For BMRB entry 25192: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.590 120.590 122.100 -1.510 RESID 2 (R): CA 56.100 56.100 55.329 0.771 RESID 5 (L): N 123.666 123.666 121.489 2.177 RESID 5 (L): CA 57.263 57.263 55.204 2.059 RESID 6 (T): N 117.830 117.830 116.881 0.949 RESID 6 (T): CA 59.911 59.911 61.862 -1.951 RESID 7 (Y): N 127.565 127.565 122.983 4.582 RESID 7 (Y): CA 55.936 55.936 57.021 -1.085 RESID 8 (Q): N 126.962 126.962 125.519 1.443 RESID 8 (Q): CA 53.769 53.769 54.721 -0.952 RESID 9 (V): N 125.507 125.507 120.525 4.982 RESID 9 (V): CA 63.425 63.425 61.482 1.943 RESID 10 (K): N 130.476 130.476 120.090 10.386 RESID 10 (K): CA 53.770 53.770 55.260 -1.490 RESID 11 (Q): N 122.056 122.056 120.459 1.597 RESID 11 (Q): CA 57.567 57.567 55.889 1.678 RESID 13 (D): N 121.156 121.156 123.203 -2.047 RESID 13 (D): CA 55.078 55.078 54.464 0.614 RESID 15 (L): N 121.417 121.417 124.677 -3.260 RESID 15 (L): CA 58.548 58.548 56.660 1.888 RESID 17 (S): N 121.216 121.216 115.816 5.400 RESID 17 (S): CA 61.533 61.533 59.021 2.512 RESID 19 (A): N 120.356 120.356 123.561 -3.205 RESID 19 (A): CA 55.006 55.006 53.936 1.070 RESID 20 (A): N 118.288 118.288 122.618 -4.330 RESID 20 (A): CA 54.221 54.221 54.097 0.124 RESID 21 (D): N 121.252 121.252 118.918 2.334 RESID 21 (D): CA 57.060 57.060 55.274 1.786 RESID 22 (F): N 113.268 113.268 119.885 -6.617 RESID 22 (F): CA 59.167 59.167 58.190 0.977 RESID 28 (A): N 121.673 121.673 122.464 -0.791 RESID 28 (A): CA 54.176 54.176 53.365 0.811 RESID 29 (L): N 119.523 119.523 120.578 -1.055 RESID 29 (L): CA 57.711 57.711 55.852 1.859 RESID 30 (L): N 120.023 120.023 120.277 -0.254 RESID 30 (L): CA 57.134 57.134 55.439 1.695 RESID 31 (Q): N 118.956 118.956 120.483 -1.527 RESID 31 (Q): CA 58.036 58.036 57.454 0.582 RESID 32 (A): N 116.378 116.378 123.675 -7.297 RESID 32 (A): CA 52.216 52.216 52.823 -0.607 RESID 40 (L): N 121.323 121.323 123.394 -2.071 RESID 40 (L): CA 54.248 54.248 54.867 -0.619 RESID 41 (T): N 119.681 119.681 117.776 1.905 RESID 41 (T): CA 60.506 60.506 61.638 -1.132 RESID 42 (A): N 127.656 127.656 125.512 2.144 RESID 42 (A): CA 53.160 53.160 52.216 0.944 RESID 43 (G): N 111.094 111.094 109.697 1.397 RESID 43 (G): CA 44.441 44.441 45.520 -1.079 RESID 44 (Q): N 120.927 120.927 120.927 0.000 RESID 44 (Q): CA 55.244 55.244 55.863 -0.619 RESID 45 (S): N 118.123 118.123 120.720 -2.597 RESID 45 (S): CA 57.371 57.371 57.378 -0.007 RESID 46 (I): N 121.125 121.125 121.110 0.015 RESID 46 (I): CA 58.758 58.758 60.014 -1.256 RESID 47 (V): N 119.344 119.344 125.907 -6.563 RESID 47 (V): CA 59.455 59.455 61.883 -2.428 RESID 48 (I): N 124.693 124.693 127.154 -2.461 RESID 48 (I): CA 53.827 53.827 58.622 -4.795 RESID 50 (G): N 105.644 105.644 110.943 -5.299 RESID 50 (G): CA 45.083 45.083 44.553 0.529 RESID 51 (L): N 121.973 121.973 123.792 -1.819 RESID 51 (L): CA 50.568 50.568 52.848 -2.280 RESID 53 (D): N 116.348 116.348 121.438 -5.090 RESID 53 (D): CA 51.537 51.537 52.689 -1.152 RESID 56 (T): N 109.501 109.501 115.627 -6.126 RESID 56 (T): CA 61.551 61.551 62.630 -1.079 RESID 60 (H): N 116.674 116.674 123.663 -6.989 RESID 60 (H): CA 55.368 55.368 55.322 0.047 RESID 62 (A): N 129.320 129.320 129.964 -0.644 RESID 62 (A): CA 49.801 49.801 51.443 -1.642 RESID 63 (V): N 126.601 126.601 122.478 4.123 RESID 63 (V): CA 60.982 60.982 62.212 -1.230 RESID 64 (S): N 122.159 122.159 121.214 0.945 RESID 64 (S): CA 54.626 54.626 57.596 -2.970 RESID 65 (I): N 127.946 127.946 123.265 4.681 RESID 65 (I): CA 63.954 63.954 62.918 1.036 RESID 69 (T): N 107.090 107.090 112.503 -5.413 RESID 69 (T): CA 58.915 58.915 61.051 -2.136 RESID 70 (L): N 124.993 124.993 123.269 1.724 RESID 70 (L): CA 54.752 54.752 54.513 0.239 RESID 71 (T): N 123.202 123.202 120.136 3.066 RESID 71 (T): CA 61.855 61.855 61.781 0.074 RESID 72 (L): N 131.335 131.335 125.454 5.881 RESID 72 (L): CA 53.600 53.600 54.890 -1.290 RESID 73 (S): N 123.808 123.808 122.005 1.803 RESID 73 (S): CA 57.606 57.606 57.702 -0.096 RESID 74 (L): N 123.138 123.138 125.297 -2.159 RESID 74 (L): CA 53.527 53.527 54.587 -1.060 RESID 75 (N): N 125.088 125.088 121.501 3.587 RESID 75 (N): CA 54.897 54.897 54.107 0.790 RESID 77 (R): N 120.280 120.280 121.399 -1.119 RESID 77 (R): CA 54.730 54.730 55.625 -0.895 RESID 78 (V): N 125.926 125.926 126.514 -0.588 RESID 78 (V): CA 64.222 64.222 62.943 1.279 RESID 80 (K): N 117.190 117.190 121.135 -3.945 RESID 80 (K): CA 55.203 55.203 55.936 -0.733 RESID 81 (T): N 118.057 118.057 116.040 2.017 RESID 81 (T): CA 61.444 61.444 61.307 0.137 RESID 84 (I): N 109.273 109.273 119.796 -10.523 RESID 84 (I): CA 58.964 58.964 59.491 -0.527 RESID 85 (A): N 120.385 120.385 125.201 -4.816 RESID 85 (A): CA 49.940 49.940 51.478 -1.538 RESID 86 (V): N 113.313 113.313 119.833 -6.520 RESID 86 (V): CA 58.683 58.683 62.201 -3.518 RESID 88 (K): N 123.065 123.065 119.593 3.472 RESID 88 (K): CA 58.708 58.708 57.037 1.671 RESID 96 (G): N 109.877 109.877 111.061 -1.184 RESID 96 (G): CA 45.277 45.277 45.291 -0.014 RESID 97 (E): N 119.740 119.740 119.937 -0.197 RESID 97 (E): CA 54.955 54.955 55.559 -0.604 RESID 98 (F): N 123.056 123.056 122.564 0.492 RESID 98 (F): CA 54.558 54.558 57.000 -2.442 RESID 99 (Y): N 116.156 116.156 121.628 -5.472 RESID 99 (Y): CA 54.880 54.880 56.220 -1.340 RESID 100 (I): N 121.482 121.482 125.164 -3.682 RESID 100 (I): CA 60.952 60.952 61.546 -0.594 RESID 101 (I): N 122.849 122.849 123.032 -0.183 RESID 101 (I): CA 60.291 60.291 61.971 -1.680 RESID 104 (Q): N 120.590 120.590 122.055 -1.465 RESID 104 (Q): CA 54.320 54.320 55.466 -1.146 RESID 105 (R): N 126.871 126.871 123.614 3.257 RESID 105 (R): CA 56.737 56.737 55.364 1.373 RESID 114 (Y): N 120.356 120.356 118.393 1.963 RESID 114 (Y): CA 58.757 58.757 58.062 0.695 RESID 115 (W): N 117.890 117.890 127.818 -9.928 RESID 115 (W): CA 57.506 57.506 56.292 1.214 RESID 116 (L): N 129.576 129.576 126.980 2.596 RESID 116 (L): CA 53.489 53.489 54.010 -0.521 RESID 117 (S): N 119.490 119.490 119.292 0.198 RESID 117 (S): CA 59.659 59.659 56.997 2.662 RESID 118 (L): N 123.056 123.056 122.960 0.096 RESID 118 (L): CA 51.852 51.852 54.512 -2.660 RESID 119 (S): N 113.934 113.934 115.356 -1.422 RESID 119 (S): CA 57.989 57.989 58.155 -0.166 RESID 120 (K): N 122.128 122.128 120.704 1.424 RESID 120 (K): CA 55.109 55.109 55.940 -0.831 RESID 121 (Q): N 127.464 127.464 120.073 7.391 RESID 121 (Q): CA 58.553 58.553 57.528 1.025 RESID 122 (H): N 114.171 114.171 117.061 -2.890 RESID 122 (H): CA 58.707 58.707 55.956 2.751 RESID 123 (Y): N 118.956 118.956 119.499 -0.543 RESID 123 (Y): CA 55.980 55.980 57.741 -1.761 RESID 124 (G): N 108.002 108.002 109.600 -1.598 RESID 124 (G): CA 44.823 44.823 44.811 0.012 RESID 125 (I): N 120.615 120.615 121.138 -0.523 RESID 125 (I): CA 59.620 59.620 60.576 -0.956 RESID 126 (H): N 123.610 123.610 121.368 2.242 RESID 126 (H): CA 53.866 53.866 55.350 -1.484 RESID 127 (G): N 106.833 106.833 108.149 -1.316 RESID 127 (G): CA 44.158 44.158 45.279 -1.121 RESID 128 (T): N 109.303 109.303 112.508 -3.205 RESID 128 (T): CA 59.738 59.738 62.242 -2.503 RESID 132 (A): N 118.797 118.797 122.777 -3.980 RESID 132 (A): CA 53.489 53.489 53.358 0.131 RESID 134 (I): N 119.356 119.356 121.599 -2.243 RESID 134 (I): CA 60.814 60.814 61.470 -0.656 RESID 137 (A): N 122.879 122.879 123.882 -1.003 RESID 137 (A): CA 51.623 51.623 51.316 0.307 RESID 138 (V): N 116.560 116.560 122.171 -5.611 RESID 138 (V): CA 58.671 58.671 62.613 -3.942 RESID 140 (K): N 120.060 120.060 121.370 -1.310 RESID 140 (K): CA 55.930 55.930 55.793 0.137 RESID 143 (I): N 125.895 125.895 122.474 3.421 RESID 143 (I): CA 61.812 61.812 62.324 -0.512 RESID 144 (R): N 129.479 129.479 127.422 2.057 RESID 144 (R): CA 54.602 54.602 55.290 -0.688 RESID 145 (M): N 124.301 124.301 119.793 4.508 RESID 145 (M): CA 53.818 53.818 54.177 -0.359 RESID 148 (K): N 116.523 116.523 120.742 -4.219 RESID 148 (K): CA 58.974 58.974 57.596 1.378 RESID 149 (D): N 120.023 120.023 121.507 -1.484 RESID 149 (D): CA 56.160 56.160 54.991 1.169 RESID 151 (I): N 122.947 122.947 120.750 2.197 RESID 151 (I): CA 65.576 65.576 62.809 2.766 RESID 152 (E): N 120.927 120.927 119.777 1.150 RESID 152 (E): CA 59.174 59.174 57.421 1.753 RESID 156 (I): N 121.323 121.323 122.169 -0.846 RESID 156 (I): CA 62.834 62.834 61.446 1.388 RESID 159 (N): N 121.186 121.186 116.636 4.550 RESID 159 (N): CA 54.158 54.158 53.689 0.469 RESID 160 (G): N 111.094 111.094 109.398 1.696 RESID 160 (G): CA 44.107 44.107 45.516 -1.409 RESID 161 (T): N 114.111 114.111 116.622 -2.511 RESID 161 (T): CA 65.368 65.368 62.745 2.623 RESID 162 (R): N 126.288 126.288 122.290 3.998 RESID 162 (R): CA 56.701 56.701 55.666 1.036 RESID 164 (T): N 122.776 122.776 120.731 2.045 RESID 164 (T): CA 60.964 60.964 62.012 -1.048 RESID 165 (I): N 126.456 126.456 124.625 1.831 RESID 165 (I): CA 60.144 60.144 61.047 -0.903 N HA C CA CB H RESID 5 (L): 2.177 ----- ----- 2.059 ----- ----- RESID 6 (T): 0.949 ----- ----- -1.951 ----- ----- RESID 7 (Y): 4.582 ----- ----- -1.085 ----- ----- RESID 8 (Q): 1.443 ----- ----- -0.952 ----- ----- RESID 9 (V): 4.982 ----- ----- 1.943 ----- ----- RESID 10 (K): 10.386 ----- ----- -1.490 ----- ----- RESID 11 (Q): 1.597 ----- ----- 1.678 ----- ----- RESID 13 (D): -2.047 ----- ----- 0.614 ----- ----- RESID 15 (L): -3.260 ----- ----- 1.888 ----- ----- RESID 17 (S): 5.400 ----- ----- 2.512 ----- ----- RESID 19 (A): -3.205 ----- ----- 1.070 ----- ----- RESID 20 (A): -4.330 ----- ----- 0.124 ----- ----- RESID 21 (D): 2.334 ----- ----- 1.786 ----- ----- RESID 22 (F): -6.617 ----- ----- 0.977 ----- ----- RESID 28 (A): -0.791 ----- ----- 0.811 ----- ----- RESID 29 (L): -1.055 ----- ----- 1.859 ----- ----- RESID 30 (L): -0.254 ----- ----- 1.695 ----- ----- RESID 31 (Q): -1.527 ----- ----- 0.582 ----- ----- RESID 32 (A): -7.297 ----- ----- -0.607 ----- ----- RESID 40 (L): -2.071 ----- ----- -0.619 ----- ----- RESID 41 (T): 1.905 ----- ----- -1.132 ----- ----- RESID 42 (A): 2.144 ----- ----- 0.944 ----- ----- RESID 43 (G): 1.397 ----- ----- -1.079 ----- ----- RESID 44 (Q): 0.000 ----- ----- -0.619 ----- ----- RESID 45 (S): -2.597 ----- ----- -0.007 ----- ----- RESID 46 (I): 0.015 ----- ----- -1.256 ----- ----- RESID 47 (V): -6.563 ----- ----- -2.428 ----- ----- RESID 48 (I): -2.461 ----- ----- -4.795 ----- ----- RESID 50 (G): -5.299 ----- ----- 0.529 ----- ----- RESID 51 (L): -1.819 ----- ----- -2.280 ----- ----- RESID 53 (D): -5.090 ----- ----- -1.152 ----- ----- RESID 56 (T): -6.126 ----- ----- -1.079 ----- ----- RESID 60 (H): -6.989 ----- ----- 0.047 ----- ----- RESID 62 (A): -0.644 ----- ----- -1.642 ----- ----- RESID 63 (V): 4.123 ----- ----- -1.230 ----- ----- RESID 64 (S): 0.945 ----- ----- -2.970 ----- ----- RESID 65 (I): 4.681 ----- ----- 1.036 ----- ----- RESID 69 (T): -5.413 ----- ----- -2.136 ----- ----- RESID 70 (L): 1.724 ----- ----- 0.239 ----- ----- RESID 71 (T): 3.066 ----- ----- 0.074 ----- ----- RESID 72 (L): 5.881 ----- ----- -1.290 ----- ----- RESID 73 (S): 1.803 ----- ----- -0.096 ----- ----- RESID 74 (L): -2.159 ----- ----- -1.060 ----- ----- RESID 75 (N): 3.587 ----- ----- 0.790 ----- ----- RESID 77 (R): -1.119 ----- ----- -0.895 ----- ----- RESID 78 (V): -0.588 ----- ----- 1.279 ----- ----- RESID 80 (K): -3.945 ----- ----- -0.733 ----- ----- RESID 81 (T): 2.017 ----- ----- 0.137 ----- ----- RESID 84 (I): -10.523 ----- ----- -0.527 ----- ----- RESID 85 (A): -4.816 ----- ----- -1.538 ----- ----- RESID 86 (V): -6.520 ----- ----- -3.518 ----- ----- RESID 88 (K): 3.472 ----- ----- 1.671 ----- ----- RESID 96 (G): -1.184 ----- ----- -0.014 ----- ----- RESID 97 (E): -0.197 ----- ----- -0.604 ----- ----- RESID 98 (F): 0.492 ----- ----- -2.442 ----- ----- RESID 99 (Y): -5.472 ----- ----- -1.340 ----- ----- RESID 100 (I): -3.682 ----- ----- -0.594 ----- ----- RESID 101 (I): -0.183 ----- ----- -1.680 ----- ----- RESID 104 (Q): -1.465 ----- ----- -1.146 ----- ----- RESID 105 (R): 3.257 ----- ----- 1.373 ----- ----- RESID 114 (Y): 1.963 ----- ----- 0.695 ----- ----- RESID 115 (W): -9.928 ----- ----- 1.214 ----- ----- RESID 116 (L): 2.596 ----- ----- -0.521 ----- ----- RESID 117 (S): 0.198 ----- ----- 2.662 ----- ----- RESID 118 (L): 0.096 ----- ----- -2.660 ----- ----- RESID 119 (S): -1.422 ----- ----- -0.166 ----- ----- RESID 120 (K): 1.424 ----- ----- -0.831 ----- ----- RESID 121 (Q): 7.391 ----- ----- 1.025 ----- ----- RESID 122 (H): -2.890 ----- ----- 2.751 ----- ----- RESID 123 (Y): -0.543 ----- ----- -1.761 ----- ----- RESID 124 (G): -1.598 ----- ----- 0.012 ----- ----- RESID 125 (I): -0.523 ----- ----- -0.956 ----- ----- RESID 126 (H): 2.242 ----- ----- -1.484 ----- ----- RESID 127 (G): -1.316 ----- ----- -1.121 ----- ----- RESID 128 (T): -3.205 ----- ----- -2.503 ----- ----- RESID 132 (A): -3.980 ----- ----- 0.131 ----- ----- RESID 134 (I): -2.243 ----- ----- -0.656 ----- ----- RESID 137 (A): -1.003 ----- ----- 0.307 ----- ----- RESID 138 (V): -5.611 ----- ----- -3.942 ----- ----- RESID 140 (K): -1.310 ----- ----- 0.137 ----- ----- RESID 143 (I): 3.421 ----- ----- -0.512 ----- ----- RESID 144 (R): 2.057 ----- ----- -0.688 ----- ----- RESID 145 (M): 4.508 ----- ----- -0.359 ----- ----- RESID 148 (K): -4.219 ----- ----- 1.378 ----- ----- RESID 149 (D): -1.484 ----- ----- 1.169 ----- ----- RESID 151 (I): 2.197 ----- ----- 2.766 ----- ----- RESID 152 (E): 1.150 ----- ----- 1.753 ----- ----- RESID 156 (I): -0.846 ----- ----- 1.388 ----- ----- RESID 159 (N): 4.550 ----- ----- 0.469 ----- ----- RESID 160 (G): 1.696 ----- ----- -1.409 ----- ----- RESID 161 (T): -2.511 ----- ----- 2.623 ----- ----- RESID 162 (R): 3.998 ----- ----- 1.036 ----- ----- RESID 164 (T): 2.045 ----- ----- -1.048 ----- ----- RESID 165 (I): 1.831 ----- ----- -0.903 ----- ----- DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 95 Average Difference: 0.481 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.546 ppm Count: 95 Average Difference: 0.205 +/- 1.541 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.590 120.590 121.490 -0.900 RESID 2 (R): CA 56.100 56.100 55.828 0.272 RESID 5 (L): N 123.666 123.666 122.050 1.616 RESID 5 (L): CA 57.263 57.263 55.250 2.013 RESID 6 (T): N 117.830 117.830 117.250 0.580 RESID 6 (T): CA 59.911 59.911 61.677 -1.766 RESID 7 (Y): N 127.565 127.565 122.537 5.028 RESID 7 (Y): CA 55.936 55.936 57.189 -1.253 RESID 8 (Q): N 126.962 126.962 124.176 2.786 RESID 8 (Q): CA 53.769 53.769 54.743 -0.974 RESID 9 (V): N 125.507 125.507 122.681 2.826 RESID 9 (V): CA 63.425 63.425 61.722 1.703 RESID 10 (K): N 130.476 130.476 120.671 9.805 RESID 10 (K): CA 53.770 53.770 55.273 -1.503 RESID 11 (Q): N 122.056 122.056 120.798 1.258 RESID 11 (Q): CA 57.567 57.567 56.368 1.199 RESID 13 (D): N 121.156 121.156 121.597 -0.441 RESID 13 (D): CA 55.078 55.078 54.728 0.350 RESID 15 (L): N 121.417 121.417 123.900 -2.483 RESID 15 (L): CA 58.548 58.548 56.611 1.937 RESID 17 (S): N 121.216 121.216 116.783 4.433 RESID 17 (S): CA 61.533 61.533 58.847 2.686 RESID 19 (A): N 120.356 120.356 123.547 -3.191 RESID 19 (A): CA 55.006 55.006 53.727 1.279 RESID 20 (A): N 118.288 118.288 122.538 -4.250 RESID 20 (A): CA 54.221 54.221 53.816 0.405 RESID 21 (D): N 121.252 121.252 119.378 1.874 RESID 21 (D): CA 57.060 57.060 55.052 2.008 RESID 22 (F): N 113.268 113.268 119.668 -6.400 RESID 22 (F): CA 59.167 59.167 57.708 1.460 RESID 28 (A): N 121.673 121.673 122.380 -0.707 RESID 28 (A): CA 54.176 54.176 53.433 0.743 RESID 29 (L): N 119.523 119.523 120.602 -1.079 RESID 29 (L): CA 57.711 57.711 55.709 2.002 RESID 30 (L): N 120.023 120.023 120.207 -0.184 RESID 30 (L): CA 57.134 57.134 55.478 1.656 RESID 31 (Q): N 118.956 118.956 120.585 -1.629 RESID 31 (Q): CA 58.036 58.036 57.478 0.558 RESID 32 (A): N 116.378 116.378 123.676 -7.298 RESID 32 (A): CA 52.216 52.216 52.684 -0.468 RESID 40 (L): N 121.323 121.323 124.415 -3.092 RESID 40 (L): CA 54.248 54.248 54.922 -0.674 RESID 41 (T): N 119.681 119.681 115.685 3.996 RESID 41 (T): CA 60.506 60.506 61.487 -0.981 RESID 42 (A): N 127.656 127.656 125.699 1.957 RESID 42 (A): CA 53.160 53.160 52.133 1.026 RESID 43 (G): N 111.094 111.094 109.548 1.546 RESID 43 (G): CA 44.441 44.441 45.540 -1.099 RESID 44 (Q): N 120.927 120.927 120.893 0.034 RESID 44 (Q): CA 55.244 55.244 56.157 -0.913 RESID 45 (S): N 118.123 118.123 121.276 -3.153 RESID 45 (S): CA 57.371 57.371 57.484 -0.114 RESID 46 (I): N 121.125 121.125 121.746 -0.621 RESID 46 (I): CA 58.758 58.758 60.123 -1.365 RESID 47 (V): N 119.344 119.344 124.854 -5.510 RESID 47 (V): CA 59.455 59.455 61.812 -2.357 RESID 48 (I): N 124.693 124.693 125.245 -0.552 RESID 48 (I): CA 53.827 53.827 58.723 -4.896 RESID 50 (G): N 105.644 105.644 110.967 -5.323 RESID 50 (G): CA 45.083 45.083 44.608 0.475 RESID 51 (L): N 121.973 121.973 123.566 -1.593 RESID 51 (L): CA 50.568 50.568 52.349 -1.781 RESID 53 (D): N 116.348 116.348 123.165 -6.817 RESID 53 (D): CA 51.537 51.537 52.535 -0.998 RESID 56 (T): N 109.501 109.501 115.688 -6.187 RESID 56 (T): CA 61.551 61.551 62.485 -0.934 RESID 60 (H): N 116.674 116.674 123.865 -7.191 RESID 60 (H): CA 55.368 55.368 55.407 -0.039 RESID 62 (A): N 129.320 129.320 129.985 -0.665 RESID 62 (A): CA 49.801 49.801 51.502 -1.701 RESID 63 (V): N 126.601 126.601 122.141 4.460 RESID 63 (V): CA 60.982 60.982 61.956 -0.975 RESID 64 (S): N 122.159 122.159 120.406 1.753 RESID 64 (S): CA 54.626 54.626 57.585 -2.959 RESID 65 (I): N 127.946 127.946 123.153 4.793 RESID 65 (I): CA 63.954 63.954 63.033 0.921 RESID 69 (T): N 107.090 107.090 113.786 -6.696 RESID 69 (T): CA 58.915 58.915 61.162 -2.247 RESID 70 (L): N 124.993 124.993 123.996 0.997 RESID 70 (L): CA 54.752 54.752 54.615 0.137 RESID 71 (T): N 123.202 123.202 120.118 3.084 RESID 71 (T): CA 61.855 61.855 61.810 0.045 RESID 72 (L): N 131.335 131.335 125.717 5.618 RESID 72 (L): CA 53.600 53.600 55.033 -1.433 RESID 73 (S): N 123.808 123.808 122.208 1.600 RESID 73 (S): CA 57.606 57.606 57.693 -0.087 RESID 74 (L): N 123.138 123.138 125.262 -2.124 RESID 74 (L): CA 53.527 53.527 54.773 -1.246 RESID 75 (N): N 125.088 125.088 121.173 3.915 RESID 75 (N): CA 54.897 54.897 54.251 0.646 RESID 77 (R): N 120.280 120.280 121.608 -1.328 RESID 77 (R): CA 54.730 54.730 55.617 -0.887 RESID 78 (V): N 125.926 125.926 126.623 -0.697 RESID 78 (V): CA 64.222 64.222 63.055 1.167 RESID 80 (K): N 117.190 117.190 121.239 -4.049 RESID 80 (K): CA 55.203 55.203 55.945 -0.742 RESID 81 (T): N 118.057 118.057 115.865 2.192 RESID 81 (T): CA 61.444 61.444 61.381 0.063 RESID 84 (I): N 109.273 109.273 120.509 -11.236 RESID 84 (I): CA 58.964 58.964 59.617 -0.653 RESID 85 (A): N 120.385 120.385 124.895 -4.510 RESID 85 (A): CA 49.940 49.940 51.456 -1.516 RESID 86 (V): N 113.313 113.313 119.545 -6.232 RESID 86 (V): CA 58.683 58.683 62.131 -3.448 RESID 88 (K): N 123.065 123.065 119.695 3.370 RESID 88 (K): CA 58.708 58.708 56.807 1.901 RESID 96 (G): N 109.877 109.877 111.195 -1.318 RESID 96 (G): CA 45.277 45.277 44.648 0.629 RESID 97 (E): N 119.740 119.740 119.527 0.213 RESID 97 (E): CA 54.955 54.955 56.206 -1.251 RESID 98 (F): N 123.056 123.056 121.070 1.986 RESID 98 (F): CA 54.558 54.558 56.466 -1.908 RESID 99 (Y): N 116.156 116.156 119.731 -3.575 RESID 99 (Y): CA 54.880 54.880 56.516 -1.636 RESID 100 (I): N 121.482 121.482 124.771 -3.289 RESID 100 (I): CA 60.952 60.952 61.751 -0.799 RESID 101 (I): N 122.849 122.849 123.430 -0.581 RESID 101 (I): CA 60.291 60.291 62.165 -1.874 RESID 104 (Q): N 120.590 120.590 122.219 -1.629 RESID 104 (Q): CA 54.320 54.320 55.189 -0.869 RESID 105 (R): N 126.871 126.871 124.086 2.785 RESID 105 (R): CA 56.737 56.737 55.473 1.264 RESID 114 (Y): N 120.356 120.356 118.484 1.872 RESID 114 (Y): CA 58.757 58.757 57.155 1.602 RESID 115 (W): N 117.890 117.890 129.587 -11.697 RESID 115 (W): CA 57.506 57.506 56.460 1.046 RESID 116 (L): N 129.576 129.576 126.650 2.926 RESID 116 (L): CA 53.489 53.489 54.420 -0.931 RESID 117 (S): N 119.490 119.490 120.180 -0.690 RESID 117 (S): CA 59.659 59.659 57.593 2.067 RESID 118 (L): N 123.056 123.056 122.980 0.076 RESID 118 (L): CA 51.852 51.852 54.424 -2.572 RESID 119 (S): N 113.934 113.934 115.324 -1.390 RESID 119 (S): CA 57.989 57.989 57.846 0.143 RESID 120 (K): N 122.128 122.128 120.494 1.634 RESID 120 (K): CA 55.109 55.109 55.505 -0.396 RESID 121 (Q): N 127.464 127.464 120.098 7.366 RESID 121 (Q): CA 58.553 58.553 57.538 1.015 RESID 122 (H): N 114.171 114.171 117.958 -3.787 RESID 122 (H): CA 58.707 58.707 56.001 2.706 RESID 123 (Y): N 118.956 118.956 118.795 0.161 RESID 123 (Y): CA 55.980 55.980 57.623 -1.643 RESID 124 (G): N 108.002 108.002 109.484 -1.482 RESID 124 (G): CA 44.823 44.823 44.775 0.048 RESID 125 (I): N 120.615 120.615 121.007 -0.392 RESID 125 (I): CA 59.620 59.620 60.304 -0.684 RESID 126 (H): N 123.610 123.610 121.317 2.293 RESID 126 (H): CA 53.866 53.866 55.002 -1.136 RESID 127 (G): N 106.833 106.833 107.829 -0.996 RESID 127 (G): CA 44.158 44.158 45.169 -1.011 RESID 128 (T): N 109.303 109.303 112.464 -3.161 RESID 128 (T): CA 59.738 59.738 62.270 -2.532 RESID 132 (A): N 118.797 118.797 122.733 -3.936 RESID 132 (A): CA 53.489 53.489 53.224 0.265 RESID 134 (I): N 119.356 119.356 122.188 -2.832 RESID 134 (I): CA 60.814 60.814 61.590 -0.776 RESID 137 (A): N 122.879 122.879 123.973 -1.094 RESID 137 (A): CA 51.623 51.623 51.368 0.255 RESID 138 (V): N 116.560 116.560 122.321 -5.761 RESID 138 (V): CA 58.671 58.671 62.674 -4.003 RESID 140 (K): N 120.060 120.060 121.873 -1.813 RESID 140 (K): CA 55.930 55.930 55.725 0.205 RESID 143 (I): N 125.895 125.895 122.386 3.509 RESID 143 (I): CA 61.812 61.812 62.157 -0.345 RESID 144 (R): N 129.479 129.479 127.309 2.170 RESID 144 (R): CA 54.602 54.602 55.292 -0.690 RESID 145 (M): N 124.301 124.301 120.101 4.200 RESID 145 (M): CA 53.818 53.818 54.195 -0.377 RESID 148 (K): N 116.523 116.523 120.748 -4.225 RESID 148 (K): CA 58.974 58.974 57.685 1.288 RESID 149 (D): N 120.023 120.023 121.455 -1.432 RESID 149 (D): CA 56.160 56.160 55.062 1.098 RESID 151 (I): N 122.947 122.947 120.913 2.034 RESID 151 (I): CA 65.576 65.576 63.044 2.532 RESID 152 (E): N 120.927 120.927 119.863 1.064 RESID 152 (E): CA 59.174 59.174 57.517 1.657 RESID 156 (I): N 121.323 121.323 122.391 -1.068 RESID 156 (I): CA 62.834 62.834 61.630 1.204 RESID 159 (N): N 121.186 121.186 117.210 3.976 RESID 159 (N): CA 54.158 54.158 54.540 -0.382 RESID 160 (G): N 111.094 111.094 109.077 2.017 RESID 160 (G): CA 44.107 44.107 45.332 -1.225 RESID 161 (T): N 114.111 114.111 117.708 -3.597 RESID 161 (T): CA 65.368 65.368 62.687 2.681 RESID 162 (R): N 126.288 126.288 122.495 3.793 RESID 162 (R): CA 56.701 56.701 55.558 1.143 RESID 164 (T): N 122.776 122.776 121.064 1.712 RESID 164 (T): CA 60.964 60.964 62.243 -1.279 RESID 165 (I): N 126.456 126.456 125.154 1.302 RESID 165 (I): CA 60.144 60.144 60.868 -0.724 N HA C CA CB H RESID 5 (L): 1.616 ----- ----- 2.013 ----- ----- RESID 6 (T): 0.580 ----- ----- -1.766 ----- ----- RESID 7 (Y): 5.028 ----- ----- -1.253 ----- ----- RESID 8 (Q): 2.786 ----- ----- -0.974 ----- ----- RESID 9 (V): 2.826 ----- ----- 1.703 ----- ----- RESID 10 (K): 9.805 ----- ----- -1.503 ----- ----- RESID 11 (Q): 1.258 ----- ----- 1.199 ----- ----- RESID 13 (D): -0.441 ----- ----- 0.350 ----- ----- RESID 15 (L): -2.483 ----- ----- 1.937 ----- ----- RESID 17 (S): 4.433 ----- ----- 2.686 ----- ----- RESID 19 (A): -3.191 ----- ----- 1.279 ----- ----- RESID 20 (A): -4.250 ----- ----- 0.405 ----- ----- RESID 21 (D): 1.874 ----- ----- 2.008 ----- ----- RESID 22 (F): -6.400 ----- ----- 1.460 ----- ----- RESID 28 (A): -0.707 ----- ----- 0.743 ----- ----- RESID 29 (L): -1.079 ----- ----- 2.002 ----- ----- RESID 30 (L): -0.184 ----- ----- 1.656 ----- ----- RESID 31 (Q): -1.629 ----- ----- 0.558 ----- ----- RESID 32 (A): -7.298 ----- ----- -0.468 ----- ----- RESID 40 (L): -3.092 ----- ----- -0.674 ----- ----- RESID 41 (T): 3.996 ----- ----- -0.981 ----- ----- RESID 42 (A): 1.957 ----- ----- 1.026 ----- ----- RESID 43 (G): 1.546 ----- ----- -1.099 ----- ----- RESID 44 (Q): 0.034 ----- ----- -0.913 ----- ----- RESID 45 (S): -3.153 ----- ----- -0.114 ----- ----- RESID 46 (I): -0.621 ----- ----- -1.365 ----- ----- RESID 47 (V): -5.510 ----- ----- -2.357 ----- ----- RESID 48 (I): -0.552 ----- ----- -4.896 ----- ----- RESID 50 (G): -5.323 ----- ----- 0.475 ----- ----- RESID 51 (L): -1.593 ----- ----- -1.781 ----- ----- RESID 53 (D): -6.817 ----- ----- -0.998 ----- ----- RESID 56 (T): -6.187 ----- ----- -0.934 ----- ----- RESID 60 (H): -7.191 ----- ----- -0.039 ----- ----- RESID 62 (A): -0.665 ----- ----- -1.701 ----- ----- RESID 63 (V): 4.460 ----- ----- -0.975 ----- ----- RESID 64 (S): 1.753 ----- ----- -2.959 ----- ----- RESID 65 (I): 4.793 ----- ----- 0.921 ----- ----- RESID 69 (T): -6.696 ----- ----- -2.247 ----- ----- RESID 70 (L): 0.997 ----- ----- 0.137 ----- ----- RESID 71 (T): 3.084 ----- ----- 0.045 ----- ----- RESID 72 (L): 5.618 ----- ----- -1.433 ----- ----- RESID 73 (S): 1.600 ----- ----- -0.087 ----- ----- RESID 74 (L): -2.124 ----- ----- -1.246 ----- ----- RESID 75 (N): 3.915 ----- ----- 0.646 ----- ----- RESID 77 (R): -1.328 ----- ----- -0.887 ----- ----- RESID 78 (V): -0.697 ----- ----- 1.167 ----- ----- RESID 80 (K): -4.049 ----- ----- -0.742 ----- ----- RESID 81 (T): 2.192 ----- ----- 0.063 ----- ----- RESID 84 (I): -11.236 ----- ----- -0.653 ----- ----- RESID 85 (A): -4.510 ----- ----- -1.516 ----- ----- RESID 86 (V): -6.232 ----- ----- -3.448 ----- ----- RESID 88 (K): 3.370 ----- ----- 1.901 ----- ----- RESID 96 (G): -1.318 ----- ----- 0.629 ----- ----- RESID 97 (E): 0.213 ----- ----- -1.251 ----- ----- RESID 98 (F): 1.986 ----- ----- -1.908 ----- ----- RESID 99 (Y): -3.575 ----- ----- -1.636 ----- ----- RESID 100 (I): -3.289 ----- ----- -0.799 ----- ----- RESID 101 (I): -0.581 ----- ----- -1.874 ----- ----- RESID 104 (Q): -1.629 ----- ----- -0.869 ----- ----- RESID 105 (R): 2.785 ----- ----- 1.264 ----- ----- RESID 114 (Y): 1.872 ----- ----- 1.602 ----- ----- RESID 115 (W): -11.697 ----- ----- 1.046 ----- ----- RESID 116 (L): 2.926 ----- ----- -0.931 ----- ----- RESID 117 (S): -0.690 ----- ----- 2.067 ----- ----- RESID 118 (L): 0.076 ----- ----- -2.572 ----- ----- RESID 119 (S): -1.390 ----- ----- 0.143 ----- ----- RESID 120 (K): 1.634 ----- ----- -0.396 ----- ----- RESID 121 (Q): 7.366 ----- ----- 1.015 ----- ----- RESID 122 (H): -3.787 ----- ----- 2.706 ----- ----- RESID 123 (Y): 0.161 ----- ----- -1.643 ----- ----- RESID 124 (G): -1.482 ----- ----- 0.048 ----- ----- RESID 125 (I): -0.392 ----- ----- -0.684 ----- ----- RESID 126 (H): 2.293 ----- ----- -1.136 ----- ----- RESID 127 (G): -0.996 ----- ----- -1.011 ----- ----- RESID 128 (T): -3.161 ----- ----- -2.532 ----- ----- RESID 132 (A): -3.936 ----- ----- 0.265 ----- ----- RESID 134 (I): -2.832 ----- ----- -0.776 ----- ----- RESID 137 (A): -1.094 ----- ----- 0.255 ----- ----- RESID 138 (V): -5.761 ----- ----- -4.003 ----- ----- RESID 140 (K): -1.813 ----- ----- 0.205 ----- ----- RESID 143 (I): 3.509 ----- ----- -0.345 ----- ----- RESID 144 (R): 2.170 ----- ----- -0.690 ----- ----- RESID 145 (M): 4.200 ----- ----- -0.377 ----- ----- RESID 148 (K): -4.225 ----- ----- 1.288 ----- ----- RESID 149 (D): -1.432 ----- ----- 1.098 ----- ----- RESID 151 (I): 2.034 ----- ----- 2.532 ----- ----- RESID 152 (E): 1.064 ----- ----- 1.657 ----- ----- RESID 156 (I): -1.068 ----- ----- 1.204 ----- ----- RESID 159 (N): 3.976 ----- ----- -0.382 ----- ----- RESID 160 (G): 2.017 ----- ----- -1.225 ----- ----- RESID 161 (T): -3.597 ----- ----- 2.681 ----- ----- RESID 162 (R): 3.793 ----- ----- 1.143 ----- ----- RESID 164 (T): 1.712 ----- ----- -1.279 ----- ----- RESID 165 (I): 1.302 ----- ----- -0.724 ----- ----- DATA CS_STAT_INFO N RMS: 3.798 ppm Count: 95 Average Difference: 0.519 +/- 3.782 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.528 ppm Count: 95 Average Difference: 0.206 +/- 1.522 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.590 120.590 121.201 -0.611 RESID 2 (R): CA 56.100 56.100 55.224 0.876 RESID 5 (L): N 123.666 123.666 121.564 2.102 RESID 5 (L): CA 57.263 57.263 55.617 1.645 RESID 6 (T): N 117.830 117.830 118.540 -0.710 RESID 6 (T): CA 59.911 59.911 61.874 -1.963 RESID 7 (Y): N 127.565 127.565 122.542 5.023 RESID 7 (Y): CA 55.936 55.936 56.819 -0.883 RESID 8 (Q): N 126.962 126.962 124.908 2.054 RESID 8 (Q): CA 53.769 53.769 54.766 -0.997 RESID 9 (V): N 125.507 125.507 123.959 1.548 RESID 9 (V): CA 63.425 63.425 61.870 1.555 RESID 10 (K): N 130.476 130.476 121.968 8.508 RESID 10 (K): CA 53.770 53.770 55.331 -1.561 RESID 11 (Q): N 122.056 122.056 120.801 1.255 RESID 11 (Q): CA 57.567 57.567 56.420 1.147 RESID 13 (D): N 121.156 121.156 122.651 -1.495 RESID 13 (D): CA 55.078 55.078 55.117 -0.039 RESID 15 (L): N 121.417 121.417 123.846 -2.429 RESID 15 (L): CA 58.548 58.548 56.623 1.925 RESID 17 (S): N 121.216 121.216 115.757 5.459 RESID 17 (S): CA 61.533 61.533 59.270 2.263 RESID 19 (A): N 120.356 120.356 123.561 -3.205 RESID 19 (A): CA 55.006 55.006 53.800 1.206 RESID 20 (A): N 118.288 118.288 122.510 -4.222 RESID 20 (A): CA 54.221 54.221 53.839 0.382 RESID 21 (D): N 121.252 121.252 119.406 1.846 RESID 21 (D): CA 57.060 57.060 55.022 2.038 RESID 22 (F): N 113.268 113.268 119.937 -6.669 RESID 22 (F): CA 59.167 59.167 57.965 1.202 RESID 28 (A): N 121.673 121.673 122.419 -0.746 RESID 28 (A): CA 54.176 54.176 53.486 0.690 RESID 29 (L): N 119.523 119.523 120.625 -1.102 RESID 29 (L): CA 57.711 57.711 55.850 1.861 RESID 30 (L): N 120.023 120.023 120.012 0.011 RESID 30 (L): CA 57.134 57.134 55.761 1.373 RESID 31 (Q): N 118.956 118.956 120.136 -1.180 RESID 31 (Q): CA 58.036 58.036 57.344 0.692 RESID 32 (A): N 116.378 116.378 123.502 -7.124 RESID 32 (A): CA 52.216 52.216 52.548 -0.333 RESID 40 (L): N 121.323 121.323 123.203 -1.880 RESID 40 (L): CA 54.248 54.248 55.116 -0.868 RESID 41 (T): N 119.681 119.681 115.733 3.948 RESID 41 (T): CA 60.506 60.506 61.418 -0.912 RESID 42 (A): N 127.656 127.656 124.154 3.502 RESID 42 (A): CA 53.160 53.160 52.388 0.772 RESID 43 (G): N 111.094 111.094 109.412 1.682 RESID 43 (G): CA 44.441 44.441 45.576 -1.135 RESID 44 (Q): N 120.927 120.927 120.927 0.000 RESID 44 (Q): CA 55.244 55.244 55.719 -0.475 RESID 45 (S): N 118.123 118.123 121.718 -3.595 RESID 45 (S): CA 57.371 57.371 57.598 -0.227 RESID 46 (I): N 121.125 121.125 120.925 0.200 RESID 46 (I): CA 58.758 58.758 60.211 -1.452 RESID 47 (V): N 119.344 119.344 126.185 -6.841 RESID 47 (V): CA 59.455 59.455 61.832 -2.377 RESID 48 (I): N 124.693 124.693 126.799 -2.106 RESID 48 (I): CA 53.827 53.827 58.475 -4.649 RESID 50 (G): N 105.644 105.644 110.638 -4.994 RESID 50 (G): CA 45.083 45.083 44.770 0.313 RESID 51 (L): N 121.973 121.973 124.370 -2.397 RESID 51 (L): CA 50.568 50.568 52.456 -1.888 RESID 53 (D): N 116.348 116.348 120.512 -4.164 RESID 53 (D): CA 51.537 51.537 52.580 -1.043 RESID 56 (T): N 109.501 109.501 115.633 -6.132 RESID 56 (T): CA 61.551 61.551 62.568 -1.016 RESID 60 (H): N 116.674 116.674 123.633 -6.959 RESID 60 (H): CA 55.368 55.368 55.328 0.040 RESID 62 (A): N 129.320 129.320 129.725 -0.405 RESID 62 (A): CA 49.801 49.801 51.516 -1.714 RESID 63 (V): N 126.601 126.601 122.244 4.357 RESID 63 (V): CA 60.982 60.982 62.006 -1.024 RESID 64 (S): N 122.159 122.159 120.713 1.446 RESID 64 (S): CA 54.626 54.626 57.614 -2.988 RESID 65 (I): N 127.946 127.946 123.076 4.870 RESID 65 (I): CA 63.954 63.954 62.699 1.255 RESID 69 (T): N 107.090 107.090 112.866 -5.776 RESID 69 (T): CA 58.915 58.915 61.093 -2.178 RESID 70 (L): N 124.993 124.993 123.722 1.271 RESID 70 (L): CA 54.752 54.752 54.550 0.202 RESID 71 (T): N 123.202 123.202 120.041 3.161 RESID 71 (T): CA 61.855 61.855 61.768 0.087 RESID 72 (L): N 131.335 131.335 125.711 5.624 RESID 72 (L): CA 53.600 53.600 54.930 -1.330 RESID 73 (S): N 123.808 123.808 121.865 1.943 RESID 73 (S): CA 57.606 57.606 57.340 0.266 RESID 74 (L): N 123.138 123.138 124.821 -1.683 RESID 74 (L): CA 53.527 53.527 54.898 -1.371 RESID 75 (N): N 125.088 125.088 121.641 3.447 RESID 75 (N): CA 54.897 54.897 54.171 0.726 RESID 77 (R): N 120.280 120.280 122.642 -2.362 RESID 77 (R): CA 54.730 54.730 55.859 -1.129 RESID 78 (V): N 125.926 125.926 126.652 -0.726 RESID 78 (V): CA 64.222 64.222 62.820 1.402 RESID 80 (K): N 117.190 117.190 121.085 -3.895 RESID 80 (K): CA 55.203 55.203 55.924 -0.721 RESID 81 (T): N 118.057 118.057 116.566 1.491 RESID 81 (T): CA 61.444 61.444 61.468 -0.023 RESID 84 (I): N 109.273 109.273 119.431 -10.158 RESID 84 (I): CA 58.964 58.964 59.436 -0.472 RESID 85 (A): N 120.385 120.385 125.770 -5.385 RESID 85 (A): CA 49.940 49.940 51.419 -1.479 RESID 86 (V): N 113.313 113.313 120.644 -7.331 RESID 86 (V): CA 58.683 58.683 62.217 -3.534 RESID 88 (K): N 123.065 123.065 119.437 3.628 RESID 88 (K): CA 58.708 58.708 56.971 1.737 RESID 96 (G): N 109.877 109.877 111.850 -1.973 RESID 96 (G): CA 45.277 45.277 45.154 0.123 RESID 97 (E): N 119.740 119.740 119.874 -0.134 RESID 97 (E): CA 54.955 54.955 56.299 -1.344 RESID 98 (F): N 123.056 123.056 121.632 1.424 RESID 98 (F): CA 54.558 54.558 56.775 -2.217 RESID 99 (Y): N 116.156 116.156 121.508 -5.352 RESID 99 (Y): CA 54.880 54.880 56.491 -1.611 RESID 100 (I): N 121.482 121.482 125.143 -3.661 RESID 100 (I): CA 60.952 60.952 61.847 -0.895 RESID 101 (I): N 122.849 122.849 123.419 -0.570 RESID 101 (I): CA 60.291 60.291 61.794 -1.502 RESID 104 (Q): N 120.590 120.590 122.025 -1.435 RESID 104 (Q): CA 54.320 54.320 54.651 -0.331 RESID 105 (R): N 126.871 126.871 123.544 3.327 RESID 105 (R): CA 56.737 56.737 55.597 1.140 RESID 114 (Y): N 120.356 120.356 118.956 1.400 RESID 114 (Y): CA 58.757 58.757 57.822 0.935 RESID 115 (W): N 117.890 117.890 129.951 -12.061 RESID 115 (W): CA 57.506 57.506 56.351 1.155 RESID 116 (L): N 129.576 129.576 126.915 2.661 RESID 116 (L): CA 53.489 53.489 54.163 -0.674 RESID 117 (S): N 119.490 119.490 119.532 -0.042 RESID 117 (S): CA 59.659 59.659 57.094 2.564 RESID 118 (L): N 123.056 123.056 123.035 0.021 RESID 118 (L): CA 51.852 51.852 54.679 -2.827 RESID 119 (S): N 113.934 113.934 114.852 -0.918 RESID 119 (S): CA 57.989 57.989 58.600 -0.611 RESID 120 (K): N 122.128 122.128 120.785 1.343 RESID 120 (K): CA 55.109 55.109 55.670 -0.562 RESID 121 (Q): N 127.464 127.464 120.555 6.909 RESID 121 (Q): CA 58.553 58.553 57.495 1.058 RESID 122 (H): N 114.171 114.171 117.480 -3.309 RESID 122 (H): CA 58.707 58.707 55.790 2.917 RESID 123 (Y): N 118.956 118.956 119.217 -0.261 RESID 123 (Y): CA 55.980 55.980 57.749 -1.769 RESID 124 (G): N 108.002 108.002 110.473 -2.471 RESID 124 (G): CA 44.823 44.823 44.640 0.183 RESID 125 (I): N 120.615 120.615 120.179 0.436 RESID 125 (I): CA 59.620 59.620 60.153 -0.533 RESID 126 (H): N 123.610 123.610 121.000 2.610 RESID 126 (H): CA 53.866 53.866 55.464 -1.598 RESID 127 (G): N 106.833 106.833 108.106 -1.273 RESID 127 (G): CA 44.158 44.158 45.303 -1.145 RESID 128 (T): N 109.303 109.303 112.449 -3.146 RESID 128 (T): CA 59.738 59.738 62.164 -2.426 RESID 132 (A): N 118.797 118.797 122.060 -3.263 RESID 132 (A): CA 53.489 53.489 53.491 -0.002 RESID 134 (I): N 119.356 119.356 121.891 -2.535 RESID 134 (I): CA 60.814 60.814 61.540 -0.726 RESID 137 (A): N 122.879 122.879 123.685 -0.806 RESID 137 (A): CA 51.623 51.623 51.241 0.382 RESID 138 (V): N 116.560 116.560 122.353 -5.793 RESID 138 (V): CA 58.671 58.671 62.680 -4.009 RESID 140 (K): N 120.060 120.060 121.901 -1.841 RESID 140 (K): CA 55.930 55.930 56.292 -0.362 RESID 143 (I): N 125.895 125.895 122.422 3.473 RESID 143 (I): CA 61.812 61.812 62.211 -0.399 RESID 144 (R): N 129.479 129.479 127.522 1.957 RESID 144 (R): CA 54.602 54.602 55.304 -0.702 RESID 145 (M): N 124.301 124.301 120.009 4.292 RESID 145 (M): CA 53.818 53.818 54.178 -0.360 RESID 148 (K): N 116.523 116.523 120.573 -4.050 RESID 148 (K): CA 58.974 58.974 57.453 1.522 RESID 149 (D): N 120.023 120.023 121.591 -1.568 RESID 149 (D): CA 56.160 56.160 55.013 1.147 RESID 151 (I): N 122.947 122.947 120.582 2.365 RESID 151 (I): CA 65.576 65.576 62.899 2.677 RESID 152 (E): N 120.927 120.927 119.842 1.085 RESID 152 (E): CA 59.174 59.174 57.625 1.549 RESID 156 (I): N 121.323 121.323 122.158 -0.835 RESID 156 (I): CA 62.834 62.834 61.590 1.244 RESID 159 (N): N 121.186 121.186 116.976 4.210 RESID 159 (N): CA 54.158 54.158 54.260 -0.102 RESID 160 (G): N 111.094 111.094 109.064 2.030 RESID 160 (G): CA 44.107 44.107 45.439 -1.332 RESID 161 (T): N 114.111 114.111 116.942 -2.831 RESID 161 (T): CA 65.368 65.368 62.666 2.702 RESID 162 (R): N 126.288 126.288 122.264 4.024 RESID 162 (R): CA 56.701 56.701 55.644 1.057 RESID 164 (T): N 122.776 122.776 120.862 1.914 RESID 164 (T): CA 60.964 60.964 62.089 -1.125 RESID 165 (I): N 126.456 126.456 124.845 1.611 RESID 165 (I): CA 60.144 60.144 60.791 -0.647 N HA C CA CB H RESID 5 (L): 2.102 ----- ----- 1.645 ----- ----- RESID 6 (T): -0.710 ----- ----- -1.963 ----- ----- RESID 7 (Y): 5.023 ----- ----- -0.883 ----- ----- RESID 8 (Q): 2.054 ----- ----- -0.997 ----- ----- RESID 9 (V): 1.548 ----- ----- 1.555 ----- ----- RESID 10 (K): 8.508 ----- ----- -1.561 ----- ----- RESID 11 (Q): 1.255 ----- ----- 1.147 ----- ----- RESID 13 (D): -1.495 ----- ----- -0.039 ----- ----- RESID 15 (L): -2.429 ----- ----- 1.925 ----- ----- RESID 17 (S): 5.459 ----- ----- 2.263 ----- ----- RESID 19 (A): -3.205 ----- ----- 1.206 ----- ----- RESID 20 (A): -4.222 ----- ----- 0.382 ----- ----- RESID 21 (D): 1.846 ----- ----- 2.038 ----- ----- RESID 22 (F): -6.669 ----- ----- 1.202 ----- ----- RESID 28 (A): -0.746 ----- ----- 0.690 ----- ----- RESID 29 (L): -1.102 ----- ----- 1.861 ----- ----- RESID 30 (L): 0.011 ----- ----- 1.373 ----- ----- RESID 31 (Q): -1.180 ----- ----- 0.692 ----- ----- RESID 32 (A): -7.124 ----- ----- -0.333 ----- ----- RESID 40 (L): -1.880 ----- ----- -0.868 ----- ----- RESID 41 (T): 3.948 ----- ----- -0.912 ----- ----- RESID 42 (A): 3.502 ----- ----- 0.772 ----- ----- RESID 43 (G): 1.682 ----- ----- -1.135 ----- ----- RESID 44 (Q): 0.000 ----- ----- -0.475 ----- ----- RESID 45 (S): -3.595 ----- ----- -0.227 ----- ----- RESID 46 (I): 0.200 ----- ----- -1.452 ----- ----- RESID 47 (V): -6.841 ----- ----- -2.377 ----- ----- RESID 48 (I): -2.106 ----- ----- -4.649 ----- ----- RESID 50 (G): -4.994 ----- ----- 0.313 ----- ----- RESID 51 (L): -2.397 ----- ----- -1.888 ----- ----- RESID 53 (D): -4.164 ----- ----- -1.043 ----- ----- RESID 56 (T): -6.132 ----- ----- -1.016 ----- ----- RESID 60 (H): -6.959 ----- ----- 0.040 ----- ----- RESID 62 (A): -0.405 ----- ----- -1.714 ----- ----- RESID 63 (V): 4.357 ----- ----- -1.024 ----- ----- RESID 64 (S): 1.446 ----- ----- -2.988 ----- ----- RESID 65 (I): 4.870 ----- ----- 1.255 ----- ----- RESID 69 (T): -5.776 ----- ----- -2.178 ----- ----- RESID 70 (L): 1.271 ----- ----- 0.202 ----- ----- RESID 71 (T): 3.161 ----- ----- 0.087 ----- ----- RESID 72 (L): 5.624 ----- ----- -1.330 ----- ----- RESID 73 (S): 1.943 ----- ----- 0.266 ----- ----- RESID 74 (L): -1.683 ----- ----- -1.371 ----- ----- RESID 75 (N): 3.447 ----- ----- 0.726 ----- ----- RESID 77 (R): -2.362 ----- ----- -1.129 ----- ----- RESID 78 (V): -0.726 ----- ----- 1.402 ----- ----- RESID 80 (K): -3.895 ----- ----- -0.721 ----- ----- RESID 81 (T): 1.491 ----- ----- -0.023 ----- ----- RESID 84 (I): -10.158 ----- ----- -0.472 ----- ----- RESID 85 (A): -5.385 ----- ----- -1.479 ----- ----- RESID 86 (V): -7.331 ----- ----- -3.534 ----- ----- RESID 88 (K): 3.628 ----- ----- 1.737 ----- ----- RESID 96 (G): -1.973 ----- ----- 0.123 ----- ----- RESID 97 (E): -0.134 ----- ----- -1.344 ----- ----- RESID 98 (F): 1.424 ----- ----- -2.217 ----- ----- RESID 99 (Y): -5.352 ----- ----- -1.611 ----- ----- RESID 100 (I): -3.661 ----- ----- -0.895 ----- ----- RESID 101 (I): -0.570 ----- ----- -1.502 ----- ----- RESID 104 (Q): -1.435 ----- ----- -0.331 ----- ----- RESID 105 (R): 3.327 ----- ----- 1.140 ----- ----- RESID 114 (Y): 1.400 ----- ----- 0.935 ----- ----- RESID 115 (W): -12.061 ----- ----- 1.155 ----- ----- RESID 116 (L): 2.661 ----- ----- -0.674 ----- ----- RESID 117 (S): -0.042 ----- ----- 2.564 ----- ----- RESID 118 (L): 0.021 ----- ----- -2.827 ----- ----- RESID 119 (S): -0.918 ----- ----- -0.611 ----- ----- RESID 120 (K): 1.343 ----- ----- -0.562 ----- ----- RESID 121 (Q): 6.909 ----- ----- 1.058 ----- ----- RESID 122 (H): -3.309 ----- ----- 2.917 ----- ----- RESID 123 (Y): -0.261 ----- ----- -1.769 ----- ----- RESID 124 (G): -2.471 ----- ----- 0.183 ----- ----- RESID 125 (I): 0.436 ----- ----- -0.533 ----- ----- RESID 126 (H): 2.610 ----- ----- -1.598 ----- ----- RESID 127 (G): -1.273 ----- ----- -1.145 ----- ----- RESID 128 (T): -3.146 ----- ----- -2.426 ----- ----- RESID 132 (A): -3.263 ----- ----- -0.002 ----- ----- RESID 134 (I): -2.535 ----- ----- -0.726 ----- ----- RESID 137 (A): -0.806 ----- ----- 0.382 ----- ----- RESID 138 (V): -5.793 ----- ----- -4.009 ----- ----- RESID 140 (K): -1.841 ----- ----- -0.362 ----- ----- RESID 143 (I): 3.473 ----- ----- -0.399 ----- ----- RESID 144 (R): 1.957 ----- ----- -0.702 ----- ----- RESID 145 (M): 4.292 ----- ----- -0.360 ----- ----- RESID 148 (K): -4.050 ----- ----- 1.522 ----- ----- RESID 149 (D): -1.568 ----- ----- 1.147 ----- ----- RESID 151 (I): 2.365 ----- ----- 2.677 ----- ----- RESID 152 (E): 1.085 ----- ----- 1.549 ----- ----- RESID 156 (I): -0.835 ----- ----- 1.244 ----- ----- RESID 159 (N): 4.210 ----- ----- -0.102 ----- ----- RESID 160 (G): 2.030 ----- ----- -1.332 ----- ----- RESID 161 (T): -2.831 ----- ----- 2.702 ----- ----- RESID 162 (R): 4.024 ----- ----- 1.057 ----- ----- RESID 164 (T): 1.914 ----- ----- -1.125 ----- ----- RESID 165 (I): 1.611 ----- ----- -0.647 ----- ----- DATA CS_STAT_INFO N RMS: 3.761 ppm Count: 95 Average Difference: 0.536 +/- 3.742 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.524 ppm Count: 95 Average Difference: 0.227 +/- 1.515 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.590 120.590 121.637 -1.047 RESID 2 (R): CA 56.100 56.100 56.087 0.013 RESID 5 (L): N 123.666 123.666 121.939 1.727 RESID 5 (L): CA 57.263 57.263 55.323 1.940 RESID 6 (T): N 117.830 117.830 118.172 -0.342 RESID 6 (T): CA 59.911 59.911 61.683 -1.772 RESID 7 (Y): N 127.565 127.565 121.181 6.384 RESID 7 (Y): CA 55.936 55.936 57.059 -1.123 RESID 8 (Q): N 126.962 126.962 121.153 5.809 RESID 8 (Q): CA 53.769 53.769 54.798 -1.029 RESID 9 (V): N 125.507 125.507 123.862 1.645 RESID 9 (V): CA 63.425 63.425 62.368 1.057 RESID 10 (K): N 130.476 130.476 122.212 8.264 RESID 10 (K): CA 53.770 53.770 56.283 -2.513 RESID 11 (Q): N 122.056 122.056 118.404 3.652 RESID 11 (Q): CA 57.567 57.567 56.260 1.307 RESID 13 (D): N 121.156 121.156 121.401 -0.245 RESID 13 (D): CA 55.078 55.078 54.537 0.541 RESID 15 (L): N 121.417 121.417 123.405 -1.988 RESID 15 (L): CA 58.548 58.548 56.778 1.770 RESID 17 (S): N 121.216 121.216 115.752 5.464 RESID 17 (S): CA 61.533 61.533 59.045 2.488 RESID 19 (A): N 120.356 120.356 123.650 -3.294 RESID 19 (A): CA 55.006 55.006 53.855 1.151 RESID 20 (A): N 118.288 118.288 122.409 -4.121 RESID 20 (A): CA 54.221 54.221 53.726 0.495 RESID 21 (D): N 121.252 121.252 119.147 2.105 RESID 21 (D): CA 57.060 57.060 55.130 1.930 RESID 22 (F): N 113.268 113.268 119.961 -6.693 RESID 22 (F): CA 59.167 59.167 57.899 1.268 RESID 28 (A): N 121.673 121.673 122.263 -0.590 RESID 28 (A): CA 54.176 54.176 53.266 0.910 RESID 29 (L): N 119.523 119.523 120.550 -1.027 RESID 29 (L): CA 57.711 57.711 55.684 2.027 RESID 30 (L): N 120.023 120.023 120.293 -0.270 RESID 30 (L): CA 57.134 57.134 55.721 1.413 RESID 31 (Q): N 118.956 118.956 120.271 -1.315 RESID 31 (Q): CA 58.036 58.036 57.674 0.362 RESID 32 (A): N 116.378 116.378 123.369 -6.991 RESID 32 (A): CA 52.216 52.216 52.530 -0.314 RESID 40 (L): N 121.323 121.323 122.217 -0.894 RESID 40 (L): CA 54.248 54.248 54.607 -0.359 RESID 41 (T): N 119.681 119.681 115.691 3.990 RESID 41 (T): CA 60.506 60.506 61.475 -0.969 RESID 42 (A): N 127.656 127.656 124.596 3.060 RESID 42 (A): CA 53.160 53.160 52.304 0.856 RESID 43 (G): N 111.094 111.094 110.214 0.880 RESID 43 (G): CA 44.441 44.441 45.449 -1.008 RESID 44 (Q): N 120.927 120.927 119.967 0.960 RESID 44 (Q): CA 55.244 55.244 55.599 -0.355 RESID 45 (S): N 118.123 118.123 120.119 -1.996 RESID 45 (S): CA 57.371 57.371 57.552 -0.181 RESID 46 (I): N 121.125 121.125 121.065 0.060 RESID 46 (I): CA 58.758 58.758 60.273 -1.515 RESID 47 (V): N 119.344 119.344 126.285 -6.941 RESID 47 (V): CA 59.455 59.455 61.634 -2.179 RESID 48 (I): N 124.693 124.693 126.565 -1.872 RESID 48 (I): CA 53.827 53.827 58.480 -4.653 RESID 50 (G): N 105.644 105.644 111.068 -5.424 RESID 50 (G): CA 45.083 45.083 44.541 0.542 RESID 51 (L): N 121.973 121.973 124.320 -2.347 RESID 51 (L): CA 50.568 50.568 52.783 -2.215 RESID 53 (D): N 116.348 116.348 121.243 -4.895 RESID 53 (D): CA 51.537 51.537 52.848 -1.311 RESID 56 (T): N 109.501 109.501 115.672 -6.171 RESID 56 (T): CA 61.551 61.551 62.560 -1.009 RESID 60 (H): N 116.674 116.674 124.293 -7.619 RESID 60 (H): CA 55.368 55.368 55.475 -0.107 RESID 62 (A): N 129.320 129.320 129.377 -0.057 RESID 62 (A): CA 49.801 49.801 51.536 -1.735 RESID 63 (V): N 126.601 126.601 122.293 4.308 RESID 63 (V): CA 60.982 60.982 61.922 -0.940 RESID 64 (S): N 122.159 122.159 121.033 1.126 RESID 64 (S): CA 54.626 54.626 57.566 -2.940 RESID 65 (I): N 127.946 127.946 123.349 4.597 RESID 65 (I): CA 63.954 63.954 62.883 1.071 RESID 69 (T): N 107.090 107.090 113.625 -6.535 RESID 69 (T): CA 58.915 58.915 61.065 -2.150 RESID 70 (L): N 124.993 124.993 124.720 0.273 RESID 70 (L): CA 54.752 54.752 54.650 0.102 RESID 71 (T): N 123.202 123.202 120.500 2.702 RESID 71 (T): CA 61.855 61.855 61.798 0.057 RESID 72 (L): N 131.335 131.335 126.040 5.295 RESID 72 (L): CA 53.600 53.600 54.682 -1.082 RESID 73 (S): N 123.808 123.808 121.049 2.759 RESID 73 (S): CA 57.606 57.606 57.478 0.128 RESID 74 (L): N 123.138 123.138 124.997 -1.859 RESID 74 (L): CA 53.527 53.527 54.550 -1.023 RESID 75 (N): N 125.088 125.088 121.551 3.537 RESID 75 (N): CA 54.897 54.897 54.125 0.772 RESID 77 (R): N 120.280 120.280 122.281 -2.001 RESID 77 (R): CA 54.730 54.730 55.715 -0.985 RESID 78 (V): N 125.926 125.926 126.604 -0.678 RESID 78 (V): CA 64.222 64.222 62.865 1.357 RESID 80 (K): N 117.190 117.190 120.109 -2.919 RESID 80 (K): CA 55.203 55.203 55.949 -0.746 RESID 81 (T): N 118.057 118.057 115.889 2.168 RESID 81 (T): CA 61.444 61.444 61.394 0.050 RESID 84 (I): N 109.273 109.273 120.617 -11.344 RESID 84 (I): CA 58.964 58.964 59.465 -0.501 RESID 85 (A): N 120.385 120.385 126.171 -5.786 RESID 85 (A): CA 49.940 49.940 51.394 -1.454 RESID 86 (V): N 113.313 113.313 120.881 -7.568 RESID 86 (V): CA 58.683 58.683 62.167 -3.485 RESID 88 (K): N 123.065 123.065 119.754 3.311 RESID 88 (K): CA 58.708 58.708 56.816 1.892 RESID 96 (G): N 109.877 109.877 109.995 -0.118 RESID 96 (G): CA 45.277 45.277 44.327 0.950 RESID 97 (E): N 119.740 119.740 120.523 -0.783 RESID 97 (E): CA 54.955 54.955 56.122 -1.167 RESID 98 (F): N 123.056 123.056 122.479 0.577 RESID 98 (F): CA 54.558 54.558 56.766 -2.208 RESID 99 (Y): N 116.156 116.156 121.611 -5.455 RESID 99 (Y): CA 54.880 54.880 56.214 -1.334 RESID 100 (I): N 121.482 121.482 124.350 -2.868 RESID 100 (I): CA 60.952 60.952 61.596 -0.644 RESID 101 (I): N 122.849 122.849 122.931 -0.082 RESID 101 (I): CA 60.291 60.291 61.825 -1.534 RESID 104 (Q): N 120.590 120.590 123.377 -2.787 RESID 104 (Q): CA 54.320 54.320 55.232 -0.912 RESID 105 (R): N 126.871 126.871 124.275 2.596 RESID 105 (R): CA 56.737 56.737 55.366 1.371 RESID 114 (Y): N 120.356 120.356 117.785 2.571 RESID 114 (Y): CA 58.757 58.757 57.416 1.341 RESID 115 (W): N 117.890 117.890 128.795 -10.905 RESID 115 (W): CA 57.506 57.506 55.981 1.525 RESID 116 (L): N 129.576 129.576 127.294 2.282 RESID 116 (L): CA 53.489 53.489 54.873 -1.384 RESID 117 (S): N 119.490 119.490 120.078 -0.588 RESID 117 (S): CA 59.659 59.659 57.699 1.960 RESID 118 (L): N 123.056 123.056 123.336 -0.280 RESID 118 (L): CA 51.852 51.852 54.668 -2.816 RESID 119 (S): N 113.934 113.934 115.336 -1.402 RESID 119 (S): CA 57.989 57.989 58.261 -0.273 RESID 120 (K): N 122.128 122.128 120.991 1.137 RESID 120 (K): CA 55.109 55.109 55.919 -0.809 RESID 121 (Q): N 127.464 127.464 120.396 7.068 RESID 121 (Q): CA 58.553 58.553 58.018 0.535 RESID 122 (H): N 114.171 114.171 117.882 -3.711 RESID 122 (H): CA 58.707 58.707 56.745 1.962 RESID 123 (Y): N 118.956 118.956 119.370 -0.414 RESID 123 (Y): CA 55.980 55.980 57.983 -2.003 RESID 124 (G): N 108.002 108.002 109.765 -1.763 RESID 124 (G): CA 44.823 44.823 44.830 -0.007 RESID 125 (I): N 120.615 120.615 122.834 -2.219 RESID 125 (I): CA 59.620 59.620 60.539 -0.919 RESID 126 (H): N 123.610 123.610 121.891 1.719 RESID 126 (H): CA 53.866 53.866 54.994 -1.128 RESID 127 (G): N 106.833 106.833 107.898 -1.065 RESID 127 (G): CA 44.158 44.158 45.172 -1.014 RESID 128 (T): N 109.303 109.303 112.393 -3.090 RESID 128 (T): CA 59.738 59.738 62.087 -2.349 RESID 132 (A): N 118.797 118.797 122.765 -3.968 RESID 132 (A): CA 53.489 53.489 53.231 0.258 RESID 134 (I): N 119.356 119.356 121.769 -2.413 RESID 134 (I): CA 60.814 60.814 61.303 -0.489 RESID 137 (A): N 122.879 122.879 124.090 -1.211 RESID 137 (A): CA 51.623 51.623 51.334 0.289 RESID 138 (V): N 116.560 116.560 122.989 -6.429 RESID 138 (V): CA 58.671 58.671 62.756 -4.085 RESID 140 (K): N 120.060 120.060 122.724 -2.664 RESID 140 (K): CA 55.930 55.930 56.181 -0.251 RESID 143 (I): N 125.895 125.895 122.207 3.688 RESID 143 (I): CA 61.812 61.812 62.077 -0.265 RESID 144 (R): N 129.479 129.479 127.405 2.074 RESID 144 (R): CA 54.602 54.602 55.226 -0.624 RESID 145 (M): N 124.301 124.301 120.010 4.291 RESID 145 (M): CA 53.818 53.818 54.165 -0.347 RESID 148 (K): N 116.523 116.523 120.598 -4.075 RESID 148 (K): CA 58.974 58.974 57.572 1.402 RESID 149 (D): N 120.023 120.023 121.624 -1.601 RESID 149 (D): CA 56.160 56.160 54.922 1.238 RESID 151 (I): N 122.947 122.947 120.079 2.868 RESID 151 (I): CA 65.576 65.576 62.872 2.704 RESID 152 (E): N 120.927 120.927 120.712 0.215 RESID 152 (E): CA 59.174 59.174 57.563 1.611 RESID 156 (I): N 121.323 121.323 122.471 -1.148 RESID 156 (I): CA 62.834 62.834 61.695 1.139 RESID 159 (N): N 121.186 121.186 117.302 3.884 RESID 159 (N): CA 54.158 54.158 54.364 -0.206 RESID 160 (G): N 111.094 111.094 108.895 2.199 RESID 160 (G): CA 44.107 44.107 45.216 -1.109 RESID 161 (T): N 114.111 114.111 117.671 -3.560 RESID 161 (T): CA 65.368 65.368 62.826 2.542 RESID 162 (R): N 126.288 126.288 122.456 3.832 RESID 162 (R): CA 56.701 56.701 55.538 1.163 RESID 164 (T): N 122.776 122.776 120.307 2.469 RESID 164 (T): CA 60.964 60.964 62.349 -1.385 RESID 165 (I): N 126.456 126.456 124.937 1.519 RESID 165 (I): CA 60.144 60.144 61.050 -0.906 N HA C CA CB H RESID 5 (L): 1.727 ----- ----- 1.940 ----- ----- RESID 6 (T): -0.342 ----- ----- -1.772 ----- ----- RESID 7 (Y): 6.384 ----- ----- -1.123 ----- ----- RESID 8 (Q): 5.809 ----- ----- -1.029 ----- ----- RESID 9 (V): 1.645 ----- ----- 1.057 ----- ----- RESID 10 (K): 8.264 ----- ----- -2.513 ----- ----- RESID 11 (Q): 3.652 ----- ----- 1.307 ----- ----- RESID 13 (D): -0.245 ----- ----- 0.541 ----- ----- RESID 15 (L): -1.988 ----- ----- 1.770 ----- ----- RESID 17 (S): 5.464 ----- ----- 2.488 ----- ----- RESID 19 (A): -3.294 ----- ----- 1.151 ----- ----- RESID 20 (A): -4.121 ----- ----- 0.495 ----- ----- RESID 21 (D): 2.105 ----- ----- 1.930 ----- ----- RESID 22 (F): -6.693 ----- ----- 1.268 ----- ----- RESID 28 (A): -0.590 ----- ----- 0.910 ----- ----- RESID 29 (L): -1.027 ----- ----- 2.027 ----- ----- RESID 30 (L): -0.270 ----- ----- 1.413 ----- ----- RESID 31 (Q): -1.315 ----- ----- 0.362 ----- ----- RESID 32 (A): -6.991 ----- ----- -0.314 ----- ----- RESID 40 (L): -0.894 ----- ----- -0.359 ----- ----- RESID 41 (T): 3.990 ----- ----- -0.969 ----- ----- RESID 42 (A): 3.060 ----- ----- 0.856 ----- ----- RESID 43 (G): 0.880 ----- ----- -1.008 ----- ----- RESID 44 (Q): 0.960 ----- ----- -0.355 ----- ----- RESID 45 (S): -1.996 ----- ----- -0.181 ----- ----- RESID 46 (I): 0.060 ----- ----- -1.515 ----- ----- RESID 47 (V): -6.941 ----- ----- -2.179 ----- ----- RESID 48 (I): -1.872 ----- ----- -4.653 ----- ----- RESID 50 (G): -5.424 ----- ----- 0.542 ----- ----- RESID 51 (L): -2.347 ----- ----- -2.215 ----- ----- RESID 53 (D): -4.895 ----- ----- -1.311 ----- ----- RESID 56 (T): -6.171 ----- ----- -1.009 ----- ----- RESID 60 (H): -7.619 ----- ----- -0.107 ----- ----- RESID 62 (A): -0.057 ----- ----- -1.735 ----- ----- RESID 63 (V): 4.308 ----- ----- -0.940 ----- ----- RESID 64 (S): 1.126 ----- ----- -2.940 ----- ----- RESID 65 (I): 4.597 ----- ----- 1.071 ----- ----- RESID 69 (T): -6.535 ----- ----- -2.150 ----- ----- RESID 70 (L): 0.273 ----- ----- 0.102 ----- ----- RESID 71 (T): 2.702 ----- ----- 0.057 ----- ----- RESID 72 (L): 5.295 ----- ----- -1.082 ----- ----- RESID 73 (S): 2.759 ----- ----- 0.128 ----- ----- RESID 74 (L): -1.859 ----- ----- -1.023 ----- ----- RESID 75 (N): 3.537 ----- ----- 0.772 ----- ----- RESID 77 (R): -2.001 ----- ----- -0.985 ----- ----- RESID 78 (V): -0.678 ----- ----- 1.357 ----- ----- RESID 80 (K): -2.919 ----- ----- -0.746 ----- ----- RESID 81 (T): 2.168 ----- ----- 0.050 ----- ----- RESID 84 (I): -11.344 ----- ----- -0.501 ----- ----- RESID 85 (A): -5.786 ----- ----- -1.454 ----- ----- RESID 86 (V): -7.568 ----- ----- -3.485 ----- ----- RESID 88 (K): 3.311 ----- ----- 1.892 ----- ----- RESID 96 (G): -0.118 ----- ----- 0.950 ----- ----- RESID 97 (E): -0.783 ----- ----- -1.167 ----- ----- RESID 98 (F): 0.577 ----- ----- -2.208 ----- ----- RESID 99 (Y): -5.455 ----- ----- -1.334 ----- ----- RESID 100 (I): -2.868 ----- ----- -0.644 ----- ----- RESID 101 (I): -0.082 ----- ----- -1.534 ----- ----- RESID 104 (Q): -2.787 ----- ----- -0.912 ----- ----- RESID 105 (R): 2.596 ----- ----- 1.371 ----- ----- RESID 114 (Y): 2.571 ----- ----- 1.341 ----- ----- RESID 115 (W): -10.905 ----- ----- 1.525 ----- ----- RESID 116 (L): 2.282 ----- ----- -1.384 ----- ----- RESID 117 (S): -0.588 ----- ----- 1.960 ----- ----- RESID 118 (L): -0.280 ----- ----- -2.816 ----- ----- RESID 119 (S): -1.402 ----- ----- -0.273 ----- ----- RESID 120 (K): 1.137 ----- ----- -0.809 ----- ----- RESID 121 (Q): 7.068 ----- ----- 0.535 ----- ----- RESID 122 (H): -3.711 ----- ----- 1.962 ----- ----- RESID 123 (Y): -0.414 ----- ----- -2.003 ----- ----- RESID 124 (G): -1.763 ----- ----- -0.007 ----- ----- RESID 125 (I): -2.219 ----- ----- -0.919 ----- ----- RESID 126 (H): 1.719 ----- ----- -1.128 ----- ----- RESID 127 (G): -1.065 ----- ----- -1.014 ----- ----- RESID 128 (T): -3.090 ----- ----- -2.349 ----- ----- RESID 132 (A): -3.968 ----- ----- 0.258 ----- ----- RESID 134 (I): -2.413 ----- ----- -0.489 ----- ----- RESID 137 (A): -1.211 ----- ----- 0.289 ----- ----- RESID 138 (V): -6.429 ----- ----- -4.085 ----- ----- RESID 140 (K): -2.664 ----- ----- -0.251 ----- ----- RESID 143 (I): 3.688 ----- ----- -0.265 ----- ----- RESID 144 (R): 2.074 ----- ----- -0.624 ----- ----- RESID 145 (M): 4.291 ----- ----- -0.347 ----- ----- RESID 148 (K): -4.075 ----- ----- 1.402 ----- ----- RESID 149 (D): -1.601 ----- ----- 1.238 ----- ----- RESID 151 (I): 2.868 ----- ----- 2.704 ----- ----- RESID 152 (E): 0.215 ----- ----- 1.611 ----- ----- RESID 156 (I): -1.148 ----- ----- 1.139 ----- ----- RESID 159 (N): 3.884 ----- ----- -0.206 ----- ----- RESID 160 (G): 2.199 ----- ----- -1.109 ----- ----- RESID 161 (T): -3.560 ----- ----- 2.542 ----- ----- RESID 162 (R): 3.832 ----- ----- 1.163 ----- ----- RESID 164 (T): 2.469 ----- ----- -1.385 ----- ----- RESID 165 (I): 1.519 ----- ----- -0.906 ----- ----- DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 95 Average Difference: 0.530 +/- 3.851 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.516 ppm Count: 95 Average Difference: 0.235 +/- 1.505 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.590 120.590 121.177 -0.587 RESID 2 (R): CA 56.100 56.100 55.214 0.886 RESID 5 (L): N 123.666 123.666 122.854 0.812 RESID 5 (L): CA 57.263 57.263 55.595 1.668 RESID 6 (T): N 117.830 117.830 117.998 -0.168 RESID 6 (T): CA 59.911 59.911 61.828 -1.917 RESID 7 (Y): N 127.565 127.565 121.943 5.622 RESID 7 (Y): CA 55.936 55.936 57.098 -1.162 RESID 8 (Q): N 126.962 126.962 123.336 3.626 RESID 8 (Q): CA 53.769 53.769 54.575 -0.806 RESID 9 (V): N 125.507 125.507 123.574 1.933 RESID 9 (V): CA 63.425 63.425 62.154 1.271 RESID 10 (K): N 130.476 130.476 123.115 7.361 RESID 10 (K): CA 53.770 53.770 55.444 -1.674 RESID 11 (Q): N 122.056 122.056 120.858 1.198 RESID 11 (Q): CA 57.567 57.567 56.480 1.087 RESID 13 (D): N 121.156 121.156 121.142 0.014 RESID 13 (D): CA 55.078 55.078 54.905 0.173 RESID 15 (L): N 121.417 121.417 124.921 -3.504 RESID 15 (L): CA 58.548 58.548 56.916 1.632 RESID 17 (S): N 121.216 121.216 115.926 5.290 RESID 17 (S): CA 61.533 61.533 59.131 2.402 RESID 19 (A): N 120.356 120.356 123.571 -3.215 RESID 19 (A): CA 55.006 55.006 53.783 1.223 RESID 20 (A): N 118.288 118.288 122.580 -4.292 RESID 20 (A): CA 54.221 54.221 53.843 0.379 RESID 21 (D): N 121.252 121.252 119.225 2.027 RESID 21 (D): CA 57.060 57.060 55.089 1.971 RESID 22 (F): N 113.268 113.268 120.074 -6.806 RESID 22 (F): CA 59.167 59.167 57.992 1.175 RESID 28 (A): N 121.673 121.673 122.506 -0.833 RESID 28 (A): CA 54.176 54.176 53.359 0.817 RESID 29 (L): N 119.523 119.523 120.657 -1.134 RESID 29 (L): CA 57.711 57.711 55.887 1.824 RESID 30 (L): N 120.023 120.023 120.128 -0.105 RESID 30 (L): CA 57.134 57.134 55.426 1.708 RESID 31 (Q): N 118.956 118.956 120.400 -1.444 RESID 31 (Q): CA 58.036 58.036 57.497 0.539 RESID 32 (A): N 116.378 116.378 123.454 -7.076 RESID 32 (A): CA 52.216 52.216 52.637 -0.421 RESID 40 (L): N 121.323 121.323 123.132 -1.809 RESID 40 (L): CA 54.248 54.248 54.574 -0.326 RESID 41 (T): N 119.681 119.681 115.999 3.682 RESID 41 (T): CA 60.506 60.506 61.429 -0.923 RESID 42 (A): N 127.656 127.656 124.926 2.730 RESID 42 (A): CA 53.160 53.160 52.329 0.831 RESID 43 (G): N 111.094 111.094 109.975 1.119 RESID 43 (G): CA 44.441 44.441 45.373 -0.931 RESID 44 (Q): N 120.927 120.927 121.161 -0.234 RESID 44 (Q): CA 55.244 55.244 56.133 -0.889 RESID 45 (S): N 118.123 118.123 121.078 -2.955 RESID 45 (S): CA 57.371 57.371 57.316 0.055 RESID 46 (I): N 121.125 121.125 121.217 -0.092 RESID 46 (I): CA 58.758 58.758 59.704 -0.946 RESID 47 (V): N 119.344 119.344 123.086 -3.742 RESID 47 (V): CA 59.455 59.455 61.641 -2.186 RESID 48 (I): N 124.693 124.693 124.124 0.569 RESID 48 (I): CA 53.827 53.827 58.668 -4.841 RESID 50 (G): N 105.644 105.644 111.315 -5.671 RESID 50 (G): CA 45.083 45.083 44.553 0.530 RESID 51 (L): N 121.973 121.973 125.153 -3.180 RESID 51 (L): CA 50.568 50.568 52.384 -1.816 RESID 53 (D): N 116.348 116.348 122.385 -6.037 RESID 53 (D): CA 51.537 51.537 52.547 -1.010 RESID 56 (T): N 109.501 109.501 113.125 -3.624 RESID 56 (T): CA 61.551 61.551 62.151 -0.601 RESID 60 (H): N 116.674 116.674 124.177 -7.503 RESID 60 (H): CA 55.368 55.368 55.511 -0.144 RESID 62 (A): N 129.320 129.320 129.159 0.161 RESID 62 (A): CA 49.801 49.801 51.415 -1.614 RESID 63 (V): N 126.601 126.601 123.254 3.347 RESID 63 (V): CA 60.982 60.982 61.902 -0.920 RESID 64 (S): N 122.159 122.159 121.631 0.528 RESID 64 (S): CA 54.626 54.626 57.513 -2.887 RESID 65 (I): N 127.946 127.946 123.763 4.183 RESID 65 (I): CA 63.954 63.954 63.134 0.820 RESID 69 (T): N 107.090 107.090 112.974 -5.884 RESID 69 (T): CA 58.915 58.915 61.119 -2.204 RESID 70 (L): N 124.993 124.993 124.038 0.955 RESID 70 (L): CA 54.752 54.752 54.681 0.071 RESID 71 (T): N 123.202 123.202 120.192 3.010 RESID 71 (T): CA 61.855 61.855 61.856 -0.001 RESID 72 (L): N 131.335 131.335 126.061 5.274 RESID 72 (L): CA 53.600 53.600 54.850 -1.250 RESID 73 (S): N 123.808 123.808 120.692 3.116 RESID 73 (S): CA 57.606 57.606 57.447 0.159 RESID 74 (L): N 123.138 123.138 124.181 -1.043 RESID 74 (L): CA 53.527 53.527 54.757 -1.230 RESID 75 (N): N 125.088 125.088 121.823 3.265 RESID 75 (N): CA 54.897 54.897 54.419 0.478 RESID 77 (R): N 120.280 120.280 122.045 -1.765 RESID 77 (R): CA 54.730 54.730 55.811 -1.081 RESID 78 (V): N 125.926 125.926 127.412 -1.486 RESID 78 (V): CA 64.222 64.222 63.093 1.129 RESID 80 (K): N 117.190 117.190 121.238 -4.048 RESID 80 (K): CA 55.203 55.203 55.847 -0.644 RESID 81 (T): N 118.057 118.057 116.088 1.969 RESID 81 (T): CA 61.444 61.444 61.356 0.088 RESID 84 (I): N 109.273 109.273 119.768 -10.495 RESID 84 (I): CA 58.964 58.964 59.513 -0.549 RESID 85 (A): N 120.385 120.385 127.265 -6.880 RESID 85 (A): CA 49.940 49.940 51.458 -1.518 RESID 86 (V): N 113.313 113.313 120.684 -7.371 RESID 86 (V): CA 58.683 58.683 62.094 -3.411 RESID 88 (K): N 123.065 123.065 120.034 3.031 RESID 88 (K): CA 58.708 58.708 56.828 1.880 RESID 96 (G): N 109.877 109.877 111.316 -1.439 RESID 96 (G): CA 45.277 45.277 44.991 0.286 RESID 97 (E): N 119.740 119.740 120.064 -0.324 RESID 97 (E): CA 54.955 54.955 56.179 -1.224 RESID 98 (F): N 123.056 123.056 121.009 2.047 RESID 98 (F): CA 54.558 54.558 56.714 -2.156 RESID 99 (Y): N 116.156 116.156 121.373 -5.217 RESID 99 (Y): CA 54.880 54.880 56.609 -1.729 RESID 100 (I): N 121.482 121.482 124.230 -2.748 RESID 100 (I): CA 60.952 60.952 61.669 -0.717 RESID 101 (I): N 122.849 122.849 123.652 -0.803 RESID 101 (I): CA 60.291 60.291 61.982 -1.691 RESID 104 (Q): N 120.590 120.590 122.879 -2.289 RESID 104 (Q): CA 54.320 54.320 54.839 -0.519 RESID 105 (R): N 126.871 126.871 123.837 3.034 RESID 105 (R): CA 56.737 56.737 55.601 1.136 RESID 114 (Y): N 120.356 120.356 118.817 1.539 RESID 114 (Y): CA 58.757 58.757 57.356 1.401 RESID 115 (W): N 117.890 117.890 130.232 -12.342 RESID 115 (W): CA 57.506 57.506 56.465 1.041 RESID 116 (L): N 129.576 129.576 127.108 2.468 RESID 116 (L): CA 53.489 53.489 54.417 -0.928 RESID 117 (S): N 119.490 119.490 120.084 -0.594 RESID 117 (S): CA 59.659 59.659 57.463 2.196 RESID 118 (L): N 123.056 123.056 123.016 0.040 RESID 118 (L): CA 51.852 51.852 54.524 -2.672 RESID 119 (S): N 113.934 113.934 116.042 -2.108 RESID 119 (S): CA 57.989 57.989 58.089 -0.100 RESID 120 (K): N 122.128 122.128 121.701 0.427 RESID 120 (K): CA 55.109 55.109 56.143 -1.034 RESID 121 (Q): N 127.464 127.464 121.052 6.412 RESID 121 (Q): CA 58.553 58.553 57.578 0.975 RESID 122 (H): N 114.171 114.171 117.356 -3.185 RESID 122 (H): CA 58.707 58.707 55.669 3.038 RESID 123 (Y): N 118.956 118.956 119.393 -0.437 RESID 123 (Y): CA 55.980 55.980 57.612 -1.632 RESID 124 (G): N 108.002 108.002 109.883 -1.881 RESID 124 (G): CA 44.823 44.823 44.685 0.138 RESID 125 (I): N 120.615 120.615 122.452 -1.837 RESID 125 (I): CA 59.620 59.620 60.515 -0.895 RESID 126 (H): N 123.610 123.610 121.982 1.628 RESID 126 (H): CA 53.866 53.866 55.093 -1.227 RESID 127 (G): N 106.833 106.833 107.751 -0.918 RESID 127 (G): CA 44.158 44.158 44.971 -0.813 RESID 128 (T): N 109.303 109.303 112.637 -3.334 RESID 128 (T): CA 59.738 59.738 62.115 -2.377 RESID 132 (A): N 118.797 118.797 122.690 -3.893 RESID 132 (A): CA 53.489 53.489 53.305 0.184 RESID 134 (I): N 119.356 119.356 122.366 -3.010 RESID 134 (I): CA 60.814 60.814 61.479 -0.665 RESID 137 (A): N 122.879 122.879 123.910 -1.031 RESID 137 (A): CA 51.623 51.623 51.273 0.350 RESID 138 (V): N 116.560 116.560 122.568 -6.008 RESID 138 (V): CA 58.671 58.671 62.641 -3.970 RESID 140 (K): N 120.060 120.060 121.862 -1.802 RESID 140 (K): CA 55.930 55.930 56.136 -0.206 RESID 143 (I): N 125.895 125.895 122.387 3.508 RESID 143 (I): CA 61.812 61.812 62.092 -0.280 RESID 144 (R): N 129.479 129.479 127.460 2.019 RESID 144 (R): CA 54.602 54.602 55.181 -0.579 RESID 145 (M): N 124.301 124.301 119.955 4.346 RESID 145 (M): CA 53.818 53.818 54.138 -0.320 RESID 148 (K): N 116.523 116.523 120.217 -3.694 RESID 148 (K): CA 58.974 58.974 57.841 1.133 RESID 149 (D): N 120.023 120.023 121.445 -1.422 RESID 149 (D): CA 56.160 56.160 55.009 1.151 RESID 151 (I): N 122.947 122.947 120.751 2.196 RESID 151 (I): CA 65.576 65.576 62.891 2.685 RESID 152 (E): N 120.927 120.927 119.868 1.059 RESID 152 (E): CA 59.174 59.174 57.611 1.562 RESID 156 (I): N 121.323 121.323 121.990 -0.667 RESID 156 (I): CA 62.834 62.834 61.553 1.281 RESID 159 (N): N 121.186 121.186 116.731 4.455 RESID 159 (N): CA 54.158 54.158 54.190 -0.032 RESID 160 (G): N 111.094 111.094 108.709 2.385 RESID 160 (G): CA 44.107 44.107 45.554 -1.447 RESID 161 (T): N 114.111 114.111 117.231 -3.120 RESID 161 (T): CA 65.368 65.368 62.855 2.513 RESID 162 (R): N 126.288 126.288 122.214 4.074 RESID 162 (R): CA 56.701 56.701 55.504 1.197 RESID 164 (T): N 122.776 122.776 119.906 2.870 RESID 164 (T): CA 60.964 60.964 61.724 -0.760 RESID 165 (I): N 126.456 126.456 124.224 2.232 RESID 165 (I): CA 60.144 60.144 60.932 -0.788 N HA C CA CB H RESID 5 (L): 0.812 ----- ----- 1.668 ----- ----- RESID 6 (T): -0.168 ----- ----- -1.917 ----- ----- RESID 7 (Y): 5.622 ----- ----- -1.162 ----- ----- RESID 8 (Q): 3.626 ----- ----- -0.806 ----- ----- RESID 9 (V): 1.933 ----- ----- 1.271 ----- ----- RESID 10 (K): 7.361 ----- ----- -1.674 ----- ----- RESID 11 (Q): 1.198 ----- ----- 1.087 ----- ----- RESID 13 (D): 0.014 ----- ----- 0.173 ----- ----- RESID 15 (L): -3.504 ----- ----- 1.632 ----- ----- RESID 17 (S): 5.290 ----- ----- 2.402 ----- ----- RESID 19 (A): -3.215 ----- ----- 1.223 ----- ----- RESID 20 (A): -4.292 ----- ----- 0.379 ----- ----- RESID 21 (D): 2.027 ----- ----- 1.971 ----- ----- RESID 22 (F): -6.806 ----- ----- 1.175 ----- ----- RESID 28 (A): -0.833 ----- ----- 0.817 ----- ----- RESID 29 (L): -1.134 ----- ----- 1.824 ----- ----- RESID 30 (L): -0.105 ----- ----- 1.708 ----- ----- RESID 31 (Q): -1.444 ----- ----- 0.539 ----- ----- RESID 32 (A): -7.076 ----- ----- -0.421 ----- ----- RESID 40 (L): -1.809 ----- ----- -0.326 ----- ----- RESID 41 (T): 3.682 ----- ----- -0.923 ----- ----- RESID 42 (A): 2.730 ----- ----- 0.831 ----- ----- RESID 43 (G): 1.119 ----- ----- -0.931 ----- ----- RESID 44 (Q): -0.234 ----- ----- -0.889 ----- ----- RESID 45 (S): -2.955 ----- ----- 0.055 ----- ----- RESID 46 (I): -0.092 ----- ----- -0.946 ----- ----- RESID 47 (V): -3.742 ----- ----- -2.186 ----- ----- RESID 48 (I): 0.569 ----- ----- -4.841 ----- ----- RESID 50 (G): -5.671 ----- ----- 0.530 ----- ----- RESID 51 (L): -3.180 ----- ----- -1.816 ----- ----- RESID 53 (D): -6.037 ----- ----- -1.010 ----- ----- RESID 56 (T): -3.624 ----- ----- -0.601 ----- ----- RESID 60 (H): -7.503 ----- ----- -0.144 ----- ----- RESID 62 (A): 0.161 ----- ----- -1.614 ----- ----- RESID 63 (V): 3.347 ----- ----- -0.920 ----- ----- RESID 64 (S): 0.528 ----- ----- -2.887 ----- ----- RESID 65 (I): 4.183 ----- ----- 0.820 ----- ----- RESID 69 (T): -5.884 ----- ----- -2.204 ----- ----- RESID 70 (L): 0.955 ----- ----- 0.071 ----- ----- RESID 71 (T): 3.010 ----- ----- -0.001 ----- ----- RESID 72 (L): 5.274 ----- ----- -1.250 ----- ----- RESID 73 (S): 3.116 ----- ----- 0.159 ----- ----- RESID 74 (L): -1.043 ----- ----- -1.230 ----- ----- RESID 75 (N): 3.265 ----- ----- 0.478 ----- ----- RESID 77 (R): -1.765 ----- ----- -1.081 ----- ----- RESID 78 (V): -1.486 ----- ----- 1.129 ----- ----- RESID 80 (K): -4.048 ----- ----- -0.644 ----- ----- RESID 81 (T): 1.969 ----- ----- 0.088 ----- ----- RESID 84 (I): -10.495 ----- ----- -0.549 ----- ----- RESID 85 (A): -6.880 ----- ----- -1.518 ----- ----- RESID 86 (V): -7.371 ----- ----- -3.411 ----- ----- RESID 88 (K): 3.031 ----- ----- 1.880 ----- ----- RESID 96 (G): -1.439 ----- ----- 0.286 ----- ----- RESID 97 (E): -0.324 ----- ----- -1.224 ----- ----- RESID 98 (F): 2.047 ----- ----- -2.156 ----- ----- RESID 99 (Y): -5.217 ----- ----- -1.729 ----- ----- RESID 100 (I): -2.748 ----- ----- -0.717 ----- ----- RESID 101 (I): -0.803 ----- ----- -1.691 ----- ----- RESID 104 (Q): -2.289 ----- ----- -0.519 ----- ----- RESID 105 (R): 3.034 ----- ----- 1.136 ----- ----- RESID 114 (Y): 1.539 ----- ----- 1.401 ----- ----- RESID 115 (W): -12.342 ----- ----- 1.041 ----- ----- RESID 116 (L): 2.468 ----- ----- -0.928 ----- ----- RESID 117 (S): -0.594 ----- ----- 2.196 ----- ----- RESID 118 (L): 0.040 ----- ----- -2.672 ----- ----- RESID 119 (S): -2.108 ----- ----- -0.100 ----- ----- RESID 120 (K): 0.427 ----- ----- -1.034 ----- ----- RESID 121 (Q): 6.412 ----- ----- 0.975 ----- ----- RESID 122 (H): -3.185 ----- ----- 3.038 ----- ----- RESID 123 (Y): -0.437 ----- ----- -1.632 ----- ----- RESID 124 (G): -1.881 ----- ----- 0.138 ----- ----- RESID 125 (I): -1.837 ----- ----- -0.895 ----- ----- RESID 126 (H): 1.628 ----- ----- -1.227 ----- ----- RESID 127 (G): -0.918 ----- ----- -0.813 ----- ----- RESID 128 (T): -3.334 ----- ----- -2.377 ----- ----- RESID 132 (A): -3.893 ----- ----- 0.184 ----- ----- RESID 134 (I): -3.010 ----- ----- -0.665 ----- ----- RESID 137 (A): -1.031 ----- ----- 0.350 ----- ----- RESID 138 (V): -6.008 ----- ----- -3.970 ----- ----- RESID 140 (K): -1.802 ----- ----- -0.206 ----- ----- RESID 143 (I): 3.508 ----- ----- -0.280 ----- ----- RESID 144 (R): 2.019 ----- ----- -0.579 ----- ----- RESID 145 (M): 4.346 ----- ----- -0.320 ----- ----- RESID 148 (K): -3.694 ----- ----- 1.133 ----- ----- RESID 149 (D): -1.422 ----- ----- 1.151 ----- ----- RESID 151 (I): 2.196 ----- ----- 2.685 ----- ----- RESID 152 (E): 1.059 ----- ----- 1.562 ----- ----- RESID 156 (I): -0.667 ----- ----- 1.281 ----- ----- RESID 159 (N): 4.455 ----- ----- -0.032 ----- ----- RESID 160 (G): 2.385 ----- ----- -1.447 ----- ----- RESID 161 (T): -3.120 ----- ----- 2.513 ----- ----- RESID 162 (R): 4.074 ----- ----- 1.197 ----- ----- RESID 164 (T): 2.870 ----- ----- -0.760 ----- ----- RESID 165 (I): 2.232 ----- ----- -0.788 ----- ----- DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 95 Average Difference: 0.584 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 1.489 ppm Count: 95 Average Difference: 0.206 +/- 1.483 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm