0.496 RESID 20 (K): N 122.525 122.525 118.539 3.986 RESID 20 (K): HA 4.945 4.945 4.727 0.218 RESID 20 (K): H 7.964 7.964 7.457 0.507 RESID 21 (L): N 124.582 124.582 122.416 2.166 RESID 21 (L): HA 4.285 4.285 4.621 -0.336 RESID 21 (L): H 9.211 9.211 8.754 0.457 RESID 22 (R): N 126.604 126.604 125.337 1.267 RESID 22 (R): HA 4.448 4.448 4.371 0.077 RESID 22 (R): H 8.490 8.490 8.090 0.400 RESID 23 (P): HA 4.389 4.389 4.519 -0.130 RESID 24 (G): N 117.708 117.708 106.859 10.849 RESID 24 (G): H 8.830 8.830 8.494 0.336 RESID 25 (A): N 127.553 127.553 121.949 5.604 RESID 25 (A): HA 4.540 4.540 4.225 0.315 RESID 25 (A): H 7.942 7.942 7.611 0.331 RESID 26 (Q): N 122.086 122.086 116.408 5.678 RESID 26 (Q): HA 4.113 4.113 4.487 -0.374 RESID 26 (Q): H 8.827 8.827 8.979 -0.152 RESID 27 (C): N 117.409 117.409 114.377 3.032 RESID 27 (C): HA 4.555 4.555 5.185 -0.630 RESID 27 (C): H 7.805 7.805 7.682 0.123 RESID 28 (G): N 109.041 109.041 110.361 -1.320 RESID 28 (G): H 9.163 9.163 8.548 0.615 RESID 29 (E): N 122.174 122.174 119.188 2.986 RESID 29 (E): HA 4.782 4.782 4.569 0.213 RESID 29 (E): H 7.844 7.844 7.385 0.459 RESID 30 (G): N 112.663 112.663 108.123 4.540 RESID 30 (G): H 8.391 8.391 8.363 0.028 RESID 31 (L): N 125.039 125.039 121.219 3.820 RESID 31 (L): HA 4.354 4.354 4.237 0.117 RESID 31 (L): H 8.960 8.960 8.696 0.264 RESID 32 (C): N 119.167 119.167 117.330 1.837 RESID 32 (C): HA 5.108 5.108 4.647 0.461 RESID 32 (C): H 8.467 8.467 8.484 -0.017 RESID 33 (C): N 125.303 125.303 122.410 2.893 RESID 33 (C): HA 5.291 5.291 5.187 0.104 RESID 33 (C): H 7.365 7.365 8.420 -1.055 RESID 34 (E): N 132.652 132.652 126.108 6.544 RESID 34 (E): HA 4.682 4.682 4.684 -0.002 RESID 34 (E): H 9.742 9.742 9.007 0.735 RESID 35 (Q): N 129.593 129.593 120.572 9.021 RESID 35 (Q): HA 3.999 3.999 3.958 0.041 RESID 35 (Q): H 9.453 9.453 8.986 0.467 RESID 36 (C): N 109.569 109.569 112.143 -2.574 RESID 36 (C): HA 4.801 4.801 4.246 0.555 RESID 36 (C): H 8.492 8.492 8.577 -0.085 RESID 37 (K): N 125.110 125.110 116.816 8.294 RESID 37 (K): HA 4.703 4.703 4.271 0.432 RESID 37 (K): H 8.024 8.024 7.614 0.410 RESID 38 (F): N 123.897 123.897 118.095 5.802 RESID 38 (F): HA 5.141 5.141 4.840 0.301 RESID 38 (F): H 8.276 8.276 7.605 0.671 RESID 39 (S): N 125.655 125.655 118.343 7.312 RESID 39 (S): HA 4.274 4.274 4.386 -0.112 RESID 39 (S): H 9.044 9.044 8.351 0.693 RESID 40 (R): N 125.848 125.848 119.974 5.874 RESID 40 (R): HA 4.101 4.101 4.517 -0.416 RESID 40 (R): H 8.573 8.573 8.213 0.360 RESID 41 (A): N 127.729 127.729 123.961 3.768 RESID 41 (A): HA 3.724 3.724 4.256 -0.532 RESID 41 (A): H 8.501 8.501 8.364 0.137 RESID 42 (G): N 114.579 114.579 106.184 8.395 RESID 42 (G): H 8.619 8.619 8.769 -0.150 RESID 43 (K): N 126.780 126.780 120.933 5.847 RESID 43 (K): HA 4.149 4.149 4.586 -0.437 RESID 43 (K): H 7.535 7.535 7.394 0.141 RESID 44 (I): N 128.670 128.670 120.450 8.220 RESID 44 (I): HA 4.225 4.225 4.313 -0.088 RESID 44 (I): H 8.700 8.700 8.449 0.251 RESID 45 (C): N 122.700 122.700 121.404 1.296 RESID 45 (C): HA 5.069 5.069 4.736 0.333 RESID 45 (C): H 9.130 9.130 8.158 0.972 RESID 46 (R): N 120.710 120.710 118.959 1.751 RESID 46 (R): HA 4.443 4.443 4.515 -0.072 RESID 46 (R): H 7.630 7.630 7.601 0.029 RESID 47 (I): N 124.200 124.200 120.648 3.552 RESID 47 (I): HA 4.465 4.465 4.449 0.016 RESID 47 (I): H 8.240 8.240 8.494 -0.254 RESID 48 (P): HA 4.405 4.405 4.409 -0.004 RESID 49 (R): N 118.730 118.730 121.064 -2.334 RESID 49 (R): HA 4.381 4.381 4.502 -0.121 RESID 49 (R): H 8.410 8.410 8.344 0.066 RESID 50 (L): N 120.220 120.220 125.879 -5.659 RESID 50 (L): HA 4.112 4.112 3.986 0.126 RESID 50 (L): H 8.270 8.270 8.668 -0.398 RESID 51 (D): N 116.240 116.240 119.586 -3.346 RESID 51 (D): HA 4.440 4.440 4.312 0.128 RESID 51 (D): H 8.580 8.580 8.704 -0.124 RESID 52 (M): N 118.970 118.970 118.624 0.346 RESID 52 (M): HA 4.902 4.902 4.914 -0.012 RESID 52 (M): H 7.680 7.680 7.644 0.036 RESID 53 (P): HA 4.420 4.420 4.428 -0.008 RESID 54 (D): N 118.730 118.730 125.005 -6.275 RESID 54 (D): HA 4.538 4.538 4.282 0.256 RESID 54 (D): H 8.110 8.110 7.962 0.148 RESID 55 (D): N 120.960 120.960 120.394 0.566 RESID 55 (D): HA 4.936 4.936 4.489 0.447 RESID 55 (D): H 8.420 8.420 8.155 0.265 RESID 56 (R): N 118.970 118.970 120.778 -1.808 RESID 56 (R): HA 5.270 5.270 4.580 0.690 RESID 56 (R): H 8.270 8.270 8.309 -0.039 RESID 57 (C): N 119.220 119.220 123.311 -4.091 RESID 57 (C): HA 4.803 4.803 4.470 0.333 RESID 57 (C): H 9.260 9.260 9.138 0.122 RESID 58 (T): N 117.445 117.445 114.681 2.764 RESID 58 (T): HA 4.442 4.442 4.178 0.264 RESID 58 (T): H 10.180 10.180 8.351 1.829 RESID 59 (G): N 115.880 115.880 108.827 7.053 RESID 59 (G): H 8.546 8.546 8.252 0.294 RESID 60 (Q): N 119.027 119.027 118.711 0.316 RESID 60 (Q): HA 4.298 4.298 4.152 0.146 RESID 60 (Q): H 7.986 7.986 7.688 0.298 RESID 61 (S): N 114.913 114.913 116.867 -1.954 RESID 61 (S): HA 3.880 3.880 4.151 -0.271 RESID 61 (S): H 6.630 6.630 7.376 -0.746 RESID 62 (A): N 129.628 129.628 127.525 2.103 RESID 62 (A): HA 4.435 4.435 4.281 0.154 RESID 62 (A): H 9.027 9.027 7.590 1.437 RESID 63 (D): N 121.506 121.506 116.681 4.825 RESID 63 (D): HA 4.895 4.895 4.758 0.137 RESID 63 (D): H 8.080 8.080 7.950 0.130 RESID 64 (C): N 125.936 125.936 119.692 6.244 RESID 64 (C): HA 5.403 5.403 4.842 0.561 RESID 64 (C): H 8.924 8.924 8.428 0.496 RESID 65 (P): HA 4.375 4.375 4.580 -0.205 RESID 66 (R): N 123.580 123.580 116.654 6.926 RESID 66 (R): HA 4.362 4.362 4.723 -0.361 RESID 66 (R): H 8.203 8.203 8.238 -0.035 RESID 67 (Y): N 128.872 128.872 125.471 3.401 RESID 67 (Y): HA 4.459 4.459 4.723 -0.264 RESID 67 (Y): H 8.650 8.650 8.805 -0.155 N HA C CA CB H RESID 3 (E): 7.808 0.047 ----- ----- ----- 0.600 RESID 4 (C): 4.847 -0.128 ----- ----- ----- 0.371 RESID 5 (D): -0.003 -0.090 ----- ----- ----- -0.458 RESID 6 (C): 3.151 0.023 ----- ----- ----- -0.384 RESID 7 (S): 6.768 -0.354 ----- ----- ----- 0.892 RESID 8 (S): 1.659 0.253 ----- ----- ----- -0.047 RESID 9 (P): ----- -0.043 ----- ----- ----- ----- RESID 10 (E): 4.153 -0.122 ----- ----- ----- 0.165 RESID 11 (N): 3.734 0.203 ----- ----- ----- -0.274 RESID 12 (P): ----- 0.225 ----- ----- ----- ----- RESID 13 (C): 4.948 0.440 ----- ----- ----- 0.904 RESID 14 (C): -0.974 0.313 ----- ----- ----- -0.502 RESID 15 (D): -0.690 -0.091 ----- ----- ----- -0.707 RESID 16 (A): 9.421 0.167 ----- ----- ----- 0.465 RESID 17 (A): -11.589 0.264 ----- ----- ----- 0.628 RESID 18 (T): -2.582 0.055 ----- ----- ----- -0.104 RESID 19 (C): 5.954 0.526 ----- ----- ----- 0.496 RESID 20 (K): 3.986 0.218 ----- ----- ----- 0.507 RESID 21 (L): 2.166 -0.336 ----- ----- ----- 0.457 RESID 22 (R): 1.267 0.077 ----- ----- ----- 0.400 RESID 23 (P): ----- -0.130 ----- ----- ----- ----- RESID 24 (G): 10.849 ----- ----- ----- ----- 0.336 RESID 25 (A): 5.604 0.315 ----- ----- ----- 0.331 RESID 26 (Q): 5.678 -0.374 ----- ----- ----- -0.152 RESID 27 (C): 3.032 -0.630 ----- ----- ----- 0.123 RESID 28 (G): -1.320 ----- ----- ----- ----- 0.615 RESID 29 (E): 2.986 0.213 ----- ----- ----- 0.459 RESID 30 (G): 4.540 ----- ----- ----- ----- 0.028 RESID 31 (L): 3.820 0.117 ----- ----- ----- 0.264 RESID 32 (C): 1.837 0.461 ----- ----- ----- -0.017 RESID 33 (C): 2.893 0.104 ----- ----- ----- -1.055 RESID 34 (E): 6.544 -0.002 ----- ----- ----- 0.735 RESID 35 (Q): 9.021 0.041 ----- ----- ----- 0.467 RESID 36 (C): -2.574 0.555 ----- ----- ----- -0.085 RESID 37 (K): 8.294 0.432 ----- ----- ----- 0.410 RESID 38 (F): 5.802 0.301 ----- ----- ----- 0.671 RESID 39 (S): 7.312 -0.112 ----- ----- ----- 0.693 RESID 40 (R): 5.874 -0.416 ----- ----- ----- 0.360 RESID 41 (A): 3.768 -0.532 ----- ----- ----- 0.137 RESID 42 (G): 8.395 ----- ----- ----- ----- -0.150 RESID 43 (K): 5.847 -0.437 ----- ----- ----- 0.141 RESID 44 (I): 8.220 -0.088 ----- ----- ----- 0.251 RESID 45 (C): 1.296 0.333 ----- ----- ----- 0.972 RESID 46 (R): 1.751 -0.072 ----- ----- ----- 0.029 RESID 47 (I): 3.552 0.016 ----- ----- ----- -0.254 RESID 48 (P): ----- -0.004 ----- ----- ----- ----- RESID 49 (R): -2.334 -0.121 ----- ----- ----- 0.066 RESID 50 (L): -5.659 0.126 ----- ----- ----- -0.398 RESID 51 (D): -3.346 0.128 ----- ----- ----- -0.124 RESID 52 (M): 0.346 -0.012 ----- ----- ----- 0.036 RESID 53 (P): ----- -0.008 ----- ----- ----- ----- RESID 54 (D): -6.275 0.256 ----- ----- ----- 0.148 RESID 55 (D): 0.566 0.447 ----- ----- ----- 0.265 RESID 56 (R): -1.808 0.690 ----- ----- ----- -0.039 RESID 57 (C): -4.091 0.333 ----- ----- ----- 0.122 RESID 58 (T): 2.764 0.264 ----- ----- ----- 1.829 RESID 59 (G): 7.053 ----- ----- ----- ----- 0.294 RESID 60 (Q): 0.316 0.146 ----- ----- ----- 0.298 RESID 61 (S): -1.954 -0.271 ----- ----- ----- -0.746 RESID 62 (A): 2.103 0.154 ----- ----- ----- 1.437 RESID 63 (D): 4.825 0.137 ----- ----- ----- 0.130 RESID 64 (C): 6.244 0.561 ----- ----- ----- 0.496 RESID 65 (P): ----- -0.205 ----- ----- ----- ----- RESID 66 (R): 6.926 -0.361 ----- ----- ----- -0.035 RESID 67 (Y): 3.401 -0.264 ----- ----- ----- -0.155 DATA CS_STAT_INFO N RMS: 5.127 ppm Count: 60 Average Difference: -2.844 +/- 4.302 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 70 Average Difference: -0.103 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 60 Average Difference: -0.204 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.459 3.826 RESID 2 (K): H 8.331 8.331 8.387 -0.056 RESID 3 (E): N 125.356 125.356 117.429 7.927 RESID 3 (E): HA 4.322 4.322 4.480 -0.158 RESID 3 (E): H 8.659 8.659 8.215 0.444 RESID 4 (C): N 123.773 123.773 118.729 5.044 RESID 4 (C): HA 4.975 4.975 4.792 0.183 RESID 4 (C): H 8.116 8.116 7.895 0.221 RESID 5 (D): N 123.756 123.756 123.754 0.002 RESID 5 (D): HA 4.817 4.817 4.930 -0.113 RESID 5 (D): H 8.776 8.776 8.745 0.031 RESID 6 (C): N 116.724 116.724 114.420 2.304 RESID 6 (C): HA 4.931 4.931 4.889 0.042 RESID 6 (C): H 6.975 6.975 7.519 -0.544 RESID 7 (S): N 123.545 123.545 115.512 8.033 RESID 7 (S): HA 4.226 4.226 4.586 -0.360 RESID 7 (S): H 9.659 9.659 9.035 0.624 RESID 8 (S): N 119.712 119.712 118.109 1.603 RESID 8 (S): HA 5.137 5.137 4.920 0.217 RESID 8 (S): H 7.862 7.862 7.801 0.061 RESID 9 (P): HA 4.559 4.559 4.584 -0.025 RESID 10 (E): N 120.855 120.855 118.141 2.714 RESID 10 (E): HA 4.294 4.294 4.439 -0.145 RESID 10 (E): H 8.244 8.244 8.304 -0.060 RESID 11 (N): N 124.776 124.776 120.010 4.766 RESID 11 (N): HA 4.794 4.794 5.012 -0.218 RESID 11 (N): H 7.260 7.260 7.554 -0.294 RESID 12 (P): HA 4.704 4.704 4.528 0.176 RESID 13 (C): N 121.945 121.945 115.279 6.666 RESID 13 (C): HA 4.648 4.648 4.242 0.406 RESID 13 (C): H 8.931 8.931 7.954 0.977 RESID 14 (C): N 116.460 116.460 119.688 -3.228 RESID 14 (C): HA 5.056 5.056 4.576 0.480 RESID 14 (C): H 7.543 7.543 7.958 -0.415 RESID 15 (D): N 125.197 125.197 126.783 -1.586 RESID 15 (D): HA 4.570 4.570 4.589 -0.019 RESID 15 (D): H 8.212 8.212 8.926 -0.714 RESID 16 (A): N 135.341 135.341 128.502 6.839 RESID 16 (A): HA 4.148 4.148 4.027 0.121 RESID 16 (A): H 8.996 8.996 8.558 0.438 RESID 17 (A): N 109.481 109.481 122.469 -12.988 RESID 17 (A): HA 4.361 4.361 4.152 0.209 RESID 17 (A): H 8.669 8.669 8.422 0.247 RESID 18 (T): N 109.481 109.481 107.720 1.761 RESID 18 (T): HA 4.445 4.445 4.418 0.027 RESID 18 (T): H 7.743 7.743 7.864 -0.121 RESID 19 (C): N 123.176 123.176 117.422 5.754 RESID 19 (C): HA 4.642 4.642 4.042 0.600 RESID 19 (C): H 8.601 8.601 7.829 0.772 RESID 20 (K): N 122.525 122.525 117.368 5.157 RESID 20 (K): HA 4.945 4.945 4.703 0.242 RESID 20 (K): H 7.964 7.964 7.420 0.544 RESID 21 (L): N 124.582 124.582 121.491 3.091 RESID 21 (L): HA 4.285 4.285 4.579 -0.294 RESID 21 (L): H 9.211 9.211 8.677 0.534 RESID 22 (R): N 126.604 126.604 125.067 1.537 RESID 22 (R): HA 4.448 4.448 4.411 0.037 RESID 22 (R): H 8.490 8.490 8.242 0.248 RESID 23 (P): HA 4.389 4.389 4.526 -0.137 RESID 24 (G): N 117.708 117.708 107.327 10.381 RESID 24 (G): H 8.830 8.830 8.529 0.301 RESID 25 (A): N 127.553 127.553 124.704 2.849 RESID 25 (A): HA 4.540 4.540 4.360 0.180 RESID 25 (A): H 7.942 7.942 8.265 -0.323 RESID 26 (Q): N 122.086 122.086 118.327 3.759 RESID 26 (Q): HA 4.113 4.113 4.292 -0.179 RESID 26 (Q): H 8.827 8.827 8.616 0.211 RESID 27 (C): N 117.409 117.409 116.427 0.982 RESID 27 (C): HA 4.555 4.555 4.781 -0.226 RESID 27 (C): H 7.805 7.805 7.456 0.349 RESID 28 (G): N 109.041 109.041 110.461 -1.420 RESID 28 (G): H 9.163 9.163 8.858 0.305 RESID 29 (E): N 122.174 122.174 120.229 1.945 RESID 29 (E): HA 4.782 4.782 4.568 0.214 RESID 29 (E): H 7.844 7.844 7.649 0.195 RESID 30 (G): N 112.663 112.663 110.127 2.536 RESID 30 (G): H 8.391 8.391 8.317 0.074 RESID 31 (L): N 125.039 125.039 120.654 4.385 RESID 31 (L): HA 4.354 4.354 4.198 0.156 RESID 31 (L): H 8.960 8.960 8.786 0.174 RESID 32 (C): N 119.167 119.167 116.276 2.891 RESID 32 (C): HA 5.108 5.108 4.593 0.515 RESID 32 (C): H 8.467 8.467 8.601 -0.134 RESID 33 (C): N 125.303 125.303 121.379 3.924 RESID 33 (C): HA 5.291 5.291 5.199 0.092 RESID 33 (C): H 7.365 7.365 8.287 -0.922 RESID 34 (E): N 132.652 132.652 124.292 8.360 RESID 34 (E): HA 4.682 4.682 4.615 0.067 RESID 34 (E): H 9.742 9.742 8.969 0.773 RESID 35 (Q): N 129.593 129.593 124.561 5.032 RESID 35 (Q): HA 3.999 3.999 3.961 0.038 RESID 35 (Q): H 9.453 9.453 9.112 0.341 RESID 36 (C): N 109.569 109.569 110.042 -0.473 RESID 36 (C): HA 4.801 4.801 4.236 0.565 RESID 36 (C): H 8.492 8.492 8.464 0.028 RESID 37 (K): N 125.110 125.110 118.551 6.559 RESID 37 (K): HA 4.703 4.703 4.314 0.389 RESID 37 (K): H 8.024 8.024 7.484 0.540 RESID 38 (F): N 123.897 123.897 118.246 5.651 RESID 38 (F): HA 5.141 5.141 5.263 -0.122 RESID 38 (F): H 8.276 8.276 8.028 0.248 RESID 39 (S): N 125.655 125.655 118.499 7.156 RESID 39 (S): HA 4.274 4.274 4.325 -0.051 RESID 39 (S): H 9.044 9.044 8.994 0.050 RESID 40 (R): N 125.848 125.848 117.270 8.578 RESID 40 (R): HA 4.101 4.101 4.523 -0.422 RESID 40 (R): H 8.573 8.573 8.157 0.416 RESID 41 (A): N 127.729 127.729 122.585 5.144 RESID 41 (A): HA 3.724 3.724 4.422 -0.698 RESID 41 (A): H 8.501 8.501 8.213 0.288 RESID 42 (G): N 114.579 114.579 109.405 5.174 RESID 42 (G): H 8.619 8.619 9.051 -0.432 RESID 43 (K): N 126.780 126.780 121.400 5.380 RESID 43 (K): HA 4.149 4.149 4.410 -0.261 RESID 43 (K): H 7.535 7.535 7.505 0.030 RESID 44 (I): N 128.670 128.670 127.747 0.923 RESID 44 (I): HA 4.225 4.225 4.052 0.173 RESID 44 (I): H 8.700 8.700 8.715 -0.015 RESID 45 (C): N 122.700 122.700 123.405 -0.705 RESID 45 (C): HA 5.069 5.069 4.655 0.414 RESID 45 (C): H 9.130 9.130 9.092 0.038 RESID 46 (R): N 120.710 120.710 119.712 0.998 RESID 46 (R): HA 4.443 4.443 4.600 -0.157 RESID 46 (R): H 7.630 7.630 7.673 -0.043 RESID 47 (I): N 124.200 124.200 124.498 -0.298 RESID 47 (I): HA 4.465 4.465 4.512 -0.047 RESID 47 (I): H 8.240 8.240 8.551 -0.311 RESID 48 (P): HA 4.405 4.405 4.626 -0.221 RESID 49 (R): N 118.730 118.730 121.627 -2.897 RESID 49 (R): HA 4.381 4.381 4.455 -0.074 RESID 49 (R): H 8.410 8.410 8.468 -0.058 RESID 50 (L): N 120.220 120.220 116.431 3.789 RESID 50 (L): HA 4.112 4.112 4.703 -0.591 RESID 50 (L): H 8.270 8.270 7.714 0.556 RESID 51 (D): N 116.240 116.240 120.091 -3.851 RESID 51 (D): HA 4.440 4.440 4.382 0.058 RESID 51 (D): H 8.580 8.580 8.393 0.187 RESID 52 (M): N 118.970 118.970 118.105 0.865 RESID 52 (M): HA 4.902 4.902 4.884 0.018 RESID 52 (M): H 7.680 7.680 8.110 -0.430 RESID 53 (P): HA 4.420 4.420 4.617 -0.197 RESID 54 (D): N 118.730 118.730 119.065 -0.335 RESID 54 (D): HA 4.538 4.538 4.820 -0.282 RESID 54 (D): H 8.110 8.110 8.323 -0.213 RESID 55 (D): N 120.960 120.960 122.278 -1.318 RESID 55 (D): HA 4.936 4.936 4.960 -0.024 RESID 55 (D): H 8.420 8.420 8.943 -0.523 RESID 56 (R): N 118.970 118.970 121.879 -2.909 RESID 56 (R): HA 5.270 5.270 4.874 0.396 RESID 56 (R): H 8.270 8.270 8.471 -0.201 RESID 57 (C): N 119.220 119.220 120.300 -1.080 RESID 57 (C): HA 4.803 4.803 4.534 0.269 RESID 57 (C): H 9.260 9.260 8.902 0.358 RESID 58 (T): N 117.445 117.445 114.510 2.935 RESID 58 (T): HA 4.442 4.442 4.232 0.210 RESID 58 (T): H 10.180 10.180 8.832 1.348 RESID 59 (G): N 115.880 115.880 110.440 5.440 RESID 59 (G): H 8.546 8.546 8.446 0.100 RESID 60 (Q): N 119.027 119.027 117.492 1.535 RESID 60 (Q): HA 4.298 4.298 4.497 -0.199 RESID 60 (Q): H 7.986 7.986 7.669 0.317 RESID 61 (S): N 114.913 114.913 117.562 -2.649 RESID 61 (S): HA 3.880 3.880 4.089 -0.209 RESID 61 (S): H 6.630 6.630 7.610 -0.980 RESID 62 (A): N 129.628 129.628 125.851 3.777 RESID 62 (A): HA 4.435 4.435 4.531 -0.096 RESID 62 (A): H 9.027 9.027 8.268 0.759 RESID 63 (D): N 121.506 121.506 116.008 5.498 RESID 63 (D): HA 4.895 4.895 4.674 0.221 RESID 63 (D): H 8.080 8.080 8.074 0.006 RESID 64 (C): N 125.936 125.936 120.265 5.671 RESID 64 (C): HA 5.403 5.403 4.729 0.674 RESID 64 (C): H 8.924 8.924 8.406 0.518 RESID 65 (P): HA 4.375 4.375 4.608 -0.233 RESID 66 (R): N 123.580 123.580 117.376 6.204 RESID 66 (R): HA 4.362 4.362 4.469 -0.107 RESID 66 (R): H 8.203 8.203 8.155 0.048 RESID 67 (Y): N 128.872 128.872 124.496 4.376 RESID 67 (Y): HA 4.459 4.459 4.545 -0.086 RESID 67 (Y): H 8.650 8.650 9.040 -0.390 N HA C CA CB H RESID 3 (E): 7.927 -0.158 ----- ----- ----- 0.444 RESID 4 (C): 5.044 0.183 ----- ----- ----- 0.221 RESID 5 (D): 0.002 -0.113 ----- ----- ----- 0.031 RESID 6 (C): 2.304 0.042 ----- ----- ----- -0.544 RESID 7 (S): 8.033 -0.360 ----- ----- ----- 0.624 RESID 8 (S): 1.603 0.217 ----- ----- ----- 0.061 RESID 9 (P): ----- -0.025 ----- ----- ----- ----- RESID 10 (E): 2.714 -0.145 ----- ----- ----- -0.060 RESID 11 (N): 4.766 -0.218 ----- ----- ----- -0.294 RESID 12 (P): ----- 0.176 ----- ----- ----- ----- RESID 13 (C): 6.666 0.406 ----- ----- ----- 0.977 RESID 14 (C): -3.228 0.480 ----- ----- ----- -0.415 RESID 15 (D): -1.586 -0.019 ----- ----- ----- -0.714 RESID 16 (A): 6.839 0.121 ----- ----- ----- 0.438 RESID 17 (A): -12.988 0.209 ----- ----- ----- 0.247 RESID 18 (T): 1.761 0.027 ----- ----- ----- -0.121 RESID 19 (C): 5.754 0.600 ----- ----- ----- 0.772 RESID 20 (K): 5.157 0.242 ----- ----- ----- 0.544 RESID 21 (L): 3.091 -0.294 ----- ----- ----- 0.534 RESID 22 (R): 1.537 0.037 ----- ----- ----- 0.248 RESID 23 (P): ----- -0.137 ----- ----- ----- ----- RESID 24 (G): 10.381 ----- ----- ----- ----- 0.301 RESID 25 (A): 2.849 0.180 ----- ----- ----- -0.323 RESID 26 (Q): 3.759 -0.179 ----- ----- ----- 0.211 RESID 27 (C): 0.982 -0.226 ----- ----- ----- 0.349 RESID 28 (G): -1.420 ----- ----- ----- ----- 0.305 RESID 29 (E): 1.945 0.214 ----- ----- ----- 0.195 RESID 30 (G): 2.536 ----- ----- ----- ----- 0.074 RESID 31 (L): 4.385 0.156 ----- ----- ----- 0.174 RESID 32 (C): 2.891 0.515 ----- ----- ----- -0.134 RESID 33 (C): 3.924 0.092 ----- ----- ----- -0.922 RESID 34 (E): 8.360 0.067 ----- ----- ----- 0.773 RESID 35 (Q): 5.032 0.038 ----- ----- ----- 0.341 RESID 36 (C): -0.473 0.565 ----- ----- ----- 0.028 RESID 37 (K): 6.559 0.389 ----- ----- ----- 0.540 RESID 38 (F): 5.651 -0.122 ----- ----- ----- 0.248 RESID 39 (S): 7.156 -0.051 ----- ----- ----- 0.050 RESID 40 (R): 8.578 -0.422 ----- ----- ----- 0.416 RESID 41 (A): 5.144 -0.698 ----- ----- ----- 0.288 RESID 42 (G): 5.174 ----- ----- ----- ----- -0.432 RESID 43 (K): 5.380 -0.261 ----- ----- ----- 0.030 RESID 44 (I): 0.923 0.173 ----- ----- ----- -0.015 RESID 45 (C): -0.705 0.414 ----- ----- ----- 0.038 RESID 46 (R): 0.998 -0.157 ----- ----- ----- -0.043 RESID 47 (I): -0.298 -0.047 ----- ----- ----- -0.311 RESID 48 (P): ----- -0.221 ----- ----- ----- ----- RESID 49 (R): -2.897 -0.074 ----- ----- ----- -0.058 RESID 50 (L): 3.789 -0.591 ----- ----- ----- 0.556 RESID 51 (D): -3.851 0.058 ----- ----- ----- 0.187 RESID 52 (M): 0.865 0.018 ----- ----- ----- -0.430 RESID 53 (P): ----- -0.197 ----- ----- ----- ----- RESID 54 (D): -0.335 -0.282 ----- ----- ----- -0.213 RESID 55 (D): -1.318 -0.024 ----- ----- ----- -0.523 RESID 56 (R): -2.909 0.396 ----- ----- ----- -0.201 RESID 57 (C): -1.080 0.269 ----- ----- ----- 0.358 RESID 58 (T): 2.935 0.210 ----- ----- ----- 1.348 RESID 59 (G): 5.440 ----- ----- ----- ----- 0.100 RESID 60 (Q): 1.535 -0.199 ----- ----- ----- 0.317 RESID 61 (S): -2.649 -0.209 ----- ----- ----- -0.980 RESID 62 (A): 3.777 -0.096 ----- ----- ----- 0.759 RESID 63 (D): 5.498 0.221 ----- ----- ----- 0.006 RESID 64 (C): 5.671 0.674 ----- ----- ----- 0.518 RESID 65 (P): ----- -0.233 ----- ----- ----- ----- RESID 66 (R): 6.204 -0.107 ----- ----- ----- 0.048 RESID 67 (Y): 4.376 -0.086 ----- ----- ----- -0.390 DATA CS_STAT_INFO N RMS: 4.744 ppm Count: 60 Average Difference: -2.733 +/- 3.911 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 70 Average Difference: -0.071 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 60 Average Difference: -0.109 +/- 0.439 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.007 4.278 RESID 2 (K): H 8.331 8.331 8.076 0.255 RESID 3 (E): N 125.356 125.356 118.675 6.681 RESID 3 (E): HA 4.322 4.322 4.334 -0.012 RESID 3 (E): H 8.659 8.659 8.257 0.402 RESID 4 (C): N 123.773 123.773 119.942 3.831 RESID 4 (C): HA 4.975 4.975 5.045 -0.070 RESID 4 (C): H 8.116 8.116 7.937 0.179 RESID 5 (D): N 123.756 123.756 125.116 -1.360 RESID 5 (D): HA 4.817 4.817 4.700 0.117 RESID 5 (D): H 8.776 8.776 8.187 0.589 RESID 6 (C): N 116.724 116.724 112.295 4.429 RESID 6 (C): HA 4.931 4.931 4.744 0.187 RESID 6 (C): H 6.975 6.975 7.296 -0.321 RESID 7 (S): N 123.545 123.545 116.144 7.401 RESID 7 (S): HA 4.226 4.226 4.731 -0.505 RESID 7 (S): H 9.659 9.659 8.762 0.897 RESID 8 (S): N 119.712 119.712 117.681 2.031 RESID 8 (S): HA 5.137 5.137 4.906 0.231 RESID 8 (S): H 7.862 7.862 7.601 0.261 RESID 9 (P): HA 4.559 4.559 4.465 0.094 RESID 10 (E): N 120.855 120.855 115.631 5.224 RESID 10 (E): HA 4.294 4.294 4.339 -0.045 RESID 10 (E): H 8.244 8.244 8.184 0.060 RESID 11 (N): N 124.776 124.776 121.822 2.954 RESID 11 (N): HA 4.794 4.794 4.639 0.155 RESID 11 (N): H 7.260 7.260 7.548 -0.288 RESID 12 (P): HA 4.704 4.704 4.607 0.097 RESID 13 (C): N 121.945 121.945 115.059 6.886 RESID 13 (C): HA 4.648 4.648 4.728 -0.080 RESID 13 (C): H 8.931 8.931 8.276 0.655 RESID 14 (C): N 116.460 116.460 120.415 -3.955 RESID 14 (C): HA 5.056 5.056 4.571 0.485 RESID 14 (C): H 7.543 7.543 7.996 -0.453 RESID 15 (D): N 125.197 125.197 125.916 -0.719 RESID 15 (D): HA 4.570 4.570 4.543 0.027 RESID 15 (D): H 8.212 8.212 8.948 -0.736 RESID 16 (A): N 135.341 135.341 126.665 8.676 RESID 16 (A): HA 4.148 4.148 4.147 0.001 RESID 16 (A): H 8.996 8.996 8.624 0.372 RESID 17 (A): N 109.481 109.481 121.212 -11.731 RESID 17 (A): HA 4.361 4.361 4.178 0.183 RESID 17 (A): H 8.669 8.669 8.136 0.533 RESID 18 (T): N 109.481 109.481 108.244 1.237 RESID 18 (T): HA 4.445 4.445 4.360 0.085 RESID 18 (T): H 7.743 7.743 7.630 0.113 RESID 19 (C): N 123.176 123.176 121.679 1.497 RESID 19 (C): HA 4.642 4.642 4.150 0.492 RESID 19 (C): H 8.601 8.601 8.279 0.322 RESID 20 (K): N 122.525 122.525 119.325 3.200 RESID 20 (K): HA 4.945 4.945 4.459 0.486 RESID 20 (K): H 7.964 7.964 7.577 0.387 RESID 21 (L): N 124.582 124.582 124.733 -0.151 RESID 21 (L): HA 4.285 4.285 4.606 -0.321 RESID 21 (L): H 9.211 9.211 8.779 0.432 RESID 22 (R): N 126.604 126.604 125.551 1.053 RESID 22 (R): HA 4.448 4.448 4.256 0.192 RESID 22 (R): H 8.490 8.490 8.012 0.478 RESID 23 (P): HA 4.389 4.389 4.513 -0.124 RESID 24 (G): N 117.708 117.708 107.488 10.220 RESID 24 (G): H 8.830 8.830 8.433 0.397 RESID 25 (A): N 127.553 127.553 123.226 4.327 RESID 25 (A): HA 4.540 4.540 4.492 0.048 RESID 25 (A): H 7.942 7.942 7.914 0.028 RESID 26 (Q): N 122.086 122.086 117.436 4.650 RESID 26 (Q): HA 4.113 4.113 4.327 -0.214 RESID 26 (Q): H 8.827 8.827 8.370 0.457 RESID 27 (C): N 117.409 117.409 112.738 4.671 RESID 27 (C): HA 4.555 4.555 5.266 -0.711 RESID 27 (C): H 7.805 7.805 7.614 0.191 RESID 28 (G): N 109.041 109.041 108.470 0.571 RESID 28 (G): H 9.163 9.163 9.501 -0.338 RESID 29 (E): N 122.174 122.174 117.957 4.217 RESID 29 (E): HA 4.782 4.782 4.564 0.218 RESID 29 (E): H 7.844 7.844 7.578 0.266 RESID 30 (G): N 112.663 112.663 108.677 3.986 RESID 30 (G): H 8.391 8.391 8.249 0.142 RESID 31 (L): N 125.039 125.039 120.254 4.785 RESID 31 (L): HA 4.354 4.354 4.305 0.049 RESID 31 (L): H 8.960 8.960 8.475 0.485 RESID 32 (C): N 119.167 119.167 116.729 2.438 RESID 32 (C): HA 5.108 5.108 4.611 0.497 RESID 32 (C): H 8.467 8.467 8.071 0.396 RESID 33 (C): N 125.303 125.303 121.620 3.683 RESID 33 (C): HA 5.291 5.291 5.459 -0.168 RESID 33 (C): H 7.365 7.365 7.949 -0.584 RESID 34 (E): N 132.652 132.652 127.203 5.449 RESID 34 (E): HA 4.682 4.682 4.681 0.001 RESID 34 (E): H 9.742 9.742 8.585 1.157 RESID 35 (Q): N 129.593 129.593 122.123 7.470 RESID 35 (Q): HA 3.999 3.999 3.956 0.043 RESID 35 (Q): H 9.453 9.453 8.945 0.508 RESID 36 (C): N 109.569 109.569 111.465 -1.896 RESID 36 (C): HA 4.801 4.801 4.362 0.439 RESID 36 (C): H 8.492 8.492 8.301 0.191 RESID 37 (K): N 125.110 125.110 117.202 7.908 RESID 37 (K): HA 4.703 4.703 4.284 0.419 RESID 37 (K): H 8.024 8.024 7.502 0.522 RESID 38 (F): N 123.897 123.897 119.150 4.747 RESID 38 (F): HA 5.141 5.141 4.819 0.322 RESID 38 (F): H 8.276 8.276 8.372 -0.096 RESID 39 (S): N 125.655 125.655 121.823 3.832 RESID 39 (S): HA 4.274 4.274 4.338 -0.064 RESID 39 (S): H 9.044 9.044 8.643 0.401 RESID 40 (R): N 125.848 125.848 117.904 7.944 RESID 40 (R): HA 4.101 4.101 4.594 -0.493 RESID 40 (R): H 8.573 8.573 8.352 0.221 RESID 41 (A): N 127.729 127.729 121.558 6.171 RESID 41 (A): HA 3.724 3.724 4.317 -0.593 RESID 41 (A): H 8.501 8.501 8.198 0.303 RESID 42 (G): N 114.579 114.579 111.004 3.575 RESID 42 (G): H 8.619 8.619 9.045 -0.426 RESID 43 (K): N 126.780 126.780 120.409 6.371 RESID 43 (K): HA 4.149 4.149 4.457 -0.308 RESID 43 (K): H 7.535 7.535 7.404 0.131 RESID 44 (I): N 128.670 128.670 127.922 0.748 RESID 44 (I): HA 4.225 4.225 4.162 0.063 RESID 44 (I): H 8.700 8.700 8.770 -0.070 RESID 45 (C): N 122.700 122.700 122.272 0.428 RESID 45 (C): HA 5.069 5.069 4.769 0.300 RESID 45 (C): H 9.130 9.130 8.842 0.288 RESID 46 (R): N 120.710 120.710 122.026 -1.316 RESID 46 (R): HA 4.443 4.443 4.517 -0.074 RESID 46 (R): H 7.630 7.630 7.696 -0.066 RESID 47 (I): N 124.200 124.200 127.163 -2.963 RESID 47 (I): HA 4.465 4.465 4.640 -0.175 RESID 47 (I): H 8.240 8.240 8.767 -0.527 RESID 48 (P): HA 4.405 4.405 4.468 -0.063 RESID 49 (R): N 118.730 118.730 119.732 -1.002 RESID 49 (R): HA 4.381 4.381 4.614 -0.233 RESID 49 (R): H 8.410 8.410 8.281 0.129 RESID 50 (L): N 120.220 120.220 120.572 -0.352 RESID 50 (L): HA 4.112 4.112 4.579 -0.467 RESID 50 (L): H 8.270 8.270 8.002 0.268 RESID 51 (D): N 116.240 116.240 119.434 -3.194 RESID 51 (D): HA 4.440 4.440 4.323 0.117 RESID 51 (D): H 8.580 8.580 8.330 0.250 RESID 52 (M): N 118.970 118.970 118.476 0.494 RESID 52 (M): HA 4.902 4.902 4.835 0.067 RESID 52 (M): H 7.680 7.680 7.686 -0.006 RESID 53 (P): HA 4.420 4.420 4.322 0.098 RESID 54 (D): N 118.730 118.730 123.198 -4.468 RESID 54 (D): HA 4.538 4.538 4.621 -0.083 RESID 54 (D): H 8.110 8.110 8.321 -0.211 RESID 55 (D): N 120.960 120.960 121.538 -0.578 RESID 55 (D): HA 4.936 4.936 5.170 -0.234 RESID 55 (D): H 8.420 8.420 8.318 0.102 RESID 56 (R): N 118.970 118.970 122.067 -3.097 RESID 56 (R): HA 5.270 5.270 5.143 0.127 RESID 56 (R): H 8.270 8.270 8.473 -0.203 RESID 57 (C): N 119.220 119.220 120.081 -0.861 RESID 57 (C): HA 4.803 4.803 4.479 0.324 RESID 57 (C): H 9.260 9.260 8.927 0.333 RESID 58 (T): N 117.445 117.445 113.533 3.912 RESID 58 (T): HA 4.442 4.442 4.192 0.250 RESID 58 (T): H 10.180 10.180 8.617 1.563 RESID 59 (G): N 115.880 115.880 110.121 5.759 RESID 59 (G): H 8.546 8.546 8.198 0.348 RESID 60 (Q): N 119.027 119.027 119.243 -0.216 RESID 60 (Q): HA 4.298 4.298 4.038 0.260 RESID 60 (Q): H 7.986 7.986 7.605 0.381 RESID 61 (S): N 114.913 114.913 115.732 -0.819 RESID 61 (S): HA 3.880 3.880 4.272 -0.392 RESID 61 (S): H 6.630 6.630 7.227 -0.597 RESID 62 (A): N 129.628 129.628 129.190 0.438 RESID 62 (A): HA 4.435 4.435 4.416 0.019 RESID 62 (A): H 9.027 9.027 8.356 0.671 RESID 63 (D): N 121.506 121.506 115.081 6.425 RESID 63 (D): HA 4.895 4.895 4.684 0.211 RESID 63 (D): H 8.080 8.080 7.872 0.208 RESID 64 (C): N 125.936 125.936 120.486 5.450 RESID 64 (C): HA 5.403 5.403 4.904 0.499 RESID 64 (C): H 8.924 8.924 8.323 0.601 RESID 65 (P): HA 4.375 4.375 4.601 -0.226 RESID 66 (R): N 123.580 123.580 116.908 6.672 RESID 66 (R): HA 4.362 4.362 4.501 -0.139 RESID 66 (R): H 8.203 8.203 8.309 -0.106 RESID 67 (Y): N 128.872 128.872 120.496 8.376 RESID 67 (Y): HA 4.459 4.459 4.344 0.115 RESID 67 (Y): H 8.650 8.650 8.733 -0.083 N HA C CA CB H RESID 3 (E): 6.681 -0.012 ----- ----- ----- 0.402 RESID 4 (C): 3.831 -0.070 ----- ----- ----- 0.179 RESID 5 (D): -1.360 0.117 ----- ----- ----- 0.589 RESID 6 (C): 4.429 0.187 ----- ----- ----- -0.321 RESID 7 (S): 7.401 -0.505 ----- ----- ----- 0.897 RESID 8 (S): 2.031 0.231 ----- ----- ----- 0.261 RESID 9 (P): ----- 0.094 ----- ----- ----- ----- RESID 10 (E): 5.224 -0.045 ----- ----- ----- 0.060 RESID 11 (N): 2.954 0.155 ----- ----- ----- -0.288 RESID 12 (P): ----- 0.097 ----- ----- ----- ----- RESID 13 (C): 6.886 -0.080 ----- ----- ----- 0.655 RESID 14 (C): -3.955 0.485 ----- ----- ----- -0.453 RESID 15 (D): -0.719 0.027 ----- ----- ----- -0.736 RESID 16 (A): 8.676 0.001 ----- ----- ----- 0.372 RESID 17 (A): -11.731 0.183 ----- ----- ----- 0.533 RESID 18 (T): 1.237 0.085 ----- ----- ----- 0.113 RESID 19 (C): 1.497 0.492 ----- ----- ----- 0.322 RESID 20 (K): 3.200 0.486 ----- ----- ----- 0.387 RESID 21 (L): -0.151 -0.321 ----- ----- ----- 0.432 RESID 22 (R): 1.053 0.192 ----- ----- ----- 0.478 RESID 23 (P): ----- -0.124 ----- ----- ----- ----- RESID 24 (G): 10.220 ----- ----- ----- ----- 0.397 RESID 25 (A): 4.327 0.048 ----- ----- ----- 0.028 RESID 26 (Q): 4.650 -0.214 ----- ----- ----- 0.457 RESID 27 (C): 4.671 -0.711 ----- ----- ----- 0.191 RESID 28 (G): 0.571 ----- ----- ----- ----- -0.338 RESID 29 (E): 4.217 0.218 ----- ----- ----- 0.266 RESID 30 (G): 3.986 ----- ----- ----- ----- 0.142 RESID 31 (L): 4.785 0.049 ----- ----- ----- 0.485 RESID 32 (C): 2.438 0.497 ----- ----- ----- 0.396 RESID 33 (C): 3.683 -0.168 ----- ----- ----- -0.584 RESID 34 (E): 5.449 0.001 ----- ----- ----- 1.157 RESID 35 (Q): 7.470 0.043 ----- ----- ----- 0.508 RESID 36 (C): -1.896 0.439 ----- ----- ----- 0.191 RESID 37 (K): 7.908 0.419 ----- ----- ----- 0.522 RESID 38 (F): 4.747 0.322 ----- ----- ----- -0.096 RESID 39 (S): 3.832 -0.064 ----- ----- ----- 0.401 RESID 40 (R): 7.944 -0.493 ----- ----- ----- 0.221 RESID 41 (A): 6.171 -0.593 ----- ----- ----- 0.303 RESID 42 (G): 3.575 ----- ----- ----- ----- -0.426 RESID 43 (K): 6.371 -0.308 ----- ----- ----- 0.131 RESID 44 (I): 0.748 0.063 ----- ----- ----- -0.070 RESID 45 (C): 0.428 0.300 ----- ----- ----- 0.288 RESID 46 (R): -1.316 -0.074 ----- ----- ----- -0.066 RESID 47 (I): -2.963 -0.175 ----- ----- ----- -0.527 RESID 48 (P): ----- -0.063 ----- ----- ----- ----- RESID 49 (R): -1.002 -0.233 ----- ----- ----- 0.129 RESID 50 (L): -0.352 -0.467 ----- ----- ----- 0.268 RESID 51 (D): -3.194 0.117 ----- ----- ----- 0.250 RESID 52 (M): 0.494 0.067 ----- ----- ----- -0.006 RESID 53 (P): ----- 0.098 ----- ----- ----- ----- RESID 54 (D): -4.468 -0.083 ----- ----- ----- -0.211 RESID 55 (D): -0.578 -0.234 ----- ----- ----- 0.102 RESID 56 (R): -3.097 0.127 ----- ----- ----- -0.203 RESID 57 (C): -0.861 0.324 ----- ----- ----- 0.333 RESID 58 (T): 3.912 0.250 ----- ----- ----- 1.563 RESID 59 (G): 5.759 ----- ----- ----- ----- 0.348 RESID 60 (Q): -0.216 0.260 ----- ----- ----- 0.381 RESID 61 (S): -0.819 -0.392 ----- ----- ----- -0.597 RESID 62 (A): 0.438 0.019 ----- ----- ----- 0.671 RESID 63 (D): 6.425 0.211 ----- ----- ----- 0.208 RESID 64 (C): 5.450 0.499 ----- ----- ----- 0.601 RESID 65 (P): ----- -0.226 ----- ----- ----- ----- RESID 66 (R): 6.672 -0.139 ----- ----- ----- -0.106 RESID 67 (Y): 8.376 0.115 ----- ----- ----- -0.083 DATA CS_STAT_INFO N RMS: 4.762 ppm Count: 60 Average Difference: -2.607 +/- 4.018 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 70 Average Difference: -0.070 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 60 Average Difference: -0.196 +/- 0.413 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 120.621 4.664 RESID 2 (K): H 8.331 8.331 7.802 0.529 RESID 3 (E): N 125.356 125.356 118.912 6.444 RESID 3 (E): HA 4.322 4.322 4.446 -0.124 RESID 3 (E): H 8.659 8.659 8.552 0.107 RESID 4 (C): N 123.773 123.773 118.442 5.331 RESID 4 (C): HA 4.975 4.975 4.657 0.318 RESID 4 (C): H 8.116 8.116 7.787 0.329 RESID 5 (D): N 123.756 123.756 124.284 -0.528 RESID 5 (D): HA 4.817 4.817 4.831 -0.014 RESID 5 (D): H 8.776 8.776 9.084 -0.308 RESID 6 (C): N 116.724 116.724 114.494 2.230 RESID 6 (C): HA 4.931 4.931 5.136 -0.205 RESID 6 (C): H 6.975 6.975 7.454 -0.479 RESID 7 (S): N 123.545 123.545 115.393 8.152 RESID 7 (S): HA 4.226 4.226 4.707 -0.481 RESID 7 (S): H 9.659 9.659 9.006 0.653 RESID 8 (S): N 119.712 119.712 118.190 1.522 RESID 8 (S): HA 5.137 5.137 4.925 0.212 RESID 8 (S): H 7.862 7.862 7.757 0.105 RESID 9 (P): HA 4.559 4.559 4.467 0.092 RESID 10 (E): N 120.855 120.855 118.167 2.688 RESID 10 (E): HA 4.294 4.294 4.275 0.019 RESID 10 (E): H 8.244 8.244 8.298 -0.054 RESID 11 (N): N 124.776 124.776 120.079 4.697 RESID 11 (N): HA 4.794 4.794 4.558 0.236 RESID 11 (N): H 7.260 7.260 8.283 -1.023 RESID 12 (P): HA 4.704 4.704 4.426 0.278 RESID 13 (C): N 121.945 121.945 116.659 5.286 RESID 13 (C): HA 4.648 4.648 4.232 0.416 RESID 13 (C): H 8.931 8.931 8.095 0.836 RESID 14 (C): N 116.460 116.460 118.811 -2.351 RESID 14 (C): HA 5.056 5.056 4.776 0.280 RESID 14 (C): H 7.543 7.543 8.011 -0.468 RESID 15 (D): N 125.197 125.197 126.389 -1.192 RESID 15 (D): HA 4.570 4.570 4.481 0.089 RESID 15 (D): H 8.212 8.212 8.784 -0.572 RESID 16 (A): N 135.341 135.341 128.277 7.064 RESID 16 (A): HA 4.148 4.148 4.013 0.135 RESID 16 (A): H 8.996 8.996 8.539 0.457 RESID 17 (A): N 109.481 109.481 122.035 -12.554 RESID 17 (A): HA 4.361 4.361 4.114 0.247 RESID 17 (A): H 8.669 8.669 8.207 0.462 RESID 18 (T): N 109.481 109.481 111.693 -2.212 RESID 18 (T): HA 4.445 4.445 4.345 0.100 RESID 18 (T): H 7.743 7.743 8.072 -0.329 RESID 19 (C): N 123.176 123.176 116.271 6.905 RESID 19 (C): HA 4.642 4.642 4.194 0.448 RESID 19 (C): H 8.601 8.601 7.372 1.229 RESID 20 (K): N 122.525 122.525 119.052 3.473 RESID 20 (K): HA 4.945 4.945 4.719 0.226 RESID 20 (K): H 7.964 7.964 7.444 0.520 RESID 21 (L): N 124.582 124.582 122.774 1.808 RESID 21 (L): HA 4.285 4.285 4.603 -0.318 RESID 21 (L): H 9.211 9.211 8.751 0.460 RESID 22 (R): N 126.604 126.604 125.636 0.968 RESID 22 (R): HA 4.448 4.448 4.363 0.085 RESID 22 (R): H 8.490 8.490 7.995 0.495 RESID 23 (P): HA 4.389 4.389 4.492 -0.103 RESID 24 (G): N 117.708 117.708 107.182 10.526 RESID 24 (G): H 8.830 8.830 8.425 0.405 RESID 25 (A): N 127.553 127.553 124.037 3.516 RESID 25 (A): HA 4.540 4.540 4.635 -0.095 RESID 25 (A): H 7.942 7.942 8.040 -0.098 RESID 26 (Q): N 122.086 122.086 119.556 2.530 RESID 26 (Q): HA 4.113 4.113 4.354 -0.241 RESID 26 (Q): H 8.827 8.827 8.995 -0.168 RESID 27 (C): N 117.409 117.409 114.358 3.051 RESID 27 (C): HA 4.555 4.555 5.483 -0.928 RESID 27 (C): H 7.805 7.805 7.255 0.550 RESID 28 (G): N 109.041 109.041 109.018 0.023 RESID 28 (G): H 9.163 9.163 8.798 0.365 RESID 29 (E): N 122.174 122.174 119.564 2.610 RESID 29 (E): HA 4.782 4.782 4.572 0.210 RESID 29 (E): H 7.844 7.844 7.761 0.083 RESID 30 (G): N 112.663 112.663 110.731 1.932 RESID 30 (G): H 8.391 8.391 8.373 0.018 RESID 31 (L): N 125.039 125.039 122.260 2.779 RESID 31 (L): HA 4.354 4.354 4.247 0.107 RESID 31 (L): H 8.960 8.960 8.741 0.219 RESID 32 (C): N 119.167 119.167 117.119 2.048 RESID 32 (C): HA 5.108 5.108 4.711 0.397 RESID 32 (C): H 8.467 8.467 8.182 0.285 RESID 33 (C): N 125.303 125.303 121.222 4.081 RESID 33 (C): HA 5.291 5.291 5.461 -0.170 RESID 33 (C): H 7.365 7.365 7.998 -0.633 RESID 34 (E): N 132.652 132.652 127.664 4.988 RESID 34 (E): HA 4.682 4.682 4.649 0.033 RESID 34 (E): H 9.742 9.742 8.987 0.755 RESID 35 (Q): N 129.593 129.593 120.247 9.346 RESID 35 (Q): HA 3.999 3.999 3.938 0.061 RESID 35 (Q): H 9.453 9.453 8.975 0.478 RESID 36 (C): N 109.569 109.569 111.511 -1.942 RESID 36 (C): HA 4.801 4.801 4.279 0.522 RESID 36 (C): H 8.492 8.492 8.522 -0.030 RESID 37 (K): N 125.110 125.110 117.597 7.513 RESID 37 (K): HA 4.703 4.703 4.246 0.457 RESID 37 (K): H 8.024 8.024 7.606 0.418 RESID 38 (F): N 123.897 123.897 118.961 4.936 RESID 38 (F): HA 5.141 5.141 5.058 0.083 RESID 38 (F): H 8.276 8.276 7.930 0.346 RESID 39 (S): N 125.655 125.655 119.214 6.441 RESID 39 (S): HA 4.274 4.274 4.292 -0.018 RESID 39 (S): H 9.044 9.044 8.936 0.108 RESID 40 (R): N 125.848 125.848 118.264 7.584 RESID 40 (R): HA 4.101 4.101 4.556 -0.455 RESID 40 (R): H 8.573 8.573 8.044 0.529 RESID 41 (A): N 127.729 127.729 123.035 4.694 RESID 41 (A): HA 3.724 3.724 4.184 -0.460 RESID 41 (A): H 8.501 8.501 8.503 -0.002 RESID 42 (G): N 114.579 114.579 112.068 2.511 RESID 42 (G): H 8.619 8.619 9.213 -0.594 RESID 43 (K): N 126.780 126.780 120.992 5.788 RESID 43 (K): HA 4.149 4.149 4.455 -0.306 RESID 43 (K): H 7.535 7.535 7.490 0.045 RESID 44 (I): N 128.670 128.670 127.303 1.367 RESID 44 (I): HA 4.225 4.225 4.066 0.159 RESID 44 (I): H 8.700 8.700 8.682 0.018 RESID 45 (C): N 122.700 122.700 122.527 0.173 RESID 45 (C): HA 5.069 5.069 4.647 0.422 RESID 45 (C): H 9.130 9.130 8.943 0.187 RESID 46 (R): N 120.710 120.710 119.900 0.810 RESID 46 (R): HA 4.443 4.443 4.599 -0.156 RESID 46 (R): H 7.630 7.630 7.739 -0.109 RESID 47 (I): N 124.200 124.200 124.192 0.008 RESID 47 (I): HA 4.465 4.465 4.545 -0.080 RESID 47 (I): H 8.240 8.240 8.278 -0.038 RESID 48 (P): HA 4.405 4.405 4.707 -0.302 RESID 49 (R): N 118.730 118.730 118.163 0.567 RESID 49 (R): HA 4.381 4.381 4.436 -0.055 RESID 49 (R): H 8.410 8.410 8.772 -0.362 RESID 50 (L): N 120.220 120.220 117.606 2.614 RESID 50 (L): HA 4.112 4.112 4.865 -0.753 RESID 50 (L): H 8.270 8.270 7.571 0.699 RESID 51 (D): N 116.240 116.240 121.647 -5.407 RESID 51 (D): HA 4.440 4.440 4.609 -0.169 RESID 51 (D): H 8.580 8.580 8.364 0.216 RESID 52 (M): N 118.970 118.970 121.295 -2.325 RESID 52 (M): HA 4.902 4.902 4.858 0.044 RESID 52 (M): H 7.680 7.680 7.996 -0.316 RESID 53 (P): HA 4.420 4.420 4.655 -0.235 RESID 54 (D): N 118.730 118.730 119.766 -1.036 RESID 54 (D): HA 4.538 4.538 4.655 -0.117 RESID 54 (D): H 8.110 8.110 8.234 -0.124 RESID 55 (D): N 120.960 120.960 124.257 -3.297 RESID 55 (D): HA 4.936 4.936 4.846 0.090 RESID 55 (D): H 8.420 8.420 8.453 -0.033 RESID 56 (R): N 118.970 118.970 121.057 -2.087 RESID 56 (R): HA 5.270 5.270 5.245 0.025 RESID 56 (R): H 8.270 8.270 8.259 0.011 RESID 57 (C): N 119.220 119.220 117.023 2.197 RESID 57 (C): HA 4.803 4.803 4.740 0.063 RESID 57 (C): H 9.260 9.260 8.800 0.460 RESID 58 (T): N 117.445 117.445 112.214 5.231 RESID 58 (T): HA 4.442 4.442 4.178 0.264 RESID 58 (T): H 10.180 10.180 8.788 1.392 RESID 59 (G): N 115.880 115.880 110.001 5.879 RESID 59 (G): H 8.546 8.546 8.360 0.186 RESID 60 (Q): N 119.027 119.027 119.516 -0.489 RESID 60 (Q): HA 4.298 4.298 4.166 0.132 RESID 60 (Q): H 7.986 7.986 7.593 0.393 RESID 61 (S): N 114.913 114.913 115.838 -0.925 RESID 61 (S): HA 3.880 3.880 4.024 -0.144 RESID 61 (S): H 6.630 6.630 7.325 -0.695 RESID 62 (A): N 129.628 129.628 128.157 1.471 RESID 62 (A): HA 4.435 4.435 4.505 -0.070 RESID 62 (A): H 9.027 9.027 8.466 0.561 RESID 63 (D): N 121.506 121.506 116.042 5.464 RESID 63 (D): HA 4.895 4.895 4.675 0.220 RESID 63 (D): H 8.080 8.080 8.042 0.038 RESID 64 (C): N 125.936 125.936 121.221 4.715 RESID 64 (C): HA 5.403 5.403 4.680 0.723 RESID 64 (C): H 8.924 8.924 8.399 0.525 RESID 65 (P): HA 4.375 4.375 4.535 -0.160 RESID 66 (R): N 123.580 123.580 117.884 5.696 RESID 66 (R): HA 4.362 4.362 4.330 0.032 RESID 66 (R): H 8.203 8.203 8.285 -0.082 RESID 67 (Y): N 128.872 128.872 121.134 7.738 RESID 67 (Y): HA 4.459 4.459 4.459 0.000 RESID 67 (Y): H 8.650 8.650 8.537 0.113 N HA C CA CB H RESID 3 (E): 6.444 -0.124 ----- ----- ----- 0.107 RESID 4 (C): 5.331 0.318 ----- ----- ----- 0.329 RESID 5 (D): -0.528 -0.014 ----- ----- ----- -0.308 RESID 6 (C): 2.230 -0.205 ----- ----- ----- -0.479 RESID 7 (S): 8.152 -0.481 ----- ----- ----- 0.653 RESID 8 (S): 1.522 0.212 ----- ----- ----- 0.105 RESID 9 (P): ----- 0.092 ----- ----- ----- ----- RESID 10 (E): 2.688 0.019 ----- ----- ----- -0.054 RESID 11 (N): 4.697 0.236 ----- ----- ----- -1.023 RESID 12 (P): ----- 0.278 ----- ----- ----- ----- RESID 13 (C): 5.286 0.416 ----- ----- ----- 0.836 RESID 14 (C): -2.351 0.280 ----- ----- ----- -0.468 RESID 15 (D): -1.192 0.089 ----- ----- ----- -0.572 RESID 16 (A): 7.064 0.135 ----- ----- ----- 0.457 RESID 17 (A): -12.554 0.247 ----- ----- ----- 0.462 RESID 18 (T): -2.212 0.100 ----- ----- ----- -0.329 RESID 19 (C): 6.905 0.448 ----- ----- ----- 1.229 RESID 20 (K): 3.473 0.226 ----- ----- ----- 0.520 RESID 21 (L): 1.808 -0.318 ----- ----- ----- 0.460 RESID 22 (R): 0.968 0.085 ----- ----- ----- 0.495 RESID 23 (P): ----- -0.103 ----- ----- ----- ----- RESID 24 (G): 10.526 ----- ----- ----- ----- 0.405 RESID 25 (A): 3.516 -0.095 ----- ----- ----- -0.098 RESID 26 (Q): 2.530 -0.241 ----- ----- ----- -0.168 RESID 27 (C): 3.051 -0.928 ----- ----- ----- 0.550 RESID 28 (G): 0.023 ----- ----- ----- ----- 0.365 RESID 29 (E): 2.610 0.210 ----- ----- ----- 0.083 RESID 30 (G): 1.932 ----- ----- ----- ----- 0.018 RESID 31 (L): 2.779 0.107 ----- ----- ----- 0.219 RESID 32 (C): 2.048 0.397 ----- ----- ----- 0.285 RESID 33 (C): 4.081 -0.170 ----- ----- ----- -0.633 RESID 34 (E): 4.988 0.033 ----- ----- ----- 0.755 RESID 35 (Q): 9.346 0.061 ----- ----- ----- 0.478 RESID 36 (C): -1.942 0.522 ----- ----- ----- -0.030 RESID 37 (K): 7.513 0.457 ----- ----- ----- 0.418 RESID 38 (F): 4.936 0.083 ----- ----- ----- 0.346 RESID 39 (S): 6.441 -0.018 ----- ----- ----- 0.108 RESID 40 (R): 7.584 -0.455 ----- ----- ----- 0.529 RESID 41 (A): 4.694 -0.460 ----- ----- ----- -0.002 RESID 42 (G): 2.511 ----- ----- ----- ----- -0.594 RESID 43 (K): 5.788 -0.306 ----- ----- ----- 0.045 RESID 44 (I): 1.367 0.159 ----- ----- ----- 0.018 RESID 45 (C): 0.173 0.422 ----- ----- ----- 0.187 RESID 46 (R): 0.810 -0.156 ----- ----- ----- -0.109 RESID 47 (I): 0.008 -0.080 ----- ----- ----- -0.038 RESID 48 (P): ----- -0.302 ----- ----- ----- ----- RESID 49 (R): 0.567 -0.055 ----- ----- ----- -0.362 RESID 50 (L): 2.614 -0.753 ----- ----- ----- 0.699 RESID 51 (D): -5.407 -0.169 ----- ----- ----- 0.216 RESID 52 (M): -2.325 0.044 ----- ----- ----- -0.316 RESID 53 (P): ----- -0.235 ----- ----- ----- ----- RESID 54 (D): -1.036 -0.117 ----- ----- ----- -0.124 RESID 55 (D): -3.297 0.090 ----- ----- ----- -0.033 RESID 56 (R): -2.087 0.025 ----- ----- ----- 0.011 RESID 57 (C): 2.197 0.063 ----- ----- ----- 0.460 RESID 58 (T): 5.231 0.264 ----- ----- ----- 1.392 RESID 59 (G): 5.879 ----- ----- ----- ----- 0.186 RESID 60 (Q): -0.489 0.132 ----- ----- ----- 0.393 RESID 61 (S): -0.925 -0.144 ----- ----- ----- -0.695 RESID 62 (A): 1.471 -0.070 ----- ----- ----- 0.561 RESID 63 (D): 5.464 0.220 ----- ----- ----- 0.038 RESID 64 (C): 4.715 0.723 ----- ----- ----- 0.525 RESID 65 (P): ----- -0.160 ----- ----- ----- ----- RESID 66 (R): 5.696 0.032 ----- ----- ----- -0.082 RESID 67 (Y): 7.738 0.000 ----- ----- ----- 0.113 DATA CS_STAT_INFO N RMS: 4.685 ppm Count: 60 Average Difference: -2.595 +/- 3.933 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 70 Average Difference: -0.068 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 60 Average Difference: -0.151 +/- 0.452 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 122.411 2.874 RESID 2 (K): H 8.331 8.331 8.148 0.183 RESID 3 (E): N 125.356 125.356 121.415 3.941 RESID 3 (E): HA 4.322 4.322 4.371 -0.049 RESID 3 (E): H 8.659 8.659 8.601 0.058 RESID 4 (C): N 123.773 123.773 119.444 4.329 RESID 4 (C): HA 4.975 4.975 4.719 0.256 RESID 4 (C): H 8.116 8.116 7.871 0.245 RESID 5 (D): N 123.756 123.756 126.234 -2.478 RESID 5 (D): HA 4.817 4.817 4.862 -0.045 RESID 5 (D): H 8.776 8.776 8.558 0.218 RESID 6 (C): N 116.724 116.724 113.930 2.794 RESID 6 (C): HA 4.931 4.931 5.137 -0.206 RESID 6 (C): H 6.975 6.975 7.452 -0.477 RESID 7 (S): N 123.545 123.545 113.343 10.202 RESID 7 (S): HA 4.226 4.226 4.599 -0.373 RESID 7 (S): H 9.659 9.659 8.551 1.108 RESID 8 (S): N 119.712 119.712 119.363 0.349 RESID 8 (S): HA 5.137 5.137 4.972 0.165 RESID 8 (S): H 7.862 7.862 7.703 0.159 RESID 9 (P): HA 4.559 4.559 4.428 0.131 RESID 10 (E): N 120.855 120.855 118.079 2.776 RESID 10 (E): HA 4.294 4.294 4.521 -0.227 RESID 10 (E): H 8.244 8.244 8.178 0.066 RESID 11 (N): N 124.776 124.776 120.325 4.451 RESID 11 (N): HA 4.794 4.794 5.181 -0.387 RESID 11 (N): H 7.260 7.260 8.041 -0.781 RESID 12 (P): HA 4.704 4.704 4.501 0.203 RESID 13 (C): N 121.945 121.945 115.816 6.129 RESID 13 (C): HA 4.648 4.648 4.182 0.466 RESID 13 (C): H 8.931 8.931 8.644 0.287 RESID 14 (C): N 116.460 116.460 116.542 -0.082 RESID 14 (C): HA 5.056 5.056 5.158 -0.102 RESID 14 (C): H 7.543 7.543 7.662 -0.119 RESID 15 (D): N 125.197 125.197 125.662 -0.465 RESID 15 (D): HA 4.570 4.570 4.745 -0.175 RESID 15 (D): H 8.212 8.212 8.560 -0.348 RESID 16 (A): N 135.341 135.341 126.821 8.520 RESID 16 (A): HA 4.148 4.148 4.078 0.070 RESID 16 (A): H 8.996 8.996 8.554 0.442 RESID 17 (A): N 109.481 109.481 120.359 -10.878 RESID 17 (A): HA 4.361 4.361 4.064 0.297 RESID 17 (A): H 8.669 8.669 8.350 0.319 RESID 18 (T): N 109.481 109.481 106.716 2.765 RESID 18 (T): HA 4.445 4.445 4.265 0.180 RESID 18 (T): H 7.743 7.743 7.675 0.068 RESID 19 (C): N 123.176 123.176 120.821 2.355 RESID 19 (C): HA 4.642 4.642 4.080 0.562 RESID 19 (C): H 8.601 8.601 8.415 0.186 RESID 20 (K): N 122.525 122.525 118.442 4.083 RESID 20 (K): HA 4.945 4.945 4.844 0.101 RESID 20 (K): H 7.964 7.964 7.632 0.332 RESID 21 (L): N 124.582 124.582 118.531 6.051 RESID 21 (L): HA 4.285 4.285 5.138 -0.853 RESID 21 (L): H 9.211 9.211 8.131 1.080 RESID 22 (R): N 126.604 126.604 120.778 5.826 RESID 22 (R): HA 4.448 4.448 4.793 -0.345 RESID 22 (R): H 8.490 8.490 8.444 0.046 RESID 23 (P): HA 4.389 4.389 4.286 0.103 RESID 24 (G): N 117.708 117.708 109.623 8.085 RESID 24 (G): H 8.830 8.830 8.714 0.116 RESID 25 (A): N 127.553 127.553 123.048 4.505 RESID 25 (A): HA 4.540 4.540 4.396 0.144 RESID 25 (A): H 7.942 7.942 7.335 0.607 RESID 26 (Q): N 122.086 122.086 116.383 5.703 RESID 26 (Q): HA 4.113 4.113 4.329 -0.216 RESID 26 (Q): H 8.827 8.827 8.126 0.701 RESID 27 (C): N 117.409 117.409 115.881 1.528 RESID 27 (C): HA 4.555 4.555 5.442 -0.887 RESID 27 (C): H 7.805 7.805 7.957 -0.152 RESID 28 (G): N 109.041 109.041 107.921 1.120 RESID 28 (G): H 9.163 9.163 8.395 0.768 RESID 29 (E): N 122.174 122.174 120.388 1.786 RESID 29 (E): HA 4.782 4.782 4.631 0.151 RESID 29 (E): H 7.844 7.844 7.464 0.380 RESID 30 (G): N 112.663 112.663 108.844 3.819 RESID 30 (G): H 8.391 8.391 8.225 0.166 RESID 31 (L): N 125.039 125.039 121.023 4.016 RESID 31 (L): HA 4.354 4.354 4.235 0.119 RESID 31 (L): H 8.960 8.960 8.515 0.445 RESID 32 (C): N 119.167 119.167 114.884 4.283 RESID 32 (C): HA 5.108 5.108 4.837 0.271 RESID 32 (C): H 8.467 8.467 8.535 -0.068 RESID 33 (C): N 125.303 125.303 121.483 3.820 RESID 33 (C): HA 5.291 5.291 5.403 -0.112 RESID 33 (C): H 7.365 7.365 8.066 -0.701 RESID 34 (E): N 132.652 132.652 125.800 6.852 RESID 34 (E): HA 4.682 4.682 4.582 0.100 RESID 34 (E): H 9.742 9.742 8.990 0.752 RESID 35 (Q): N 129.593 129.593 121.336 8.257 RESID 35 (Q): HA 3.999 3.999 3.950 0.049 RESID 35 (Q): H 9.453 9.453 9.163 0.290 RESID 36 (C): N 109.569 109.569 110.433 -0.864 RESID 36 (C): HA 4.801 4.801 4.143 0.658 RESID 36 (C): H 8.492 8.492 8.542 -0.050 RESID 37 (K): N 125.110 125.110 118.660 6.450 RESID 37 (K): HA 4.703 4.703 4.468 0.235 RESID 37 (K): H 8.024 8.024 7.462 0.562 RESID 38 (F): N 123.897 123.897 120.579 3.318 RESID 38 (F): HA 5.141 5.141 4.821 0.320 RESID 38 (F): H 8.276 8.276 7.785 0.491 RESID 39 (S): N 125.655 125.655 120.183 5.472 RESID 39 (S): HA 4.274 4.274 4.512 -0.238 RESID 39 (S): H 9.044 9.044 9.205 -0.161 RESID 40 (R): N 125.848 125.848 121.998 3.850 RESID 40 (R): HA 4.101 4.101 4.136 -0.035 RESID 40 (R): H 8.573 8.573 8.492 0.081 RESID 41 (A): N 127.729 127.729 122.600 5.129 RESID 41 (A): HA 3.724 3.724 4.470 -0.746 RESID 41 (A): H 8.501 8.501 8.033 0.468 RESID 42 (G): N 114.579 114.579 110.629 3.950 RESID 42 (G): H 8.619 8.619 9.229 -0.610 RESID 43 (K): N 126.780 126.780 121.704 5.076 RESID 43 (K): HA 4.149 4.149 4.347 -0.198 RESID 43 (K): H 7.535 7.535 7.398 0.137 RESID 44 (I): N 128.670 128.670 127.550 1.120 RESID 44 (I): HA 4.225 4.225 4.042 0.183 RESID 44 (I): H 8.700 8.700 8.548 0.152 RESID 45 (C): N 122.700 122.700 123.124 -0.424 RESID 45 (C): HA 5.069 5.069 4.688 0.381 RESID 45 (C): H 9.130 9.130 9.227 -0.097 RESID 46 (R): N 120.710 120.710 120.380 0.330 RESID 46 (R): HA 4.443 4.443 4.629 -0.186 RESID 46 (R): H 7.630 7.630 8.004 -0.374 RESID 47 (I): N 124.200 124.200 125.946 -1.746 RESID 47 (I): HA 4.465 4.465 4.683 -0.218 RESID 47 (I): H 8.240 8.240 8.623 -0.383 RESID 48 (P): HA 4.405 4.405 4.492 -0.087 RESID 49 (R): N 118.730 118.730 116.875 1.855 RESID 49 (R): HA 4.381 4.381 4.472 -0.091 RESID 49 (R): H 8.410 8.410 7.690 0.720 RESID 50 (L): N 120.220 120.220 123.469 -3.249 RESID 50 (L): HA 4.112 4.112 4.323 -0.211 RESID 50 (L): H 8.270 8.270 8.731 -0.461 RESID 51 (D): N 116.240 116.240 117.496 -1.256 RESID 51 (D): HA 4.440 4.440 4.582 -0.142 RESID 51 (D): H 8.580 8.580 8.271 0.309 RESID 52 (M): N 118.970 118.970 116.820 2.150 RESID 52 (M): HA 4.902 4.902 4.843 0.059 RESID 52 (M): H 7.680 7.680 7.682 -0.002 RESID 53 (P): HA 4.420 4.420 4.444 -0.024 RESID 54 (D): N 118.730 118.730 121.348 -2.618 RESID 54 (D): HA 4.538 4.538 4.554 -0.016 RESID 54 (D): H 8.110 8.110 8.229 -0.119 RESID 55 (D): N 120.960 120.960 121.695 -0.735 RESID 55 (D): HA 4.936 4.936 4.901 0.035 RESID 55 (D): H 8.420 8.420 8.890 -0.470 RESID 56 (R): N 118.970 118.970 122.712 -3.742 RESID 56 (R): HA 5.270 5.270 5.148 0.122 RESID 56 (R): H 8.270 8.270 8.109 0.161 RESID 57 (C): N 119.220 119.220 120.235 -1.015 RESID 57 (C): HA 4.803 4.803 4.586 0.217 RESID 57 (C): H 9.260 9.260 9.039 0.221 RESID 58 (T): N 117.445 117.445 113.864 3.581 RESID 58 (T): HA 4.442 4.442 4.164 0.278 RESID 58 (T): H 10.180 10.180 8.737 1.443 RESID 59 (G): N 115.880 115.880 108.882 6.998 RESID 59 (G): H 8.546 8.546 8.092 0.454 RESID 60 (Q): N 119.027 119.027 120.169 -1.142 RESID 60 (Q): HA 4.298 4.298 4.265 0.033 RESID 60 (Q): H 7.986 7.986 7.812 0.174 RESID 61 (S): N 114.913 114.913 116.787 -1.874 RESID 61 (S): HA 3.880 3.880 4.158 -0.278 RESID 61 (S): H 6.630 6.630 7.345 -0.715 RESID 62 (A): N 129.628 129.628 127.331 2.297 RESID 62 (A): HA 4.435 4.435 4.579 -0.144 RESID 62 (A): H 9.027 9.027 8.416 0.611 RESID 63 (D): N 121.506 121.506 116.754 4.752 RESID 63 (D): HA 4.895 4.895 4.796 0.099 RESID 63 (D): H 8.080 8.080 8.156 -0.076 RESID 64 (C): N 125.936 125.936 120.456 5.480 RESID 64 (C): HA 5.403 5.403 4.769 0.634 RESID 64 (C): H 8.924 8.924 8.479 0.445 RESID 65 (P): HA 4.375 4.375 4.601 -0.226 RESID 66 (R): N 123.580 123.580 118.071 5.509 RESID 66 (R): HA 4.362 4.362 4.462 -0.100 RESID 66 (R): H 8.203 8.203 8.106 0.097 RESID 67 (Y): N 128.872 128.872 122.459 6.413 RESID 67 (Y): HA 4.459 4.459 4.616 -0.157 RESID 67 (Y): H 8.650 8.650 8.440 0.210 N HA C CA CB H RESID 3 (E): 3.941 -0.049 ----- ----- ----- 0.058 RESID 4 (C): 4.329 0.256 ----- ----- ----- 0.245 RESID 5 (D): -2.478 -0.045 ----- ----- ----- 0.218 RESID 6 (C): 2.794 -0.206 ----- ----- ----- -0.477 RESID 7 (S): 10.202 -0.373 ----- ----- ----- 1.108 RESID 8 (S): 0.349 0.165 ----- ----- ----- 0.159 RESID 9 (P): ----- 0.131 ----- ----- ----- ----- RESID 10 (E): 2.776 -0.227 ----- ----- ----- 0.066 RESID 11 (N): 4.451 -0.387 ----- ----- ----- -0.781 RESID 12 (P): ----- 0.203 ----- ----- ----- ----- RESID 13 (C): 6.129 0.466 ----- ----- ----- 0.287 RESID 14 (C): -0.082 -0.102 ----- ----- ----- -0.119 RESID 15 (D): -0.465 -0.175 ----- ----- ----- -0.348 RESID 16 (A): 8.520 0.070 ----- ----- ----- 0.442 RESID 17 (A): -10.878 0.297 ----- ----- ----- 0.319 RESID 18 (T): 2.765 0.180 ----- ----- ----- 0.068 RESID 19 (C): 2.355 0.562 ----- ----- ----- 0.186 RESID 20 (K): 4.083 0.101 ----- ----- ----- 0.332 RESID 21 (L): 6.051 -0.853 ----- ----- ----- 1.080 RESID 22 (R): 5.826 -0.345 ----- ----- ----- 0.046 RESID 23 (P): ----- 0.103 ----- ----- ----- ----- RESID 24 (G): 8.085 ----- ----- ----- ----- 0.116 RESID 25 (A): 4.505 0.144 ----- ----- ----- 0.607 RESID 26 (Q): 5.703 -0.216 ----- ----- ----- 0.701 RESID 27 (C): 1.528 -0.887 ----- ----- ----- -0.152 RESID 28 (G): 1.120 ----- ----- ----- ----- 0.768 RESID 29 (E): 1.786 0.151 ----- ----- ----- 0.380 RESID 30 (G): 3.819 ----- ----- ----- ----- 0.166 RESID 31 (L): 4.016 0.119 ----- ----- ----- 0.445 RESID 32 (C): 4.283 0.271 ----- ----- ----- -0.068 RESID 33 (C): 3.820 -0.112 ----- ----- ----- -0.701 RESID 34 (E): 6.852 0.100 ----- ----- ----- 0.752 RESID 35 (Q): 8.257 0.049 ----- ----- ----- 0.290 RESID 36 (C): -0.864 0.658 ----- ----- ----- -0.050 RESID 37 (K): 6.450 0.235 ----- ----- ----- 0.562 RESID 38 (F): 3.318 0.320 ----- ----- ----- 0.491 RESID 39 (S): 5.472 -0.238 ----- ----- ----- -0.161 RESID 40 (R): 3.850 -0.035 ----- ----- ----- 0.081 RESID 41 (A): 5.129 -0.746 ----- ----- ----- 0.468 RESID 42 (G): 3.950 ----- ----- ----- ----- -0.610 RESID 43 (K): 5.076 -0.198 ----- ----- ----- 0.137 RESID 44 (I): 1.120 0.183 ----- ----- ----- 0.152 RESID 45 (C): -0.424 0.381 ----- ----- ----- -0.097 RESID 46 (R): 0.330 -0.186 ----- ----- ----- -0.374 RESID 47 (I): -1.746 -0.218 ----- ----- ----- -0.383 RESID 48 (P): ----- -0.087 ----- ----- ----- ----- RESID 49 (R): 1.855 -0.091 ----- ----- ----- 0.720 RESID 50 (L): -3.249 -0.211 ----- ----- ----- -0.461 RESID 51 (D): -1.256 -0.142 ----- ----- ----- 0.309 RESID 52 (M): 2.150 0.059 ----- ----- ----- -0.002 RESID 53 (P): ----- -0.024 ----- ----- ----- ----- RESID 54 (D): -2.618 -0.016 ----- ----- ----- -0.119 RESID 55 (D): -0.735 0.035 ----- ----- ----- -0.470 RESID 56 (R): -3.742 0.122 ----- ----- ----- 0.161 RESID 57 (C): -1.015 0.217 ----- ----- ----- 0.221 RESID 58 (T): 3.581 0.278 ----- ----- ----- 1.443 RESID 59 (G): 6.998 ----- ----- ----- ----- 0.454 RESID 60 (Q): -1.142 0.033 ----- ----- ----- 0.174 RESID 61 (S): -1.874 -0.278 ----- ----- ----- -0.715 RESID 62 (A): 2.297 -0.144 ----- ----- ----- 0.611 RESID 63 (D): 4.752 0.099 ----- ----- ----- -0.076 RESID 64 (C): 5.480 0.634 ----- ----- ----- 0.445 RESID 65 (P): ----- -0.226 ----- ----- ----- ----- RESID 66 (R): 5.509 -0.100 ----- ----- ----- 0.097 RESID 67 (Y): 6.413 -0.157 ----- ----- ----- 0.210 DATA CS_STAT_INFO N RMS: 4.528 ppm Count: 60 Average Difference: -2.706 +/- 3.661 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 70 Average Difference: -0.021 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 60 Average Difference: -0.160 +/- 0.445 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 125.727 -0.442 RESID 2 (K): H 8.331 8.331 8.538 -0.207 RESID 3 (E): N 125.356 125.356 121.710 3.646 RESID 3 (E): HA 4.322 4.322 4.269 0.053 RESID 3 (E): H 8.659 8.659 8.637 0.022 RESID 4 (C): N 123.773 123.773 118.134 5.639 RESID 4 (C): HA 4.975 4.975 4.758 0.217 RESID 4 (C): H 8.116 8.116 7.824 0.292 RESID 5 (D): N 123.756 123.756 126.740 -2.984 RESID 5 (D): HA 4.817 4.817 4.771 0.046 RESID 5 (D): H 8.776 8.776 8.362 0.414 RESID 6 (C): N 116.724 116.724 115.420 1.304 RESID 6 (C): HA 4.931 4.931 4.806 0.125 RESID 6 (C): H 6.975 6.975 7.372 -0.397 RESID 7 (S): N 123.545 123.545 115.373 8.172 RESID 7 (S): HA 4.226 4.226 4.513 -0.287 RESID 7 (S): H 9.659 9.659 8.694 0.965 RESID 8 (S): N 119.712 119.712 117.338 2.374 RESID 8 (S): HA 5.137 5.137 4.855 0.282 RESID 8 (S): H 7.862 7.862 7.683 0.179 RESID 9 (P): HA 4.559 4.559 4.472 0.087 RESID 10 (E): N 120.855 120.855 119.051 1.804 RESID 10 (E): HA 4.294 4.294 4.451 -0.157 RESID 10 (E): H 8.244 8.244 8.183 0.061 RESID 11 (N): N 124.776 124.776 118.727 6.049 RESID 11 (N): HA 4.794 4.794 5.032 -0.238 RESID 11 (N): H 7.260 7.260 7.836 -0.576 RESID 12 (P): HA 4.704 4.704 4.507 0.197 RESID 13 (C): N 121.945 121.945 117.054 4.891 RESID 13 (C): HA 4.648 4.648 4.623 0.025 RESID 13 (C): H 8.931 8.931 7.952 0.979 RESID 14 (C): N 116.460 116.460 118.577 -2.117 RESID 14 (C): HA 5.056 5.056 4.565 0.491 RESID 14 (C): H 7.543 7.543 7.268 0.275 RESID 15 (D): N 125.197 125.197 124.510 0.687 RESID 15 (D): HA 4.570 4.570 4.806 -0.236 RESID 15 (D): H 8.212 8.212 9.074 -0.862 RESID 16 (A): N 135.341 135.341 129.079 6.262 RESID 16 (A): HA 4.148 4.148 3.950 0.198 RESID 16 (A): H 8.996 8.996 8.495 0.501 RESID 17 (A): N 109.481 109.481 119.705 -10.224 RESID 17 (A): HA 4.361 4.361 4.117 0.244 RESID 17 (A): H 8.669 8.669 8.140 0.529 RESID 18 (T): N 109.481 109.481 105.191 4.290 RESID 18 (T): HA 4.445 4.445 4.469 -0.024 RESID 18 (T): H 7.743 7.743 7.622 0.121 RESID 19 (C): N 123.176 123.176 119.909 3.267 RESID 19 (C): HA 4.642 4.642 4.026 0.616 RESID 19 (C): H 8.601 8.601 8.696 -0.095 RESID 20 (K): N 122.525 122.525 117.309 5.216 RESID 20 (K): HA 4.945 4.945 4.732 0.213 RESID 20 (K): H 7.964 7.964 7.499 0.465 RESID 21 (L): N 124.582 124.582 121.360 3.222 RESID 21 (L): HA 4.285 4.285 4.739 -0.454 RESID 21 (L): H 9.211 9.211 8.690 0.521 RESID 22 (R): N 126.604 126.604 124.358 2.246 RESID 22 (R): HA 4.448 4.448 4.366 0.082 RESID 22 (R): H 8.490 8.490 8.161 0.329 RESID 23 (P): HA 4.389 4.389 4.509 -0.120 RESID 24 (G): N 117.708 117.708 107.585 10.123 RESID 24 (G): H 8.830 8.830 8.429 0.401 RESID 25 (A): N 127.553 127.553 122.922 4.631 RESID 25 (A): HA 4.540 4.540 4.462 0.078 RESID 25 (A): H 7.942 7.942 8.036 -0.094 RESID 26 (Q): N 122.086 122.086 118.979 3.107 RESID 26 (Q): HA 4.113 4.113 4.318 -0.205 RESID 26 (Q): H 8.827 8.827 8.746 0.081 RESID 27 (C): N 117.409 117.409 116.021 1.388 RESID 27 (C): HA 4.555 4.555 4.918 -0.363 RESID 27 (C): H 7.805 7.805 7.434 0.371 RESID 28 (G): N 109.041 109.041 109.253 -0.212 RESID 28 (G): H 9.163 9.163 8.342 0.821 RESID 29 (E): N 122.174 122.174 119.302 2.872 RESID 29 (E): HA 4.782 4.782 4.529 0.253 RESID 29 (E): H 7.844 7.844 7.983 -0.139 RESID 30 (G): N 112.663 112.663 109.876 2.787 RESID 30 (G): H 8.391 8.391 8.317 0.074 RESID 31 (L): N 125.039 125.039 120.380 4.659 RESID 31 (L): HA 4.354 4.354 4.156 0.198 RESID 31 (L): H 8.960 8.960 8.700 0.260 RESID 32 (C): N 119.167 119.167 116.740 2.427 RESID 32 (C): HA 5.108 5.108 4.646 0.462 RESID 32 (C): H 8.467 8.467 8.011 0.456 RESID 33 (C): N 125.303 125.303 121.275 4.028 RESID 33 (C): HA 5.291 5.291 5.273 0.018 RESID 33 (C): H 7.365 7.365 8.338 -0.973 RESID 34 (E): N 132.652 132.652 126.062 6.590 RESID 34 (E): HA 4.682 4.682 4.634 0.048 RESID 34 (E): H 9.742 9.742 9.024 0.718 RESID 35 (Q): N 129.593 129.593 126.334 3.259 RESID 35 (Q): HA 3.999 3.999 4.016 -0.017 RESID 35 (Q): H 9.453 9.453 9.073 0.380 RESID 36 (C): N 109.569 109.569 110.530 -0.961 RESID 36 (C): HA 4.801 4.801 4.297 0.504 RESID 36 (C): H 8.492 8.492 8.604 -0.112 RESID 37 (K): N 125.110 125.110 117.557 7.553 RESID 37 (K): HA 4.703 4.703 4.860 -0.157 RESID 37 (K): H 8.024 8.024 7.213 0.811 RESID 38 (F): N 123.897 123.897 119.314 4.583 RESID 38 (F): HA 5.141 5.141 4.620 0.521 RESID 38 (F): H 8.276 8.276 8.161 0.115 RESID 39 (S): N 125.655 125.655 119.048 6.607 RESID 39 (S): HA 4.274 4.274 4.341 -0.067 RESID 39 (S): H 9.044 9.044 8.868 0.176 RESID 40 (R): N 125.848 125.848 119.875 5.973 RESID 40 (R): HA 4.101 4.101 4.498 -0.397 RESID 40 (R): H 8.573 8.573 8.457 0.116 RESID 41 (A): N 127.729 127.729 122.814 4.915 RESID 41 (A): HA 3.724 3.724 4.477 -0.753 RESID 41 (A): H 8.501 8.501 8.303 0.198 RESID 42 (G): N 114.579 114.579 113.444 1.135 RESID 42 (G): H 8.619 8.619 9.318 -0.699 RESID 43 (K): N 126.780 126.780 120.881 5.899 RESID 43 (K): HA 4.149 4.149 4.663 -0.514 RESID 43 (K): H 7.535 7.535 7.453 0.082 RESID 44 (I): N 128.670 128.670 127.396 1.274 RESID 44 (I): HA 4.225 4.225 4.155 0.070 RESID 44 (I): H 8.700 8.700 8.758 -0.058 RESID 45 (C): N 122.700 122.700 121.417 1.283 RESID 45 (C): HA 5.069 5.069 4.800 0.269 RESID 45 (C): H 9.130 9.130 9.101 0.029 RESID 46 (R): N 120.710 120.710 121.864 -1.154 RESID 46 (R): HA 4.443 4.443 4.545 -0.102 RESID 46 (R): H 7.630 7.630 7.668 -0.038 RESID 47 (I): N 124.200 124.200 125.325 -1.125 RESID 47 (I): HA 4.465 4.465 4.439 0.026 RESID 47 (I): H 8.240 8.240 8.596 -0.356 RESID 48 (P): HA 4.405 4.405 4.526 -0.121 RESID 49 (R): N 118.730 118.730 115.004 3.726 RESID 49 (R): HA 4.381 4.381 4.443 -0.062 RESID 49 (R): H 8.410 8.410 7.517 0.893 RESID 50 (L): N 120.220 120.220 123.786 -3.566 RESID 50 (L): HA 4.112 4.112 4.197 -0.085 RESID 50 (L): H 8.270 8.270 8.739 -0.469 RESID 51 (D): N 116.240 116.240 116.856 -0.616 RESID 51 (D): HA 4.440 4.440 4.559 -0.119 RESID 51 (D): H 8.580 8.580 8.169 0.411 RESID 52 (M): N 118.970 118.970 117.639 1.331 RESID 52 (M): HA 4.902 4.902 4.828 0.074 RESID 52 (M): H 7.680 7.680 8.076 -0.396 RESID 53 (P): HA 4.420 4.420 4.503 -0.083 RESID 54 (D): N 118.730 118.730 122.170 -3.440 RESID 54 (D): HA 4.538 4.538 4.618 -0.080 RESID 54 (D): H 8.110 8.110 8.415 -0.305 RESID 55 (D): N 120.960 120.960 120.216 0.744 RESID 55 (D): HA 4.936 4.936 4.902 0.034 RESID 55 (D): H 8.420 8.420 8.214 0.206 RESID 56 (R): N 118.970 118.970 122.227 -3.257 RESID 56 (R): HA 5.270 5.270 5.029 0.241 RESID 56 (R): H 8.270 8.270 8.493 -0.223 RESID 57 (C): N 119.220 119.220 119.546 -0.326 RESID 57 (C): HA 4.803 4.803 4.661 0.142 RESID 57 (C): H 9.260 9.260 8.997 0.263 RESID 58 (T): N 117.445 117.445 113.732 3.713 RESID 58 (T): HA 4.442 4.442 4.160 0.282 RESID 58 (T): H 10.180 10.180 8.774 1.406 RESID 59 (G): N 115.880 115.880 109.750 6.130 RESID 59 (G): H 8.546 8.546 8.339 0.207 RESID 60 (Q): N 119.027 119.027 119.611 -0.584 RESID 60 (Q): HA 4.298 4.298 4.281 0.017 RESID 60 (Q): H 7.986 7.986 7.671 0.315 RESID 61 (S): N 114.913 114.913 116.239 -1.326 RESID 61 (S): HA 3.880 3.880 4.167 -0.287 RESID 61 (S): H 6.630 6.630 7.348 -0.718 RESID 62 (A): N 129.628 129.628 128.004 1.624 RESID 62 (A): HA 4.435 4.435 4.342 0.093 RESID 62 (A): H 9.027 9.027 8.041 0.986 RESID 63 (D): N 121.506 121.506 116.054 5.452 RESID 63 (D): HA 4.895 4.895 4.691 0.204 RESID 63 (D): H 8.080 8.080 8.004 0.076 RESID 64 (C): N 125.936 125.936 120.459 5.477 RESID 64 (C): HA 5.403 5.403 4.695 0.708 RESID 64 (C): H 8.924 8.924 8.443 0.481 RESID 65 (P): HA 4.375 4.375 4.708 -0.333 RESID 66 (R): N 123.580 123.580 120.094 3.486 RESID 66 (R): HA 4.362 4.362 4.254 0.108 RESID 66 (R): H 8.203 8.203 8.659 -0.456 RESID 67 (Y): N 128.872 128.872 117.878 10.994 RESID 67 (Y): HA 4.459 4.459 4.699 -0.240 RESID 67 (Y): H 8.650 8.650 8.237 0.413 N HA C CA CB H RESID 3 (E): 3.646 0.053 ----- ----- ----- 0.022 RESID 4 (C): 5.639 0.217 ----- ----- ----- 0.292 RESID 5 (D): -2.984 0.046 ----- ----- ----- 0.414 RESID 6 (C): 1.304 0.125 ----- ----- ----- -0.397 RESID 7 (S): 8.172 -0.287 ----- ----- ----- 0.965 RESID 8 (S): 2.374 0.282 ----- ----- ----- 0.179 RESID 9 (P): ----- 0.087 ----- ----- ----- ----- RESID 10 (E): 1.804 -0.157 ----- ----- ----- 0.061 RESID 11 (N): 6.049 -0.238 ----- ----- ----- -0.576 RESID 12 (P): ----- 0.197 ----- ----- ----- ----- RESID 13 (C): 4.891 0.025 ----- ----- ----- 0.979 RESID 14 (C): -2.117 0.491 ----- ----- ----- 0.275 RESID 15 (D): 0.687 -0.236 ----- ----- ----- -0.862 RESID 16 (A): 6.262 0.198 ----- ----- ----- 0.501 RESID 17 (A): -10.224 0.244 ----- ----- ----- 0.529 RESID 18 (T): 4.290 -0.024 ----- ----- ----- 0.121 RESID 19 (C): 3.267 0.616 ----- ----- ----- -0.095 RESID 20 (K): 5.216 0.213 ----- ----- ----- 0.465 RESID 21 (L): 3.222 -0.454 ----- ----- ----- 0.521 RESID 22 (R): 2.246 0.082 ----- ----- ----- 0.329 RESID 23 (P): ----- -0.120 ----- ----- ----- ----- RESID 24 (G): 10.123 ----- ----- ----- ----- 0.401 RESID 25 (A): 4.631 0.078 ----- ----- ----- -0.094 RESID 26 (Q): 3.107 -0.205 ----- ----- ----- 0.081 RESID 27 (C): 1.388 -0.363 ----- ----- ----- 0.371 RESID 28 (G): -0.212 ----- ----- ----- ----- 0.821 RESID 29 (E): 2.872 0.253 ----- ----- ----- -0.139 RESID 30 (G): 2.787 ----- ----- ----- ----- 0.074 RESID 31 (L): 4.659 0.198 ----- ----- ----- 0.260 RESID 32 (C): 2.427 0.462 ----- ----- ----- 0.456 RESID 33 (C): 4.028 0.018 ----- ----- ----- -0.973 RESID 34 (E): 6.590 0.048 ----- ----- ----- 0.718 RESID 35 (Q): 3.259 -0.017 ----- ----- ----- 0.380 RESID 36 (C): -0.961 0.504 ----- ----- ----- -0.112 RESID 37 (K): 7.553 -0.157 ----- ----- ----- 0.811 RESID 38 (F): 4.583 0.521 ----- ----- ----- 0.115 RESID 39 (S): 6.607 -0.067 ----- ----- ----- 0.176 RESID 40 (R): 5.973 -0.397 ----- ----- ----- 0.116 RESID 41 (A): 4.915 -0.753 ----- ----- ----- 0.198 RESID 42 (G): 1.135 ----- ----- ----- ----- -0.699 RESID 43 (K): 5.899 -0.514 ----- ----- ----- 0.082 RESID 44 (I): 1.274 0.070 ----- ----- ----- -0.058 RESID 45 (C): 1.283 0.269 ----- ----- ----- 0.029 RESID 46 (R): -1.154 -0.102 ----- ----- ----- -0.038 RESID 47 (I): -1.125 0.026 ----- ----- ----- -0.356 RESID 48 (P): ----- -0.121 ----- ----- ----- ----- RESID 49 (R): 3.726 -0.062 ----- ----- ----- 0.893 RESID 50 (L): -3.566 -0.085 ----- ----- ----- -0.469 RESID 51 (D): -0.616 -0.119 ----- ----- ----- 0.411 RESID 52 (M): 1.331 0.074 ----- ----- ----- -0.396 RESID 53 (P): ----- -0.083 ----- ----- ----- ----- RESID 54 (D): -3.440 -0.080 ----- ----- ----- -0.305 RESID 55 (D): 0.744 0.034 ----- ----- ----- 0.206 RESID 56 (R): -3.257 0.241 ----- ----- ----- -0.223 RESID 57 (C): -0.326 0.142 ----- ----- ----- 0.263 RESID 58 (T): 3.713 0.282 ----- ----- ----- 1.406 RESID 59 (G): 6.130 ----- ----- ----- ----- 0.207 RESID 60 (Q): -0.584 0.017 ----- ----- ----- 0.315 RESID 61 (S): -1.326 -0.287 ----- ----- ----- -0.718 RESID 62 (A): 1.624 0.093 ----- ----- ----- 0.986 RESID 63 (D): 5.452 0.204 ----- ----- ----- 0.076 RESID 64 (C): 5.477 0.708 ----- ----- ----- 0.481 RESID 65 (P): ----- -0.333 ----- ----- ----- ----- RESID 66 (R): 3.486 0.108 ----- ----- ----- -0.456 RESID 67 (Y): 10.994 -0.240 ----- ----- ----- 0.413 DATA CS_STAT_INFO N RMS: 4.448 ppm Count: 60 Average Difference: -2.575 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 70 Average Difference: -0.067 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 60 Average Difference: -0.154 +/- 0.476 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 120.901 4.384 RESID 2 (K): H 8.331 8.331 8.009 0.322 RESID 3 (E): N 125.356 125.356 117.994 7.362 RESID 3 (E): HA 4.322 4.322 4.552 -0.230 RESID 3 (E): H 8.659 8.659 8.486 0.173 RESID 4 (C): N 123.773 123.773 119.167 4.606 RESID 4 (C): HA 4.975 4.975 4.810 0.165 RESID 4 (C): H 8.116 8.116 7.927 0.189 RESID 5 (D): N 123.756 123.756 123.090 0.666 RESID 5 (D): HA 4.817 4.817 4.793 0.024 RESID 5 (D): H 8.776 8.776 8.890 -0.114 RESID 6 (C): N 116.724 116.724 117.082 -0.358 RESID 6 (C): HA 4.931 4.931 4.860 0.071 RESID 6 (C): H 6.975 6.975 7.508 -0.533 RESID 7 (S): N 123.545 123.545 121.011 2.534 RESID 7 (S): HA 4.226 4.226 4.578 -0.352 RESID 7 (S): H 9.659 9.659 8.679 0.980 RESID 8 (S): N 119.712 119.712 119.006 0.706 RESID 8 (S): HA 5.137 5.137 4.659 0.478 RESID 8 (S): H 7.862 7.862 7.563 0.299 RESID 9 (P): HA 4.559 4.559 4.545 0.014 RESID 10 (E): N 120.855 120.855 118.604 2.251 RESID 10 (E): HA 4.294 4.294 4.354 -0.060 RESID 10 (E): H 8.244 8.244 8.241 0.003 RESID 11 (N): N 124.776 124.776 118.164 6.612 RESID 11 (N): HA 4.794 4.794 4.639 0.155 RESID 11 (N): H 7.260 7.260 8.366 -1.106 RESID 12 (P): HA 4.704 4.704 4.486 0.218 RESID 13 (C): N 121.945 121.945 116.734 5.211 RESID 13 (C): HA 4.648 4.648 4.402 0.246 RESID 13 (C): H 8.931 8.931 8.452 0.479 RESID 14 (C): N 116.460 116.460 116.407 0.053 RESID 14 (C): HA 5.056 5.056 5.065 -0.009 RESID 14 (C): H 7.543 7.543 7.344 0.199 RESID 15 (D): N 125.197 125.197 122.971 2.226 RESID 15 (D): HA 4.570 4.570 4.892 -0.322 RESID 15 (D): H 8.212 8.212 8.998 -0.786 RESID 16 (A): N 135.341 135.341 127.318 8.023 RESID 16 (A): HA 4.148 4.148 4.067 0.081 RESID 16 (A): H 8.996 8.996 8.649 0.347 RESID 17 (A): N 109.481 109.481 121.271 -11.790 RESID 17 (A): HA 4.361 4.361 4.169 0.192 RESID 17 (A): H 8.669 8.669 8.183 0.486 RESID 18 (T): N 109.481 109.481 111.697 -2.216 RESID 18 (T): HA 4.445 4.445 4.472 -0.027 RESID 18 (T): H 7.743 7.743 7.668 0.075 RESID 19 (C): N 123.176 123.176 117.194 5.982 RESID 19 (C): HA 4.642 4.642 4.110 0.532 RESID 19 (C): H 8.601 8.601 8.072 0.529 RESID 20 (K): N 122.525 122.525 118.671 3.854 RESID 20 (K): HA 4.945 4.945 4.711 0.234 RESID 20 (K): H 7.964 7.964 7.454 0.510 RESID 21 (L): N 124.582 124.582 119.347 5.235 RESID 21 (L): HA 4.285 4.285 5.186 -0.901 RESID 21 (L): H 9.211 9.211 8.562 0.649 RESID 22 (R): N 126.604 126.604 123.913 2.691 RESID 22 (R): HA 4.448 4.448 4.447 0.001 RESID 22 (R): H 8.490 8.490 8.290 0.200 RESID 23 (P): HA 4.389 4.389 4.509 -0.120 RESID 24 (G): N 117.708 117.708 106.973 10.735 RESID 24 (G): H 8.830 8.830 8.445 0.385 RESID 25 (A): N 127.553 127.553 124.980 2.573 RESID 25 (A): HA 4.540 4.540 4.599 -0.059 RESID 25 (A): H 7.942 7.942 7.849 0.093 RESID 26 (Q): N 122.086 122.086 119.068 3.018 RESID 26 (Q): HA 4.113 4.113 4.435 -0.322 RESID 26 (Q): H 8.827 8.827 8.625 0.202 RESID 27 (C): N 117.409 117.409 113.204 4.205 RESID 27 (C): HA 4.555 4.555 5.158 -0.603 RESID 27 (C): H 7.805 7.805 7.320 0.485 RESID 28 (G): N 109.041 109.041 109.749 -0.708 RESID 28 (G): H 9.163 9.163 8.516 0.647 RESID 29 (E): N 122.174 122.174 119.303 2.871 RESID 29 (E): HA 4.782 4.782 4.605 0.177 RESID 29 (E): H 7.844 7.844 7.509 0.335 RESID 30 (G): N 112.663 112.663 107.866 4.797 RESID 30 (G): H 8.391 8.391 8.184 0.207 RESID 31 (L): N 125.039 125.039 121.466 3.573 RESID 31 (L): HA 4.354 4.354 4.190 0.164 RESID 31 (L): H 8.960 8.960 8.479 0.481 RESID 32 (C): N 119.167 119.167 116.426 2.741 RESID 32 (C): HA 5.108 5.108 4.648 0.460 RESID 32 (C): H 8.467 8.467 8.677 -0.210 RESID 33 (C): N 125.303 125.303 120.264 5.039 RESID 33 (C): HA 5.291 5.291 5.146 0.145 RESID 33 (C): H 7.365 7.365 7.752 -0.387 RESID 34 (E): N 132.652 132.652 126.466 6.186 RESID 34 (E): HA 4.682 4.682 4.642 0.040 RESID 34 (E): H 9.742 9.742 9.092 0.650 RESID 35 (Q): N 129.593 129.593 120.072 9.521 RESID 35 (Q): HA 3.999 3.999 3.925 0.074 RESID 35 (Q): H 9.453 9.453 8.980 0.473 RESID 36 (C): N 109.569 109.569 110.256 -0.687 RESID 36 (C): HA 4.801 4.801 4.250 0.551 RESID 36 (C): H 8.492 8.492 8.516 -0.024 RESID 37 (K): N 125.110 125.110 117.729 7.381 RESID 37 (K): HA 4.703 4.703 4.369 0.334 RESID 37 (K): H 8.024 8.024 7.507 0.517 RESID 38 (F): N 123.897 123.897 117.959 5.938 RESID 38 (F): HA 5.141 5.141 4.878 0.263 RESID 38 (F): H 8.276 8.276 8.153 0.123 RESID 39 (S): N 125.655 125.655 117.830 7.825 RESID 39 (S): HA 4.274 4.274 4.498 -0.224 RESID 39 (S): H 9.044 9.044 8.453 0.591 RESID 40 (R): N 125.848 125.848 118.942 6.906 RESID 40 (R): HA 4.101 4.101 4.509 -0.408 RESID 40 (R): H 8.573 8.573 8.271 0.302 RESID 41 (A): N 127.729 127.729 123.099 4.630 RESID 41 (A): HA 3.724 3.724 4.193 -0.469 RESID 41 (A): H 8.501 8.501 8.389 0.112 RESID 42 (G): N 114.579 114.579 112.154 2.425 RESID 42 (G): H 8.619 8.619 9.083 -0.464 RESID 43 (K): N 126.780 126.780 120.333 6.447 RESID 43 (K): HA 4.149 4.149 4.696 -0.547 RESID 43 (K): H 7.535 7.535 7.462 0.073 RESID 44 (I): N 128.670 128.670 127.412 1.258 RESID 44 (I): HA 4.225 4.225 4.133 0.092 RESID 44 (I): H 8.700 8.700 8.765 -0.065 RESID 45 (C): N 122.700 122.700 122.501 0.199 RESID 45 (C): HA 5.069 5.069 4.738 0.331 RESID 45 (C): H 9.130 9.130 8.989 0.141 RESID 46 (R): N 120.710 120.710 120.156 0.554 RESID 46 (R): HA 4.443 4.443 4.621 -0.178 RESID 46 (R): H 7.630 7.630 7.642 -0.012 RESID 47 (I): N 124.200 124.200 122.306 1.894 RESID 47 (I): HA 4.465 4.465 4.495 -0.030 RESID 47 (I): H 8.240 8.240 8.525 -0.285 RESID 48 (P): HA 4.405 4.405 4.587 -0.182 RESID 49 (R): N 118.730 118.730 122.494 -3.764 RESID 49 (R): HA 4.381 4.381 4.428 -0.047 RESID 49 (R): H 8.410 8.410 8.510 -0.100 RESID 50 (L): N 120.220 120.220 117.270 2.950 RESID 50 (L): HA 4.112 4.112 4.732 -0.620 RESID 50 (L): H 8.270 8.270 7.688 0.582 RESID 51 (D): N 116.240 116.240 117.577 -1.337 RESID 51 (D): HA 4.440 4.440 4.331 0.109 RESID 51 (D): H 8.580 8.580 8.416 0.164 RESID 52 (M): N 118.970 118.970 118.249 0.721 RESID 52 (M): HA 4.902 4.902 4.855 0.047 RESID 52 (M): H 7.680 7.680 7.866 -0.186 RESID 53 (P): HA 4.420 4.420 4.570 -0.150 RESID 54 (D): N 118.730 118.730 121.320 -2.590 RESID 54 (D): HA 4.538 4.538 4.686 -0.148 RESID 54 (D): H 8.110 8.110 8.342 -0.232 RESID 55 (D): N 120.960 120.960 123.180 -2.220 RESID 55 (D): HA 4.936 4.936 4.921 0.015 RESID 55 (D): H 8.420 8.420 8.614 -0.194 RESID 56 (R): N 118.970 118.970 120.535 -1.565 RESID 56 (R): HA 5.270 5.270 5.052 0.218 RESID 56 (R): H 8.270 8.270 8.425 -0.155 RESID 57 (C): N 119.220 119.220 118.451 0.769 RESID 57 (C): HA 4.803 4.803 4.696 0.107 RESID 57 (C): H 9.260 9.260 8.867 0.393 RESID 58 (T): N 117.445 117.445 111.947 5.498 RESID 58 (T): HA 4.442 4.442 4.133 0.309 RESID 58 (T): H 10.180 10.180 8.965 1.215 RESID 59 (G): N 115.880 115.880 110.383 5.497 RESID 59 (G): H 8.546 8.546 8.488 0.058 RESID 60 (Q): N 119.027 119.027 118.674 0.353 RESID 60 (Q): HA 4.298 4.298 3.896 0.402 RESID 60 (Q): H 7.986 7.986 7.550 0.436 RESID 61 (S): N 114.913 114.913 118.218 -3.305 RESID 61 (S): HA 3.880 3.880 4.229 -0.349 RESID 61 (S): H 6.630 6.630 7.445 -0.815 RESID 62 (A): N 129.628 129.628 129.254 0.374 RESID 62 (A): HA 4.435 4.435 4.302 0.133 RESID 62 (A): H 9.027 9.027 7.987 1.040 RESID 63 (D): N 121.506 121.506 114.877 6.629 RESID 63 (D): HA 4.895 4.895 4.732 0.163 RESID 63 (D): H 8.080 8.080 8.011 0.069 RESID 64 (C): N 125.936 125.936 120.900 5.036 RESID 64 (C): HA 5.403 5.403 4.778 0.625 RESID 64 (C): H 8.924 8.924 8.465 0.459 RESID 65 (P): HA 4.375 4.375 4.614 -0.239 RESID 66 (R): N 123.580 123.580 119.006 4.574 RESID 66 (R): HA 4.362 4.362 4.425 -0.063 RESID 66 (R): H 8.203 8.203 8.341 -0.138 RESID 67 (Y): N 128.872 128.872 119.764 9.108 RESID 67 (Y): HA 4.459 4.459 4.659 -0.200 RESID 67 (Y): H 8.650 8.650 8.474 0.176 N HA C CA CB H RESID 3 (E): 7.362 -0.230 ----- ----- ----- 0.173 RESID 4 (C): 4.606 0.165 ----- ----- ----- 0.189 RESID 5 (D): 0.666 0.024 ----- ----- ----- -0.114 RESID 6 (C): -0.358 0.071 ----- ----- ----- -0.533 RESID 7 (S): 2.534 -0.352 ----- ----- ----- 0.980 RESID 8 (S): 0.706 0.478 ----- ----- ----- 0.299 RESID 9 (P): ----- 0.014 ----- ----- ----- ----- RESID 10 (E): 2.251 -0.060 ----- ----- ----- 0.003 RESID 11 (N): 6.612 0.155 ----- ----- ----- -1.106 RESID 12 (P): ----- 0.218 ----- ----- ----- ----- RESID 13 (C): 5.211 0.246 ----- ----- ----- 0.479 RESID 14 (C): 0.053 -0.009 ----- ----- ----- 0.199 RESID 15 (D): 2.226 -0.322 ----- ----- ----- -0.786 RESID 16 (A): 8.023 0.081 ----- ----- ----- 0.347 RESID 17 (A): -11.790 0.192 ----- ----- ----- 0.486 RESID 18 (T): -2.216 -0.027 ----- ----- ----- 0.075 RESID 19 (C): 5.982 0.532 ----- ----- ----- 0.529 RESID 20 (K): 3.854 0.234 ----- ----- ----- 0.510 RESID 21 (L): 5.235 -0.901 ----- ----- ----- 0.649 RESID 22 (R): 2.691 0.001 ----- ----- ----- 0.200 RESID 23 (P): ----- -0.120 ----- ----- ----- ----- RESID 24 (G): 10.735 ----- ----- ----- ----- 0.385 RESID 25 (A): 2.573 -0.059 ----- ----- ----- 0.093 RESID 26 (Q): 3.018 -0.322 ----- ----- ----- 0.202 RESID 27 (C): 4.205 -0.603 ----- ----- ----- 0.485 RESID 28 (G): -0.708 ----- ----- ----- ----- 0.647 RESID 29 (E): 2.871 0.177 ----- ----- ----- 0.335 RESID 30 (G): 4.797 ----- ----- ----- ----- 0.207 RESID 31 (L): 3.573 0.164 ----- ----- ----- 0.481 RESID 32 (C): 2.741 0.460 ----- ----- ----- -0.210 RESID 33 (C): 5.039 0.145 ----- ----- ----- -0.387 RESID 34 (E): 6.186 0.040 ----- ----- ----- 0.650 RESID 35 (Q): 9.521 0.074 ----- ----- ----- 0.473 RESID 36 (C): -0.687 0.551 ----- ----- ----- -0.024 RESID 37 (K): 7.381 0.334 ----- ----- ----- 0.517 RESID 38 (F): 5.938 0.263 ----- ----- ----- 0.123 RESID 39 (S): 7.825 -0.224 ----- ----- ----- 0.591 RESID 40 (R): 6.906 -0.408 ----- ----- ----- 0.302 RESID 41 (A): 4.630 -0.469 ----- ----- ----- 0.112 RESID 42 (G): 2.425 ----- ----- ----- ----- -0.464 RESID 43 (K): 6.447 -0.547 ----- ----- ----- 0.073 RESID 44 (I): 1.258 0.092 ----- ----- ----- -0.065 RESID 45 (C): 0.199 0.331 ----- ----- ----- 0.141 RESID 46 (R): 0.554 -0.178 ----- ----- ----- -0.012 RESID 47 (I): 1.894 -0.030 ----- ----- ----- -0.285 RESID 48 (P): ----- -0.182 ----- ----- ----- ----- RESID 49 (R): -3.764 -0.047 ----- ----- ----- -0.100 RESID 50 (L): 2.950 -0.620 ----- ----- ----- 0.582 RESID 51 (D): -1.337 0.109 ----- ----- ----- 0.164 RESID 52 (M): 0.721 0.047 ----- ----- ----- -0.186 RESID 53 (P): ----- -0.150 ----- ----- ----- ----- RESID 54 (D): -2.590 -0.148 ----- ----- ----- -0.232 RESID 55 (D): -2.220 0.015 ----- ----- ----- -0.194 RESID 56 (R): -1.565 0.218 ----- ----- ----- -0.155 RESID 57 (C): 0.769 0.107 ----- ----- ----- 0.393 RESID 58 (T): 5.498 0.309 ----- ----- ----- 1.215 RESID 59 (G): 5.497 ----- ----- ----- ----- 0.058 RESID 60 (Q): 0.353 0.402 ----- ----- ----- 0.436 RESID 61 (S): -3.305 -0.349 ----- ----- ----- -0.815 RESID 62 (A): 0.374 0.133 ----- ----- ----- 1.040 RESID 63 (D): 6.629 0.163 ----- ----- ----- 0.069 RESID 64 (C): 5.036 0.625 ----- ----- ----- 0.459 RESID 65 (P): ----- -0.239 ----- ----- ----- ----- RESID 66 (R): 4.574 -0.063 ----- ----- ----- -0.138 RESID 67 (Y): 9.108 -0.200 ----- ----- ----- 0.176 DATA CS_STAT_INFO N RMS: 4.813 ppm Count: 60 Average Difference: -2.901 +/- 3.872 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 70 Average Difference: -0.054 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 60 Average Difference: -0.167 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 122.280 3.005 RESID 2 (K): H 8.331 8.331 8.276 0.055 RESID 3 (E): N 125.356 125.356 118.114 7.242 RESID 3 (E): HA 4.322 4.322 4.414 -0.092 RESID 3 (E): H 8.659 8.659 8.212 0.447 RESID 4 (C): N 123.773 123.773 119.175 4.598 RESID 4 (C): HA 4.975 4.975 4.788 0.187 RESID 4 (C): H 8.116 8.116 7.720 0.396 RESID 5 (D): N 123.756 123.756 127.043 -3.287 RESID 5 (D): HA 4.817 4.817 4.940 -0.123 RESID 5 (D): H 8.776 8.776 8.452 0.324 RESID 6 (C): N 116.724 116.724 114.322 2.402 RESID 6 (C): HA 4.931 4.931 4.817 0.114 RESID 6 (C): H 6.975 6.975 7.471 -0.496 RESID 7 (S): N 123.545 123.545 115.635 7.910 RESID 7 (S): HA 4.226 4.226 4.667 -0.441 RESID 7 (S): H 9.659 9.659 8.332 1.327 RESID 8 (S): N 119.712 119.712 117.002 2.710 RESID 8 (S): HA 5.137 5.137 4.942 0.195 RESID 8 (S): H 7.862 7.862 7.539 0.323 RESID 9 (P): HA 4.559 4.559 4.472 0.087 RESID 10 (E): N 120.855 120.855 118.775 2.080 RESID 10 (E): HA 4.294 4.294 4.395 -0.101 RESID 10 (E): H 8.244 8.244 7.930 0.314 RESID 11 (N): N 124.776 124.776 120.720 4.056 RESID 11 (N): HA 4.794 4.794 5.059 -0.265 RESID 11 (N): H 7.260 7.260 8.264 -1.004 RESID 12 (P): HA 4.704 4.704 4.582 0.122 RESID 13 (C): N 121.945 121.945 114.498 7.447 RESID 13 (C): HA 4.648 4.648 4.444 0.204 RESID 13 (C): H 8.931 8.931 9.151 -0.220 RESID 14 (C): N 116.460 116.460 118.051 -1.591 RESID 14 (C): HA 5.056 5.056 4.994 0.062 RESID 14 (C): H 7.543 7.543 7.885 -0.342 RESID 15 (D): N 125.197 125.197 123.941 1.256 RESID 15 (D): HA 4.570 4.570 4.808 -0.238 RESID 15 (D): H 8.212 8.212 8.944 -0.732 RESID 16 (A): N 135.341 135.341 128.068 7.273 RESID 16 (A): HA 4.148 4.148 4.002 0.146 RESID 16 (A): H 8.996 8.996 8.667 0.329 RESID 17 (A): N 109.481 109.481 119.875 -10.394 RESID 17 (A): HA 4.361 4.361 4.169 0.192 RESID 17 (A): H 8.669 8.669 8.217 0.452 RESID 18 (T): N 109.481 109.481 106.896 2.585 RESID 18 (T): HA 4.445 4.445 4.411 0.034 RESID 18 (T): H 7.743 7.743 7.593 0.150 RESID 19 (C): N 123.176 123.176 120.130 3.046 RESID 19 (C): HA 4.642 4.642 4.021 0.621 RESID 19 (C): H 8.601 8.601 8.620 -0.019 RESID 20 (K): N 122.525 122.525 118.185 4.340 RESID 20 (K): HA 4.945 4.945 4.718 0.227 RESID 20 (K): H 7.964 7.964 7.562 0.402 RESID 21 (L): N 124.582 124.582 119.979 4.603 RESID 21 (L): HA 4.285 4.285 5.099 -0.814 RESID 21 (L): H 9.211 9.211 8.303 0.908 RESID 22 (R): N 126.604 126.604 121.334 5.270 RESID 22 (R): HA 4.448 4.448 4.751 -0.303 RESID 22 (R): H 8.490 8.490 8.322 0.168 RESID 23 (P): HA 4.389 4.389 4.302 0.087 RESID 24 (G): N 117.708 117.708 109.018 8.690 RESID 24 (G): H 8.830 8.830 8.819 0.011 RESID 25 (A): N 127.553 127.553 123.189 4.364 RESID 25 (A): HA 4.540 4.540 4.266 0.274 RESID 25 (A): H 7.942 7.942 7.327 0.615 RESID 26 (Q): N 122.086 122.086 115.586 6.500 RESID 26 (Q): HA 4.113 4.113 4.445 -0.332 RESID 26 (Q): H 8.827 8.827 8.554 0.273 RESID 27 (C): N 117.409 117.409 112.984 4.425 RESID 27 (C): HA 4.555 4.555 5.148 -0.593 RESID 27 (C): H 7.805 7.805 7.589 0.216 RESID 28 (G): N 109.041 109.041 107.502 1.539 RESID 28 (G): H 9.163 9.163 8.363 0.800 RESID 29 (E): N 122.174 122.174 119.035 3.139 RESID 29 (E): HA 4.782 4.782 4.710 0.072 RESID 29 (E): H 7.844 7.844 7.453 0.391 RESID 30 (G): N 112.663 112.663 106.788 5.875 RESID 30 (G): H 8.391 8.391 8.364 0.027 RESID 31 (L): N 125.039 125.039 120.414 4.625 RESID 31 (L): HA 4.354 4.354 4.333 0.021 RESID 31 (L): H 8.960 8.960 8.451 0.509 RESID 32 (C): N 119.167 119.167 115.344 3.823 RESID 32 (C): HA 5.108 5.108 4.640 0.468 RESID 32 (C): H 8.467 8.467 8.424 0.043 RESID 33 (C): N 125.303 125.303 121.102 4.201 RESID 33 (C): HA 5.291 5.291 5.163 0.128 RESID 33 (C): H 7.365 7.365 8.228 -0.863 RESID 34 (E): N 132.652 132.652 126.462 6.190 RESID 34 (E): HA 4.682 4.682 4.702 -0.020 RESID 34 (E): H 9.742 9.742 8.928 0.814 RESID 35 (Q): N 129.593 129.593 123.700 5.893 RESID 35 (Q): HA 3.999 3.999 3.965 0.034 RESID 35 (Q): H 9.453 9.453 9.006 0.447 RESID 36 (C): N 109.569 109.569 110.926 -1.357 RESID 36 (C): HA 4.801 4.801 4.211 0.590 RESID 36 (C): H 8.492 8.492 8.575 -0.083 RESID 37 (K): N 125.110 125.110 117.502 7.608 RESID 37 (K): HA 4.703 4.703 4.713 -0.010 RESID 37 (K): H 8.024 8.024 7.199 0.825 RESID 38 (F): N 123.897 123.897 118.499 5.398 RESID 38 (F): HA 5.141 5.141 4.821 0.320 RESID 38 (F): H 8.276 8.276 7.815 0.461 RESID 39 (S): N 125.655 125.655 116.439 9.216 RESID 39 (S): HA 4.274 4.274 4.464 -0.190 RESID 39 (S): H 9.044 9.044 8.920 0.124 RESID 40 (R): N 125.848 125.848 119.272 6.576 RESID 40 (R): HA 4.101 4.101 4.476 -0.375 RESID 40 (R): H 8.573 8.573 8.361 0.212 RESID 41 (A): N 127.729 127.729 122.636 5.093 RESID 41 (A): HA 3.724 3.724 4.260 -0.536 RESID 41 (A): H 8.501 8.501 8.555 -0.054 RESID 42 (G): N 114.579 114.579 112.441 2.138 RESID 42 (G): H 8.619 8.619 9.071 -0.452 RESID 43 (K): N 126.780 126.780 121.021 5.759 RESID 43 (K): HA 4.149 4.149 4.479 -0.330 RESID 43 (K): H 7.535 7.535 7.469 0.066 RESID 44 (I): N 128.670 128.670 127.893 0.777 RESID 44 (I): HA 4.225 4.225 4.186 0.039 RESID 44 (I): H 8.700 8.700 8.677 0.023 RESID 45 (C): N 122.700 122.700 123.440 -0.740 RESID 45 (C): HA 5.069 5.069 4.678 0.391 RESID 45 (C): H 9.130 9.130 8.396 0.734 RESID 46 (R): N 120.710 120.710 119.807 0.903 RESID 46 (R): HA 4.443 4.443 4.556 -0.113 RESID 46 (R): H 7.630 7.630 7.581 0.049 RESID 47 (I): N 124.200 124.200 124.339 -0.139 RESID 47 (I): HA 4.465 4.465 4.509 -0.044 RESID 47 (I): H 8.240 8.240 8.470 -0.230 RESID 48 (P): HA 4.405 4.405 4.615 -0.210 RESID 49 (R): N 118.730 118.730 120.000 -1.270 RESID 49 (R): HA 4.381 4.381 4.262 0.119 RESID 49 (R): H 8.410 8.410 8.315 0.095 RESID 50 (L): N 120.220 120.220 124.030 -3.810 RESID 50 (L): HA 4.112 4.112 4.041 0.071 RESID 50 (L): H 8.270 8.270 8.430 -0.160 RESID 51 (D): N 116.240 116.240 117.086 -0.846 RESID 51 (D): HA 4.440 4.440 4.333 0.107 RESID 51 (D): H 8.580 8.580 8.572 0.008 RESID 52 (M): N 118.970 118.970 116.458 2.512 RESID 52 (M): HA 4.902 4.902 4.927 -0.025 RESID 52 (M): H 7.680 7.680 7.753 -0.073 RESID 53 (P): HA 4.420 4.420 4.355 0.065 RESID 54 (D): N 118.730 118.730 123.212 -4.482 RESID 54 (D): HA 4.538 4.538 4.279 0.259 RESID 54 (D): H 8.110 8.110 7.881 0.229 RESID 55 (D): N 120.960 120.960 121.091 -0.131 RESID 55 (D): HA 4.936 4.936 4.795 0.141 RESID 55 (D): H 8.420 8.420 8.630 -0.210 RESID 56 (R): N 118.970 118.970 121.489 -2.519 RESID 56 (R): HA 5.270 5.270 5.062 0.208 RESID 56 (R): H 8.270 8.270 8.478 -0.208 RESID 57 (C): N 119.220 119.220 117.954 1.266 RESID 57 (C): HA 4.803 4.803 4.687 0.116 RESID 57 (C): H 9.260 9.260 8.928 0.332 RESID 58 (T): N 117.445 117.445 111.614 5.831 RESID 58 (T): HA 4.442 4.442 4.262 0.180 RESID 58 (T): H 10.180 10.180 8.902 1.278 RESID 59 (G): N 115.880 115.880 110.576 5.304 RESID 59 (G): H 8.546 8.546 8.181 0.365 RESID 60 (Q): N 119.027 119.027 121.716 -2.689 RESID 60 (Q): HA 4.298 4.298 4.112 0.186 RESID 60 (Q): H 7.986 7.986 7.771 0.215 RESID 61 (S): N 114.913 114.913 117.133 -2.220 RESID 61 (S): HA 3.880 3.880 4.117 -0.237 RESID 61 (S): H 6.630 6.630 7.322 -0.692 RESID 62 (A): N 129.628 129.628 125.918 3.710 RESID 62 (A): HA 4.435 4.435 4.804 -0.369 RESID 62 (A): H 9.027 9.027 8.582 0.445 RESID 63 (D): N 121.506 121.506 116.212 5.294 RESID 63 (D): HA 4.895 4.895 4.737 0.158 RESID 63 (D): H 8.080 8.080 8.033 0.047 RESID 64 (C): N 125.936 125.936 120.184 5.752 RESID 64 (C): HA 5.403 5.403 4.764 0.639 RESID 64 (C): H 8.924 8.924 8.374 0.550 RESID 65 (P): HA 4.375 4.375 4.576 -0.201 RESID 66 (R): N 123.580 123.580 117.230 6.350 RESID 66 (R): HA 4.362 4.362 4.518 -0.156 RESID 66 (R): H 8.203 8.203 7.833 0.370 RESID 67 (Y): N 128.872 128.872 120.817 8.055 RESID 67 (Y): HA 4.459 4.459 4.615 -0.156 RESID 67 (Y): H 8.650 8.650 8.588 0.062 N HA C CA CB H RESID 3 (E): 7.242 -0.092 ----- ----- ----- 0.447 RESID 4 (C): 4.598 0.187 ----- ----- ----- 0.396 RESID 5 (D): -3.287 -0.123 ----- ----- ----- 0.324 RESID 6 (C): 2.402 0.114 ----- ----- ----- -0.496 RESID 7 (S): 7.910 -0.441 ----- ----- ----- 1.327 RESID 8 (S): 2.710 0.195 ----- ----- ----- 0.323 RESID 9 (P): ----- 0.087 ----- ----- ----- ----- RESID 10 (E): 2.080 -0.101 ----- ----- ----- 0.314 RESID 11 (N): 4.056 -0.265 ----- ----- ----- -1.004 RESID 12 (P): ----- 0.122 ----- ----- ----- ----- RESID 13 (C): 7.447 0.204 ----- ----- ----- -0.220 RESID 14 (C): -1.591 0.062 ----- ----- ----- -0.342 RESID 15 (D): 1.256 -0.238 ----- ----- ----- -0.732 RESID 16 (A): 7.273 0.146 ----- ----- ----- 0.329 RESID 17 (A): -10.394 0.192 ----- ----- ----- 0.452 RESID 18 (T): 2.585 0.034 ----- ----- ----- 0.150 RESID 19 (C): 3.046 0.621 ----- ----- ----- -0.019 RESID 20 (K): 4.340 0.227 ----- ----- ----- 0.402 RESID 21 (L): 4.603 -0.814 ----- ----- ----- 0.908 RESID 22 (R): 5.270 -0.303 ----- ----- ----- 0.168 RESID 23 (P): ----- 0.087 ----- ----- ----- ----- RESID 24 (G): 8.690 ----- ----- ----- ----- 0.011 RESID 25 (A): 4.364 0.274 ----- ----- ----- 0.615 RESID 26 (Q): 6.500 -0.332 ----- ----- ----- 0.273 RESID 27 (C): 4.425 -0.593 ----- ----- ----- 0.216 RESID 28 (G): 1.539 ----- ----- ----- ----- 0.800 RESID 29 (E): 3.139 0.072 ----- ----- ----- 0.391 RESID 30 (G): 5.875 ----- ----- ----- ----- 0.027 RESID 31 (L): 4.625 0.021 ----- ----- ----- 0.509 RESID 32 (C): 3.823 0.468 ----- ----- ----- 0.043 RESID 33 (C): 4.201 0.128 ----- ----- ----- -0.863 RESID 34 (E): 6.190 -0.020 ----- ----- ----- 0.814 RESID 35 (Q): 5.893 0.034 ----- ----- ----- 0.447 RESID 36 (C): -1.357 0.590 ----- ----- ----- -0.083 RESID 37 (K): 7.608 -0.010 ----- ----- ----- 0.825 RESID 38 (F): 5.398 0.320 ----- ----- ----- 0.461 RESID 39 (S): 9.216 -0.190 ----- ----- ----- 0.124 RESID 40 (R): 6.576 -0.375 ----- ----- ----- 0.212 RESID 41 (A): 5.093 -0.536 ----- ----- ----- -0.054 RESID 42 (G): 2.138 ----- ----- ----- ----- -0.452 RESID 43 (K): 5.759 -0.330 ----- ----- ----- 0.066 RESID 44 (I): 0.777 0.039 ----- ----- ----- 0.023 RESID 45 (C): -0.740 0.391 ----- ----- ----- 0.734 RESID 46 (R): 0.903 -0.113 ----- ----- ----- 0.049 RESID 47 (I): -0.139 -0.044 ----- ----- ----- -0.230 RESID 48 (P): ----- -0.210 ----- ----- ----- ----- RESID 49 (R): -1.270 0.119 ----- ----- ----- 0.095 RESID 50 (L): -3.810 0.071 ----- ----- ----- -0.160 RESID 51 (D): -0.846 0.107 ----- ----- ----- 0.008 RESID 52 (M): 2.512 -0.025 ----- ----- ----- -0.073 RESID 53 (P): ----- 0.065 ----- ----- ----- ----- RESID 54 (D): -4.482 0.259 ----- ----- ----- 0.229 RESID 55 (D): -0.131 0.141 ----- ----- ----- -0.210 RESID 56 (R): -2.519 0.208 ----- ----- ----- -0.208 RESID 57 (C): 1.266 0.116 ----- ----- ----- 0.332 RESID 58 (T): 5.831 0.180 ----- ----- ----- 1.278 RESID 59 (G): 5.304 ----- ----- ----- ----- 0.365 RESID 60 (Q): -2.689 0.186 ----- ----- ----- 0.215 RESID 61 (S): -2.220 -0.237 ----- ----- ----- -0.692 RESID 62 (A): 3.710 -0.369 ----- ----- ----- 0.445 RESID 63 (D): 5.294 0.158 ----- ----- ----- 0.047 RESID 64 (C): 5.752 0.639 ----- ----- ----- 0.550 RESID 65 (P): ----- -0.201 ----- ----- ----- ----- RESID 66 (R): 6.350 -0.156 ----- ----- ----- 0.370 RESID 67 (Y): 8.055 -0.156 ----- ----- ----- 0.062 DATA CS_STAT_INFO N RMS: 4.852 ppm Count: 60 Average Difference: -3.019 +/- 3.830 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 70 Average Difference: -0.051 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 60 Average Difference: -0.173 +/- 0.453 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 122.321 2.964 RESID 2 (K): H 8.331 8.331 8.464 -0.133 RESID 3 (E): N 125.356 125.356 120.518 4.838 RESID 3 (E): HA 4.322 4.322 4.240 0.082 RESID 3 (E): H 8.659 8.659 8.640 0.019 RESID 4 (C): N 123.773 123.773 118.084 5.689 RESID 4 (C): HA 4.975 4.975 4.919 0.056 RESID 4 (C): H 8.116 8.116 7.769 0.347 RESID 5 (D): N 123.756 123.756 127.645 -3.889 RESID 5 (D): HA 4.817 4.817 4.894 -0.077 RESID 5 (D): H 8.776 8.776 8.471 0.305 RESID 6 (C): N 116.724 116.724 117.943 -1.219 RESID 6 (C): HA 4.931 4.931 4.727 0.204 RESID 6 (C): H 6.975 6.975 7.402 -0.427 RESID 7 (S): N 123.545 123.545 120.813 2.732 RESID 7 (S): HA 4.226 4.226 4.606 -0.380 RESID 7 (S): H 9.659 9.659 8.531 1.128 RESID 8 (S): N 119.712 119.712 119.301 0.411 RESID 8 (S): HA 5.137 5.137 4.736 0.401 RESID 8 (S): H 7.862 7.862 7.531 0.331 RESID 9 (P): HA 4.559 4.559 4.458 0.101 RESID 10 (E): N 120.855 120.855 117.233 3.622 RESID 10 (E): HA 4.294 4.294 4.429 -0.135 RESID 10 (E): H 8.244 8.244 8.211 0.033 RESID 11 (N): N 124.776 124.776 120.440 4.336 RESID 11 (N): HA 4.794 4.794 4.821 -0.027 RESID 11 (N): H 7.260 7.260 7.537 -0.277 RESID 12 (P): HA 4.704 4.704 4.405 0.299 RESID 13 (C): N 121.945 121.945 116.224 5.721 RESID 13 (C): HA 4.648 4.648 4.265 0.383 RESID 13 (C): H 8.931 8.931 8.530 0.401 RESID 14 (C): N 116.460 116.460 118.523 -2.063 RESID 14 (C): HA 5.056 5.056 4.544 0.512 RESID 14 (C): H 7.543 7.543 8.163 -0.620 RESID 15 (D): N 125.197 125.197 126.922 -1.725 RESID 15 (D): HA 4.570 4.570 4.556 0.014 RESID 15 (D): H 8.212 8.212 8.830 -0.618 RESID 16 (A): N 135.341 135.341 128.886 6.455 RESID 16 (A): HA 4.148 4.148 4.044 0.104 RESID 16 (A): H 8.996 8.996 8.493 0.503 RESID 17 (A): N 109.481 109.481 122.032 -12.551 RESID 17 (A): HA 4.361 4.361 4.117 0.244 RESID 17 (A): H 8.669 8.669 8.255 0.414 RESID 18 (T): N 109.481 109.481 108.088 1.393 RESID 18 (T): HA 4.445 4.445 4.198 0.247 RESID 18 (T): H 7.743 7.743 7.754 -0.011 RESID 19 (C): N 123.176 123.176 118.898 4.278 RESID 19 (C): HA 4.642 4.642 4.209 0.433 RESID 19 (C): H 8.601 8.601 8.426 0.175 RESID 20 (K): N 122.525 122.525 117.637 4.888 RESID 20 (K): HA 4.945 4.945 4.619 0.326 RESID 20 (K): H 7.964 7.964 7.315 0.649 RESID 21 (L): N 124.582 124.582 119.980 4.602 RESID 21 (L): HA 4.285 4.285 4.595 -0.310 RESID 21 (L): H 9.211 9.211 8.639 0.572 RESID 22 (R): N 126.604 126.604 125.753 0.851 RESID 22 (R): HA 4.448 4.448 4.309 0.139 RESID 22 (R): H 8.490 8.490 8.114 0.376 RESID 23 (P): HA 4.389 4.389 4.488 -0.099 RESID 24 (G): N 117.708 117.708 106.579 11.129 RESID 24 (G): H 8.830 8.830 8.498 0.332 RESID 25 (A): N 127.553 127.553 124.034 3.519 RESID 25 (A): HA 4.540 4.540 4.418 0.122 RESID 25 (A): H 7.942 7.942 8.070 -0.128 RESID 26 (Q): N 122.086 122.086 114.736 7.350 RESID 26 (Q): HA 4.113 4.113 4.436 -0.323 RESID 26 (Q): H 8.827 8.827 8.605 0.222 RESID 27 (C): N 117.409 117.409 117.603 -0.194 RESID 27 (C): HA 4.555 4.555 4.701 -0.146 RESID 27 (C): H 7.805 7.805 7.486 0.319 RESID 28 (G): N 109.041 109.041 112.355 -3.314 RESID 28 (G): H 9.163 9.163 8.826 0.337 RESID 29 (E): N 122.174 122.174 120.341 1.833 RESID 29 (E): HA 4.782 4.782 4.567 0.215 RESID 29 (E): H 7.844 7.844 7.452 0.392 RESID 30 (G): N 112.663 112.663 109.189 3.474 RESID 30 (G): H 8.391 8.391 8.272 0.119 RESID 31 (L): N 125.039 125.039 120.358 4.681 RESID 31 (L): HA 4.354 4.354 4.731 -0.377 RESID 31 (L): H 8.960 8.960 8.115 0.845 RESID 32 (C): N 119.167 119.167 116.178 2.989 RESID 32 (C): HA 5.108 5.108 4.710 0.398 RESID 32 (C): H 8.467 8.467 8.332 0.135 RESID 33 (C): N 125.303 125.303 121.174 4.129 RESID 33 (C): HA 5.291 5.291 5.429 -0.138 RESID 33 (C): H 7.365 7.365 8.223 -0.858 RESID 34 (E): N 132.652 132.652 124.078 8.574 RESID 34 (E): HA 4.682 4.682 4.480 0.202 RESID 34 (E): H 9.742 9.742 8.931 0.811 RESID 35 (Q): N 129.593 129.593 124.252 5.341 RESID 35 (Q): HA 3.999 3.999 3.965 0.034 RESID 35 (Q): H 9.453 9.453 9.149 0.304 RESID 36 (C): N 109.569 109.569 110.840 -1.271 RESID 36 (C): HA 4.801 4.801 4.287 0.514 RESID 36 (C): H 8.492 8.492 8.545 -0.053 RESID 37 (K): N 125.110 125.110 118.243 6.867 RESID 37 (K): HA 4.703 4.703 4.376 0.327 RESID 37 (K): H 8.024 8.024 7.448 0.576 RESID 38 (F): N 123.897 123.897 119.554 4.343 RESID 38 (F): HA 5.141 5.141 5.041 0.100 RESID 38 (F): H 8.276 8.276 8.122 0.154 RESID 39 (S): N 125.655 125.655 118.509 7.146 RESID 39 (S): HA 4.274 4.274 4.252 0.022 RESID 39 (S): H 9.044 9.044 9.051 -0.007 RESID 40 (R): N 125.848 125.848 119.225 6.623 RESID 40 (R): HA 4.101 4.101 4.500 -0.399 RESID 40 (R): H 8.573 8.573 7.911 0.662 RESID 41 (A): N 127.729 127.729 123.770 3.959 RESID 41 (A): HA 3.724 3.724 4.427 -0.703 RESID 41 (A): H 8.501 8.501 8.646 -0.145 RESID 42 (G): N 114.579 114.579 108.382 6.197 RESID 42 (G): H 8.619 8.619 8.287 0.332 RESID 43 (K): N 126.780 126.780 122.316 4.464 RESID 43 (K): HA 4.149 4.149 4.673 -0.524 RESID 43 (K): H 7.535 7.535 7.635 -0.100 RESID 44 (I): N 128.670 128.670 128.049 0.621 RESID 44 (I): HA 4.225 4.225 4.201 0.024 RESID 44 (I): H 8.700 8.700 8.750 -0.050 RESID 45 (C): N 122.700 122.700 122.566 0.134 RESID 45 (C): HA 5.069 5.069 4.696 0.373 RESID 45 (C): H 9.130 9.130 8.661 0.469 RESID 46 (R): N 120.710 120.710 121.334 -0.624 RESID 46 (R): HA 4.443 4.443 4.593 -0.150 RESID 46 (R): H 7.630 7.630 7.636 -0.006 RESID 47 (I): N 124.200 124.200 125.771 -1.571 RESID 47 (I): HA 4.465 4.465 4.572 -0.107 RESID 47 (I): H 8.240 8.240 8.494 -0.254 RESID 48 (P): HA 4.405 4.405 4.669 -0.264 RESID 49 (R): N 118.730 118.730 121.258 -2.528 RESID 49 (R): HA 4.381 4.381 4.238 0.143 RESID 49 (R): H 8.410 8.410 8.589 -0.179 RESID 50 (L): N 120.220 120.220 118.865 1.355 RESID 50 (L): HA 4.112 4.112 4.227 -0.115 RESID 50 (L): H 8.270 8.270 7.502 0.768 RESID 51 (D): N 116.240 116.240 117.988 -1.748 RESID 51 (D): HA 4.440 4.440 4.736 -0.296 RESID 51 (D): H 8.580 8.580 8.453 0.127 RESID 52 (M): N 118.970 118.970 119.925 -0.955 RESID 52 (M): HA 4.902 4.902 4.877 0.025 RESID 52 (M): H 7.680 7.680 7.871 -0.191 RESID 53 (P): HA 4.420 4.420 4.451 -0.031 RESID 54 (D): N 118.730 118.730 122.313 -3.583 RESID 54 (D): HA 4.538 4.538 4.732 -0.194 RESID 54 (D): H 8.110 8.110 8.457 -0.347 RESID 55 (D): N 120.960 120.960 124.604 -3.644 RESID 55 (D): HA 4.936 4.936 4.970 -0.034 RESID 55 (D): H 8.420 8.420 8.987 -0.567 RESID 56 (R): N 118.970 118.970 121.465 -2.495 RESID 56 (R): HA 5.270 5.270 5.044 0.226 RESID 56 (R): H 8.270 8.270 8.458 -0.188 RESID 57 (C): N 119.220 119.220 120.029 -0.809 RESID 57 (C): HA 4.803 4.803 4.554 0.249 RESID 57 (C): H 9.260 9.260 8.930 0.330 RESID 58 (T): N 117.445 117.445 115.240 2.205 RESID 58 (T): HA 4.442 4.442 4.100 0.342 RESID 58 (T): H 10.180 10.180 8.454 1.726 RESID 59 (G): N 115.880 115.880 110.172 5.708 RESID 59 (G): H 8.546 8.546 8.119 0.427 RESID 60 (Q): N 119.027 119.027 119.283 -0.256 RESID 60 (Q): HA 4.298 4.298 4.046 0.252 RESID 60 (Q): H 7.986 7.986 7.639 0.347 RESID 61 (S): N 114.913 114.913 115.130 -0.217 RESID 61 (S): HA 3.880 3.880 4.346 -0.466 RESID 61 (S): H 6.630 6.630 7.283 -0.653 RESID 62 (A): N 129.628 129.628 127.715 1.913 RESID 62 (A): HA 4.435 4.435 4.242 0.193 RESID 62 (A): H 9.027 9.027 8.406 0.621 RESID 63 (D): N 121.506 121.506 116.329 5.177 RESID 63 (D): HA 4.895 4.895 4.707 0.188 RESID 63 (D): H 8.080 8.080 7.860 0.220 RESID 64 (C): N 125.936 125.936 120.451 5.485 RESID 64 (C): HA 5.403 5.403 4.786 0.617 RESID 64 (C): H 8.924 8.924 8.494 0.430 RESID 65 (P): HA 4.375 4.375 4.521 -0.146 RESID 66 (R): N 123.580 123.580 116.189 7.391 RESID 66 (R): HA 4.362 4.362 4.574 -0.212 RESID 66 (R): H 8.203 8.203 7.667 0.536 RESID 67 (Y): N 128.872 128.872 119.675 9.197 RESID 67 (Y): HA 4.459 4.459 4.377 0.082 RESID 67 (Y): H 8.650 8.650 8.754 -0.104 N HA C CA CB H RESID 3 (E): 4.838 0.082 ----- ----- ----- 0.019 RESID 4 (C): 5.689 0.056 ----- ----- ----- 0.347 RESID 5 (D): -3.889 -0.077 ----- ----- ----- 0.305 RESID 6 (C): -1.219 0.204 ----- ----- ----- -0.427 RESID 7 (S): 2.732 -0.380 ----- ----- ----- 1.128 RESID 8 (S): 0.411 0.401 ----- ----- ----- 0.331 RESID 9 (P): ----- 0.101 ----- ----- ----- ----- RESID 10 (E): 3.622 -0.135 ----- ----- ----- 0.033 RESID 11 (N): 4.336 -0.027 ----- ----- ----- -0.277 RESID 12 (P): ----- 0.299 ----- ----- ----- ----- RESID 13 (C): 5.721 0.383 ----- ----- ----- 0.401 RESID 14 (C): -2.063 0.512 ----- ----- ----- -0.620 RESID 15 (D): -1.725 0.014 ----- ----- ----- -0.618 RESID 16 (A): 6.455 0.104 ----- ----- ----- 0.503 RESID 17 (A): -12.551 0.244 ----- ----- ----- 0.414 RESID 18 (T): 1.393 0.247 ----- ----- ----- -0.011 RESID 19 (C): 4.278 0.433 ----- ----- ----- 0.175 RESID 20 (K): 4.888 0.326 ----- ----- ----- 0.649 RESID 21 (L): 4.602 -0.310 ----- ----- ----- 0.572 RESID 22 (R): 0.851 0.139 ----- ----- ----- 0.376 RESID 23 (P): ----- -0.099 ----- ----- ----- ----- RESID 24 (G): 11.129 ----- ----- ----- ----- 0.332 RESID 25 (A): 3.519 0.122 ----- ----- ----- -0.128 RESID 26 (Q): 7.350 -0.323 ----- ----- ----- 0.222 RESID 27 (C): -0.194 -0.146 ----- ----- ----- 0.319 RESID 28 (G): -3.314 ----- ----- ----- ----- 0.337 RESID 29 (E): 1.833 0.215 ----- ----- ----- 0.392 RESID 30 (G): 3.474 ----- ----- ----- ----- 0.119 RESID 31 (L): 4.681 -0.377 ----- ----- ----- 0.845 RESID 32 (C): 2.989 0.398 ----- ----- ----- 0.135 RESID 33 (C): 4.129 -0.138 ----- ----- ----- -0.858 RESID 34 (E): 8.574 0.202 ----- ----- ----- 0.811 RESID 35 (Q): 5.341 0.034 ----- ----- ----- 0.304 RESID 36 (C): -1.271 0.514 ----- ----- ----- -0.053 RESID 37 (K): 6.867 0.327 ----- ----- ----- 0.576 RESID 38 (F): 4.343 0.100 ----- ----- ----- 0.154 RESID 39 (S): 7.146 0.022 ----- ----- ----- -0.007 RESID 40 (R): 6.623 -0.399 ----- ----- ----- 0.662 RESID 41 (A): 3.959 -0.703 ----- ----- ----- -0.145 RESID 42 (G): 6.197 ----- ----- ----- ----- 0.332 RESID 43 (K): 4.464 -0.524 ----- ----- ----- -0.100 RESID 44 (I): 0.621 0.024 ----- ----- ----- -0.050 RESID 45 (C): 0.134 0.373 ----- ----- ----- 0.469 RESID 46 (R): -0.624 -0.150 ----- ----- ----- -0.006 RESID 47 (I): -1.571 -0.107 ----- ----- ----- -0.254 RESID 48 (P): ----- -0.264 ----- ----- ----- ----- RESID 49 (R): -2.528 0.143 ----- ----- ----- -0.179 RESID 50 (L): 1.355 -0.115 ----- ----- ----- 0.768 RESID 51 (D): -1.748 -0.296 ----- ----- ----- 0.127 RESID 52 (M): -0.955 0.025 ----- ----- ----- -0.191 RESID 53 (P): ----- -0.031 ----- ----- ----- ----- RESID 54 (D): -3.583 -0.194 ----- ----- ----- -0.347 RESID 55 (D): -3.644 -0.034 ----- ----- ----- -0.567 RESID 56 (R): -2.495 0.226 ----- ----- ----- -0.188 RESID 57 (C): -0.809 0.249 ----- ----- ----- 0.330 RESID 58 (T): 2.205 0.342 ----- ----- ----- 1.726 RESID 59 (G): 5.708 ----- ----- ----- ----- 0.427 RESID 60 (Q): -0.256 0.252 ----- ----- ----- 0.347 RESID 61 (S): -0.217 -0.466 ----- ----- ----- -0.653 RESID 62 (A): 1.913 0.193 ----- ----- ----- 0.621 RESID 63 (D): 5.177 0.188 ----- ----- ----- 0.220 RESID 64 (C): 5.485 0.617 ----- ----- ----- 0.430 RESID 65 (P): ----- -0.146 ----- ----- ----- ----- RESID 66 (R): 7.391 -0.212 ----- ----- ----- 0.536 RESID 67 (Y): 9.197 0.082 ----- ----- ----- -0.104 DATA CS_STAT_INFO N RMS: 4.681 ppm Count: 60 Average Difference: -2.332 +/- 4.093 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 70 Average Difference: -0.077 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 60 Average Difference: -0.181 +/- 0.452 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.919 3.366 RESID 2 (K): H 8.331 8.331 8.221 0.110 RESID 3 (E): N 125.356 125.356 121.026 4.330 RESID 3 (E): HA 4.322 4.322 4.452 -0.130 RESID 3 (E): H 8.659 8.659 8.404 0.255 RESID 4 (C): N 123.773 123.773 119.563 4.210 RESID 4 (C): HA 4.975 4.975 5.153 -0.178 RESID 4 (C): H 8.116 8.116 8.043 0.073 RESID 5 (D): N 123.756 123.756 124.763 -1.007 RESID 5 (D): HA 4.817 4.817 4.886 -0.069 RESID 5 (D): H 8.776 8.776 8.789 -0.013 RESID 6 (C): N 116.724 116.724 114.751 1.973 RESID 6 (C): HA 4.931 4.931 5.171 -0.240 RESID 6 (C): H 6.975 6.975 7.460 -0.485 RESID 7 (S): N 123.545 123.545 115.809 7.736 RESID 7 (S): HA 4.226 4.226 4.719 -0.493 RESID 7 (S): H 9.659 9.659 8.994 0.665 RESID 8 (S): N 119.712 119.712 117.331 2.381 RESID 8 (S): HA 5.137 5.137 4.940 0.197 RESID 8 (S): H 7.862 7.862 7.631 0.231 RESID 9 (P): HA 4.559 4.559 4.485 0.074 RESID 10 (E): N 120.855 120.855 118.043 2.812 RESID 10 (E): HA 4.294 4.294 4.498 -0.204 RESID 10 (E): H 8.244 8.244 8.075 0.169 RESID 11 (N): N 124.776 124.776 119.693 5.083 RESID 11 (N): HA 4.794 4.794 5.101 -0.307 RESID 11 (N): H 7.260 7.260 7.598 -0.338 RESID 12 (P): HA 4.704 4.704 4.450 0.254 RESID 13 (C): N 121.945 121.945 116.857 5.088 RESID 13 (C): HA 4.648 4.648 4.221 0.427 RESID 13 (C): H 8.931 8.931 8.468 0.463 RESID 14 (C): N 116.460 116.460 117.938 -1.478 RESID 14 (C): HA 5.056 5.056 4.438 0.618 RESID 14 (C): H 7.543 7.543 7.872 -0.329 RESID 15 (D): N 125.197 125.197 125.820 -0.623 RESID 15 (D): HA 4.570 4.570 4.644 -0.074 RESID 15 (D): H 8.212 8.212 8.944 -0.732 RESID 16 (A): N 135.341 135.341 126.888 8.453 RESID 16 (A): HA 4.148 4.148 4.081 0.067 RESID 16 (A): H 8.996 8.996 8.502 0.494 RESID 17 (A): N 109.481 109.481 121.559 -12.078 RESID 17 (A): HA 4.361 4.361 4.110 0.251 RESID 17 (A): H 8.669 8.669 8.343 0.326 RESID 18 (T): N 109.481 109.481 110.255 -0.774 RESID 18 (T): HA 4.445 4.445 4.502 -0.057 RESID 18 (T): H 7.743 7.743 7.835 -0.092 RESID 19 (C): N 123.176 123.176 116.853 6.323 RESID 19 (C): HA 4.642 4.642 4.122 0.520 RESID 19 (C): H 8.601 8.601 7.711 0.890 RESID 20 (K): N 122.525 122.525 117.096 5.429 RESID 20 (K): HA 4.945 4.945 4.653 0.292 RESID 20 (K): H 7.964 7.964 7.353 0.611 RESID 21 (L): N 124.582 124.582 121.761 2.821 RESID 21 (L): HA 4.285 4.285 4.539 -0.254 RESID 21 (L): H 9.211 9.211 8.702 0.509 RESID 22 (R): N 126.604 126.604 125.232 1.372 RESID 22 (R): HA 4.448 4.448 4.364 0.084 RESID 22 (R): H 8.490 8.490 8.219 0.271 RESID 23 (P): HA 4.389 4.389 4.522 -0.133 RESID 24 (G): N 117.708 117.708 107.281 10.427 RESID 24 (G): H 8.830 8.830 8.532 0.298 RESID 25 (A): N 127.553 127.553 126.441 1.112 RESID 25 (A): HA 4.540 4.540 4.395 0.145 RESID 25 (A): H 7.942 7.942 8.275 -0.333 RESID 26 (Q): N 122.086 122.086 116.801 5.285 RESID 26 (Q): HA 4.113 4.113 4.405 -0.292 RESID 26 (Q): H 8.827 8.827 9.130 -0.303 RESID 27 (C): N 117.409 117.409 111.860 5.549 RESID 27 (C): HA 4.555 4.555 4.956 -0.401 RESID 27 (C): H 7.805 7.805 7.092 0.713 RESID 28 (G): N 109.041 109.041 107.430 1.611 RESID 28 (G): H 9.163 9.163 8.687 0.476 RESID 29 (E): N 122.174 122.174 118.016 4.158 RESID 29 (E): HA 4.782 4.782 4.521 0.261 RESID 29 (E): H 7.844 7.844 7.776 0.068 RESID 30 (G): N 112.663 112.663 106.722 5.941 RESID 30 (G): H 8.391 8.391 8.153 0.238 RESID 31 (L): N 125.039 125.039 121.530 3.509 RESID 31 (L): HA 4.354 4.354 4.171 0.183 RESID 31 (L): H 8.960 8.960 8.489 0.471 RESID 32 (C): N 119.167 119.167 114.932 4.235 RESID 32 (C): HA 5.108 5.108 4.740 0.368 RESID 32 (C): H 8.467 8.467 8.485 -0.018 RESID 33 (C): N 125.303 125.303 121.629 3.674 RESID 33 (C): HA 5.291 5.291 5.236 0.055 RESID 33 (C): H 7.365 7.365 8.120 -0.755 RESID 34 (E): N 132.652 132.652 126.897 5.755 RESID 34 (E): HA 4.682 4.682 4.702 -0.020 RESID 34 (E): H 9.742 9.742 9.212 0.530 RESID 35 (Q): N 129.593 129.593 122.752 6.841 RESID 35 (Q): HA 3.999 3.999 3.909 0.090 RESID 35 (Q): H 9.453 9.453 9.083 0.370 RESID 36 (C): N 109.569 109.569 110.992 -1.423 RESID 36 (C): HA 4.801 4.801 4.218 0.583 RESID 36 (C): H 8.492 8.492 8.365 0.127 RESID 37 (K): N 125.110 125.110 117.263 7.847 RESID 37 (K): HA 4.703 4.703 4.367 0.336 RESID 37 (K): H 8.024 8.024 7.483 0.541 RESID 38 (F): N 123.897 123.897 118.548 5.349 RESID 38 (F): HA 5.141 5.141 5.104 0.037 RESID 38 (F): H 8.276 8.276 8.116 0.160 RESID 39 (S): N 125.655 125.655 117.481 8.174 RESID 39 (S): HA 4.274 4.274 4.350 -0.076 RESID 39 (S): H 9.044 9.044 8.763 0.281 RESID 40 (R): N 125.848 125.848 118.451 7.397 RESID 40 (R): HA 4.101 4.101 4.570 -0.469 RESID 40 (R): H 8.573 8.573 7.999 0.574 RESID 41 (A): N 127.729 127.729 124.892 2.837 RESID 41 (A): HA 3.724 3.724 4.401 -0.677 RESID 41 (A): H 8.501 8.501 8.698 -0.197 RESID 42 (G): N 114.579 114.579 108.653 5.926 RESID 42 (G): H 8.619 8.619 8.464 0.155 RESID 43 (K): N 126.780 126.780 121.453 5.327 RESID 43 (K): HA 4.149 4.149 4.558 -0.409 RESID 43 (K): H 7.535 7.535 7.567 -0.032 RESID 44 (I): N 128.670 128.670 128.322 0.348 RESID 44 (I): HA 4.225 4.225 4.082 0.143 RESID 44 (I): H 8.700 8.700 8.784 -0.084 RESID 45 (C): N 122.700 122.700 123.539 -0.839 RESID 45 (C): HA 5.069 5.069 4.686 0.383 RESID 45 (C): H 9.130 9.130 9.082 0.048 RESID 46 (R): N 120.710 120.710 119.405 1.305 RESID 46 (R): HA 4.443 4.443 4.569 -0.126 RESID 46 (R): H 7.630 7.630 7.666 -0.036 RESID 47 (I): N 124.200 124.200 123.473 0.727 RESID 47 (I): HA 4.465 4.465 4.423 0.042 RESID 47 (I): H 8.240 8.240 8.410 -0.170 RESID 48 (P): HA 4.405 4.405 4.609 -0.204 RESID 49 (R): N 118.730 118.730 121.343 -2.613 RESID 49 (R): HA 4.381 4.381 4.545 -0.164 RESID 49 (R): H 8.410 8.410 8.439 -0.029 RESID 50 (L): N 120.220 120.220 117.165 3.055 RESID 50 (L): HA 4.112 4.112 4.715 -0.603 RESID 50 (L): H 8.270 8.270 7.783 0.487 RESID 51 (D): N 116.240 116.240 119.574 -3.334 RESID 51 (D): HA 4.440 4.440 4.378 0.062 RESID 51 (D): H 8.580 8.580 8.316 0.264 RESID 52 (M): N 118.970 118.970 118.414 0.556 RESID 52 (M): HA 4.902 4.902 4.830 0.072 RESID 52 (M): H 7.680 7.680 8.085 -0.405 RESID 53 (P): HA 4.420 4.420 4.584 -0.164 RESID 54 (D): N 118.730 118.730 121.050 -2.320 RESID 54 (D): HA 4.538 4.538 4.459 0.079 RESID 54 (D): H 8.110 8.110 8.344 -0.234 RESID 55 (D): N 120.960 120.960 124.564 -3.604 RESID 55 (D): HA 4.936 4.936 4.816 0.120 RESID 55 (D): H 8.420 8.420 8.213 0.207 RESID 56 (R): N 118.970 118.970 122.814 -3.844 RESID 56 (R): HA 5.270 5.270 5.020 0.250 RESID 56 (R): H 8.270 8.270 8.271 -0.001 RESID 57 (C): N 119.220 119.220 118.755 0.465 RESID 57 (C): HA 4.803 4.803 4.489 0.314 RESID 57 (C): H 9.260 9.260 8.928 0.332 RESID 58 (T): N 117.445 117.445 114.547 2.898 RESID 58 (T): HA 4.442 4.442 4.142 0.300 RESID 58 (T): H 10.180 10.180 8.810 1.370 RESID 59 (G): N 115.880 115.880 109.858 6.022 RESID 59 (G): H 8.546 8.546 8.237 0.309 RESID 60 (Q): N 119.027 119.027 119.999 -0.972 RESID 60 (Q): HA 4.298 4.298 3.620 0.678 RESID 60 (Q): H 7.986 7.986 7.563 0.423 RESID 61 (S): N 114.913 114.913 116.566 -1.653 RESID 61 (S): HA 3.880 3.880 4.273 -0.393 RESID 61 (S): H 6.630 6.630 7.243 -0.613 RESID 62 (A): N 129.628 129.628 127.910 1.718 RESID 62 (A): HA 4.435 4.435 4.445 -0.010 RESID 62 (A): H 9.027 9.027 8.253 0.774 RESID 63 (D): N 121.506 121.506 116.579 4.927 RESID 63 (D): HA 4.895 4.895 4.828 0.067 RESID 63 (D): H 8.080 8.080 7.972 0.108 RESID 64 (C): N 125.936 125.936 121.256 4.680 RESID 64 (C): HA 5.403 5.403 4.751 0.652 RESID 64 (C): H 8.924 8.924 8.486 0.438 RESID 65 (P): HA 4.375 4.375 4.553 -0.178 RESID 66 (R): N 123.580 123.580 118.352 5.228 RESID 66 (R): HA 4.362 4.362 4.474 -0.112 RESID 66 (R): H 8.203 8.203 8.151 0.052 RESID 67 (Y): N 128.872 128.872 120.202 8.670 RESID 67 (Y): HA 4.459 4.459 4.605 -0.146 RESID 67 (Y): H 8.650 8.650 8.621 0.029 N HA C CA CB H RESID 3 (E): 4.330 -0.130 ----- ----- ----- 0.255 RESID 4 (C): 4.210 -0.178 ----- ----- ----- 0.073 RESID 5 (D): -1.007 -0.069 ----- ----- ----- -0.013 RESID 6 (C): 1.973 -0.240 ----- ----- ----- -0.485 RESID 7 (S): 7.736 -0.493 ----- ----- ----- 0.665 RESID 8 (S): 2.381 0.197 ----- ----- ----- 0.231 RESID 9 (P): ----- 0.074 ----- ----- ----- ----- RESID 10 (E): 2.812 -0.204 ----- ----- ----- 0.169 RESID 11 (N): 5.083 -0.307 ----- ----- ----- -0.338 RESID 12 (P): ----- 0.254 ----- ----- ----- ----- RESID 13 (C): 5.088 0.427 ----- ----- ----- 0.463 RESID 14 (C): -1.478 0.618 ----- ----- ----- -0.329 RESID 15 (D): -0.623 -0.074 ----- ----- ----- -0.732 RESID 16 (A): 8.453 0.067 ----- ----- ----- 0.494 RESID 17 (A): -12.078 0.251 ----- ----- ----- 0.326 RESID 18 (T): -0.774 -0.057 ----- ----- ----- -0.092 RESID 19 (C): 6.323 0.520 ----- ----- ----- 0.890 RESID 20 (K): 5.429 0.292 ----- ----- ----- 0.611 RESID 21 (L): 2.821 -0.254 ----- ----- ----- 0.509 RESID 22 (R): 1.372 0.084 ----- ----- ----- 0.271 RESID 23 (P): ----- -0.133 ----- ----- ----- ----- RESID 24 (G): 10.427 ----- ----- ----- ----- 0.298 RESID 25 (A): 1.112 0.145 ----- ----- ----- -0.333 RESID 26 (Q): 5.285 -0.292 ----- ----- ----- -0.303 RESID 27 (C): 5.549 -0.401 ----- ----- ----- 0.713 RESID 28 (G): 1.611 ----- ----- ----- ----- 0.476 RESID 29 (E): 4.158 0.261 ----- ----- ----- 0.068 RESID 30 (G): 5.941 ----- ----- ----- ----- 0.238 RESID 31 (L): 3.509 0.183 ----- ----- ----- 0.471 RESID 32 (C): 4.235 0.368 ----- ----- ----- -0.018 RESID 33 (C): 3.674 0.055 ----- ----- ----- -0.755 RESID 34 (E): 5.755 -0.020 ----- ----- ----- 0.530 RESID 35 (Q): 6.841 0.090 ----- ----- ----- 0.370 RESID 36 (C): -1.423 0.583 ----- ----- ----- 0.127 RESID 37 (K): 7.847 0.336 ----- ----- ----- 0.541 RESID 38 (F): 5.349 0.037 ----- ----- ----- 0.160 RESID 39 (S): 8.174 -0.076 ----- ----- ----- 0.281 RESID 40 (R): 7.397 -0.469 ----- ----- ----- 0.574 RESID 41 (A): 2.837 -0.677 ----- ----- ----- -0.197 RESID 42 (G): 5.926 ----- ----- ----- ----- 0.155 RESID 43 (K): 5.327 -0.409 ----- ----- ----- -0.032 RESID 44 (I): 0.348 0.143 ----- ----- ----- -0.084 RESID 45 (C): -0.839 0.383 ----- ----- ----- 0.048 RESID 46 (R): 1.305 -0.126 ----- ----- ----- -0.036 RESID 47 (I): 0.727 0.042 ----- ----- ----- -0.170 RESID 48 (P): ----- -0.204 ----- ----- ----- ----- RESID 49 (R): -2.613 -0.164 ----- ----- ----- -0.029 RESID 50 (L): 3.055 -0.603 ----- ----- ----- 0.487 RESID 51 (D): -3.334 0.062 ----- ----- ----- 0.264 RESID 52 (M): 0.556 0.072 ----- ----- ----- -0.405 RESID 53 (P): ----- -0.164 ----- ----- ----- ----- RESID 54 (D): -2.320 0.079 ----- ----- ----- -0.234 RESID 55 (D): -3.604 0.120 ----- ----- ----- 0.207 RESID 56 (R): -3.844 0.250 ----- ----- ----- -0.001 RESID 57 (C): 0.465 0.314 ----- ----- ----- 0.332 RESID 58 (T): 2.898 0.300 ----- ----- ----- 1.370 RESID 59 (G): 6.022 ----- ----- ----- ----- 0.309 RESID 60 (Q): -0.972 0.678 ----- ----- ----- 0.423 RESID 61 (S): -1.653 -0.393 ----- ----- ----- -0.613 RESID 62 (A): 1.718 -0.010 ----- ----- ----- 0.774 RESID 63 (D): 4.927 0.067 ----- ----- ----- 0.108 RESID 64 (C): 4.680 0.652 ----- ----- ----- 0.438 RESID 65 (P): ----- -0.178 ----- ----- ----- ----- RESID 66 (R): 5.228 -0.112 ----- ----- ----- 0.052 RESID 67 (Y): 8.670 -0.146 ----- ----- ----- 0.029 DATA CS_STAT_INFO N RMS: 4.786 ppm Count: 60 Average Difference: -2.773 +/- 3.934 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 70 Average Difference: -0.067 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 60 Average Difference: -0.162 +/- 0.396 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 123.131 2.154 RESID 2 (K): H 8.331 8.331 8.193 0.138 RESID 3 (E): N 125.356 125.356 121.909 3.447 RESID 3 (E): HA 4.322 4.322 4.407 -0.085 RESID 3 (E): H 8.659 8.659 8.582 0.077 RESID 4 (C): N 123.773 123.773 118.849 4.924 RESID 4 (C): HA 4.975 4.975 4.616 0.359 RESID 4 (C): H 8.116 8.116 7.664 0.452 RESID 5 (D): N 123.756 123.756 125.254 -1.498 RESID 5 (D): HA 4.817 4.817 5.019 -0.202 RESID 5 (D): H 8.776 8.776 9.062 -0.286 RESID 6 (C): N 116.724 116.724 115.053 1.671 RESID 6 (C): HA 4.931 4.931 5.037 -0.106 RESID 6 (C): H 6.975 6.975 7.614 -0.639 RESID 7 (S): N 123.545 123.545 115.340 8.205 RESID 7 (S): HA 4.226 4.226 4.126 0.100 RESID 7 (S): H 9.659 9.659 8.384 1.275 RESID 8 (S): N 119.712 119.712 115.599 4.113 RESID 8 (S): HA 5.137 5.137 4.810 0.327 RESID 8 (S): H 7.862 7.862 7.974 -0.112 RESID 9 (P): HA 4.559 4.559 4.436 0.123 RESID 10 (E): N 120.855 120.855 119.459 1.396 RESID 10 (E): HA 4.294 4.294 4.456 -0.162 RESID 10 (E): H 8.244 8.244 8.067 0.177 RESID 11 (N): N 124.776 124.776 120.596 4.180 RESID 11 (N): HA 4.794 4.794 5.127 -0.333 RESID 11 (N): H 7.260 7.260 8.399 -1.139 RESID 12 (P): HA 4.704 4.704 4.499 0.205 RESID 13 (C): N 121.945 121.945 116.382 5.563 RESID 13 (C): HA 4.648 4.648 4.320 0.328 RESID 13 (C): H 8.931 8.931 8.473 0.458 RESID 14 (C): N 116.460 116.460 119.690 -3.230 RESID 14 (C): HA 5.056 5.056 5.014 0.042 RESID 14 (C): H 7.543 7.543 7.830 -0.287 RESID 15 (D): N 125.197 125.197 128.479 -3.282 RESID 15 (D): HA 4.570 4.570 4.680 -0.110 RESID 15 (D): H 8.212 8.212 8.344 -0.132 RESID 16 (A): N 135.341 135.341 129.776 5.565 RESID 16 (A): HA 4.148 4.148 3.980 0.168 RESID 16 (A): H 8.996 8.996 8.324 0.672 RESID 17 (A): N 109.481 109.481 121.250 -11.769 RESID 17 (A): HA 4.361 4.361 4.065 0.296 RESID 17 (A): H 8.669 8.669 8.334 0.335 RESID 18 (T): N 109.481 109.481 107.270 2.211 RESID 18 (T): HA 4.445 4.445 4.457 -0.012 RESID 18 (T): H 7.743 7.743 7.625 0.118 RESID 19 (C): N 123.176 123.176 119.922 3.254 RESID 19 (C): HA 4.642 4.642 4.121 0.521 RESID 19 (C): H 8.601 8.601 8.866 -0.265 RESID 20 (K): N 122.525 122.525 118.691 3.834 RESID 20 (K): HA 4.945 4.945 4.948 -0.003 RESID 20 (K): H 7.964 7.964 7.726 0.238 RESID 21 (L): N 124.582 124.582 117.897 6.685 RESID 21 (L): HA 4.285 4.285 5.047 -0.762 RESID 21 (L): H 9.211 9.211 8.131 1.080 RESID 22 (R): N 126.604 126.604 121.112 5.492 RESID 22 (R): HA 4.448 4.448 4.683 -0.235 RESID 22 (R): H 8.490 8.490 8.566 -0.076 RESID 23 (P): HA 4.389 4.389 4.300 0.089 RESID 24 (G): N 117.708 117.708 108.934 8.774 RESID 24 (G): H 8.830 8.830 8.849 -0.019 RESID 25 (A): N 127.553 127.553 122.625 4.928 RESID 25 (A): HA 4.540 4.540 4.397 0.143 RESID 25 (A): H 7.942 7.942 7.226 0.716 RESID 26 (Q): N 122.086 122.086 116.358 5.728 RESID 26 (Q): HA 4.113 4.113 4.365 -0.252 RESID 26 (Q): H 8.827 8.827 8.615 0.212 RESID 27 (C): N 117.409 117.409 116.724 0.685 RESID 27 (C): HA 4.555 4.555 4.730 -0.175 RESID 27 (C): H 7.805 7.805 7.804 0.001 RESID 28 (G): N 109.041 109.041 109.634 -0.593 RESID 28 (G): H 9.163 9.163 8.366 0.797 RESID 29 (E): N 122.174 122.174 119.786 2.388 RESID 29 (E): HA 4.782 4.782 4.554 0.228 RESID 29 (E): H 7.844 7.844 7.554 0.290 RESID 30 (G): N 112.663 112.663 110.150 2.513 RESID 30 (G): H 8.391 8.391 8.186 0.205 RESID 31 (L): N 125.039 125.039 120.195 4.844 RESID 31 (L): HA 4.354 4.354 4.439 -0.085 RESID 31 (L): H 8.960 8.960 8.692 0.268 RESID 32 (C): N 119.167 119.167 114.691 4.476 RESID 32 (C): HA 5.108 5.108 4.693 0.415 RESID 32 (C): H 8.467 8.467 8.076 0.391 RESID 33 (C): N 125.303 125.303 121.220 4.083 RESID 33 (C): HA 5.291 5.291 5.390 -0.099 RESID 33 (C): H 7.365 7.365 8.383 -1.018 RESID 34 (E): N 132.652 132.652 124.310 8.342 RESID 34 (E): HA 4.682 4.682 4.567 0.115 RESID 34 (E): H 9.742 9.742 8.323 1.419 RESID 35 (Q): N 129.593 129.593 122.729 6.864 RESID 35 (Q): HA 3.999 3.999 3.997 0.002 RESID 35 (Q): H 9.453 9.453 9.087 0.366 RESID 36 (C): N 109.569 109.569 111.812 -2.243 RESID 36 (C): HA 4.801 4.801 4.139 0.662 RESID 36 (C): H 8.492 8.492 8.579 -0.087 RESID 37 (K): N 125.110 125.110 118.274 6.836 RESID 37 (K): HA 4.703 4.703 4.460 0.243 RESID 37 (K): H 8.024 8.024 7.354 0.670 RESID 38 (F): N 123.897 123.897 119.235 4.662 RESID 38 (F): HA 5.141 5.141 4.921 0.220 RESID 38 (F): H 8.276 8.276 8.052 0.224 RESID 39 (S): N 125.655 125.655 118.524 7.131 RESID 39 (S): HA 4.274 4.274 4.385 -0.111 RESID 39 (S): H 9.044 9.044 9.214 -0.170 RESID 40 (R): N 125.848 125.848 125.659 0.189 RESID 40 (R): HA 4.101 4.101 4.050 0.051 RESID 40 (R): H 8.573 8.573 8.723 -0.150 RESID 41 (A): N 127.729 127.729 121.650 6.079 RESID 41 (A): HA 3.724 3.724 4.295 -0.571 RESID 41 (A): H 8.501 8.501 8.030 0.471 RESID 42 (G): N 114.579 114.579 111.387 3.192 RESID 42 (G): H 8.619 8.619 9.186 -0.567 RESID 43 (K): N 126.780 126.780 121.049 5.731 RESID 43 (K): HA 4.149 4.149 4.390 -0.241 RESID 43 (K): H 7.535 7.535 7.427 0.108 RESID 44 (I): N 128.670 128.670 127.625 1.045 RESID 44 (I): HA 4.225 4.225 4.161 0.064 RESID 44 (I): H 8.700 8.700 8.642 0.058 RESID 45 (C): N 122.700 122.700 122.406 0.294 RESID 45 (C): HA 5.069 5.069 4.762 0.307 RESID 45 (C): H 9.130 9.130 8.759 0.371 RESID 46 (R): N 120.710 120.710 119.300 1.410 RESID 46 (R): HA 4.443 4.443 4.553 -0.110 RESID 46 (R): H 7.630 7.630 7.543 0.087 RESID 47 (I): N 124.200 124.200 122.801 1.399 RESID 47 (I): HA 4.465 4.465 4.822 -0.357 RESID 47 (I): H 8.240 8.240 8.599 -0.359 RESID 48 (P): HA 4.405 4.405 4.552 -0.147 RESID 49 (R): N 118.730 118.730 123.562 -4.832 RESID 49 (R): HA 4.381 4.381 4.343 0.038 RESID 49 (R): H 8.410 8.410 8.215 0.195 RESID 50 (L): N 120.220 120.220 115.502 4.718 RESID 50 (L): HA 4.112 4.112 4.800 -0.688 RESID 50 (L): H 8.270 8.270 7.645 0.625 RESID 51 (D): N 116.240 116.240 119.305 -3.065 RESID 51 (D): HA 4.440 4.440 4.521 -0.081 RESID 51 (D): H 8.580 8.580 7.770 0.810 RESID 52 (M): N 118.970 118.970 121.392 -2.422 RESID 52 (M): HA 4.902 4.902 4.787 0.115 RESID 52 (M): H 7.680 7.680 7.904 -0.224 RESID 53 (P): HA 4.420 4.420 4.487 -0.067 RESID 54 (D): N 118.730 118.730 119.922 -1.192 RESID 54 (D): HA 4.538 4.538 4.486 0.052 RESID 54 (D): H 8.110 8.110 8.285 -0.175 RESID 55 (D): N 120.960 120.960 123.313 -2.353 RESID 55 (D): HA 4.936 4.936 4.566 0.370 RESID 55 (D): H 8.420 8.420 8.087 0.333 RESID 56 (R): N 118.970 118.970 120.880 -1.910 RESID 56 (R): HA 5.270 5.270 4.954 0.316 RESID 56 (R): H 8.270 8.270 8.239 0.031 RESID 57 (C): N 119.220 119.220 119.010 0.210 RESID 57 (C): HA 4.803 4.803 4.668 0.135 RESID 57 (C): H 9.260 9.260 8.947 0.313 RESID 58 (T): N 117.445 117.445 113.520 3.925 RESID 58 (T): HA 4.442 4.442 4.011 0.431 RESID 58 (T): H 10.180 10.180 9.012 1.168 RESID 59 (G): N 115.880 115.880 110.028 5.852 RESID 59 (G): H 8.546 8.546 8.461 0.085 RESID 60 (Q): N 119.027 119.027 119.996 -0.969 RESID 60 (Q): HA 4.298 4.298 4.165 0.133 RESID 60 (Q): H 7.986 7.986 8.063 -0.077 RESID 61 (S): N 114.913 114.913 117.645 -2.732 RESID 61 (S): HA 3.880 3.880 4.111 -0.231 RESID 61 (S): H 6.630 6.630 7.328 -0.698 RESID 62 (A): N 129.628 129.628 128.609 1.019 RESID 62 (A): HA 4.435 4.435 4.534 -0.099 RESID 62 (A): H 9.027 9.027 8.055 0.972 RESID 63 (D): N 121.506 121.506 116.719 4.787 RESID 63 (D): HA 4.895 4.895 4.715 0.180 RESID 63 (D): H 8.080 8.080 8.019 0.061 RESID 64 (C): N 125.936 125.936 120.272 5.664 RESID 64 (C): HA 5.403 5.403 4.847 0.556 RESID 64 (C): H 8.924 8.924 8.473 0.451 RESID 65 (P): HA 4.375 4.375 4.561 -0.186 RESID 66 (R): N 123.580 123.580 119.054 4.526 RESID 66 (R): HA 4.362 4.362 4.484 -0.122 RESID 66 (R): H 8.203 8.203 8.282 -0.079 RESID 67 (Y): N 128.872 128.872 123.101 5.771 RESID 67 (Y): HA 4.459 4.459 4.414 0.045 RESID 67 (Y): H 8.650 8.650 8.802 -0.152 N HA C CA CB H RESID 3 (E): 3.447 -0.085 ----- ----- ----- 0.077 RESID 4 (C): 4.924 0.359 ----- ----- ----- 0.452 RESID 5 (D): -1.498 -0.202 ----- ----- ----- -0.286 RESID 6 (C): 1.671 -0.106 ----- ----- ----- -0.639 RESID 7 (S): 8.205 0.100 ----- ----- ----- 1.275 RESID 8 (S): 4.113 0.327 ----- ----- ----- -0.112 RESID 9 (P): ----- 0.123 ----- ----- ----- ----- RESID 10 (E): 1.396 -0.162 ----- ----- ----- 0.177 RESID 11 (N): 4.180 -0.333 ----- ----- ----- -1.139 RESID 12 (P): ----- 0.205 ----- ----- ----- ----- RESID 13 (C): 5.563 0.328 ----- ----- ----- 0.458 RESID 14 (C): -3.230 0.042 ----- ----- ----- -0.287 RESID 15 (D): -3.282 -0.110 ----- ----- ----- -0.132 RESID 16 (A): 5.565 0.168 ----- ----- ----- 0.672 RESID 17 (A): -11.769 0.296 ----- ----- ----- 0.335 RESID 18 (T): 2.211 -0.012 ----- ----- ----- 0.118 RESID 19 (C): 3.254 0.521 ----- ----- ----- -0.265 RESID 20 (K): 3.834 -0.003 ----- ----- ----- 0.238 RESID 21 (L): 6.685 -0.762 ----- ----- ----- 1.080 RESID 22 (R): 5.492 -0.235 ----- ----- ----- -0.076 RESID 23 (P): ----- 0.089 ----- ----- ----- ----- RESID 24 (G): 8.774 ----- ----- ----- ----- -0.019 RESID 25 (A): 4.928 0.143 ----- ----- ----- 0.716 RESID 26 (Q): 5.728 -0.252 ----- ----- ----- 0.212 RESID 27 (C): 0.685 -0.175 ----- ----- ----- 0.001 RESID 28 (G): -0.593 ----- ----- ----- ----- 0.797 RESID 29 (E): 2.388 0.228 ----- ----- ----- 0.290 RESID 30 (G): 2.513 ----- ----- ----- ----- 0.205 RESID 31 (L): 4.844 -0.085 ----- ----- ----- 0.268 RESID 32 (C): 4.476 0.415 ----- ----- ----- 0.391 RESID 33 (C): 4.083 -0.099 ----- ----- ----- -1.018 RESID 34 (E): 8.342 0.115 ----- ----- ----- 1.419 RESID 35 (Q): 6.864 0.002 ----- ----- ----- 0.366 RESID 36 (C): -2.243 0.662 ----- ----- ----- -0.087 RESID 37 (K): 6.836 0.243 ----- ----- ----- 0.670 RESID 38 (F): 4.662 0.220 ----- ----- ----- 0.224 RESID 39 (S): 7.131 -0.111 ----- ----- ----- -0.170 RESID 40 (R): 0.189 0.051 ----- ----- ----- -0.150 RESID 41 (A): 6.079 -0.571 ----- ----- ----- 0.471 RESID 42 (G): 3.192 ----- ----- ----- ----- -0.567 RESID 43 (K): 5.731 -0.241 ----- ----- ----- 0.108 RESID 44 (I): 1.045 0.064 ----- ----- ----- 0.058 RESID 45 (C): 0.294 0.307 ----- ----- ----- 0.371 RESID 46 (R): 1.410 -0.110 ----- ----- ----- 0.087 RESID 47 (I): 1.399 -0.357 ----- ----- ----- -0.359 RESID 48 (P): ----- -0.147 ----- ----- ----- ----- RESID 49 (R): -4.832 0.038 ----- ----- ----- 0.195 RESID 50 (L): 4.718 -0.688 ----- ----- ----- 0.625 RESID 51 (D): -3.065 -0.081 ----- ----- ----- 0.810 RESID 52 (M): -2.422 0.115 ----- ----- ----- -0.224 RESID 53 (P): ----- -0.067 ----- ----- ----- ----- RESID 54 (D): -1.192 0.052 ----- ----- ----- -0.175 RESID 55 (D): -2.353 0.370 ----- ----- ----- 0.333 RESID 56 (R): -1.910 0.316 ----- ----- ----- 0.031 RESID 57 (C): 0.210 0.135 ----- ----- ----- 0.313 RESID 58 (T): 3.925 0.431 ----- ----- ----- 1.168 RESID 59 (G): 5.852 ----- ----- ----- ----- 0.085 RESID 60 (Q): -0.969 0.133 ----- ----- ----- -0.077 RESID 61 (S): -2.732 -0.231 ----- ----- ----- -0.698 RESID 62 (A): 1.019 -0.099 ----- ----- ----- 0.972 RESID 63 (D): 4.787 0.180 ----- ----- ----- 0.061 RESID 64 (C): 5.664 0.556 ----- ----- ----- 0.451 RESID 65 (P): ----- -0.186 ----- ----- ----- ----- RESID 66 (R): 4.526 -0.122 ----- ----- ----- -0.079 RESID 67 (Y): 5.771 0.045 ----- ----- ----- -0.152 DATA CS_STAT_INFO N RMS: 4.562 ppm Count: 60 Average Difference: -2.478 +/- 3.863 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 70 Average Difference: -0.056 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 60 Average Difference: -0.167 +/- 0.500 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 122.692 2.593 RESID 2 (K): H 8.331 8.331 8.001 0.330 RESID 3 (E): N 125.356 125.356 120.692 4.664 RESID 3 (E): HA 4.322 4.322 4.395 -0.073 RESID 3 (E): H 8.659 8.659 8.630 0.029 RESID 4 (C): N 123.773 123.773 118.530 5.243 RESID 4 (C): HA 4.975 4.975 4.842 0.133 RESID 4 (C): H 8.116 8.116 7.742 0.374 RESID 5 (D): N 123.756 123.756 121.433 2.323 RESID 5 (D): HA 4.817 4.817 4.951 -0.134 RESID 5 (D): H 8.776 8.776 9.382 -0.606 RESID 6 (C): N 116.724 116.724 112.979 3.745 RESID 6 (C): HA 4.931 4.931 4.877 0.054 RESID 6 (C): H 6.975 6.975 8.219 -1.244 RESID 7 (S): N 123.545 123.545 114.827 8.718 RESID 7 (S): HA 4.226 4.226 4.084 0.142 RESID 7 (S): H 9.659 9.659 8.827 0.832 RESID 8 (S): N 119.712 119.712 115.839 3.873 RESID 8 (S): HA 5.137 5.137 4.888 0.249 RESID 8 (S): H 7.862 7.862 7.650 0.212 RESID 9 (P): HA 4.559 4.559 4.507 0.052 RESID 10 (E): N 120.855 120.855 117.871 2.984 RESID 10 (E): HA 4.294 4.294 4.463 -0.169 RESID 10 (E): H 8.244 8.244 8.136 0.108 RESID 11 (N): N 124.776 124.776 120.031 4.745 RESID 11 (N): HA 4.794 4.794 5.076 -0.282 RESID 11 (N): H 7.260 7.260 8.242 -0.982 RESID 12 (P): HA 4.704 4.704 4.511 0.193 RESID 13 (C): N 121.945 121.945 116.389 5.556 RESID 13 (C): HA 4.648 4.648 4.205 0.443 RESID 13 (C): H 8.931 8.931 8.179 0.752 RESID 14 (C): N 116.460 116.460 119.983 -3.523 RESID 14 (C): HA 5.056 5.056 4.559 0.497 RESID 14 (C): H 7.543 7.543 8.158 -0.615 RESID 15 (D): N 125.197 125.197 128.430 -3.233 RESID 15 (D): HA 4.570 4.570 4.498 0.072 RESID 15 (D): H 8.212 8.212 8.624 -0.412 RESID 16 (A): N 135.341 135.341 128.550 6.791 RESID 16 (A): HA 4.148 4.148 3.956 0.192 RESID 16 (A): H 8.996 8.996 8.550 0.446 RESID 17 (A): N 109.481 109.481 120.776 -11.295 RESID 17 (A): HA 4.361 4.361 4.126 0.235 RESID 17 (A): H 8.669 8.669 8.129 0.540 RESID 18 (T): N 109.481 109.481 111.596 -2.115 RESID 18 (T): HA 4.445 4.445 4.534 -0.089 RESID 18 (T): H 7.743 7.743 7.760 -0.017 RESID 19 (C): N 123.176 123.176 117.236 5.940 RESID 19 (C): HA 4.642 4.642 4.074 0.568 RESID 19 (C): H 8.601 8.601 8.210 0.391 RESID 20 (K): N 122.525 122.525 119.621 2.904 RESID 20 (K): HA 4.945 4.945 4.735 0.210 RESID 20 (K): H 7.964 7.964 7.388 0.576 RESID 21 (L): N 124.582 124.582 124.492 0.090 RESID 21 (L): HA 4.285 4.285 4.615 -0.330 RESID 21 (L): H 9.211 9.211 8.767 0.444 RESID 22 (R): N 126.604 126.604 125.421 1.183 RESID 22 (R): HA 4.448 4.448 4.343 0.105 RESID 22 (R): H 8.490 8.490 8.249 0.241 RESID 23 (P): HA 4.389 4.389 4.493 -0.104 RESID 24 (G): N 117.708 117.708 107.216 10.492 RESID 24 (G): H 8.830 8.830 8.482 0.348 RESID 25 (A): N 127.553 127.553 125.932 1.621 RESID 25 (A): HA 4.540 4.540 4.455 0.085 RESID 25 (A): H 7.942 7.942 8.295 -0.353 RESID 26 (Q): N 122.086 122.086 118.533 3.553 RESID 26 (Q): HA 4.113 4.113 4.334 -0.221 RESID 26 (Q): H 8.827 8.827 8.814 0.013 RESID 27 (C): N 117.409 117.409 114.287 3.122 RESID 27 (C): HA 4.555 4.555 4.876 -0.321 RESID 27 (C): H 7.805 7.805 7.434 0.371 RESID 28 (G): N 109.041 109.041 108.986 0.055 RESID 28 (G): H 9.163 9.163 8.688 0.475 RESID 29 (E): N 122.174 122.174 118.190 3.984 RESID 29 (E): HA 4.782 4.782 4.577 0.205 RESID 29 (E): H 7.844 7.844 7.537 0.307 RESID 30 (G): N 112.663 112.663 107.423 5.240 RESID 30 (G): H 8.391 8.391 8.112 0.279 RESID 31 (L): N 125.039 125.039 120.365 4.674 RESID 31 (L): HA 4.354 4.354 4.220 0.134 RESID 31 (L): H 8.960 8.960 8.710 0.250 RESID 32 (C): N 119.167 119.167 117.053 2.114 RESID 32 (C): HA 5.108 5.108 4.645 0.463 RESID 32 (C): H 8.467 8.467 8.512 -0.045 RESID 33 (C): N 125.303 125.303 124.197 1.106 RESID 33 (C): HA 5.291 5.291 5.317 -0.026 RESID 33 (C): H 7.365 7.365 8.975 -1.610 RESID 34 (E): N 132.652 132.652 126.677 5.975 RESID 34 (E): HA 4.682 4.682 4.656 0.026 RESID 34 (E): H 9.742 9.742 8.436 1.306 RESID 35 (Q): N 129.593 129.593 123.904 5.689 RESID 35 (Q): HA 3.999 3.999 3.987 0.012 RESID 35 (Q): H 9.453 9.453 9.085 0.368 RESID 36 (C): N 109.569 109.569 110.730 -1.161 RESID 36 (C): HA 4.801 4.801 4.263 0.538 RESID 36 (C): H 8.492 8.492 8.569 -0.077 RESID 37 (K): N 125.110 125.110 117.915 7.195 RESID 37 (K): HA 4.703 4.703 4.813 -0.110 RESID 37 (K): H 8.024 8.024 7.330 0.694 RESID 38 (F): N 123.897 123.897 119.303 4.594 RESID 38 (F): HA 5.141 5.141 4.804 0.337 RESID 38 (F): H 8.276 8.276 8.547 -0.271 RESID 39 (S): N 125.655 125.655 119.409 6.246 RESID 39 (S): HA 4.274 4.274 4.318 -0.044 RESID 39 (S): H 9.044 9.044 8.944 0.100 RESID 40 (R): N 125.848 125.848 119.496 6.352 RESID 40 (R): HA 4.101 4.101 4.533 -0.432 RESID 40 (R): H 8.573 8.573 8.544 0.029 RESID 41 (A): N 127.729 127.729 123.068 4.661 RESID 41 (A): HA 3.724 3.724 4.404 -0.680 RESID 41 (A): H 8.501 8.501 8.262 0.239 RESID 42 (G): N 114.579 114.579 113.619 0.960 RESID 42 (G): H 8.619 8.619 9.334 -0.715 RESID 43 (K): N 126.780 126.780 120.534 6.246 RESID 43 (K): HA 4.149 4.149 4.433 -0.284 RESID 43 (K): H 7.535 7.535 7.452 0.083 RESID 44 (I): N 128.670 128.670 126.352 2.318 RESID 44 (I): HA 4.225 4.225 4.120 0.105 RESID 44 (I): H 8.700 8.700 8.611 0.089 RESID 45 (C): N 122.700 122.700 121.557 1.143 RESID 45 (C): HA 5.069 5.069 4.784 0.285 RESID 45 (C): H 9.130 9.130 8.228 0.902 RESID 46 (R): N 120.710 120.710 120.326 0.384 RESID 46 (R): HA 4.443 4.443 4.559 -0.116 RESID 46 (R): H 7.630 7.630 7.531 0.099 RESID 47 (I): N 124.200 124.200 123.419 0.781 RESID 47 (I): HA 4.465 4.465 4.528 -0.063 RESID 47 (I): H 8.240 8.240 8.672 -0.432 RESID 48 (P): HA 4.405 4.405 4.512 -0.107 RESID 49 (R): N 118.730 118.730 118.170 0.560 RESID 49 (R): HA 4.381 4.381 4.557 -0.176 RESID 49 (R): H 8.410 8.410 8.135 0.275 RESID 50 (L): N 120.220 120.220 120.747 -0.527 RESID 50 (L): HA 4.112 4.112 4.419 -0.307 RESID 50 (L): H 8.270 8.270 8.651 -0.381 RESID 51 (D): N 116.240 116.240 118.706 -2.466 RESID 51 (D): HA 4.440 4.440 4.615 -0.175 RESID 51 (D): H 8.580 8.580 8.190 0.390 RESID 52 (M): N 118.970 118.970 117.718 1.252 RESID 52 (M): HA 4.902 4.902 4.824 0.078 RESID 52 (M): H 7.680 7.680 7.339 0.341 RESID 53 (P): HA 4.420 4.420 4.544 -0.124 RESID 54 (D): N 118.730 118.730 121.495 -2.765 RESID 54 (D): HA 4.538 4.538 4.616 -0.078 RESID 54 (D): H 8.110 8.110 8.317 -0.207 RESID 55 (D): N 120.960 120.960 122.094 -1.134 RESID 55 (D): HA 4.936 4.936 4.661 0.275 RESID 55 (D): H 8.420 8.420 8.187 0.233 RESID 56 (R): N 118.970 118.970 118.790 0.180 RESID 56 (R): HA 5.270 5.270 5.267 0.003 RESID 56 (R): H 8.270 8.270 8.395 -0.125 RESID 57 (C): N 119.220 119.220 117.222 1.998 RESID 57 (C): HA 4.803 4.803 4.796 0.007 RESID 57 (C): H 9.260 9.260 8.993 0.267 RESID 58 (T): N 117.445 117.445 112.707 4.738 RESID 58 (T): HA 4.442 4.442 4.138 0.304 RESID 58 (T): H 10.180 10.180 9.091 1.089 RESID 59 (G): N 115.880 115.880 110.569 5.311 RESID 59 (G): H 8.546 8.546 8.332 0.214 RESID 60 (Q): N 119.027 119.027 119.208 -0.181 RESID 60 (Q): HA 4.298 4.298 4.263 0.035 RESID 60 (Q): H 7.986 7.986 8.189 -0.203 RESID 61 (S): N 114.913 114.913 114.829 0.084 RESID 61 (S): HA 3.880 3.880 4.042 -0.162 RESID 61 (S): H 6.630 6.630 7.297 -0.667 RESID 62 (A): N 129.628 129.628 124.814 4.814 RESID 62 (A): HA 4.435 4.435 4.779 -0.344 RESID 62 (A): H 9.027 9.027 8.395 0.632 RESID 63 (D): N 121.506 121.506 115.978 5.528 RESID 63 (D): HA 4.895 4.895 4.708 0.187 RESID 63 (D): H 8.080 8.080 8.061 0.019 RESID 64 (C): N 125.936 125.936 119.292 6.644 RESID 64 (C): HA 5.403 5.403 4.848 0.555 RESID 64 (C): H 8.924 8.924 8.416 0.508 RESID 65 (P): HA 4.375 4.375 4.762 -0.387 RESID 66 (R): N 123.580 123.580 120.774 2.806 RESID 66 (R): HA 4.362 4.362 4.501 -0.139 RESID 66 (R): H 8.203 8.203 7.975 0.228 RESID 67 (Y): N 128.872 128.872 118.910 9.962 RESID 67 (Y): HA 4.459 4.459 4.681 -0.222 RESID 67 (Y): H 8.650 8.650 8.232 0.418 N HA C CA CB H RESID 3 (E): 4.664 -0.073 ----- ----- ----- 0.029 RESID 4 (C): 5.243 0.133 ----- ----- ----- 0.374 RESID 5 (D): 2.323 -0.134 ----- ----- ----- -0.606 RESID 6 (C): 3.745 0.054 ----- ----- ----- -1.244 RESID 7 (S): 8.718 0.142 ----- ----- ----- 0.832 RESID 8 (S): 3.873 0.249 ----- ----- ----- 0.212 RESID 9 (P): ----- 0.052 ----- ----- ----- ----- RESID 10 (E): 2.984 -0.169 ----- ----- ----- 0.108 RESID 11 (N): 4.745 -0.282 ----- ----- ----- -0.982 RESID 12 (P): ----- 0.193 ----- ----- ----- ----- RESID 13 (C): 5.556 0.443 ----- ----- ----- 0.752 RESID 14 (C): -3.523 0.497 ----- ----- ----- -0.615 RESID 15 (D): -3.233 0.072 ----- ----- ----- -0.412 RESID 16 (A): 6.791 0.192 ----- ----- ----- 0.446 RESID 17 (A): -11.295 0.235 ----- ----- ----- 0.540 RESID 18 (T): -2.115 -0.089 ----- ----- ----- -0.017 RESID 19 (C): 5.940 0.568 ----- ----- ----- 0.391 RESID 20 (K): 2.904 0.210 ----- ----- ----- 0.576 RESID 21 (L): 0.090 -0.330 ----- ----- ----- 0.444 RESID 22 (R): 1.183 0.105 ----- ----- ----- 0.241 RESID 23 (P): ----- -0.104 ----- ----- ----- ----- RESID 24 (G): 10.492 ----- ----- ----- ----- 0.348 RESID 25 (A): 1.621 0.085 ----- ----- ----- -0.353 RESID 26 (Q): 3.553 -0.221 ----- ----- ----- 0.013 RESID 27 (C): 3.122 -0.321 ----- ----- ----- 0.371 RESID 28 (G): 0.055 ----- ----- ----- ----- 0.475 RESID 29 (E): 3.984 0.205 ----- ----- ----- 0.307 RESID 30 (G): 5.240 ----- ----- ----- ----- 0.279 RESID 31 (L): 4.674 0.134 ----- ----- ----- 0.250 RESID 32 (C): 2.114 0.463 ----- ----- ----- -0.045 RESID 33 (C): 1.106 -0.026 ----- ----- ----- -1.610 RESID 34 (E): 5.975 0.026 ----- ----- ----- 1.306 RESID 35 (Q): 5.689 0.012 ----- ----- ----- 0.368 RESID 36 (C): -1.161 0.538 ----- ----- ----- -0.077 RESID 37 (K): 7.195 -0.110 ----- ----- ----- 0.694 RESID 38 (F): 4.594 0.337 ----- ----- ----- -0.271 RESID 39 (S): 6.246 -0.044 ----- ----- ----- 0.100 RESID 40 (R): 6.352 -0.432 ----- ----- ----- 0.029 RESID 41 (A): 4.661 -0.680 ----- ----- ----- 0.239 RESID 42 (G): 0.960 ----- ----- ----- ----- -0.715 RESID 43 (K): 6.246 -0.284 ----- ----- ----- 0.083 RESID 44 (I): 2.318 0.105 ----- ----- ----- 0.089 RESID 45 (C): 1.143 0.285 ----- ----- ----- 0.902 RESID 46 (R): 0.384 -0.116 ----- ----- ----- 0.099 RESID 47 (I): 0.781 -0.063 ----- ----- ----- -0.432 RESID 48 (P): ----- -0.107 ----- ----- ----- ----- RESID 49 (R): 0.560 -0.176 ----- ----- ----- 0.275 RESID 50 (L): -0.527 -0.307 ----- ----- ----- -0.381 RESID 51 (D): -2.466 -0.175 ----- ----- ----- 0.390 RESID 52 (M): 1.252 0.078 ----- ----- ----- 0.341 RESID 53 (P): ----- -0.124 ----- ----- ----- ----- RESID 54 (D): -2.765 -0.078 ----- ----- ----- -0.207 RESID 55 (D): -1.134 0.275 ----- ----- ----- 0.233 RESID 56 (R): 0.180 0.003 ----- ----- ----- -0.125 RESID 57 (C): 1.998 0.007 ----- ----- ----- 0.267 RESID 58 (T): 4.738 0.304 ----- ----- ----- 1.089 RESID 59 (G): 5.311 ----- ----- ----- ----- 0.214 RESID 60 (Q): -0.181 0.035 ----- ----- ----- -0.203 RESID 61 (S): 0.084 -0.162 ----- ----- ----- -0.667 RESID 62 (A): 4.814 -0.344 ----- ----- ----- 0.632 RESID 63 (D): 5.528 0.187 ----- ----- ----- 0.019 RESID 64 (C): 6.644 0.555 ----- ----- ----- 0.508 RESID 65 (P): ----- -0.387 ----- ----- ----- ----- RESID 66 (R): 2.806 -0.139 ----- ----- ----- 0.228 RESID 67 (Y): 9.962 -0.222 ----- ----- ----- 0.418 DATA CS_STAT_INFO N RMS: 4.561 ppm Count: 60 Average Difference: -2.756 +/- 3.666 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 70 Average Difference: -0.068 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 60 Average Difference: -0.115 +/- 0.523 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.285 125.285 121.111 4.174 RESID 2 (K): H 8.331 8.331 8.106 0.225 RESID 3 (E): N 125.356 125.356 118.201 7.155 RESID 3 (E): HA 4.322 4.322 4.445 -0.123 RESID 3 (E): H 8.659 8.659 8.533 0.126 RESID 4 (C): N 123.773 123.773 121.856 1.917 RESID 4 (C): HA 4.975 4.975 5.209 -0.234 RESID 4 (C): H 8.116 8.116 7.984 0.132 RESID 5 (D): N 123.756 123.756 127.421 -3.665 RESID 5 (D): HA 4.817 4.817 4.770 0.047 RESID 5 (D): H 8.776 8.776 8.721 0.055 RESID 6 (C): N 116.724 116.724 115.809 0.915 RESID 6 (C): HA 4.931 4.931 4.718 0.213 RESID 6 (C): H 6.975 6.975 7.529 -0.554 RESID 7 (S): N 123.545 123.545 121.286 2.259 RESID 7 (S): HA 4.226 4.226 4.726 -0.500 RESID 7 (S): H 9.659 9.659 8.509 1.150 RESID 8 (S): N 119.712 119.712 118.219 1.493 RESID 8 (S): HA 5.137 5.137 4.781 0.356 RESID 8 (S): H 7.862 7.862 7.573 0.289 RESID 9 (P): HA 4.559 4.559 4.517 0.042 RESID 10 (E): N 120.855 120.855 118.588 2.267 RESID 10 (E): HA 4.294 4.294 4.428 -0.134 RESID 10 (E): H 8.244 8.244 8.004 0.240 RESID 11 (N): N 124.776 124.776 119.752 5.024 RESID 11 (N): HA 4.794 4.794 5.169 -0.375 RESID 11 (N): H 7.260 7.260 8.138 -0.878 RESID 12 (P): HA 4.704 4.704 4.605 0.099 RESID 13 (C): N 121.945 121.945 115.298 6.647 RESID 13 (C): HA 4.648 4.648 4.339 0.309 RESID 13 (C): H 8.931 8.931 8.653 0.278 RESID 14 (C): N 116.460 116.460 117.673 -1.213 RESID 14 (C): HA 5.056 5.056 4.866 0.190 RESID 14 (C): H 7.543 7.543 7.926 -0.383 RESID 15 (D): N 125.197 125.197 125.764 -0.567 RESID 15 (D): HA 4.570 4.570 4.705 -0.135 RESID 15 (D): H 8.212 8.212 8.560 -0.348 RESID 16 (A): N 135.341 135.341 128.283 7.058 RESID 16 (A): HA 4.148 4.148 4.232 -0.084 RESID 16 (A): H 8.996 8.996 8.533 0.463 RESID 17 (A): N 109.481 109.481 121.047 -11.566 RESID 17 (A): HA 4.361 4.361 4.118 0.243 RESID 17 (A): H 8.669 8.669 8.616 0.053 RESID 18 (T): N 109.481 109.481 106.292 3.189 RESID 18 (T): HA 4.445 4.445 4.297 0.148 RESID 18 (T): H 7.743 7.743 7.623 0.120 RESID 19 (C): N 123.176 123.176 121.811 1.365 RESID 19 (C): HA 4.642 4.642 4.176 0.466 RESID 19 (C): H 8.601 8.601 7.943 0.658 RESID 20 (K): N 122.525 122.525 119.309 3.216 RESID 20 (K): HA 4.945 4.945 4.504 0.441 RESID 20 (K): H 7.964 7.964 7.773 0.191 RESID 21 (L): N 124.582 124.582 123.604 0.978 RESID 21 (L): HA 4.285 4.285 4.909 -0.624 RESID 21 (L): H 9.211 9.211 8.724 0.487 RESID 22 (R): N 126.604 126.604 125.967 0.637 RESID 22 (R): HA 4.448 4.448 4.323 0.125 RESID 22 (R): H 8.490 8.490 8.116 0.374 RESID 23 (P): HA 4.389 4.389 4.493 -0.104 RESID 24 (G): N 117.708 117.708 107.382 10.326 RESID 24 (G): H 8.830 8.830 8.386 0.444 RESID 25 (A): N 127.553 127.553 125.397 2.156 RESID 25 (A): HA 4.540 4.540 4.514 0.026 RESID 25 (A): H 7.942 7.942 7.757 0.185 RESID 26 (Q): N 122.086 122.086 119.598 2.488 RESID 26 (Q): HA 4.113 4.113 4.277 -0.164 RESID 26 (Q): H 8.827 8.827 8.691 0.136 RESID 27 (C): N 117.409 117.409 113.811 3.598 RESID 27 (C): HA 4.555 4.555 5.448 -0.893 RESID 27 (C): H 7.805 7.805 7.402 0.403 RESID 28 (G): N 109.041 109.041 109.413 -0.372 RESID 28 (G): H 9.163 9.163 8.762 0.401 RESID 29 (E): N 122.174 122.174 118.903 3.271 RESID 29 (E): HA 4.782 4.782 4.651 0.131 RESID 29 (E): H 7.844 7.844 7.708 0.136 RESID 30 (G): N 112.663 112.663 108.218 4.445 RESID 30 (G): H 8.391 8.391 8.234 0.157 RESID 31 (L): N 125.039 125.039 120.251 4.788 RESID 31 (L): HA 4.354 4.354 4.494 -0.140 RESID 31 (L): H 8.960 8.960 8.305 0.655 RESID 32 (C): N 119.167 119.167 115.526 3.641 RESID 32 (C): HA 5.108 5.108 4.664 0.444 RESID 32 (C): H 8.467 8.467 8.357 0.110 RESID 33 (C): N 125.303 125.303 122.199 3.104 RESID 33 (C): HA 5.291 5.291 5.348 -0.057 RESID 33 (C): H 7.365 7.365 8.327 -0.962 RESID 34 (E): N 132.652 132.652 127.374 5.278 RESID 34 (E): HA 4.682 4.682 4.658 0.024 RESID 34 (E): H 9.742 9.742 8.673 1.069 RESID 35 (Q): N 129.593 129.593 119.087 10.506 RESID 35 (Q): HA 3.999 3.999 3.885 0.114 RESID 35 (Q): H 9.453 9.453 8.986 0.467 RESID 36 (C): N 109.569 109.569 109.970 -0.401 RESID 36 (C): HA 4.801 4.801 4.192 0.609 RESID 36 (C): H 8.492 8.492 8.592 -0.100 RESID 37 (K): N 125.110 125.110 116.894 8.216 RESID 37 (K): HA 4.703 4.703 4.199 0.504 RESID 37 (K): H 8.024 8.024 7.231 0.793 RESID 38 (F): N 123.897 123.897 117.681 6.216 RESID 38 (F): HA 5.141 5.141 4.947 0.194 RESID 38 (F): H 8.276 8.276 7.574 0.702 RESID 39 (S): N 125.655 125.655 116.925 8.730 RESID 39 (S): HA 4.274 4.274 4.550 -0.276 RESID 39 (S): H 9.044 9.044 8.443 0.601 RESID 40 (R): N 125.848 125.848 121.061 4.787 RESID 40 (R): HA 4.101 4.101 4.468 -0.367 RESID 40 (R): H 8.573 8.573 8.214 0.359 RESID 41 (A): N 127.729 127.729 124.425 3.304 RESID 41 (A): HA 3.724 3.724 4.287 -0.563 RESID 41 (A): H 8.501 8.501 8.306 0.195 RESID 42 (G): N 114.579 114.579 112.091 2.488 RESID 42 (G): H 8.619 8.619 9.298 -0.679 RESID 43 (K): N 126.780 126.780 121.230 5.550 RESID 43 (K): HA 4.149 4.149 4.657 -0.508 RESID 43 (K): H 7.535 7.535 7.486 0.049 RESID 44 (I): N 128.670 128.670 127.848 0.822 RESID 44 (I): HA 4.225 4.225 4.097 0.128 RESID 44 (I): H 8.700 8.700 8.735 -0.035 RESID 45 (C): N 122.700 122.700 123.017 -0.317 RESID 45 (C): HA 5.069 5.069 4.751 0.318 RESID 45 (C): H 9.130 9.130 8.868 0.262 RESID 46 (R): N 120.710 120.710 119.561 1.149 RESID 46 (R): HA 4.443 4.443 4.617 -0.174 RESID 46 (R): H 7.630 7.630 7.638 -0.008 RESID 47 (I): N 124.200 124.200 121.639 2.561 RESID 47 (I): HA 4.465 4.465 4.521 -0.056 RESID 47 (I): H 8.240 8.240 8.525 -0.285 RESID 48 (P): HA 4.405 4.405 4.574 -0.169 RESID 49 (R): N 118.730 118.730 116.407 2.323 RESID 49 (R): HA 4.381 4.381 4.517 -0.136 RESID 49 (R): H 8.410 8.410 7.716 0.694 RESID 50 (L): N 120.220 120.220 123.220 -3.000 RESID 50 (L): HA 4.112 4.112 4.276 -0.164 RESID 50 (L): H 8.270 8.270 8.765 -0.495 RESID 51 (D): N 116.240 116.240 118.417 -2.177 RESID 51 (D): HA 4.440 4.440 4.641 -0.201 RESID 51 (D): H 8.580 8.580 8.318 0.262 RESID 52 (M): N 118.970 118.970 116.767 2.203 RESID 52 (M): HA 4.902 4.902 4.831 0.071 RESID 52 (M): H 7.680 7.680 7.534 0.146 RESID 53 (P): HA 4.420 4.420 4.491 -0.071 RESID 54 (D): N 118.730 118.730 121.961 -3.231 RESID 54 (D): HA 4.538 4.538 4.653 -0.115 RESID 54 (D): H 8.110 8.110 8.289 -0.179 RESID 55 (D): N 120.960 120.960 122.823 -1.863 RESID 55 (D): HA 4.936 4.936 4.601 0.335 RESID 55 (D): H 8.420 8.420 8.326 0.094 RESID 56 (R): N 118.970 118.970 122.087 -3.117 RESID 56 (R): HA 5.270 5.270 5.088 0.182 RESID 56 (R): H 8.270 8.270 8.188 0.082 RESID 57 (C): N 119.220 119.220 117.635 1.585 RESID 57 (C): HA 4.803 4.803 4.668 0.135 RESID 57 (C): H 9.260 9.260 8.898 0.362 RESID 58 (T): N 117.445 117.445 112.220 5.225 RESID 58 (T): HA 4.442 4.442 4.164 0.278 RESID 58 (T): H 10.180 10.180 9.047 1.133 RESID 59 (G): N 115.880 115.880 110.967 4.913 RESID 59 (G): H 8.546 8.546 8.751 -0.205 RESID 60 (Q): N 119.027 119.027 115.960 3.067 RESID 60 (Q): HA 4.298 4.298 4.128 0.170 RESID 60 (Q): H 7.986 7.986 7.542 0.444 RESID 61 (S): N 114.913 114.913 117.783 -2.870 RESID 61 (S): HA 3.880 3.880 4.175 -0.295 RESID 61 (S): H 6.630 6.630 7.592 -0.962 RESID 62 (A): N 129.628 129.628 130.205 -0.577 RESID 62 (A): HA 4.435 4.435 4.490 -0.055 RESID 62 (A): H 9.027 9.027 8.571 0.456 RESID 63 (D): N 121.506 121.506 115.398 6.108 RESID 63 (D): HA 4.895 4.895 4.700 0.195 RESID 63 (D): H 8.080 8.080 7.764 0.316 RESID 64 (C): N 125.936 125.936 120.716 5.220 RESID 64 (C): HA 5.403 5.403 4.822 0.581 RESID 64 (C): H 8.924 8.924 8.448 0.476 RESID 65 (P): HA 4.375 4.375 4.588 -0.213 RESID 66 (R): N 123.580 123.580 118.976 4.604 RESID 66 (R): HA 4.362 4.362 4.636 -0.274 RESID 66 (R): H 8.203 8.203 8.268 -0.065 RESID 67 (Y): N 128.872 128.872 122.970 5.902 RESID 67 (Y): HA 4.459 4.459 4.841 -0.382 RESID 67 (Y): H 8.650 8.650 8.538 0.112 N HA C CA CB H RESID 3 (E): 7.155 -0.123 ----- ----- ----- 0.126 RESID 4 (C): 1.917 -0.234 ----- ----- ----- 0.132 RESID 5 (D): -3.665 0.047 ----- ----- ----- 0.055 RESID 6 (C): 0.915 0.213 ----- ----- ----- -0.554 RESID 7 (S): 2.259 -0.500 ----- ----- ----- 1.150 RESID 8 (S): 1.493 0.356 ----- ----- ----- 0.289 RESID 9 (P): ----- 0.042 ----- ----- ----- ----- RESID 10 (E): 2.267 -0.134 ----- ----- ----- 0.240 RESID 11 (N): 5.024 -0.375 ----- ----- ----- -0.878 RESID 12 (P): ----- 0.099 ----- ----- ----- ----- RESID 13 (C): 6.647 0.309 ----- ----- ----- 0.278 RESID 14 (C): -1.213 0.190 ----- ----- ----- -0.383 RESID 15 (D): -0.567 -0.135 ----- ----- ----- -0.348 RESID 16 (A): 7.058 -0.084 ----- ----- ----- 0.463 RESID 17 (A): -11.566 0.243 ----- ----- ----- 0.053 RESID 18 (T): 3.189 0.148 ----- ----- ----- 0.120 RESID 19 (C): 1.365 0.466 ----- ----- ----- 0.658 RESID 20 (K): 3.216 0.441 ----- ----- ----- 0.191 RESID 21 (L): 0.978 -0.624 ----- ----- ----- 0.487 RESID 22 (R): 0.637 0.125 ----- ----- ----- 0.374 RESID 23 (P): ----- -0.104 ----- ----- ----- ----- RESID 24 (G): 10.326 ----- ----- ----- ----- 0.444 RESID 25 (A): 2.156 0.026 ----- ----- ----- 0.185 RESID 26 (Q): 2.488 -0.164 ----- ----- ----- 0.136 RESID 27 (C): 3.598 -0.893 ----- ----- ----- 0.403 RESID 28 (G): -0.372 ----- ----- ----- ----- 0.401 RESID 29 (E): 3.271 0.131 ----- ----- ----- 0.136 RESID 30 (G): 4.445 ----- ----- ----- ----- 0.157 RESID 31 (L): 4.788 -0.140 ----- ----- ----- 0.655 RESID 32 (C): 3.641 0.444 ----- ----- ----- 0.110 RESID 33 (C): 3.104 -0.057 ----- ----- ----- -0.962 RESID 34 (E): 5.278 0.024 ----- ----- ----- 1.069 RESID 35 (Q): 10.506 0.114 ----- ----- ----- 0.467 RESID 36 (C): -0.401 0.609 ----- ----- ----- -0.100 RESID 37 (K): 8.216 0.504 ----- ----- ----- 0.793 RESID 38 (F): 6.216 0.194 ----- ----- ----- 0.702 RESID 39 (S): 8.730 -0.276 ----- ----- ----- 0.601 RESID 40 (R): 4.787 -0.367 ----- ----- ----- 0.359 RESID 41 (A): 3.304 -0.563 ----- ----- ----- 0.195 RESID 42 (G): 2.488 ----- ----- ----- ----- -0.679 RESID 43 (K): 5.550 -0.508 ----- ----- ----- 0.049 RESID 44 (I): 0.822 0.128 ----- ----- ----- -0.035 RESID 45 (C): -0.317 0.318 ----- ----- ----- 0.262 RESID 46 (R): 1.149 -0.174 ----- ----- ----- -0.008 RESID 47 (I): 2.561 -0.056 ----- ----- ----- -0.285 RESID 48 (P): ----- -0.169 ----- ----- ----- ----- RESID 49 (R): 2.323 -0.136 ----- ----- ----- 0.694 RESID 50 (L): -3.000 -0.164 ----- ----- ----- -0.495 RESID 51 (D): -2.177 -0.201 ----- ----- ----- 0.262 RESID 52 (M): 2.203 0.071 ----- ----- ----- 0.146 RESID 53 (P): ----- -0.071 ----- ----- ----- ----- RESID 54 (D): -3.231 -0.115 ----- ----- ----- -0.179 RESID 55 (D): -1.863 0.335 ----- ----- ----- 0.094 RESID 56 (R): -3.117 0.182 ----- ----- ----- 0.082 RESID 57 (C): 1.585 0.135 ----- ----- ----- 0.362 RESID 58 (T): 5.225 0.278 ----- ----- ----- 1.133 RESID 59 (G): 4.913 ----- ----- ----- ----- -0.205 RESID 60 (Q): 3.067 0.170 ----- ----- ----- 0.444 RESID 61 (S): -2.870 -0.295 ----- ----- ----- -0.962 RESID 62 (A): -0.577 -0.055 ----- ----- ----- 0.456 RESID 63 (D): 6.108 0.195 ----- ----- ----- 0.316 RESID 64 (C): 5.220 0.581 ----- ----- ----- 0.476 RESID 65 (P): ----- -0.213 ----- ----- ----- ----- RESID 66 (R): 4.604 -0.274 ----- ----- ----- -0.065 RESID 67 (Y): 5.902 -0.382 ----- ----- ----- 0.112 DATA CS_STAT_INFO N RMS: 4.518 ppm Count: 60 Average Difference: -2.532 +/- 3.773 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 70 Average Difference: -0.042 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 60 Average Difference: -0.173 +/- 0.448 ppm