For BMRB entry 19817: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 106.676 17.154 RESID 91 (G): CA 45.000 45.000 44.898 0.102 RESID 91 (G): H 6.020 6.020 8.651 -2.631 RESID 92 (K): N 121.100 121.100 117.059 4.041 RESID 92 (K): HA 4.430 4.430 3.805 0.625 RESID 92 (K): CA 56.000 56.000 57.165 -1.165 RESID 92 (K): CB 33.800 33.800 30.428 3.372 RESID 92 (K): H 8.610 8.610 8.343 0.267 RESID 93 (S): N 117.190 117.190 114.374 2.816 RESID 93 (S): HA 4.470 4.470 4.658 -0.188 RESID 93 (S): CA 58.100 58.100 56.221 1.879 RESID 93 (S): CB 65.000 65.000 64.223 0.777 RESID 93 (S): H 8.760 8.760 7.889 0.871 RESID 94 (E): N 122.350 122.350 128.231 -5.881 RESID 94 (E): HA 4.000 4.000 4.081 -0.081 RESID 94 (E): CA 60.000 60.000 59.033 0.967 RESID 94 (E): CB 29.100 29.100 29.722 -0.622 RESID 94 (E): H 8.890 8.890 9.011 -0.121 RESID 95 (E): N 119.160 119.160 118.684 0.476 RESID 95 (E): HA 4.090 4.090 4.072 0.018 RESID 95 (E): CA 59.700 59.700 59.280 0.420 RESID 95 (E): CB 29.200 29.200 29.313 -0.113 RESID 95 (E): H 8.610 8.610 8.576 0.034 RESID 96 (E): N 120.300 120.300 120.376 -0.076 RESID 96 (E): HA 4.290 4.290 4.112 0.178 RESID 96 (E): CA 59.000 59.000 59.225 -0.225 RESID 96 (E): CB 30.200 30.200 29.398 0.802 RESID 96 (E): H 7.930 7.930 7.964 -0.034 RESID 97 (L): N 119.340 119.340 119.339 0.001 RESID 97 (L): HA 4.270 4.270 4.136 0.134 RESID 97 (L): CA 58.500 58.500 58.184 0.316 RESID 97 (L): CB 41.900 41.900 41.820 0.080 RESID 97 (L): H 8.520 8.520 7.480 1.040 RESID 98 (S): N 115.800 115.800 115.371 0.429 RESID 98 (S): HA 4.280 4.280 3.946 0.334 RESID 98 (S): CA 62.300 62.300 62.723 -0.423 RESID 98 (S): CB 62.500 62.500 62.935 -0.435 RESID 98 (S): H 8.700 8.700 7.999 0.701 RESID 99 (D): N 121.600 121.600 122.287 -0.687 RESID 99 (D): HA 4.700 4.700 4.541 0.159 RESID 99 (D): CA 58.500 58.500 56.739 1.761 RESID 99 (D): CB 41.400 41.400 40.946 0.454 RESID 99 (D): H 7.510 7.510 7.807 -0.297 RESID 100 (L): N 117.900 117.900 119.717 -1.817 RESID 100 (L): HA 4.150 4.150 4.094 0.056 RESID 100 (L): CA 58.300 58.300 57.634 0.666 RESID 100 (L): CB 41.600 41.600 41.992 -0.392 RESID 100 (L): H 8.170 8.170 8.352 -0.182 RESID 101 (F): N 120.490 120.490 118.912 1.578 RESID 101 (F): HA 4.270 4.270 2.531 1.739 RESID 101 (F): CA 62.200 62.200 60.966 1.234 RESID 101 (F): CB 39.200 39.200 38.560 0.640 RESID 101 (F): H 8.760 8.760 8.406 0.354 RESID 102 (R): N 115.520 115.520 118.667 -3.147 RESID 102 (R): HA 3.970 3.970 3.852 0.118 RESID 102 (R): CA 59.200 59.200 59.135 0.065 RESID 102 (R): CB 30.400 30.400 29.881 0.519 RESID 102 (R): H 7.470 7.470 7.760 -0.290 RESID 103 (M): N 114.150 114.150 116.528 -2.378 RESID 103 (M): HA 4.370 4.370 4.056 0.314 RESID 103 (M): CA 55.900 55.900 58.818 -2.918 RESID 103 (M): CB 34.300 34.300 32.504 1.796 RESID 103 (M): H 7.590 7.590 7.532 0.058 RESID 104 (F): N 115.060 115.060 117.848 -2.788 RESID 104 (F): HA 4.290 4.290 4.295 -0.005 RESID 104 (F): CA 59.400 59.400 60.309 -0.909 RESID 104 (F): CB 41.700 41.700 38.976 2.724 RESID 104 (F): H 7.380 7.380 7.262 0.118 RESID 105 (D): N 116.710 116.710 117.681 -0.971 RESID 105 (D): HA 4.420 4.420 4.591 -0.171 RESID 105 (D): CA 52.400 52.400 55.001 -2.601 RESID 105 (D): CB 39.000 39.000 41.915 -2.915 RESID 105 (D): H 7.270 7.270 7.352 -0.082 RESID 106 (K): N 124.270 124.270 124.063 0.207 RESID 106 (K): HA 4.030 4.030 4.421 -0.391 RESID 106 (K): C 113.428 113.428 177.802 -64.374 RESID 106 (K): CA 58.200 58.200 56.385 1.815 RESID 106 (K): CB 32.900 32.900 33.266 -0.366 RESID 106 (K): H 7.510 7.510 8.979 -1.469 RESID 107 (N): N 113.600 113.600 117.574 -3.974 RESID 107 (N): HA 4.730 4.730 4.714 0.016 RESID 107 (N): CA 51.700 51.700 52.302 -0.602 RESID 107 (N): CB 36.900 36.900 38.605 -1.706 RESID 107 (N): H 8.000 8.000 8.033 -0.033 RESID 108 (A): N 121.600 121.600 121.073 0.527 RESID 108 (A): HA 4.070 4.070 4.009 0.061 RESID 108 (A): CA 53.300 53.300 53.387 -0.087 RESID 108 (A): CB 17.100 17.100 16.543 0.557 RESID 108 (A): H 7.810 7.810 8.181 -0.371 RESID 109 (D): N 118.480 118.480 117.551 0.929 RESID 109 (D): HA 4.700 4.700 4.602 0.098 RESID 109 (D): CA 53.200 53.200 54.311 -1.111 RESID 109 (D): CB 41.000 41.000 41.358 -0.358 RESID 109 (D): H 8.520 8.520 8.061 0.459 RESID 110 (G): N 112.250 112.250 107.114 5.136 RESID 110 (G): CA 45.000 45.000 45.074 -0.074 RESID 110 (G): H 10.400 10.400 8.648 1.752 RESID 111 (Y): N 115.590 115.590 118.567 -2.977 RESID 111 (Y): HA 5.170 5.170 5.190 -0.020 RESID 111 (Y): CA 56.100 56.100 56.868 -0.768 RESID 111 (Y): CB 43.100 43.100 41.481 1.619 RESID 111 (Y): H 8.000 8.000 8.368 -0.368 RESID 112 (I): N 125.560 125.560 123.065 2.495 RESID 112 (I): HA 4.760 4.760 4.385 0.375 RESID 112 (I): CA 60.600 60.600 60.959 -0.359 RESID 112 (I): CB 39.000 39.000 38.982 0.018 RESID 112 (I): H 9.830 9.830 9.338 0.492 RESID 113 (D): N 128.350 128.350 126.635 1.715 RESID 113 (D): HA 4.960 4.960 5.047 -0.087 RESID 113 (D): CA 52.000 52.000 52.480 -0.480 RESID 113 (D): CB 42.200 42.200 43.816 -1.616 RESID 113 (D): H 9.030 9.030 8.612 0.418 RESID 114 (L): N 118.300 118.300 120.769 -2.469 RESID 114 (L): HA 3.980 3.980 4.016 -0.036 RESID 114 (L): CA 58.800 58.800 58.381 0.419 RESID 114 (L): CB 42.600 42.600 41.665 0.935 RESID 114 (L): H 8.530 8.530 8.262 0.268 RESID 115 (D): N 118.300 118.300 119.178 -0.878 RESID 115 (D): HA 4.370 4.370 4.354 0.016 RESID 115 (D): CA 58.000 58.000 58.023 -0.023 RESID 115 (D): CB 40.640 40.640 40.688 -0.048 RESID 115 (D): H 7.920 7.920 8.956 -1.036 RESID 116 (E): N 121.400 121.400 119.901 1.499 RESID 116 (E): HA 4.630 4.630 4.028 0.602 RESID 116 (E): CA 58.500 58.500 58.981 -0.481 RESID 116 (E): CB 29.400 29.400 29.507 -0.107 RESID 116 (E): H 8.670 8.670 7.492 1.178 RESID 117 (L): N 121.200 121.200 121.130 0.070 RESID 117 (L): HA 3.990 3.990 4.082 -0.092 RESID 117 (L): CA 58.460 58.460 57.753 0.707 RESID 117 (L): CB 42.050 42.050 42.158 -0.108 RESID 117 (L): H 8.670 8.670 8.184 0.486 RESID 118 (K): N 118.800 118.800 119.329 -0.529 RESID 118 (K): HA 3.820 3.820 3.877 -0.057 RESID 118 (K): CA 61.300 61.300 59.897 1.403 RESID 118 (K): CB 32.500 32.500 32.222 0.278 RESID 118 (K): H 8.610 8.610 7.802 0.808 RESID 119 (I): N 119.400 119.400 119.187 0.213 RESID 119 (I): HA 3.810 3.810 3.632 0.178 RESID 119 (I): CA 65.100 65.100 64.761 0.339 RESID 119 (I): CB 38.200 38.200 37.644 0.556 RESID 119 (I): H 8.180 8.180 7.648 0.532 RESID 120 (M): N 119.340 119.340 117.990 1.350 RESID 120 (M): HA 3.360 3.360 3.937 -0.577 RESID 120 (M): CA 57.100 57.100 59.446 -2.346 RESID 120 (M): CB 31.600 31.600 32.111 -0.510 RESID 120 (M): H 7.500 7.500 7.442 0.058 RESID 121 (L): N 117.920 117.920 119.224 -1.304 RESID 121 (L): HA 4.030 4.030 4.285 -0.255 RESID 121 (L): CA 57.600 57.600 56.236 1.364 RESID 121 (L): CB 41.700 41.700 40.287 1.413 RESID 121 (L): H 8.520 8.520 7.329 1.191 RESID 122 (Q): N 120.780 120.780 119.084 1.696 RESID 122 (Q): HA 4.110 4.110 3.926 0.184 RESID 122 (Q): CA 58.800 58.800 58.854 -0.054 RESID 122 (Q): CB 28.000 28.000 28.348 -0.348 RESID 122 (Q): H 8.810 8.810 8.491 0.319 RESID 123 (A): N 121.220 121.220 121.260 -0.040 RESID 123 (A): HA 4.300 4.300 4.123 0.177 RESID 123 (A): CA 53.600 53.600 54.747 -1.147 RESID 123 (A): CB 18.500 18.500 18.558 -0.058 RESID 123 (A): H 7.580 7.580 7.855 -0.275 RESID 124 (T): N 106.720 106.720 109.631 -2.911 RESID 124 (T): HA 4.050 4.050 4.224 -0.174 RESID 124 (T): CA 64.200 64.200 62.401 1.799 RESID 124 (T): CB 71.300 71.300 69.325 1.975 RESID 124 (T): H 7.490 7.490 7.537 -0.047 RESID 125 (G): N 108.350 108.350 110.421 -2.071 RESID 125 (G): CA 45.600 45.600 45.015 0.585 RESID 125 (G): H 7.680 7.680 7.919 -0.239 RESID 126 (E): N 120.100 120.100 119.918 0.182 RESID 126 (E): HA 4.280 4.280 4.650 -0.370 RESID 126 (E): CA 55.200 55.200 54.504 0.696 RESID 126 (E): CB 31.000 31.000 31.526 -0.526 RESID 126 (E): H 7.500 7.500 8.187 -0.687 RESID 127 (T): N 119.830 119.830 117.647 2.183 RESID 127 (T): HA 4.170 4.170 4.423 -0.253 RESID 127 (T): CA 63.700 63.700 62.172 1.528 RESID 127 (T): CB 68.800 68.800 69.365 -0.565 RESID 127 (T): H 8.650 8.650 8.363 0.287 RESID 128 (I): N 128.630 128.630 125.602 3.028 RESID 128 (I): HA 4.640 4.640 4.360 0.280 RESID 128 (I): CA 57.700 57.700 59.283 -1.583 RESID 128 (I): CB 38.200 38.200 39.833 -1.633 RESID 128 (I): H 8.370 8.370 8.374 -0.004 RESID 129 (T): N 119.830 119.830 120.725 -0.895 RESID 129 (T): HA 4.750 4.750 4.495 0.255 RESID 129 (T): CA 59.700 59.700 60.944 -1.244 RESID 129 (T): CB 72.300 72.300 70.297 2.003 RESID 129 (T): H 9.680 9.680 8.372 1.308 RESID 130 (E): N 119.760 119.760 122.846 -3.086 RESID 130 (E): HA 4.030 4.030 3.972 0.058 RESID 130 (E): CA 59.800 59.800 60.079 -0.279 RESID 130 (E): CB 29.100 29.100 29.105 -0.005 RESID 130 (E): H 8.920 8.920 9.002 -0.082 RESID 131 (D): N 117.750 117.750 116.892 0.858 RESID 131 (D): HA 4.380 4.380 4.369 0.011 RESID 131 (D): CA 57.300 57.300 57.589 -0.289 RESID 131 (D): CB 40.800 40.800 39.708 1.092 RESID 131 (D): H 7.830 7.830 8.756 -0.926 RESID 132 (D): N 119.880 119.880 121.033 -1.153 RESID 132 (D): HA 4.220 4.220 4.403 -0.183 RESID 132 (D): CA 58.200 58.200 57.197 1.002 RESID 132 (D): CB 42.100 42.100 40.892 1.208 RESID 132 (D): H 7.570 7.570 7.655 -0.085 RESID 133 (I): N 116.580 116.580 119.644 -3.064 RESID 133 (I): HA 3.340 3.340 3.741 -0.401 RESID 133 (I): CA 65.500 65.500 65.243 0.257 RESID 133 (I): CB 38.700 38.700 37.948 0.752 RESID 133 (I): H 7.180 7.180 7.374 -0.194 RESID 134 (E): N 117.740 117.740 120.804 -3.064 RESID 134 (E): HA 3.890 3.890 4.011 -0.121 RESID 134 (E): CA 59.600 59.600 59.930 -0.330 RESID 134 (E): CB 30.100 30.100 29.670 0.430 RESID 134 (E): H 8.150 8.150 8.210 -0.060 RESID 135 (E): N 116.300 116.300 119.302 -3.002 RESID 135 (E): HA 4.220 4.220 4.078 0.142 RESID 135 (E): CA 58.900 58.900 58.908 -0.008 RESID 135 (E): CB 29.300 29.300 29.276 0.024 RESID 135 (E): H 8.430 8.430 8.793 -0.363 RESID 136 (L): N 120.700 120.700 121.154 -0.454 RESID 136 (L): HA 4.260 4.260 4.114 0.146 RESID 136 (L): CA 57.400 57.400 57.850 -0.450 RESID 136 (L): CB 41.700 41.700 42.022 -0.322 RESID 136 (L): H 8.100 8.100 7.640 0.460 RESID 137 (M): N 117.930 117.930 117.495 0.435 RESID 137 (M): HA 4.290 4.290 4.282 0.008 RESID 137 (M): CA 57.700 57.700 59.632 -1.931 RESID 137 (M): CB 30.600 30.600 32.346 -1.746 RESID 137 (M): H 8.180 8.180 7.826 0.354 RESID 138 (K): N 117.370 117.370 118.568 -1.198 RESID 138 (K): HA 4.070 4.070 3.990 0.080 RESID 138 (K): CA 59.000 59.000 58.922 0.078 RESID 138 (K): CB 32.600 32.600 32.035 0.565 RESID 138 (K): H 8.060 8.060 7.960 0.100 RESID 139 (D): N 117.330 117.330 117.225 0.105 RESID 139 (D): HA 4.380 4.380 4.379 0.001 RESID 139 (D): CA 56.700 56.700 56.285 0.415 RESID 139 (D): CB 43.200 43.200 41.048 2.152 RESID 139 (D): H 7.650 7.650 7.725 -0.075 RESID 140 (G): N 101.850 101.850 104.018 -2.168 RESID 140 (G): CA 46.200 46.200 43.578 2.623 RESID 140 (G): H 7.850 7.850 6.961 0.889 RESID 141 (D): N 120.420 120.420 122.915 -2.495 RESID 141 (D): HA 4.570 4.570 4.653 -0.083 RESID 141 (D): CA 53.200 53.200 54.180 -0.980 RESID 141 (D): CB 39.500 39.500 40.805 -1.305 RESID 141 (D): H 8.500 8.500 8.265 0.235 RESID 142 (K): N 125.890 125.890 126.431 -0.541 RESID 142 (K): HA 4.150 4.150 4.002 0.148 RESID 142 (K): CA 57.900 57.900 58.594 -0.694 RESID 142 (K): CB 33.000 33.000 32.142 0.858 RESID 142 (K): H 7.740 7.740 8.224 -0.484 RESID 143 (N): N 113.610 113.610 115.648 -2.038 RESID 143 (N): HA 4.800 4.800 4.626 0.174 RESID 143 (N): CA 51.700 51.700 53.995 -2.295 RESID 143 (N): CB 37.200 37.200 39.234 -2.034 RESID 143 (N): H 8.120 8.120 7.947 0.173 RESID 144 (N): N 115.900 115.900 115.628 0.272 RESID 144 (N): HA 4.500 4.500 4.507 -0.007 RESID 144 (N): CA 55.100 55.100 54.301 0.799 RESID 144 (N): CB 37.800 37.800 37.322 0.478 RESID 144 (N): H 7.720 7.720 8.521 -0.801 RESID 145 (D): N 118.570 118.570 117.239 1.331 RESID 145 (D): HA 4.710 4.710 4.711 -0.001 RESID 145 (D): CA 53.000 53.000 53.826 -0.826 RESID 145 (D): CB 41.000 41.000 40.706 0.294 RESID 145 (D): H 8.680 8.680 8.353 0.327 RESID 146 (G): N 112.940 112.940 107.150 5.790 RESID 146 (G): CA 45.700 45.700 45.496 0.204 RESID 146 (G): H 10.320 10.320 8.728 1.592 RESID 147 (R): N 115.440 115.440 116.664 -1.224 RESID 147 (R): HA 4.910 4.910 5.426 -0.516 RESID 147 (R): CA 54.000 54.000 54.321 -0.321 RESID 147 (R): CB 34.400 34.400 33.568 0.832 RESID 147 (R): H 7.690 7.690 8.551 -0.861 RESID 148 (I): N 126.090 126.090 122.957 3.133 RESID 148 (I): HA 5.050 5.050 5.020 0.030 RESID 148 (I): CA 60.600 60.600 58.257 2.344 RESID 148 (I): CB 40.000 40.000 37.685 2.315 RESID 148 (I): H 9.430 9.430 9.203 0.227 RESID 149 (D): N 129.170 129.170 128.641 0.529 RESID 149 (D): HA 5.160 5.160 5.048 0.112 RESID 149 (D): CA 52.500 52.500 53.664 -1.164 RESID 149 (D): CB 41.900 41.900 43.768 -1.868 RESID 149 (D): H 9.390 9.390 9.427 -0.037 RESID 150 (Y): N 118.600 118.600 122.936 -4.336 RESID 150 (Y): HA 3.380 3.380 2.383 0.997 RESID 150 (Y): CA 62.200 62.200 61.828 0.372 RESID 150 (Y): CB 38.200 38.200 38.124 0.076 RESID 150 (Y): H 8.420 8.420 8.750 -0.330 RESID 151 (D): N 118.060 118.060 117.585 0.475 RESID 151 (D): HA 4.080 4.080 4.250 -0.170 RESID 151 (D): CA 57.900 57.900 57.604 0.296 RESID 151 (D): CB 40.600 40.600 40.128 0.472 RESID 151 (D): H 7.740 7.740 8.626 -0.886 RESID 152 (E): N 120.480 120.480 120.226 0.254 RESID 152 (E): HA 4.030 4.030 4.072 -0.042 RESID 152 (E): CA 58.700 58.700 59.123 -0.423 RESID 152 (E): CB 29.700 29.700 29.803 -0.103 RESID 152 (E): H 8.880 8.880 8.003 0.877 RESID 153 (F): N 124.990 124.990 120.775 4.215 RESID 153 (F): HA 4.000 4.000 4.260 -0.260 RESID 153 (F): CA 61.800 61.800 61.515 0.285 RESID 153 (F): CB 39.800 39.800 39.398 0.402 RESID 153 (F): H 9.280 9.280 8.563 0.717 RESID 154 (L): N 117.780 117.780 118.257 -0.477 RESID 154 (L): HA 3.650 3.650 3.892 -0.242 RESID 154 (L): CA 58.200 58.200 57.911 0.289 RESID 154 (L): CB 41.400 41.400 40.945 0.455 RESID 154 (L): H 7.880 7.880 8.166 -0.286 RESID 155 (E): N 116.556 116.556 119.270 -2.714 RESID 155 (E): HA 4.050 4.050 4.049 0.001 RESID 155 (E): CA 58.900 58.900 58.755 0.145 RESID 155 (E): CB 29.500 29.500 28.646 0.854 RESID 155 (E): H 6.910 6.910 7.732 -0.822 RESID 156 (F): N 121.800 121.800 118.766 3.034 RESID 156 (F): HA 4.120 4.120 4.086 0.034 RESID 156 (F): CA 58.600 58.600 61.074 -2.474 RESID 156 (F): CB 40.900 40.900 39.123 1.777 RESID 156 (F): H 8.610 8.610 7.661 0.949 RESID 157 (M): N 111.800 111.800 113.135 -1.335 RESID 157 (M): HA 4.360 4.360 4.721 -0.361 RESID 157 (M): CA 53.300 53.300 54.118 -0.819 RESID 157 (M): CB 32.500 32.500 31.667 0.833 RESID 157 (M): H 7.490 7.490 7.913 -0.423 RESID 158 (K): N 121.970 121.970 121.431 0.539 RESID 158 (K): HA 3.950 3.950 3.906 0.044 RESID 158 (K): CA 59.300 59.300 60.220 -0.920 RESID 158 (K): CB 32.400 32.400 32.541 -0.141 RESID 158 (K): H 7.110 7.110 7.789 -0.679 RESID 159 (D): N 116.800 116.800 117.358 -0.558 RESID 159 (D): HA 4.440 4.440 4.569 -0.129 RESID 159 (D): CA 54.900 54.900 55.844 -0.944 RESID 159 (D): CB 40.400 40.400 41.000 -0.600 RESID 159 (D): H 8.470 8.470 8.385 0.085 RESID 160 (V): N 119.800 119.800 117.125 2.675 RESID 160 (V): HA 3.790 3.790 3.712 0.078 RESID 160 (V): CA 63.300 63.300 63.342 -0.042 RESID 160 (V): CB 32.100 32.100 30.076 2.024 RESID 160 (V): H 7.270 7.270 8.205 -0.935 N HA C CA CB H RESID 92 (K): 4.041 0.625 ----- -1.165 3.372 0.267 RESID 93 (S): 2.816 -0.188 ----- 1.879 0.777 0.871 RESID 94 (E): -5.881 -0.081 ----- 0.967 -0.622 -0.121 RESID 95 (E): 0.476 0.018 ----- 0.420 -0.113 0.034 RESID 96 (E): -0.076 0.178 ----- -0.225 0.802 -0.034 RESID 97 (L): 0.001 0.134 ----- 0.316 0.080 1.040 RESID 98 (S): 0.429 0.334 ----- -0.423 -0.435 0.701 RESID 99 (D): -0.687 0.159 ----- 1.761 0.454 -0.297 RESID 100 (L): -1.817 0.056 ----- 0.666 -0.392 -0.182 RESID 101 (F): 1.578 1.739 ----- 1.234 0.640 0.354 RESID 102 (R): -3.147 0.118 ----- 0.065 0.519 -0.290 RESID 103 (M): -2.378 0.314 ----- -2.918 1.796 0.058 RESID 104 (F): -2.788 -0.005 ----- -0.909 2.724 0.118 RESID 105 (D): -0.971 -0.171 ----- -2.601 -2.915 -0.082 RESID 106 (K): 0.207 -0.391 -64.374 1.815 -0.366 -1.469 RESID 107 (N): -3.974 0.016 ----- -0.602 -1.706 -0.033 RESID 108 (A): 0.527 0.061 ----- -0.087 0.557 -0.371 RESID 109 (D): 0.929 0.098 ----- -1.111 -0.358 0.459 RESID 110 (G): 5.136 ----- ----- -0.074 ----- 1.752 RESID 111 (Y): -2.977 -0.020 ----- -0.768 1.619 -0.368 RESID 112 (I): 2.495 0.375 ----- -0.359 0.018 0.492 RESID 113 (D): 1.715 -0.087 ----- -0.480 -1.616 0.418 RESID 114 (L): -2.469 -0.036 ----- 0.419 0.935 0.268 RESID 115 (D): -0.878 0.016 ----- -0.023 -0.048 -1.036 RESID 116 (E): 1.499 0.602 ----- -0.481 -0.107 1.178 RESID 117 (L): 0.070 -0.092 ----- 0.707 -0.108 0.486 RESID 118 (K): -0.529 -0.057 ----- 1.403 0.278 0.808 RESID 119 (I): 0.213 0.178 ----- 0.339 0.556 0.532 RESID 120 (M): 1.350 -0.577 ----- -2.346 -0.510 0.058 RESID 121 (L): -1.304 -0.255 ----- 1.364 1.413 1.191 RESID 122 (Q): 1.696 0.184 ----- -0.054 -0.348 0.319 RESID 123 (A): -0.040 0.177 ----- -1.147 -0.058 -0.275 RESID 124 (T): -2.911 -0.174 ----- 1.799 1.975 -0.047 RESID 125 (G): -2.071 ----- ----- 0.585 ----- -0.239 RESID 126 (E): 0.182 -0.370 ----- 0.696 -0.526 -0.687 RESID 127 (T): 2.183 -0.253 ----- 1.528 -0.565 0.287 RESID 128 (I): 3.028 0.280 ----- -1.583 -1.633 -0.004 RESID 129 (T): -0.895 0.255 ----- -1.244 2.003 1.308 RESID 130 (E): -3.086 0.058 ----- -0.279 -0.005 -0.082 RESID 131 (D): 0.858 0.011 ----- -0.289 1.092 -0.926 RESID 132 (D): -1.153 -0.183 ----- 1.002 1.208 -0.085 RESID 133 (I): -3.064 -0.401 ----- 0.257 0.752 -0.194 RESID 134 (E): -3.064 -0.121 ----- -0.330 0.430 -0.060 RESID 135 (E): -3.002 0.142 ----- -0.008 0.024 -0.363 RESID 136 (L): -0.454 0.146 ----- -0.450 -0.322 0.460 RESID 137 (M): 0.435 0.008 ----- -1.931 -1.746 0.354 RESID 138 (K): -1.198 0.080 ----- 0.078 0.565 0.100 RESID 139 (D): 0.105 0.001 ----- 0.415 2.152 -0.075 RESID 140 (G): -2.168 ----- ----- 2.623 ----- 0.889 RESID 141 (D): -2.495 -0.083 ----- -0.980 -1.305 0.235 RESID 142 (K): -0.541 0.148 ----- -0.694 0.858 -0.484 RESID 143 (N): -2.038 0.174 ----- -2.295 -2.034 0.173 RESID 144 (N): 0.272 -0.007 ----- 0.799 0.478 -0.801 RESID 145 (D): 1.331 -0.001 ----- -0.826 0.294 0.327 RESID 146 (G): 5.790 ----- ----- 0.204 ----- 1.592 RESID 147 (R): -1.224 -0.516 ----- -0.321 0.832 -0.861 RESID 148 (I): 3.133 0.030 ----- 2.344 2.315 0.227 RESID 149 (D): 0.529 0.112 ----- -1.164 -1.868 -0.037 RESID 150 (Y): -4.336 0.997 ----- 0.372 0.076 -0.330 RESID 151 (D): 0.475 -0.170 ----- 0.296 0.472 -0.886 RESID 152 (E): 0.254 -0.042 ----- -0.423 -0.103 0.877 RESID 153 (F): 4.215 -0.260 ----- 0.285 0.402 0.717 RESID 154 (L): -0.477 -0.242 ----- 0.289 0.455 -0.286 RESID 155 (E): -2.714 0.001 ----- 0.145 0.854 -0.822 RESID 156 (F): 3.034 0.034 ----- -2.474 1.777 0.949 RESID 157 (M): -1.335 -0.361 ----- -0.819 0.833 -0.423 RESID 158 (K): 0.539 0.044 ----- -0.920 -0.141 -0.679 RESID 159 (D): -0.558 -0.129 ----- -0.944 -0.600 0.085 RESID 160 (V): 2.675 0.078 ----- -0.042 2.024 -0.935 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 70 Average Difference: -0.038 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 75 Average Difference: -0.012 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 64.374 ppm Count: 1 Average Difference: 64.374 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 70 Average Difference: 0.095 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 65 Average Difference: -0.275 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 70 Average Difference: -0.050 +/- 0.714 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.849 12.981 RESID 91 (G): CA 45.000 45.000 45.024 -0.024 RESID 91 (G): H 6.020 6.020 9.072 -3.052 RESID 92 (K): N 121.100 121.100 117.650 3.450 RESID 92 (K): HA 4.430 4.430 3.760 0.670 RESID 92 (K): CA 56.000 56.000 57.511 -1.511 RESID 92 (K): CB 33.800 33.800 30.336 3.464 RESID 92 (K): H 8.610 8.610 8.514 0.096 RESID 93 (S): N 117.190 117.190 114.823 2.367 RESID 93 (S): HA 4.470 4.470 4.660 -0.190 RESID 93 (S): CA 58.100 58.100 57.020 1.081 RESID 93 (S): CB 65.000 65.000 66.102 -1.102 RESID 93 (S): H 8.760 8.760 8.998 -0.238 RESID 94 (E): N 122.350 122.350 124.550 -2.200 RESID 94 (E): HA 4.000 4.000 4.025 -0.025 RESID 94 (E): CA 60.000 60.000 60.035 -0.035 RESID 94 (E): CB 29.100 29.100 29.355 -0.255 RESID 94 (E): H 8.890 8.890 9.146 -0.256 RESID 95 (E): N 119.160 119.160 118.507 0.653 RESID 95 (E): HA 4.090 4.090 4.086 0.004 RESID 95 (E): CA 59.700 59.700 59.072 0.628 RESID 95 (E): CB 29.200 29.200 28.904 0.296 RESID 95 (E): H 8.610 8.610 9.010 -0.400 RESID 96 (E): N 120.300 120.300 120.181 0.119 RESID 96 (E): HA 4.290 4.290 4.156 0.134 RESID 96 (E): CA 59.000 59.000 58.866 0.134 RESID 96 (E): CB 30.200 30.200 29.365 0.835 RESID 96 (E): H 7.930 7.930 7.853 0.077 RESID 97 (L): N 119.340 119.340 119.598 -0.258 RESID 97 (L): HA 4.270 4.270 4.299 -0.029 RESID 97 (L): CA 58.500 58.500 57.691 0.809 RESID 97 (L): CB 41.900 41.900 42.046 -0.146 RESID 97 (L): H 8.520 8.520 7.647 0.873 RESID 98 (S): N 115.800 115.800 115.079 0.721 RESID 98 (S): HA 4.280 4.280 4.475 -0.195 RESID 98 (S): CA 62.300 62.300 61.926 0.374 RESID 98 (S): CB 62.500 62.500 62.458 0.042 RESID 98 (S): H 8.700 8.700 8.316 0.384 RESID 99 (D): N 121.600 121.600 122.832 -1.232 RESID 99 (D): HA 4.700 4.700 4.456 0.244 RESID 99 (D): CA 58.500 58.500 57.401 1.099 RESID 99 (D): CB 41.400 41.400 41.045 0.355 RESID 99 (D): H 7.510 7.510 7.837 -0.327 RESID 100 (L): N 117.900 117.900 119.814 -1.914 RESID 100 (L): HA 4.150 4.150 4.104 0.046 RESID 100 (L): CA 58.300 58.300 57.559 0.741 RESID 100 (L): CB 41.600 41.600 42.171 -0.571 RESID 100 (L): H 8.170 8.170 7.692 0.478 RESID 101 (F): N 120.490 120.490 120.762 -0.272 RESID 101 (F): HA 4.270 4.270 2.774 1.496 RESID 101 (F): CA 62.200 62.200 61.321 0.879 RESID 101 (F): CB 39.200 39.200 38.371 0.829 RESID 101 (F): H 8.760 8.760 8.465 0.295 RESID 102 (R): N 115.520 115.520 118.014 -2.494 RESID 102 (R): HA 3.970 3.970 3.953 0.017 RESID 102 (R): CA 59.200 59.200 59.617 -0.417 RESID 102 (R): CB 30.400 30.400 29.969 0.431 RESID 102 (R): H 7.470 7.470 8.521 -1.051 RESID 103 (M): N 114.150 114.150 116.380 -2.230 RESID 103 (M): HA 4.370 4.370 4.107 0.263 RESID 103 (M): CA 55.900 55.900 57.080 -1.180 RESID 103 (M): CB 34.300 34.300 31.588 2.712 RESID 103 (M): H 7.590 7.590 7.370 0.220 RESID 104 (F): N 115.060 115.060 119.025 -3.965 RESID 104 (F): HA 4.290 4.290 4.409 -0.119 RESID 104 (F): CA 59.400 59.400 59.823 -0.423 RESID 104 (F): CB 41.700 41.700 38.921 2.779 RESID 104 (F): H 7.380 7.380 7.347 0.033 RESID 105 (D): N 116.710 116.710 119.204 -2.494 RESID 105 (D): HA 4.420 4.420 4.592 -0.172 RESID 105 (D): CA 52.400 52.400 55.465 -3.064 RESID 105 (D): CB 39.000 39.000 42.068 -3.068 RESID 105 (D): H 7.270 7.270 7.915 -0.645 RESID 106 (K): N 124.270 124.270 122.725 1.545 RESID 106 (K): HA 4.030 4.030 4.387 -0.357 RESID 106 (K): C 113.428 113.428 177.904 -64.476 RESID 106 (K): CA 58.200 58.200 56.545 1.655 RESID 106 (K): CB 32.900 32.900 33.840 -0.940 RESID 106 (K): H 7.510 7.510 9.120 -1.610 RESID 107 (N): N 113.600 113.600 116.909 -3.309 RESID 107 (N): HA 4.730 4.730 4.877 -0.147 RESID 107 (N): CA 51.700 51.700 53.243 -1.543 RESID 107 (N): CB 36.900 36.900 39.128 -2.228 RESID 107 (N): H 8.000 8.000 7.931 0.069 RESID 108 (A): N 121.600 121.600 121.495 0.105 RESID 108 (A): HA 4.070 4.070 4.108 -0.038 RESID 108 (A): CA 53.300 53.300 53.347 -0.047 RESID 108 (A): CB 17.100 17.100 16.604 0.496 RESID 108 (A): H 7.810 7.810 8.259 -0.449 RESID 109 (D): N 118.480 118.480 117.241 1.239 RESID 109 (D): HA 4.700 4.700 4.703 -0.003 RESID 109 (D): CA 53.200 53.200 53.746 -0.546 RESID 109 (D): CB 41.000 41.000 41.218 -0.218 RESID 109 (D): H 8.520 8.520 8.271 0.249 RESID 110 (G): N 112.250 112.250 106.530 5.720 RESID 110 (G): CA 45.000 45.000 45.241 -0.241 RESID 110 (G): H 10.400 10.400 8.540 1.860 RESID 111 (Y): N 115.590 115.590 118.922 -3.332 RESID 111 (Y): HA 5.170 5.170 5.267 -0.097 RESID 111 (Y): CA 56.100 56.100 57.034 -0.934 RESID 111 (Y): CB 43.100 43.100 41.456 1.644 RESID 111 (Y): H 8.000 8.000 8.578 -0.578 RESID 112 (I): N 125.560 125.560 124.664 0.896 RESID 112 (I): HA 4.760 4.760 4.061 0.699 RESID 112 (I): CA 60.600 60.600 61.047 -0.448 RESID 112 (I): CB 39.000 39.000 37.798 1.202 RESID 112 (I): H 9.830 9.830 9.189 0.641 RESID 113 (D): N 128.350 128.350 126.820 1.530 RESID 113 (D): HA 4.960 4.960 4.924 0.036 RESID 113 (D): CA 52.000 52.000 53.891 -1.891 RESID 113 (D): CB 42.200 42.200 43.672 -1.472 RESID 113 (D): H 9.030 9.030 8.217 0.813 RESID 114 (L): N 118.300 118.300 124.017 -5.717 RESID 114 (L): HA 3.980 3.980 4.006 -0.026 RESID 114 (L): CA 58.800 58.800 59.004 -0.204 RESID 114 (L): CB 42.600 42.600 42.380 0.220 RESID 114 (L): H 8.530 8.530 8.928 -0.398 RESID 115 (D): N 118.300 118.300 116.860 1.440 RESID 115 (D): HA 4.370 4.370 4.302 0.068 RESID 115 (D): CA 58.000 58.000 58.394 -0.394 RESID 115 (D): CB 40.640 40.640 40.642 -0.002 RESID 115 (D): H 7.920 7.920 8.838 -0.918 RESID 116 (E): N 121.400 121.400 119.710 1.690 RESID 116 (E): HA 4.630 4.630 4.037 0.593 RESID 116 (E): CA 58.500 58.500 58.929 -0.429 RESID 116 (E): CB 29.400 29.400 29.473 -0.073 RESID 116 (E): H 8.670 8.670 7.557 1.113 RESID 117 (L): N 121.200 121.200 121.027 0.173 RESID 117 (L): HA 3.990 3.990 4.100 -0.110 RESID 117 (L): CA 58.460 58.460 57.504 0.956 RESID 117 (L): CB 42.050 42.050 42.142 -0.092 RESID 117 (L): H 8.670 8.670 8.379 0.291 RESID 118 (K): N 118.800 118.800 118.797 0.003 RESID 118 (K): HA 3.820 3.820 3.896 -0.076 RESID 118 (K): CA 61.300 61.300 59.964 1.336 RESID 118 (K): CB 32.500 32.500 31.965 0.535 RESID 118 (K): H 8.610 8.610 7.896 0.714 RESID 119 (I): N 119.400 119.400 119.059 0.341 RESID 119 (I): HA 3.810 3.810 3.756 0.054 RESID 119 (I): CA 65.100 65.100 63.999 1.101 RESID 119 (I): CB 38.200 38.200 36.903 1.297 RESID 119 (I): H 8.180 8.180 7.405 0.775 RESID 120 (M): N 119.340 119.340 117.722 1.618 RESID 120 (M): HA 3.360 3.360 3.970 -0.610 RESID 120 (M): CA 57.100 57.100 59.234 -2.134 RESID 120 (M): CB 31.600 31.600 32.206 -0.606 RESID 120 (M): H 7.500 7.500 7.287 0.213 RESID 121 (L): N 117.920 117.920 120.069 -2.149 RESID 121 (L): HA 4.030 4.030 4.229 -0.199 RESID 121 (L): CA 57.600 57.600 57.380 0.220 RESID 121 (L): CB 41.700 41.700 40.661 1.039 RESID 121 (L): H 8.520 8.520 7.715 0.805 RESID 122 (Q): N 120.780 120.780 118.416 2.364 RESID 122 (Q): HA 4.110 4.110 3.957 0.153 RESID 122 (Q): CA 58.800 58.800 58.254 0.546 RESID 122 (Q): CB 28.000 28.000 27.753 0.247 RESID 122 (Q): H 8.810 8.810 8.145 0.665 RESID 123 (A): N 121.220 121.220 121.108 0.112 RESID 123 (A): HA 4.300 4.300 4.128 0.172 RESID 123 (A): CA 53.600 53.600 55.059 -1.459 RESID 123 (A): CB 18.500 18.500 18.369 0.131 RESID 123 (A): H 7.580 7.580 7.504 0.076 RESID 124 (T): N 106.720 106.720 110.325 -3.605 RESID 124 (T): HA 4.050 4.050 4.121 -0.071 RESID 124 (T): CA 64.200 64.200 63.164 1.036 RESID 124 (T): CB 71.300 71.300 69.262 2.038 RESID 124 (T): H 7.490 7.490 7.532 -0.042 RESID 125 (G): N 108.350 108.350 110.655 -2.305 RESID 125 (G): CA 45.600 45.600 44.774 0.826 RESID 125 (G): H 7.680 7.680 7.638 0.042 RESID 126 (E): N 120.100 120.100 122.016 -1.916 RESID 126 (E): HA 4.280 4.280 4.319 -0.039 RESID 126 (E): CA 55.200 55.200 56.415 -1.215 RESID 126 (E): CB 31.000 31.000 30.160 0.840 RESID 126 (E): H 7.500 7.500 8.382 -0.882 RESID 127 (T): N 119.830 119.830 118.705 1.125 RESID 127 (T): HA 4.170 4.170 4.369 -0.199 RESID 127 (T): CA 63.700 63.700 62.622 1.078 RESID 127 (T): CB 68.800 68.800 68.992 -0.191 RESID 127 (T): H 8.650 8.650 8.366 0.284 RESID 128 (I): N 128.630 128.630 126.199 2.431 RESID 128 (I): HA 4.640 4.640 4.397 0.243 RESID 128 (I): CA 57.700 57.700 59.464 -1.764 RESID 128 (I): CB 38.200 38.200 40.200 -2.000 RESID 128 (I): H 8.370 8.370 8.312 0.058 RESID 129 (T): N 119.830 119.830 114.715 5.115 RESID 129 (T): HA 4.750 4.750 4.506 0.244 RESID 129 (T): CA 59.700 59.700 60.598 -0.898 RESID 129 (T): CB 72.300 72.300 70.858 1.442 RESID 129 (T): H 9.680 9.680 8.256 1.424 RESID 130 (E): N 119.760 119.760 120.689 -0.929 RESID 130 (E): HA 4.030 4.030 3.926 0.104 RESID 130 (E): CA 59.800 59.800 59.376 0.424 RESID 130 (E): CB 29.100 29.100 28.702 0.398 RESID 130 (E): H 8.920 8.920 8.901 0.019 RESID 131 (D): N 117.750 117.750 120.601 -2.851 RESID 131 (D): HA 4.380 4.380 4.301 0.079 RESID 131 (D): CA 57.300 57.300 58.075 -0.775 RESID 131 (D): CB 40.800 40.800 40.383 0.417 RESID 131 (D): H 7.830 7.830 8.129 -0.299 RESID 132 (D): N 119.880 119.880 120.113 -0.233 RESID 132 (D): HA 4.220 4.220 4.459 -0.239 RESID 132 (D): CA 58.200 58.200 56.977 1.223 RESID 132 (D): CB 42.100 42.100 40.986 1.114 RESID 132 (D): H 7.570 7.570 7.601 -0.031 RESID 133 (I): N 116.580 116.580 120.214 -3.634 RESID 133 (I): HA 3.340 3.340 3.600 -0.260 RESID 133 (I): CA 65.500 65.500 65.275 0.225 RESID 133 (I): CB 38.700 38.700 37.889 0.811 RESID 133 (I): H 7.180 7.180 7.349 -0.169 RESID 134 (E): N 117.740 117.740 119.693 -1.953 RESID 134 (E): HA 3.890 3.890 3.910 -0.020 RESID 134 (E): CA 59.600 59.600 60.040 -0.440 RESID 134 (E): CB 30.100 30.100 29.522 0.578 RESID 134 (E): H 8.150 8.150 8.824 -0.674 RESID 135 (E): N 116.300 116.300 119.620 -3.320 RESID 135 (E): HA 4.220 4.220 4.050 0.170 RESID 135 (E): CA 58.900 58.900 58.844 0.056 RESID 135 (E): CB 29.300 29.300 28.892 0.408 RESID 135 (E): H 8.430 8.430 7.650 0.780 RESID 136 (L): N 120.700 120.700 121.102 -0.402 RESID 136 (L): HA 4.260 4.260 4.138 0.122 RESID 136 (L): CA 57.400 57.400 57.917 -0.517 RESID 136 (L): CB 41.700 41.700 41.584 0.116 RESID 136 (L): H 8.100 8.100 7.585 0.515 RESID 137 (M): N 117.930 117.930 117.888 0.042 RESID 137 (M): HA 4.290 4.290 4.120 0.170 RESID 137 (M): CA 57.700 57.700 59.679 -1.979 RESID 137 (M): CB 30.600 30.600 32.398 -1.798 RESID 137 (M): H 8.180 8.180 8.365 -0.185 RESID 138 (K): N 117.370 117.370 119.331 -1.961 RESID 138 (K): HA 4.070 4.070 3.957 0.113 RESID 138 (K): CA 59.000 59.000 59.730 -0.730 RESID 138 (K): CB 32.600 32.600 32.046 0.554 RESID 138 (K): H 8.060 8.060 8.508 -0.448 RESID 139 (D): N 117.330 117.330 118.015 -0.685 RESID 139 (D): HA 4.380 4.380 4.382 -0.002 RESID 139 (D): CA 56.700 56.700 57.068 -0.368 RESID 139 (D): CB 43.200 43.200 40.727 2.473 RESID 139 (D): H 7.650 7.650 7.709 -0.059 RESID 140 (G): N 101.850 101.850 106.089 -4.239 RESID 140 (G): CA 46.200 46.200 45.054 1.146 RESID 140 (G): H 7.850 7.850 7.285 0.565 RESID 141 (D): N 120.420 120.420 122.732 -2.312 RESID 141 (D): HA 4.570 4.570 4.967 -0.397 RESID 141 (D): CA 53.200 53.200 53.346 -0.146 RESID 141 (D): CB 39.500 39.500 39.469 0.031 RESID 141 (D): H 8.500 8.500 8.699 -0.199 RESID 142 (K): N 125.890 125.890 121.843 4.047 RESID 142 (K): HA 4.150 4.150 4.019 0.131 RESID 142 (K): CA 57.900 57.900 58.212 -0.312 RESID 142 (K): CB 33.000 33.000 31.765 1.235 RESID 142 (K): H 7.740 7.740 8.388 -0.648 RESID 143 (N): N 113.610 113.610 116.039 -2.429 RESID 143 (N): HA 4.800 4.800 4.536 0.264 RESID 143 (N): CA 51.700 51.700 53.937 -2.237 RESID 143 (N): CB 37.200 37.200 38.758 -1.558 RESID 143 (N): H 8.120 8.120 8.021 0.099 RESID 144 (N): N 115.900 115.900 115.412 0.488 RESID 144 (N): HA 4.500 4.500 4.589 -0.089 RESID 144 (N): CA 55.100 55.100 54.325 0.775 RESID 144 (N): CB 37.800 37.800 37.212 0.588 RESID 144 (N): H 7.720 7.720 8.246 -0.526 RESID 145 (D): N 118.570 118.570 117.447 1.123 RESID 145 (D): HA 4.710 4.710 4.741 -0.031 RESID 145 (D): CA 53.000 53.000 53.363 -0.363 RESID 145 (D): CB 41.000 41.000 40.570 0.430 RESID 145 (D): H 8.680 8.680 8.587 0.093 RESID 146 (G): N 112.940 112.940 108.979 3.961 RESID 146 (G): CA 45.700 45.700 45.671 0.029 RESID 146 (G): H 10.320 10.320 8.688 1.632 RESID 147 (R): N 115.440 115.440 118.402 -2.962 RESID 147 (R): HA 4.910 4.910 4.704 0.206 RESID 147 (R): CA 54.000 54.000 54.456 -0.456 RESID 147 (R): CB 34.400 34.400 33.303 1.097 RESID 147 (R): H 7.690 7.690 8.318 -0.628 RESID 148 (I): N 126.090 126.090 124.867 1.223 RESID 148 (I): HA 5.050 5.050 4.723 0.327 RESID 148 (I): CA 60.600 60.600 58.955 1.645 RESID 148 (I): CB 40.000 40.000 36.761 3.239 RESID 148 (I): H 9.430 9.430 9.057 0.373 RESID 149 (D): N 129.170 129.170 128.961 0.209 RESID 149 (D): HA 5.160 5.160 4.990 0.170 RESID 149 (D): CA 52.500 52.500 54.277 -1.777 RESID 149 (D): CB 41.900 41.900 43.204 -1.304 RESID 149 (D): H 9.390 9.390 9.454 -0.064 RESID 150 (Y): N 118.600 118.600 122.374 -3.774 RESID 150 (Y): HA 3.380 3.380 3.922 -0.542 RESID 150 (Y): CA 62.200 62.200 62.934 -0.734 RESID 150 (Y): CB 38.200 38.200 38.054 0.146 RESID 150 (Y): H 8.420 8.420 8.902 -0.482 RESID 151 (D): N 118.060 118.060 118.427 -0.367 RESID 151 (D): HA 4.080 4.080 4.395 -0.315 RESID 151 (D): CA 57.900 57.900 58.726 -0.826 RESID 151 (D): CB 40.600 40.600 39.882 0.718 RESID 151 (D): H 7.740 7.740 8.920 -1.180 RESID 152 (E): N 120.480 120.480 120.265 0.215 RESID 152 (E): HA 4.030 4.030 4.080 -0.050 RESID 152 (E): CA 58.700 58.700 59.344 -0.645 RESID 152 (E): CB 29.700 29.700 29.517 0.183 RESID 152 (E): H 8.880 8.880 8.494 0.386 RESID 153 (F): N 124.990 124.990 121.217 3.773 RESID 153 (F): HA 4.000 4.000 4.488 -0.488 RESID 153 (F): CA 61.800 61.800 61.707 0.093 RESID 153 (F): CB 39.800 39.800 39.395 0.405 RESID 153 (F): H 9.280 9.280 8.557 0.723 RESID 154 (L): N 117.780 117.780 118.939 -1.159 RESID 154 (L): HA 3.650 3.650 3.892 -0.242 RESID 154 (L): CA 58.200 58.200 57.860 0.340 RESID 154 (L): CB 41.400 41.400 41.533 -0.133 RESID 154 (L): H 7.880 7.880 8.451 -0.571 RESID 155 (E): N 116.556 116.556 118.669 -2.113 RESID 155 (E): HA 4.050 4.050 4.015 0.035 RESID 155 (E): CA 58.900 58.900 58.968 -0.068 RESID 155 (E): CB 29.500 29.500 28.973 0.527 RESID 155 (E): H 6.910 6.910 8.302 -1.392 RESID 156 (F): N 121.800 121.800 119.362 2.438 RESID 156 (F): HA 4.120 4.120 4.159 -0.039 RESID 156 (F): CA 58.600 58.600 61.152 -2.552 RESID 156 (F): CB 40.900 40.900 38.733 2.167 RESID 156 (F): H 8.610 8.610 7.853 0.757 RESID 157 (M): N 111.800 111.800 115.529 -3.729 RESID 157 (M): HA 4.360 4.360 4.535 -0.175 RESID 157 (M): CA 53.300 53.300 55.348 -2.048 RESID 157 (M): CB 32.500 32.500 33.239 -0.739 RESID 157 (M): H 7.490 7.490 7.558 -0.068 RESID 158 (K): N 121.970 121.970 120.837 1.133 RESID 158 (K): HA 3.950 3.950 4.251 -0.301 RESID 158 (K): CA 59.300 59.300 56.657 2.643 RESID 158 (K): CB 32.400 32.400 30.433 1.967 RESID 158 (K): H 7.110 7.110 7.870 -0.760 RESID 159 (D): N 116.800 116.800 120.098 -3.298 RESID 159 (D): HA 4.440 4.440 4.192 0.248 RESID 159 (D): CA 54.900 54.900 56.601 -1.701 RESID 159 (D): CB 40.400 40.400 40.497 -0.097 RESID 159 (D): H 8.470 8.470 8.632 -0.162 RESID 160 (V): N 119.800 119.800 117.419 2.381 RESID 160 (V): HA 3.790 3.790 3.665 0.125 RESID 160 (V): CA 63.300 63.300 63.243 0.056 RESID 160 (V): CB 32.100 32.100 30.053 2.047 RESID 160 (V): H 7.270 7.270 8.252 -0.982 N HA C CA CB H RESID 92 (K): 3.450 0.670 ----- -1.511 3.464 0.096 RESID 93 (S): 2.367 -0.190 ----- 1.081 -1.102 -0.238 RESID 94 (E): -2.200 -0.025 ----- -0.035 -0.255 -0.256 RESID 95 (E): 0.653 0.004 ----- 0.628 0.296 -0.400 RESID 96 (E): 0.119 0.134 ----- 0.134 0.835 0.077 RESID 97 (L): -0.258 -0.029 ----- 0.809 -0.146 0.873 RESID 98 (S): 0.721 -0.195 ----- 0.374 0.042 0.384 RESID 99 (D): -1.232 0.244 ----- 1.099 0.355 -0.327 RESID 100 (L): -1.914 0.046 ----- 0.741 -0.571 0.478 RESID 101 (F): -0.272 1.496 ----- 0.879 0.829 0.295 RESID 102 (R): -2.494 0.017 ----- -0.417 0.431 -1.051 RESID 103 (M): -2.230 0.263 ----- -1.180 2.712 0.220 RESID 104 (F): -3.965 -0.119 ----- -0.423 2.779 0.033 RESID 105 (D): -2.494 -0.172 ----- -3.064 -3.068 -0.645 RESID 106 (K): 1.545 -0.357 -64.476 1.655 -0.940 -1.610 RESID 107 (N): -3.309 -0.147 ----- -1.543 -2.228 0.069 RESID 108 (A): 0.105 -0.038 ----- -0.047 0.496 -0.449 RESID 109 (D): 1.239 -0.003 ----- -0.546 -0.218 0.249 RESID 110 (G): 5.720 ----- ----- -0.241 ----- 1.860 RESID 111 (Y): -3.332 -0.097 ----- -0.934 1.644 -0.578 RESID 112 (I): 0.896 0.699 ----- -0.448 1.202 0.641 RESID 113 (D): 1.530 0.036 ----- -1.891 -1.472 0.813 RESID 114 (L): -5.717 -0.026 ----- -0.204 0.220 -0.398 RESID 115 (D): 1.440 0.068 ----- -0.394 -0.002 -0.918 RESID 116 (E): 1.690 0.593 ----- -0.429 -0.073 1.113 RESID 117 (L): 0.173 -0.110 ----- 0.956 -0.092 0.291 RESID 118 (K): 0.003 -0.076 ----- 1.336 0.535 0.714 RESID 119 (I): 0.341 0.054 ----- 1.101 1.297 0.775 RESID 120 (M): 1.618 -0.610 ----- -2.134 -0.606 0.213 RESID 121 (L): -2.149 -0.199 ----- 0.220 1.039 0.805 RESID 122 (Q): 2.364 0.153 ----- 0.546 0.247 0.665 RESID 123 (A): 0.112 0.172 ----- -1.459 0.131 0.076 RESID 124 (T): -3.605 -0.071 ----- 1.036 2.038 -0.042 RESID 125 (G): -2.305 ----- ----- 0.826 ----- 0.042 RESID 126 (E): -1.916 -0.039 ----- -1.215 0.840 -0.882 RESID 127 (T): 1.125 -0.199 ----- 1.078 -0.191 0.284 RESID 128 (I): 2.431 0.243 ----- -1.764 -2.000 0.058 RESID 129 (T): 5.115 0.244 ----- -0.898 1.442 1.424 RESID 130 (E): -0.929 0.104 ----- 0.424 0.398 0.019 RESID 131 (D): -2.851 0.079 ----- -0.775 0.417 -0.299 RESID 132 (D): -0.233 -0.239 ----- 1.223 1.114 -0.031 RESID 133 (I): -3.634 -0.260 ----- 0.225 0.811 -0.169 RESID 134 (E): -1.953 -0.020 ----- -0.440 0.578 -0.674 RESID 135 (E): -3.320 0.170 ----- 0.056 0.408 0.780 RESID 136 (L): -0.402 0.122 ----- -0.517 0.116 0.515 RESID 137 (M): 0.042 0.170 ----- -1.979 -1.798 -0.185 RESID 138 (K): -1.961 0.113 ----- -0.730 0.554 -0.448 RESID 139 (D): -0.685 -0.002 ----- -0.368 2.473 -0.059 RESID 140 (G): -4.239 ----- ----- 1.146 ----- 0.565 RESID 141 (D): -2.312 -0.397 ----- -0.146 0.031 -0.199 RESID 142 (K): 4.047 0.131 ----- -0.312 1.235 -0.648 RESID 143 (N): -2.429 0.264 ----- -2.237 -1.558 0.099 RESID 144 (N): 0.488 -0.089 ----- 0.775 0.588 -0.526 RESID 145 (D): 1.123 -0.031 ----- -0.363 0.430 0.093 RESID 146 (G): 3.961 ----- ----- 0.029 ----- 1.632 RESID 147 (R): -2.962 0.206 ----- -0.456 1.097 -0.628 RESID 148 (I): 1.223 0.327 ----- 1.645 3.239 0.373 RESID 149 (D): 0.209 0.170 ----- -1.777 -1.304 -0.064 RESID 150 (Y): -3.774 -0.542 ----- -0.734 0.146 -0.482 RESID 151 (D): -0.367 -0.315 ----- -0.826 0.718 -1.180 RESID 152 (E): 0.215 -0.050 ----- -0.645 0.183 0.386 RESID 153 (F): 3.773 -0.488 ----- 0.093 0.405 0.723 RESID 154 (L): -1.159 -0.242 ----- 0.340 -0.133 -0.571 RESID 155 (E): -2.113 0.035 ----- -0.068 0.527 -1.392 RESID 156 (F): 2.438 -0.039 ----- -2.552 2.167 0.757 RESID 157 (M): -3.729 -0.175 ----- -2.048 -0.739 -0.068 RESID 158 (K): 1.133 -0.301 ----- 2.643 1.967 -0.760 RESID 159 (D): -3.298 0.248 ----- -1.701 -0.097 -0.162 RESID 160 (V): 2.381 0.125 ----- 0.056 2.047 -0.982 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 70 Average Difference: 0.185 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 75 Average Difference: -0.010 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 64.476 ppm Count: 1 Average Difference: 64.476 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 70 Average Difference: 0.233 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 65 Average Difference: -0.399 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 70 Average Difference: 0.027 +/- 0.765 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.218 13.612 RESID 91 (G): CA 45.000 45.000 45.544 -0.544 RESID 91 (G): H 6.020 6.020 9.028 -3.008 RESID 92 (K): N 121.100 121.100 122.172 -1.072 RESID 92 (K): HA 4.430 4.430 4.099 0.331 RESID 92 (K): CA 56.000 56.000 57.776 -1.776 RESID 92 (K): CB 33.800 33.800 32.816 0.984 RESID 92 (K): H 8.610 8.610 8.135 0.475 RESID 93 (S): N 117.190 117.190 115.061 2.129 RESID 93 (S): HA 4.470 4.470 4.698 -0.228 RESID 93 (S): CA 58.100 58.100 56.679 1.421 RESID 93 (S): CB 65.000 65.000 65.769 -0.769 RESID 93 (S): H 8.760 8.760 8.023 0.737 RESID 94 (E): N 122.350 122.350 126.134 -3.784 RESID 94 (E): HA 4.000 4.000 4.070 -0.070 RESID 94 (E): CA 60.000 60.000 59.821 0.179 RESID 94 (E): CB 29.100 29.100 29.336 -0.236 RESID 94 (E): H 8.890 8.890 9.097 -0.207 RESID 95 (E): N 119.160 119.160 120.188 -1.028 RESID 95 (E): HA 4.090 4.090 4.033 0.057 RESID 95 (E): CA 59.700 59.700 59.795 -0.095 RESID 95 (E): CB 29.200 29.200 29.251 -0.051 RESID 95 (E): H 8.610 8.610 8.942 -0.332 RESID 96 (E): N 120.300 120.300 119.603 0.697 RESID 96 (E): HA 4.290 4.290 4.129 0.161 RESID 96 (E): CA 59.000 59.000 59.113 -0.113 RESID 96 (E): CB 30.200 30.200 29.583 0.617 RESID 96 (E): H 7.930 7.930 7.673 0.257 RESID 97 (L): N 119.340 119.340 120.669 -1.329 RESID 97 (L): HA 4.270 4.270 4.270 0.000 RESID 97 (L): CA 58.500 58.500 58.154 0.346 RESID 97 (L): CB 41.900 41.900 41.947 -0.047 RESID 97 (L): H 8.520 8.520 7.849 0.671 RESID 98 (S): N 115.800 115.800 116.178 -0.378 RESID 98 (S): HA 4.280 4.280 4.137 0.143 RESID 98 (S): CA 62.300 62.300 62.662 -0.362 RESID 98 (S): CB 62.500 62.500 62.689 -0.189 RESID 98 (S): H 8.700 8.700 9.004 -0.304 RESID 99 (D): N 121.600 121.600 122.550 -0.950 RESID 99 (D): HA 4.700 4.700 4.497 0.203 RESID 99 (D): CA 58.500 58.500 57.480 1.020 RESID 99 (D): CB 41.400 41.400 41.054 0.346 RESID 99 (D): H 7.510 7.510 7.923 -0.413 RESID 100 (L): N 117.900 117.900 121.221 -3.321 RESID 100 (L): HA 4.150 4.150 4.273 -0.123 RESID 100 (L): CA 58.300 58.300 57.884 0.416 RESID 100 (L): CB 41.600 41.600 41.485 0.115 RESID 100 (L): H 8.170 8.170 8.413 -0.243 RESID 101 (F): N 120.490 120.490 120.084 0.406 RESID 101 (F): HA 4.270 4.270 2.702 1.568 RESID 101 (F): CA 62.200 62.200 61.824 0.376 RESID 101 (F): CB 39.200 39.200 38.794 0.406 RESID 101 (F): H 8.760 8.760 8.990 -0.230 RESID 102 (R): N 115.520 115.520 117.570 -2.050 RESID 102 (R): HA 3.970 3.970 3.980 -0.010 RESID 102 (R): CA 59.200 59.200 59.327 -0.127 RESID 102 (R): CB 30.400 30.400 30.114 0.286 RESID 102 (R): H 7.470 7.470 7.788 -0.318 RESID 103 (M): N 114.150 114.150 115.918 -1.768 RESID 103 (M): HA 4.370 4.370 4.126 0.244 RESID 103 (M): CA 55.900 55.900 58.366 -2.466 RESID 103 (M): CB 34.300 34.300 32.676 1.624 RESID 103 (M): H 7.590 7.590 7.382 0.208 RESID 104 (F): N 115.060 115.060 117.332 -2.272 RESID 104 (F): HA 4.290 4.290 4.265 0.025 RESID 104 (F): CA 59.400 59.400 59.447 -0.047 RESID 104 (F): CB 41.700 41.700 39.204 2.496 RESID 104 (F): H 7.380 7.380 7.343 0.037 RESID 105 (D): N 116.710 116.710 118.295 -1.585 RESID 105 (D): HA 4.420 4.420 4.890 -0.470 RESID 105 (D): CA 52.400 52.400 53.027 -0.627 RESID 105 (D): CB 39.000 39.000 40.266 -1.266 RESID 105 (D): H 7.270 7.270 8.207 -0.937 RESID 106 (K): N 124.270 124.270 126.937 -2.667 RESID 106 (K): HA 4.030 4.030 4.079 -0.049 RESID 106 (K): C 113.428 113.428 177.788 -64.360 RESID 106 (K): CA 58.200 58.200 58.336 -0.136 RESID 106 (K): CB 32.900 32.900 32.115 0.785 RESID 106 (K): H 7.510 7.510 8.211 -0.701 RESID 107 (N): N 113.600 113.600 115.597 -1.997 RESID 107 (N): HA 4.730 4.730 4.681 0.049 RESID 107 (N): CA 51.700 51.700 52.756 -1.056 RESID 107 (N): CB 36.900 36.900 38.928 -2.028 RESID 107 (N): H 8.000 8.000 8.175 -0.175 RESID 108 (A): N 121.600 121.600 119.473 2.127 RESID 108 (A): HA 4.070 4.070 4.127 -0.057 RESID 108 (A): CA 53.300 53.300 53.119 0.181 RESID 108 (A): CB 17.100 17.100 16.437 0.663 RESID 108 (A): H 7.810 7.810 7.390 0.420 RESID 109 (D): N 118.480 118.480 116.936 1.544 RESID 109 (D): HA 4.700 4.700 4.571 0.129 RESID 109 (D): CA 53.200 53.200 53.467 -0.267 RESID 109 (D): CB 41.000 41.000 41.249 -0.249 RESID 109 (D): H 8.520 8.520 8.105 0.415 RESID 110 (G): N 112.250 112.250 106.679 5.571 RESID 110 (G): CA 45.000 45.000 45.119 -0.119 RESID 110 (G): H 10.400 10.400 8.876 1.524 RESID 111 (Y): N 115.590 115.590 118.413 -2.823 RESID 111 (Y): HA 5.170 5.170 5.364 -0.194 RESID 111 (Y): CA 56.100 56.100 56.553 -0.454 RESID 111 (Y): CB 43.100 43.100 41.189 1.911 RESID 111 (Y): H 8.000 8.000 8.527 -0.527 RESID 112 (I): N 125.560 125.560 124.487 1.073 RESID 112 (I): HA 4.760 4.760 4.322 0.438 RESID 112 (I): CA 60.600 60.600 61.202 -0.602 RESID 112 (I): CB 39.000 39.000 37.957 1.043 RESID 112 (I): H 9.830 9.830 9.300 0.530 RESID 113 (D): N 128.350 128.350 127.624 0.726 RESID 113 (D): HA 4.960 4.960 5.000 -0.040 RESID 113 (D): CA 52.000 52.000 53.621 -1.621 RESID 113 (D): CB 42.200 42.200 43.434 -1.234 RESID 113 (D): H 9.030 9.030 9.353 -0.323 RESID 114 (L): N 118.300 118.300 124.043 -5.743 RESID 114 (L): HA 3.980 3.980 3.996 -0.016 RESID 114 (L): CA 58.800 58.800 58.795 0.005 RESID 114 (L): CB 42.600 42.600 42.146 0.454 RESID 114 (L): H 8.530 8.530 8.957 -0.427 RESID 115 (D): N 118.300 118.300 116.782 1.518 RESID 115 (D): HA 4.370 4.370 4.293 0.077 RESID 115 (D): CA 58.000 58.000 57.659 0.341 RESID 115 (D): CB 40.640 40.640 40.007 0.633 RESID 115 (D): H 7.920 7.920 8.559 -0.639 RESID 116 (E): N 121.400 121.400 119.972 1.428 RESID 116 (E): HA 4.630 4.630 4.053 0.577 RESID 116 (E): CA 58.500 58.500 58.783 -0.283 RESID 116 (E): CB 29.400 29.400 29.471 -0.071 RESID 116 (E): H 8.670 8.670 8.045 0.625 RESID 117 (L): N 121.200 121.200 121.461 -0.261 RESID 117 (L): HA 3.990 3.990 4.087 -0.097 RESID 117 (L): CA 58.460 58.460 57.333 1.127 RESID 117 (L): CB 42.050 42.050 41.996 0.054 RESID 117 (L): H 8.670 8.670 8.316 0.354 RESID 118 (K): N 118.800 118.800 119.668 -0.868 RESID 118 (K): HA 3.820 3.820 3.899 -0.079 RESID 118 (K): CA 61.300 61.300 59.979 1.321 RESID 118 (K): CB 32.500 32.500 32.049 0.451 RESID 118 (K): H 8.610 8.610 7.679 0.931 RESID 119 (I): N 119.400 119.400 119.268 0.132 RESID 119 (I): HA 3.810 3.810 3.934 -0.124 RESID 119 (I): CA 65.100 65.100 64.364 0.736 RESID 119 (I): CB 38.200 38.200 38.181 0.019 RESID 119 (I): H 8.180 8.180 7.455 0.725 RESID 120 (M): N 119.340 119.340 117.633 1.707 RESID 120 (M): HA 3.360 3.360 4.214 -0.854 RESID 120 (M): CA 57.100 57.100 58.536 -1.436 RESID 120 (M): CB 31.600 31.600 31.672 -0.071 RESID 120 (M): H 7.500 7.500 7.329 0.171 RESID 121 (L): N 117.920 117.920 122.742 -4.822 RESID 121 (L): HA 4.030 4.030 4.129 -0.099 RESID 121 (L): CA 57.600 57.600 57.613 -0.013 RESID 121 (L): CB 41.700 41.700 40.989 0.711 RESID 121 (L): H 8.520 8.520 7.720 0.800 RESID 122 (Q): N 120.780 120.780 117.131 3.649 RESID 122 (Q): HA 4.110 4.110 4.046 0.064 RESID 122 (Q): CA 58.800 58.800 58.511 0.289 RESID 122 (Q): CB 28.000 28.000 27.915 0.085 RESID 122 (Q): H 8.810 8.810 8.304 0.506 RESID 123 (A): N 121.220 121.220 122.611 -1.391 RESID 123 (A): HA 4.300 4.300 4.226 0.074 RESID 123 (A): CA 53.600 53.600 54.425 -0.825 RESID 123 (A): CB 18.500 18.500 18.088 0.412 RESID 123 (A): H 7.580 7.580 7.767 -0.187 RESID 124 (T): N 106.720 106.720 112.702 -5.982 RESID 124 (T): HA 4.050 4.050 4.155 -0.105 RESID 124 (T): CA 64.200 64.200 64.152 0.048 RESID 124 (T): CB 71.300 71.300 69.215 2.085 RESID 124 (T): H 7.490 7.490 7.663 -0.173 RESID 125 (G): N 108.350 108.350 109.212 -0.862 RESID 125 (G): CA 45.600 45.600 44.819 0.781 RESID 125 (G): H 7.680 7.680 7.595 0.085 RESID 126 (E): N 120.100 120.100 121.707 -1.607 RESID 126 (E): HA 4.280 4.280 4.614 -0.334 RESID 126 (E): CA 55.200 55.200 54.146 1.054 RESID 126 (E): CB 31.000 31.000 31.141 -0.141 RESID 126 (E): H 7.500 7.500 7.869 -0.369 RESID 127 (T): N 119.830 119.830 119.943 -0.113 RESID 127 (T): HA 4.170 4.170 4.423 -0.253 RESID 127 (T): CA 63.700 63.700 62.104 1.596 RESID 127 (T): CB 68.800 68.800 69.347 -0.546 RESID 127 (T): H 8.650 8.650 8.318 0.332 RESID 128 (I): N 128.630 128.630 126.352 2.278 RESID 128 (I): HA 4.640 4.640 4.463 0.177 RESID 128 (I): CA 57.700 57.700 58.000 -0.300 RESID 128 (I): CB 38.200 38.200 39.433 -1.233 RESID 128 (I): H 8.370 8.370 8.129 0.241 RESID 129 (T): N 119.830 119.830 115.464 4.366 RESID 129 (T): HA 4.750 4.750 4.392 0.358 RESID 129 (T): CA 59.700 59.700 60.810 -1.110 RESID 129 (T): CB 72.300 72.300 70.138 2.162 RESID 129 (T): H 9.680 9.680 8.104 1.576 RESID 130 (E): N 119.760 119.760 120.853 -1.093 RESID 130 (E): HA 4.030 4.030 3.989 0.041 RESID 130 (E): CA 59.800 59.800 59.973 -0.173 RESID 130 (E): CB 29.100 29.100 29.115 -0.015 RESID 130 (E): H 8.920 8.920 8.925 -0.005 RESID 131 (D): N 117.750 117.750 118.521 -0.771 RESID 131 (D): HA 4.380 4.380 4.340 0.040 RESID 131 (D): CA 57.300 57.300 58.022 -0.722 RESID 131 (D): CB 40.800 40.800 40.116 0.684 RESID 131 (D): H 7.830 7.830 8.592 -0.762 RESID 132 (D): N 119.880 119.880 120.353 -0.473 RESID 132 (D): HA 4.220 4.220 4.460 -0.240 RESID 132 (D): CA 58.200 58.200 57.068 1.132 RESID 132 (D): CB 42.100 42.100 41.007 1.093 RESID 132 (D): H 7.570 7.570 7.616 -0.046 RESID 133 (I): N 116.580 116.580 120.149 -3.569 RESID 133 (I): HA 3.340 3.340 3.646 -0.306 RESID 133 (I): CA 65.500 65.500 65.354 0.146 RESID 133 (I): CB 38.700 38.700 37.856 0.844 RESID 133 (I): H 7.180 7.180 7.412 -0.232 RESID 134 (E): N 117.740 117.740 120.930 -3.190 RESID 134 (E): HA 3.890 3.890 3.947 -0.057 RESID 134 (E): CA 59.600 59.600 59.797 -0.197 RESID 134 (E): CB 30.100 30.100 29.685 0.415 RESID 134 (E): H 8.150 8.150 8.667 -0.517 RESID 135 (E): N 116.300 116.300 119.492 -3.192 RESID 135 (E): HA 4.220 4.220 4.085 0.135 RESID 135 (E): CA 58.900 58.900 58.813 0.087 RESID 135 (E): CB 29.300 29.300 29.271 0.029 RESID 135 (E): H 8.430 8.430 8.035 0.395 RESID 136 (L): N 120.700 120.700 121.189 -0.489 RESID 136 (L): HA 4.260 4.260 4.089 0.171 RESID 136 (L): CA 57.400 57.400 58.051 -0.651 RESID 136 (L): CB 41.700 41.700 42.137 -0.437 RESID 136 (L): H 8.100 8.100 8.109 -0.009 RESID 137 (M): N 117.930 117.930 117.294 0.636 RESID 137 (M): HA 4.290 4.290 4.241 0.049 RESID 137 (M): CA 57.700 57.700 59.377 -1.677 RESID 137 (M): CB 30.600 30.600 32.373 -1.773 RESID 137 (M): H 8.180 8.180 8.246 -0.066 RESID 138 (K): N 117.370 117.370 119.128 -1.758 RESID 138 (K): HA 4.070 4.070 4.024 0.046 RESID 138 (K): CA 59.000 59.000 59.096 -0.096 RESID 138 (K): CB 32.600 32.600 31.590 1.010 RESID 138 (K): H 8.060 8.060 8.120 -0.060 RESID 139 (D): N 117.330 117.330 118.100 -0.770 RESID 139 (D): HA 4.380 4.380 4.325 0.055 RESID 139 (D): CA 56.700 56.700 57.152 -0.452 RESID 139 (D): CB 43.200 43.200 40.882 2.318 RESID 139 (D): H 7.650 7.650 7.534 0.116 RESID 140 (G): N 101.850 101.850 106.641 -4.791 RESID 140 (G): CA 46.200 46.200 45.691 0.509 RESID 140 (G): H 7.850 7.850 7.479 0.371 RESID 141 (D): N 120.420 120.420 122.871 -2.451 RESID 141 (D): HA 4.570 4.570 5.116 -0.546 RESID 141 (D): CA 53.200 53.200 53.334 -0.134 RESID 141 (D): CB 39.500 39.500 39.588 -0.088 RESID 141 (D): H 8.500 8.500 8.649 -0.149 RESID 142 (K): N 125.890 125.890 124.131 1.759 RESID 142 (K): HA 4.150 4.150 4.056 0.094 RESID 142 (K): CA 57.900 57.900 58.485 -0.585 RESID 142 (K): CB 33.000 33.000 31.988 1.012 RESID 142 (K): H 7.740 7.740 8.526 -0.786 RESID 143 (N): N 113.610 113.610 115.744 -2.134 RESID 143 (N): HA 4.800 4.800 4.561 0.239 RESID 143 (N): CA 51.700 51.700 53.859 -2.159 RESID 143 (N): CB 37.200 37.200 38.965 -1.765 RESID 143 (N): H 8.120 8.120 8.072 0.048 RESID 144 (N): N 115.900 115.900 115.410 0.490 RESID 144 (N): HA 4.500 4.500 4.614 -0.114 RESID 144 (N): CA 55.100 55.100 53.967 1.133 RESID 144 (N): CB 37.800 37.800 37.276 0.524 RESID 144 (N): H 7.720 7.720 7.987 -0.267 RESID 145 (D): N 118.570 118.570 116.030 2.540 RESID 145 (D): HA 4.710 4.710 4.642 0.068 RESID 145 (D): CA 53.000 53.000 53.599 -0.598 RESID 145 (D): CB 41.000 41.000 41.157 -0.157 RESID 145 (D): H 8.680 8.680 8.159 0.521 RESID 146 (G): N 112.940 112.940 109.577 3.363 RESID 146 (G): CA 45.700 45.700 45.377 0.323 RESID 146 (G): H 10.320 10.320 8.805 1.515 RESID 147 (R): N 115.440 115.440 118.663 -3.223 RESID 147 (R): HA 4.910 4.910 4.903 0.007 RESID 147 (R): CA 54.000 54.000 54.142 -0.142 RESID 147 (R): CB 34.400 34.400 33.967 0.433 RESID 147 (R): H 7.690 7.690 8.507 -0.817 RESID 148 (I): N 126.090 126.090 123.779 2.311 RESID 148 (I): HA 5.050 5.050 4.816 0.234 RESID 148 (I): CA 60.600 60.600 58.707 1.893 RESID 148 (I): CB 40.000 40.000 36.817 3.183 RESID 148 (I): H 9.430 9.430 8.898 0.532 RESID 149 (D): N 129.170 129.170 129.183 -0.013 RESID 149 (D): HA 5.160 5.160 5.253 -0.093 RESID 149 (D): CA 52.500 52.500 54.440 -1.940 RESID 149 (D): CB 41.900 41.900 42.794 -0.894 RESID 149 (D): H 9.390 9.390 9.486 -0.096 RESID 150 (Y): N 118.600 118.600 123.734 -5.134 RESID 150 (Y): HA 3.380 3.380 3.873 -0.493 RESID 150 (Y): CA 62.200 62.200 63.535 -1.335 RESID 150 (Y): CB 38.200 38.200 38.322 -0.122 RESID 150 (Y): H 8.420 8.420 8.737 -0.317 RESID 151 (D): N 118.060 118.060 117.655 0.405 RESID 151 (D): HA 4.080 4.080 4.137 -0.057 RESID 151 (D): CA 57.900 57.900 57.910 -0.010 RESID 151 (D): CB 40.600 40.600 40.373 0.227 RESID 151 (D): H 7.740 7.740 8.771 -1.031 RESID 152 (E): N 120.480 120.480 119.704 0.776 RESID 152 (E): HA 4.030 4.030 4.051 -0.021 RESID 152 (E): CA 58.700 58.700 58.883 -0.183 RESID 152 (E): CB 29.700 29.700 29.749 -0.049 RESID 152 (E): H 8.880 8.880 7.471 1.409 RESID 153 (F): N 124.990 124.990 121.341 3.649 RESID 153 (F): HA 4.000 4.000 4.474 -0.474 RESID 153 (F): CA 61.800 61.800 61.152 0.648 RESID 153 (F): CB 39.800 39.800 39.371 0.429 RESID 153 (F): H 9.280 9.280 8.582 0.698 RESID 154 (L): N 117.780 117.780 117.305 0.475 RESID 154 (L): HA 3.650 3.650 3.631 0.019 RESID 154 (L): CA 58.200 58.200 57.645 0.555 RESID 154 (L): CB 41.400 41.400 40.999 0.401 RESID 154 (L): H 7.880 7.880 8.246 -0.366 RESID 155 (E): N 116.556 116.556 119.424 -2.868 RESID 155 (E): HA 4.050 4.050 3.858 0.192 RESID 155 (E): CA 58.900 58.900 59.197 -0.297 RESID 155 (E): CB 29.500 29.500 28.683 0.817 RESID 155 (E): H 6.910 6.910 7.609 -0.699 RESID 156 (F): N 121.800 121.800 116.442 5.358 RESID 156 (F): HA 4.120 4.120 4.184 -0.064 RESID 156 (F): CA 58.600 58.600 61.138 -2.538 RESID 156 (F): CB 40.900 40.900 38.898 2.002 RESID 156 (F): H 8.610 8.610 7.436 1.174 RESID 157 (M): N 111.800 111.800 117.046 -5.246 RESID 157 (M): HA 4.360 4.360 4.574 -0.214 RESID 157 (M): CA 53.300 53.300 54.700 -1.400 RESID 157 (M): CB 32.500 32.500 32.676 -0.176 RESID 157 (M): H 7.490 7.490 7.565 -0.075 RESID 158 (K): N 121.970 121.970 120.670 1.300 RESID 158 (K): HA 3.950 3.950 4.035 -0.085 RESID 158 (K): CA 59.300 59.300 58.478 0.822 RESID 158 (K): CB 32.400 32.400 32.121 0.279 RESID 158 (K): H 7.110 7.110 7.703 -0.593 RESID 159 (D): N 116.800 116.800 119.417 -2.617 RESID 159 (D): HA 4.440 4.440 4.678 -0.238 RESID 159 (D): CA 54.900 54.900 53.396 1.504 RESID 159 (D): CB 40.400 40.400 40.815 -0.415 RESID 159 (D): H 8.470 8.470 8.175 0.295 RESID 160 (V): N 119.800 119.800 122.156 -2.356 RESID 160 (V): HA 3.790 3.790 4.240 -0.450 RESID 160 (V): CA 63.300 63.300 61.667 1.633 RESID 160 (V): CB 32.100 32.100 34.216 -2.116 RESID 160 (V): H 7.270 7.270 8.177 -0.907 N HA C CA CB H RESID 92 (K): -1.072 0.331 ----- -1.776 0.984 0.475 RESID 93 (S): 2.129 -0.228 ----- 1.421 -0.769 0.737 RESID 94 (E): -3.784 -0.070 ----- 0.179 -0.236 -0.207 RESID 95 (E): -1.028 0.057 ----- -0.095 -0.051 -0.332 RESID 96 (E): 0.697 0.161 ----- -0.113 0.617 0.257 RESID 97 (L): -1.329 0.000 ----- 0.346 -0.047 0.671 RESID 98 (S): -0.378 0.143 ----- -0.362 -0.189 -0.304 RESID 99 (D): -0.950 0.203 ----- 1.020 0.346 -0.413 RESID 100 (L): -3.321 -0.123 ----- 0.416 0.115 -0.243 RESID 101 (F): 0.406 1.568 ----- 0.376 0.406 -0.230 RESID 102 (R): -2.050 -0.010 ----- -0.127 0.286 -0.318 RESID 103 (M): -1.768 0.244 ----- -2.466 1.624 0.208 RESID 104 (F): -2.272 0.025 ----- -0.047 2.496 0.037 RESID 105 (D): -1.585 -0.470 ----- -0.627 -1.266 -0.937 RESID 106 (K): -2.667 -0.049 -64.360 -0.136 0.785 -0.701 RESID 107 (N): -1.997 0.049 ----- -1.056 -2.028 -0.175 RESID 108 (A): 2.127 -0.057 ----- 0.181 0.663 0.420 RESID 109 (D): 1.544 0.129 ----- -0.267 -0.249 0.415 RESID 110 (G): 5.571 ----- ----- -0.119 ----- 1.524 RESID 111 (Y): -2.823 -0.194 ----- -0.454 1.911 -0.527 RESID 112 (I): 1.073 0.438 ----- -0.602 1.043 0.530 RESID 113 (D): 0.726 -0.040 ----- -1.621 -1.234 -0.323 RESID 114 (L): -5.743 -0.016 ----- 0.005 0.454 -0.427 RESID 115 (D): 1.518 0.077 ----- 0.341 0.633 -0.639 RESID 116 (E): 1.428 0.577 ----- -0.283 -0.071 0.625 RESID 117 (L): -0.261 -0.097 ----- 1.127 0.054 0.354 RESID 118 (K): -0.868 -0.079 ----- 1.321 0.451 0.931 RESID 119 (I): 0.132 -0.124 ----- 0.736 0.019 0.725 RESID 120 (M): 1.707 -0.854 ----- -1.436 -0.071 0.171 RESID 121 (L): -4.822 -0.099 ----- -0.013 0.711 0.800 RESID 122 (Q): 3.649 0.064 ----- 0.289 0.085 0.506 RESID 123 (A): -1.391 0.074 ----- -0.825 0.412 -0.187 RESID 124 (T): -5.982 -0.105 ----- 0.048 2.085 -0.173 RESID 125 (G): -0.862 ----- ----- 0.781 ----- 0.085 RESID 126 (E): -1.607 -0.334 ----- 1.054 -0.141 -0.369 RESID 127 (T): -0.113 -0.253 ----- 1.596 -0.546 0.332 RESID 128 (I): 2.278 0.177 ----- -0.300 -1.233 0.241 RESID 129 (T): 4.366 0.358 ----- -1.110 2.162 1.576 RESID 130 (E): -1.093 0.041 ----- -0.173 -0.015 -0.005 RESID 131 (D): -0.771 0.040 ----- -0.722 0.684 -0.762 RESID 132 (D): -0.473 -0.240 ----- 1.132 1.093 -0.046 RESID 133 (I): -3.569 -0.306 ----- 0.146 0.844 -0.232 RESID 134 (E): -3.190 -0.057 ----- -0.197 0.415 -0.517 RESID 135 (E): -3.192 0.135 ----- 0.087 0.029 0.395 RESID 136 (L): -0.489 0.171 ----- -0.651 -0.437 -0.009 RESID 137 (M): 0.636 0.049 ----- -1.677 -1.773 -0.066 RESID 138 (K): -1.758 0.046 ----- -0.096 1.010 -0.060 RESID 139 (D): -0.770 0.055 ----- -0.452 2.318 0.116 RESID 140 (G): -4.791 ----- ----- 0.509 ----- 0.371 RESID 141 (D): -2.451 -0.546 ----- -0.134 -0.088 -0.149 RESID 142 (K): 1.759 0.094 ----- -0.585 1.012 -0.786 RESID 143 (N): -2.134 0.239 ----- -2.159 -1.765 0.048 RESID 144 (N): 0.490 -0.114 ----- 1.133 0.524 -0.267 RESID 145 (D): 2.540 0.068 ----- -0.598 -0.157 0.521 RESID 146 (G): 3.363 ----- ----- 0.323 ----- 1.515 RESID 147 (R): -3.223 0.007 ----- -0.142 0.433 -0.817 RESID 148 (I): 2.311 0.234 ----- 1.893 3.183 0.532 RESID 149 (D): -0.013 -0.093 ----- -1.940 -0.894 -0.096 RESID 150 (Y): -5.134 -0.493 ----- -1.335 -0.122 -0.317 RESID 151 (D): 0.405 -0.057 ----- -0.010 0.227 -1.031 RESID 152 (E): 0.776 -0.021 ----- -0.183 -0.049 1.409 RESID 153 (F): 3.649 -0.474 ----- 0.648 0.429 0.698 RESID 154 (L): 0.475 0.019 ----- 0.555 0.401 -0.366 RESID 155 (E): -2.868 0.192 ----- -0.297 0.817 -0.699 RESID 156 (F): 5.358 -0.064 ----- -2.538 2.002 1.174 RESID 157 (M): -5.246 -0.214 ----- -1.400 -0.176 -0.075 RESID 158 (K): 1.300 -0.085 ----- 0.822 0.279 -0.593 RESID 159 (D): -2.617 -0.238 ----- 1.504 -0.415 0.295 RESID 160 (V): -2.356 -0.450 ----- 1.633 -2.116 -0.907 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 70 Average Difference: 0.411 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 75 Average Difference: 0.020 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 64.360 ppm Count: 1 Average Difference: 64.360 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 70 Average Difference: 0.115 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 65 Average Difference: -0.275 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 70 Average Difference: -0.020 +/- 0.706 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 108.394 15.436 RESID 91 (G): CA 45.000 45.000 44.595 0.405 RESID 91 (G): H 6.020 6.020 8.969 -2.949 RESID 92 (K): N 121.100 121.100 119.033 2.067 RESID 92 (K): HA 4.430 4.430 4.498 -0.068 RESID 92 (K): CA 56.000 56.000 55.565 0.435 RESID 92 (K): CB 33.800 33.800 31.695 2.105 RESID 92 (K): H 8.610 8.610 8.128 0.482 RESID 93 (S): N 117.190 117.190 117.464 -0.274 RESID 93 (S): HA 4.470 4.470 4.685 -0.215 RESID 93 (S): CA 58.100 58.100 57.611 0.489 RESID 93 (S): CB 65.000 65.000 65.529 -0.529 RESID 93 (S): H 8.760 8.760 8.744 0.016 RESID 94 (E): N 122.350 122.350 124.269 -1.919 RESID 94 (E): HA 4.000 4.000 4.046 -0.046 RESID 94 (E): CA 60.000 60.000 60.726 -0.726 RESID 94 (E): CB 29.100 29.100 29.455 -0.355 RESID 94 (E): H 8.890 8.890 9.125 -0.235 RESID 95 (E): N 119.160 119.160 118.505 0.655 RESID 95 (E): HA 4.090 4.090 4.050 0.040 RESID 95 (E): CA 59.700 59.700 59.803 -0.103 RESID 95 (E): CB 29.200 29.200 29.129 0.071 RESID 95 (E): H 8.610 8.610 8.871 -0.261 RESID 96 (E): N 120.300 120.300 120.201 0.099 RESID 96 (E): HA 4.290 4.290 4.157 0.133 RESID 96 (E): CA 59.000 59.000 59.128 -0.128 RESID 96 (E): CB 30.200 30.200 29.470 0.730 RESID 96 (E): H 7.930 7.930 7.606 0.324 RESID 97 (L): N 119.340 119.340 120.666 -1.326 RESID 97 (L): HA 4.270 4.270 4.206 0.064 RESID 97 (L): CA 58.500 58.500 58.110 0.390 RESID 97 (L): CB 41.900 41.900 41.863 0.037 RESID 97 (L): H 8.520 8.520 8.526 -0.006 RESID 98 (S): N 115.800 115.800 115.531 0.269 RESID 98 (S): HA 4.280 4.280 4.377 -0.097 RESID 98 (S): CA 62.300 62.300 62.767 -0.467 RESID 98 (S): CB 62.500 62.500 62.847 -0.347 RESID 98 (S): H 8.700 8.700 8.569 0.131 RESID 99 (D): N 121.600 121.600 122.768 -1.168 RESID 99 (D): HA 4.700 4.700 4.581 0.119 RESID 99 (D): CA 58.500 58.500 57.384 1.116 RESID 99 (D): CB 41.400 41.400 41.008 0.392 RESID 99 (D): H 7.510 7.510 8.034 -0.524 RESID 100 (L): N 117.900 117.900 119.837 -1.937 RESID 100 (L): HA 4.150 4.150 4.188 -0.038 RESID 100 (L): CA 58.300 58.300 57.990 0.310 RESID 100 (L): CB 41.600 41.600 42.171 -0.571 RESID 100 (L): H 8.170 8.170 8.561 -0.391 RESID 101 (F): N 120.490 120.490 119.985 0.505 RESID 101 (F): HA 4.270 4.270 2.898 1.372 RESID 101 (F): CA 62.200 62.200 61.254 0.946 RESID 101 (F): CB 39.200 39.200 38.908 0.292 RESID 101 (F): H 8.760 8.760 8.873 -0.113 RESID 102 (R): N 115.520 115.520 119.040 -3.520 RESID 102 (R): HA 3.970 3.970 3.918 0.052 RESID 102 (R): CA 59.200 59.200 59.890 -0.690 RESID 102 (R): CB 30.400 30.400 30.176 0.224 RESID 102 (R): H 7.470 7.470 8.327 -0.857 RESID 103 (M): N 114.150 114.150 116.971 -2.821 RESID 103 (M): HA 4.370 4.370 4.072 0.298 RESID 103 (M): CA 55.900 55.900 59.323 -3.423 RESID 103 (M): CB 34.300 34.300 32.328 1.972 RESID 103 (M): H 7.590 7.590 7.536 0.054 RESID 104 (F): N 115.060 115.060 117.432 -2.372 RESID 104 (F): HA 4.290 4.290 4.234 0.056 RESID 104 (F): CA 59.400 59.400 60.076 -0.676 RESID 104 (F): CB 41.700 41.700 38.937 2.763 RESID 104 (F): H 7.380 7.380 7.309 0.071 RESID 105 (D): N 116.710 116.710 117.714 -1.004 RESID 105 (D): HA 4.420 4.420 4.731 -0.311 RESID 105 (D): CA 52.400 52.400 54.173 -1.773 RESID 105 (D): CB 39.000 39.000 41.901 -2.901 RESID 105 (D): H 7.270 7.270 7.920 -0.650 RESID 106 (K): N 124.270 124.270 122.654 1.616 RESID 106 (K): HA 4.030 4.030 4.467 -0.437 RESID 106 (K): C 113.428 113.428 177.202 -63.774 RESID 106 (K): CA 58.200 58.200 56.368 1.832 RESID 106 (K): CB 32.900 32.900 33.027 -0.127 RESID 106 (K): H 7.510 7.510 8.408 -0.898 RESID 107 (N): N 113.600 113.600 117.786 -4.186 RESID 107 (N): HA 4.730 4.730 4.722 0.008 RESID 107 (N): CA 51.700 51.700 53.035 -1.335 RESID 107 (N): CB 36.900 36.900 38.838 -1.938 RESID 107 (N): H 8.000 8.000 8.075 -0.075 RESID 108 (A): N 121.600 121.600 119.680 1.920 RESID 108 (A): HA 4.070 4.070 4.003 0.067 RESID 108 (A): CA 53.300 53.300 53.687 -0.387 RESID 108 (A): CB 17.100 17.100 17.207 -0.107 RESID 108 (A): H 7.810 7.810 7.846 -0.036 RESID 109 (D): N 118.480 118.480 118.846 -0.366 RESID 109 (D): HA 4.700 4.700 4.560 0.140 RESID 109 (D): CA 53.200 53.200 54.661 -1.461 RESID 109 (D): CB 41.000 41.000 41.114 -0.114 RESID 109 (D): H 8.520 8.520 8.158 0.362 RESID 110 (G): N 112.250 112.250 106.071 6.179 RESID 110 (G): CA 45.000 45.000 44.657 0.343 RESID 110 (G): H 10.400 10.400 8.366 2.034 RESID 111 (Y): N 115.590 115.590 119.108 -3.518 RESID 111 (Y): HA 5.170 5.170 5.181 -0.011 RESID 111 (Y): CA 56.100 56.100 57.121 -1.021 RESID 111 (Y): CB 43.100 43.100 41.267 1.833 RESID 111 (Y): H 8.000 8.000 8.104 -0.104 RESID 112 (I): N 125.560 125.560 124.646 0.914 RESID 112 (I): HA 4.760 4.760 4.494 0.266 RESID 112 (I): CA 60.600 60.600 60.931 -0.331 RESID 112 (I): CB 39.000 39.000 37.877 1.123 RESID 112 (I): H 9.830 9.830 9.444 0.386 RESID 113 (D): N 128.350 128.350 128.397 -0.047 RESID 113 (D): HA 4.960 4.960 4.798 0.162 RESID 113 (D): CA 52.000 52.000 53.775 -1.775 RESID 113 (D): CB 42.200 42.200 43.761 -1.561 RESID 113 (D): H 9.030 9.030 8.584 0.446 RESID 114 (L): N 118.300 118.300 126.181 -7.881 RESID 114 (L): HA 3.980 3.980 4.040 -0.060 RESID 114 (L): CA 58.800 58.800 57.983 0.817 RESID 114 (L): CB 42.600 42.600 42.249 0.351 RESID 114 (L): H 8.530 8.530 8.320 0.210 RESID 115 (D): N 118.300 118.300 119.011 -0.711 RESID 115 (D): HA 4.370 4.370 4.311 0.059 RESID 115 (D): CA 58.000 58.000 58.038 -0.038 RESID 115 (D): CB 40.640 40.640 40.534 0.106 RESID 115 (D): H 7.920 7.920 8.944 -1.024 RESID 116 (E): N 121.400 121.400 120.218 1.182 RESID 116 (E): HA 4.630 4.630 4.073 0.557 RESID 116 (E): CA 58.500 58.500 59.035 -0.535 RESID 116 (E): CB 29.400 29.400 29.601 -0.201 RESID 116 (E): H 8.670 8.670 7.453 1.217 RESID 117 (L): N 121.200 121.200 121.309 -0.109 RESID 117 (L): HA 3.990 3.990 4.043 -0.053 RESID 117 (L): CA 58.460 58.460 57.907 0.553 RESID 117 (L): CB 42.050 42.050 42.231 -0.181 RESID 117 (L): H 8.670 8.670 8.492 0.178 RESID 118 (K): N 118.800 118.800 119.268 -0.468 RESID 118 (K): HA 3.820 3.820 3.981 -0.161 RESID 118 (K): CA 61.300 61.300 59.546 1.754 RESID 118 (K): CB 32.500 32.500 31.683 0.817 RESID 118 (K): H 8.610 8.610 8.532 0.078 RESID 119 (I): N 119.400 119.400 120.451 -1.051 RESID 119 (I): HA 3.810 3.810 3.933 -0.123 RESID 119 (I): CA 65.100 65.100 64.671 0.429 RESID 119 (I): CB 38.200 38.200 37.671 0.529 RESID 119 (I): H 8.180 8.180 7.412 0.768 RESID 120 (M): N 119.340 119.340 119.284 0.056 RESID 120 (M): HA 3.360 3.360 4.033 -0.673 RESID 120 (M): CA 57.100 57.100 58.928 -1.828 RESID 120 (M): CB 31.600 31.600 32.280 -0.680 RESID 120 (M): H 7.500 7.500 7.379 0.121 RESID 121 (L): N 117.920 117.920 120.316 -2.396 RESID 121 (L): HA 4.030 4.030 4.123 -0.093 RESID 121 (L): CA 57.600 57.600 57.348 0.252 RESID 121 (L): CB 41.700 41.700 40.788 0.911 RESID 121 (L): H 8.520 8.520 7.729 0.791 RESID 122 (Q): N 120.780 120.780 118.566 2.214 RESID 122 (Q): HA 4.110 4.110 4.282 -0.172 RESID 122 (Q): CA 58.800 58.800 58.526 0.274 RESID 122 (Q): CB 28.000 28.000 28.561 -0.561 RESID 122 (Q): H 8.810 8.810 8.697 0.113 RESID 123 (A): N 121.220 121.220 120.324 0.896 RESID 123 (A): HA 4.300 4.300 4.166 0.134 RESID 123 (A): CA 53.600 53.600 54.525 -0.925 RESID 123 (A): CB 18.500 18.500 18.812 -0.312 RESID 123 (A): H 7.580 7.580 7.882 -0.302 RESID 124 (T): N 106.720 106.720 107.908 -1.188 RESID 124 (T): HA 4.050 4.050 4.345 -0.295 RESID 124 (T): CA 64.200 64.200 62.174 2.026 RESID 124 (T): CB 71.300 71.300 69.726 1.574 RESID 124 (T): H 7.490 7.490 7.581 -0.091 RESID 125 (G): N 108.350 108.350 109.528 -1.178 RESID 125 (G): CA 45.600 45.600 44.931 0.669 RESID 125 (G): H 7.680 7.680 7.756 -0.076 RESID 126 (E): N 120.100 120.100 119.314 0.786 RESID 126 (E): HA 4.280 4.280 4.200 0.080 RESID 126 (E): CA 55.200 55.200 59.445 -4.245 RESID 126 (E): CB 31.000 31.000 29.934 1.066 RESID 126 (E): H 7.500 7.500 8.615 -1.115 RESID 127 (T): N 119.830 119.830 110.228 9.602 RESID 127 (T): HA 4.170 4.170 4.518 -0.348 RESID 127 (T): CA 63.700 63.700 61.217 2.483 RESID 127 (T): CB 68.800 68.800 69.024 -0.224 RESID 127 (T): H 8.650 8.650 7.964 0.686 RESID 128 (I): N 128.630 128.630 120.276 8.354 RESID 128 (I): HA 4.640 4.640 3.884 0.756 RESID 128 (I): CA 57.700 57.700 61.422 -3.722 RESID 128 (I): CB 38.200 38.200 37.021 1.179 RESID 128 (I): H 8.370 8.370 8.001 0.369 RESID 129 (T): N 119.830 119.830 113.417 6.413 RESID 129 (T): HA 4.750 4.750 4.518 0.232 RESID 129 (T): CA 59.700 59.700 61.573 -1.873 RESID 129 (T): CB 72.300 72.300 69.023 3.277 RESID 129 (T): H 9.680 9.680 8.341 1.339 RESID 130 (E): N 119.760 119.760 120.300 -0.540 RESID 130 (E): HA 4.030 4.030 3.742 0.288 RESID 130 (E): CA 59.800 59.800 59.998 -0.198 RESID 130 (E): CB 29.100 29.100 27.886 1.214 RESID 130 (E): H 8.920 8.920 8.543 0.377 RESID 131 (D): N 117.750 117.750 120.034 -2.284 RESID 131 (D): HA 4.380 4.380 4.375 0.005 RESID 131 (D): CA 57.300 57.300 57.066 0.233 RESID 131 (D): CB 40.800 40.800 40.394 0.406 RESID 131 (D): H 7.830 7.830 8.494 -0.664 RESID 132 (D): N 119.880 119.880 119.863 0.017 RESID 132 (D): HA 4.220 4.220 4.399 -0.179 RESID 132 (D): CA 58.200 58.200 57.199 1.001 RESID 132 (D): CB 42.100 42.100 40.998 1.103 RESID 132 (D): H 7.570 7.570 7.641 -0.071 RESID 133 (I): N 116.580 116.580 119.724 -3.144 RESID 133 (I): HA 3.340 3.340 3.692 -0.352 RESID 133 (I): CA 65.500 65.500 65.024 0.476 RESID 133 (I): CB 38.700 38.700 38.001 0.699 RESID 133 (I): H 7.180 7.180 7.506 -0.326 RESID 134 (E): N 117.740 117.740 119.250 -1.510 RESID 134 (E): HA 3.890 3.890 4.000 -0.110 RESID 134 (E): CA 59.600 59.600 59.129 0.471 RESID 134 (E): CB 30.100 30.100 28.796 1.304 RESID 134 (E): H 8.150 8.150 8.428 -0.278 RESID 135 (E): N 116.300 116.300 120.328 -4.028 RESID 135 (E): HA 4.220 4.220 4.066 0.154 RESID 135 (E): CA 58.900 58.900 59.339 -0.439 RESID 135 (E): CB 29.300 29.300 29.711 -0.411 RESID 135 (E): H 8.430 8.430 8.490 -0.060 RESID 136 (L): N 120.700 120.700 120.524 0.176 RESID 136 (L): HA 4.260 4.260 4.202 0.058 RESID 136 (L): CA 57.400 57.400 57.985 -0.585 RESID 136 (L): CB 41.700 41.700 42.214 -0.513 RESID 136 (L): H 8.100 8.100 7.468 0.632 RESID 137 (M): N 117.930 117.930 118.500 -0.570 RESID 137 (M): HA 4.290 4.290 4.205 0.085 RESID 137 (M): CA 57.700 57.700 58.668 -0.968 RESID 137 (M): CB 30.600 30.600 32.511 -1.911 RESID 137 (M): H 8.180 8.180 8.736 -0.556 RESID 138 (K): N 117.370 117.370 119.291 -1.921 RESID 138 (K): HA 4.070 4.070 4.002 0.068 RESID 138 (K): CA 59.000 59.000 60.269 -1.269 RESID 138 (K): CB 32.600 32.600 32.082 0.518 RESID 138 (K): H 8.060 8.060 8.508 -0.448 RESID 139 (D): N 117.330 117.330 117.891 -0.561 RESID 139 (D): HA 4.380 4.380 4.318 0.062 RESID 139 (D): CA 56.700 56.700 56.587 0.113 RESID 139 (D): CB 43.200 43.200 40.697 2.503 RESID 139 (D): H 7.650 7.650 7.498 0.152 RESID 140 (G): N 101.850 101.850 106.821 -4.971 RESID 140 (G): CA 46.200 46.200 45.594 0.605 RESID 140 (G): H 7.850 7.850 7.356 0.494 RESID 141 (D): N 120.420 120.420 122.936 -2.516 RESID 141 (D): HA 4.570 4.570 5.185 -0.615 RESID 141 (D): CA 53.200 53.200 53.248 -0.048 RESID 141 (D): CB 39.500 39.500 40.084 -0.584 RESID 141 (D): H 8.500 8.500 8.589 -0.089 RESID 142 (K): N 125.890 125.890 125.923 -0.033 RESID 142 (K): HA 4.150 4.150 4.078 0.072 RESID 142 (K): CA 57.900 57.900 58.502 -0.602 RESID 142 (K): CB 33.000 33.000 32.065 0.935 RESID 142 (K): H 7.740 7.740 8.370 -0.630 RESID 143 (N): N 113.610 113.610 115.192 -1.582 RESID 143 (N): HA 4.800 4.800 4.742 0.058 RESID 143 (N): CA 51.700 51.700 52.847 -1.147 RESID 143 (N): CB 37.200 37.200 39.214 -2.014 RESID 143 (N): H 8.120 8.120 7.939 0.181 RESID 144 (N): N 115.900 115.900 115.108 0.792 RESID 144 (N): HA 4.500 4.500 4.607 -0.107 RESID 144 (N): CA 55.100 55.100 54.553 0.547 RESID 144 (N): CB 37.800 37.800 37.173 0.627 RESID 144 (N): H 7.720 7.720 7.915 -0.195 RESID 145 (D): N 118.570 118.570 114.032 4.538 RESID 145 (D): HA 4.710 4.710 4.566 0.144 RESID 145 (D): CA 53.000 53.000 54.007 -1.007 RESID 145 (D): CB 41.000 41.000 41.145 -0.145 RESID 145 (D): H 8.680 8.680 8.017 0.663 RESID 146 (G): N 112.940 112.940 107.632 5.308 RESID 146 (G): CA 45.700 45.700 45.214 0.486 RESID 146 (G): H 10.320 10.320 8.741 1.579 RESID 147 (R): N 115.440 115.440 117.761 -2.321 RESID 147 (R): HA 4.910 4.910 5.243 -0.333 RESID 147 (R): CA 54.000 54.000 54.061 -0.061 RESID 147 (R): CB 34.400 34.400 33.807 0.593 RESID 147 (R): H 7.690 7.690 8.187 -0.497 RESID 148 (I): N 126.090 126.090 122.884 3.206 RESID 148 (I): HA 5.050 5.050 4.874 0.176 RESID 148 (I): CA 60.600 60.600 58.540 2.060 RESID 148 (I): CB 40.000 40.000 36.320 3.680 RESID 148 (I): H 9.430 9.430 9.175 0.255 RESID 149 (D): N 129.170 129.170 129.967 -0.797 RESID 149 (D): HA 5.160 5.160 5.076 0.084 RESID 149 (D): CA 52.500 52.500 55.704 -3.204 RESID 149 (D): CB 41.900 41.900 42.370 -0.470 RESID 149 (D): H 9.390 9.390 9.719 -0.329 RESID 150 (Y): N 118.600 118.600 124.712 -6.112 RESID 150 (Y): HA 3.380 3.380 4.040 -0.660 RESID 150 (Y): CA 62.200 62.200 62.777 -0.577 RESID 150 (Y): CB 38.200 38.200 38.193 0.007 RESID 150 (Y): H 8.420 8.420 8.354 0.066 RESID 151 (D): N 118.060 118.060 116.267 1.793 RESID 151 (D): HA 4.080 4.080 4.292 -0.212 RESID 151 (D): CA 57.900 57.900 58.311 -0.411 RESID 151 (D): CB 40.600 40.600 39.958 0.642 RESID 151 (D): H 7.740 7.740 8.921 -1.181 RESID 152 (E): N 120.480 120.480 119.788 0.692 RESID 152 (E): HA 4.030 4.030 4.094 -0.064 RESID 152 (E): CA 58.700 58.700 58.664 0.036 RESID 152 (E): CB 29.700 29.700 29.757 -0.057 RESID 152 (E): H 8.880 8.880 7.523 1.357 RESID 153 (F): N 124.990 124.990 121.797 3.193 RESID 153 (F): HA 4.000 4.000 4.537 -0.537 RESID 153 (F): CA 61.800 61.800 61.321 0.479 RESID 153 (F): CB 39.800 39.800 39.376 0.424 RESID 153 (F): H 9.280 9.280 8.655 0.625 RESID 154 (L): N 117.780 117.780 118.359 -0.579 RESID 154 (L): HA 3.650 3.650 3.777 -0.127 RESID 154 (L): CA 58.200 58.200 57.297 0.902 RESID 154 (L): CB 41.400 41.400 40.820 0.580 RESID 154 (L): H 7.880 7.880 8.166 -0.286 RESID 155 (E): N 116.556 116.556 119.506 -2.950 RESID 155 (E): HA 4.050 4.050 3.869 0.181 RESID 155 (E): CA 58.900 58.900 58.917 -0.017 RESID 155 (E): CB 29.500 29.500 28.805 0.695 RESID 155 (E): H 6.910 6.910 7.508 -0.598 RESID 156 (F): N 121.800 121.800 117.194 4.606 RESID 156 (F): HA 4.120 4.120 4.160 -0.040 RESID 156 (F): CA 58.600 58.600 61.286 -2.686 RESID 156 (F): CB 40.900 40.900 38.348 2.552 RESID 156 (F): H 8.610 8.610 7.683 0.927 RESID 157 (M): N 111.800 111.800 116.060 -4.260 RESID 157 (M): HA 4.360 4.360 4.116 0.244 RESID 157 (M): CA 53.300 53.300 57.447 -4.147 RESID 157 (M): CB 32.500 32.500 32.275 0.225 RESID 157 (M): H 7.490 7.490 7.483 0.007 RESID 158 (K): N 121.970 121.970 116.437 5.533 RESID 158 (K): HA 3.950 3.950 4.059 -0.109 RESID 158 (K): CA 59.300 59.300 57.230 2.070 RESID 158 (K): CB 32.400 32.400 31.859 0.541 RESID 158 (K): H 7.110 7.110 7.389 -0.279 RESID 159 (D): N 116.800 116.800 121.502 -4.702 RESID 159 (D): HA 4.440 4.440 4.587 -0.147 RESID 159 (D): CA 54.900 54.900 55.436 -0.536 RESID 159 (D): CB 40.400 40.400 41.165 -0.765 RESID 159 (D): H 8.470 8.470 7.766 0.704 RESID 160 (V): N 119.800 119.800 118.798 1.002 RESID 160 (V): HA 3.790 3.790 4.506 -0.716 RESID 160 (V): CA 63.300 63.300 60.634 2.666 RESID 160 (V): CB 32.100 32.100 34.175 -2.075 RESID 160 (V): H 7.270 7.270 8.011 -0.741 N HA C CA CB H RESID 92 (K): 2.067 -0.068 ----- 0.435 2.105 0.482 RESID 93 (S): -0.274 -0.215 ----- 0.489 -0.529 0.016 RESID 94 (E): -1.919 -0.046 ----- -0.726 -0.355 -0.235 RESID 95 (E): 0.655 0.040 ----- -0.103 0.071 -0.261 RESID 96 (E): 0.099 0.133 ----- -0.128 0.730 0.324 RESID 97 (L): -1.326 0.064 ----- 0.390 0.037 -0.006 RESID 98 (S): 0.269 -0.097 ----- -0.467 -0.347 0.131 RESID 99 (D): -1.168 0.119 ----- 1.116 0.392 -0.524 RESID 100 (L): -1.937 -0.038 ----- 0.310 -0.571 -0.391 RESID 101 (F): 0.505 1.372 ----- 0.946 0.292 -0.113 RESID 102 (R): -3.520 0.052 ----- -0.690 0.224 -0.857 RESID 103 (M): -2.821 0.298 ----- -3.423 1.972 0.054 RESID 104 (F): -2.372 0.056 ----- -0.676 2.763 0.071 RESID 105 (D): -1.004 -0.311 ----- -1.773 -2.901 -0.650 RESID 106 (K): 1.616 -0.437 -63.774 1.832 -0.127 -0.898 RESID 107 (N): -4.186 0.008 ----- -1.335 -1.938 -0.075 RESID 108 (A): 1.920 0.067 ----- -0.387 -0.107 -0.036 RESID 109 (D): -0.366 0.140 ----- -1.461 -0.114 0.362 RESID 110 (G): 6.179 ----- ----- 0.343 ----- 2.034 RESID 111 (Y): -3.518 -0.011 ----- -1.021 1.833 -0.104 RESID 112 (I): 0.914 0.266 ----- -0.331 1.123 0.386 RESID 113 (D): -0.047 0.162 ----- -1.775 -1.561 0.446 RESID 114 (L): -7.881 -0.060 ----- 0.817 0.351 0.210 RESID 115 (D): -0.711 0.059 ----- -0.038 0.106 -1.024 RESID 116 (E): 1.182 0.557 ----- -0.535 -0.201 1.217 RESID 117 (L): -0.109 -0.053 ----- 0.553 -0.181 0.178 RESID 118 (K): -0.468 -0.161 ----- 1.754 0.817 0.078 RESID 119 (I): -1.051 -0.123 ----- 0.429 0.529 0.768 RESID 120 (M): 0.056 -0.673 ----- -1.828 -0.680 0.121 RESID 121 (L): -2.396 -0.093 ----- 0.252 0.911 0.791 RESID 122 (Q): 2.214 -0.172 ----- 0.274 -0.561 0.113 RESID 123 (A): 0.896 0.134 ----- -0.925 -0.312 -0.302 RESID 124 (T): -1.188 -0.295 ----- 2.026 1.574 -0.091 RESID 125 (G): -1.178 ----- ----- 0.669 ----- -0.076 RESID 126 (E): 0.786 0.080 ----- -4.245 1.066 -1.115 RESID 127 (T): 9.602 -0.348 ----- 2.483 -0.224 0.686 RESID 128 (I): 8.354 0.756 ----- -3.722 1.179 0.369 RESID 129 (T): 6.413 0.232 ----- -1.873 3.277 1.339 RESID 130 (E): -0.540 0.288 ----- -0.198 1.214 0.377 RESID 131 (D): -2.284 0.005 ----- 0.233 0.406 -0.664 RESID 132 (D): 0.017 -0.179 ----- 1.001 1.103 -0.071 RESID 133 (I): -3.144 -0.352 ----- 0.476 0.699 -0.326 RESID 134 (E): -1.510 -0.110 ----- 0.471 1.304 -0.278 RESID 135 (E): -4.028 0.154 ----- -0.439 -0.411 -0.060 RESID 136 (L): 0.176 0.058 ----- -0.585 -0.513 0.632 RESID 137 (M): -0.570 0.085 ----- -0.968 -1.911 -0.556 RESID 138 (K): -1.921 0.068 ----- -1.269 0.518 -0.448 RESID 139 (D): -0.561 0.062 ----- 0.113 2.503 0.152 RESID 140 (G): -4.971 ----- ----- 0.605 ----- 0.494 RESID 141 (D): -2.516 -0.615 ----- -0.048 -0.584 -0.089 RESID 142 (K): -0.033 0.072 ----- -0.602 0.935 -0.630 RESID 143 (N): -1.582 0.058 ----- -1.147 -2.014 0.181 RESID 144 (N): 0.792 -0.107 ----- 0.547 0.627 -0.195 RESID 145 (D): 4.538 0.144 ----- -1.007 -0.145 0.663 RESID 146 (G): 5.308 ----- ----- 0.486 ----- 1.579 RESID 147 (R): -2.321 -0.333 ----- -0.061 0.593 -0.497 RESID 148 (I): 3.206 0.176 ----- 2.060 3.680 0.255 RESID 149 (D): -0.797 0.084 ----- -3.204 -0.470 -0.329 RESID 150 (Y): -6.112 -0.660 ----- -0.577 0.007 0.066 RESID 151 (D): 1.793 -0.212 ----- -0.411 0.642 -1.181 RESID 152 (E): 0.692 -0.064 ----- 0.036 -0.057 1.357 RESID 153 (F): 3.193 -0.537 ----- 0.479 0.424 0.625 RESID 154 (L): -0.579 -0.127 ----- 0.902 0.580 -0.286 RESID 155 (E): -2.950 0.181 ----- -0.017 0.695 -0.598 RESID 156 (F): 4.606 -0.040 ----- -2.686 2.552 0.927 RESID 157 (M): -4.260 0.244 ----- -4.147 0.225 0.007 RESID 158 (K): 5.533 -0.109 ----- 2.070 0.541 -0.279 RESID 159 (D): -4.702 -0.147 ----- -0.536 -0.765 0.704 RESID 160 (V): 1.002 -0.716 ----- 2.666 -2.075 -0.741 DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 70 Average Difference: -0.074 +/- 3.671 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 75 Average Difference: 0.054 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 63.774 ppm Count: 1 Average Difference: 63.774 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 70 Average Difference: 0.253 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 65 Average Difference: -0.322 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 70 Average Difference: -0.018 +/- 0.719 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 111.920 11.910 RESID 91 (G): CA 45.000 45.000 45.609 -0.609 RESID 91 (G): H 6.020 6.020 8.296 -2.276 RESID 92 (K): N 121.100 121.100 122.152 -1.052 RESID 92 (K): HA 4.430 4.430 4.510 -0.080 RESID 92 (K): CA 56.000 56.000 56.348 -0.348 RESID 92 (K): CB 33.800 33.800 33.908 -0.108 RESID 92 (K): H 8.610 8.610 8.271 0.339 RESID 93 (S): N 117.190 117.190 116.808 0.382 RESID 93 (S): HA 4.470 4.470 4.717 -0.247 RESID 93 (S): CA 58.100 58.100 57.801 0.299 RESID 93 (S): CB 65.000 65.000 65.997 -0.997 RESID 93 (S): H 8.760 8.760 8.461 0.299 RESID 94 (E): N 122.350 122.350 124.929 -2.579 RESID 94 (E): HA 4.000 4.000 3.993 0.007 RESID 94 (E): CA 60.000 60.000 59.805 0.195 RESID 94 (E): CB 29.100 29.100 29.118 -0.018 RESID 94 (E): H 8.890 8.890 9.112 -0.222 RESID 95 (E): N 119.160 119.160 118.751 0.409 RESID 95 (E): HA 4.090 4.090 4.085 0.005 RESID 95 (E): CA 59.700 59.700 59.751 -0.051 RESID 95 (E): CB 29.200 29.200 29.225 -0.025 RESID 95 (E): H 8.610 8.610 8.959 -0.349 RESID 96 (E): N 120.300 120.300 119.850 0.450 RESID 96 (E): HA 4.290 4.290 4.107 0.183 RESID 96 (E): CA 59.000 59.000 58.930 0.070 RESID 96 (E): CB 30.200 30.200 29.497 0.703 RESID 96 (E): H 7.930 7.930 7.656 0.274 RESID 97 (L): N 119.340 119.340 119.695 -0.355 RESID 97 (L): HA 4.270 4.270 4.005 0.265 RESID 97 (L): CA 58.500 58.500 57.634 0.866 RESID 97 (L): CB 41.900 41.900 41.703 0.197 RESID 97 (L): H 8.520 8.520 7.799 0.721 RESID 98 (S): N 115.800 115.800 114.628 1.172 RESID 98 (S): HA 4.280 4.280 3.942 0.338 RESID 98 (S): CA 62.300 62.300 62.364 -0.064 RESID 98 (S): CB 62.500 62.500 62.911 -0.411 RESID 98 (S): H 8.700 8.700 8.510 0.190 RESID 99 (D): N 121.600 121.600 121.912 -0.312 RESID 99 (D): HA 4.700 4.700 4.547 0.153 RESID 99 (D): CA 58.500 58.500 57.108 1.393 RESID 99 (D): CB 41.400 41.400 40.978 0.422 RESID 99 (D): H 7.510 7.510 7.728 -0.218 RESID 100 (L): N 117.900 117.900 119.903 -2.003 RESID 100 (L): HA 4.150 4.150 4.221 -0.071 RESID 100 (L): CA 58.300 58.300 58.197 0.103 RESID 100 (L): CB 41.600 41.600 42.032 -0.433 RESID 100 (L): H 8.170 8.170 7.626 0.544 RESID 101 (F): N 120.490 120.490 118.967 1.523 RESID 101 (F): HA 4.270 4.270 2.596 1.674 RESID 101 (F): CA 62.200 62.200 61.359 0.841 RESID 101 (F): CB 39.200 39.200 38.588 0.612 RESID 101 (F): H 8.760 8.760 7.444 1.316 RESID 102 (R): N 115.520 115.520 117.031 -1.511 RESID 102 (R): HA 3.970 3.970 3.877 0.093 RESID 102 (R): CA 59.200 59.200 58.990 0.210 RESID 102 (R): CB 30.400 30.400 29.997 0.403 RESID 102 (R): H 7.470 7.470 7.730 -0.260 RESID 103 (M): N 114.150 114.150 117.623 -3.473 RESID 103 (M): HA 4.370 4.370 4.091 0.279 RESID 103 (M): CA 55.900 55.900 58.878 -2.978 RESID 103 (M): CB 34.300 34.300 32.533 1.767 RESID 103 (M): H 7.590 7.590 7.573 0.017 RESID 104 (F): N 115.060 115.060 119.411 -4.351 RESID 104 (F): HA 4.290 4.290 4.386 -0.096 RESID 104 (F): CA 59.400 59.400 60.379 -0.979 RESID 104 (F): CB 41.700 41.700 39.082 2.618 RESID 104 (F): H 7.380 7.380 7.873 -0.493 RESID 105 (D): N 116.710 116.710 117.543 -0.833 RESID 105 (D): HA 4.420 4.420 4.429 -0.009 RESID 105 (D): CA 52.400 52.400 54.103 -1.703 RESID 105 (D): CB 39.000 39.000 40.988 -1.988 RESID 105 (D): H 7.270 7.270 7.709 -0.439 RESID 106 (K): N 124.270 124.270 125.578 -1.308 RESID 106 (K): HA 4.030 4.030 4.065 -0.035 RESID 106 (K): C 113.428 113.428 177.818 -64.390 RESID 106 (K): CA 58.200 58.200 58.045 0.155 RESID 106 (K): CB 32.900 32.900 32.207 0.693 RESID 106 (K): H 7.510 7.510 8.330 -0.820 RESID 107 (N): N 113.600 113.600 116.883 -3.283 RESID 107 (N): HA 4.730 4.730 4.569 0.161 RESID 107 (N): CA 51.700 51.700 53.669 -1.969 RESID 107 (N): CB 36.900 36.900 39.623 -2.724 RESID 107 (N): H 8.000 8.000 7.937 0.063 RESID 108 (A): N 121.600 121.600 119.791 1.809 RESID 108 (A): HA 4.070 4.070 3.939 0.131 RESID 108 (A): CA 53.300 53.300 53.123 0.177 RESID 108 (A): CB 17.100 17.100 17.000 0.100 RESID 108 (A): H 7.810 7.810 8.543 -0.733 RESID 109 (D): N 118.480 118.480 118.661 -0.181 RESID 109 (D): HA 4.700 4.700 4.448 0.252 RESID 109 (D): CA 53.200 53.200 54.362 -1.163 RESID 109 (D): CB 41.000 41.000 40.974 0.026 RESID 109 (D): H 8.520 8.520 8.063 0.457 RESID 110 (G): N 112.250 112.250 105.904 6.346 RESID 110 (G): CA 45.000 45.000 44.822 0.178 RESID 110 (G): H 10.400 10.400 7.893 2.507 RESID 111 (Y): N 115.590 115.590 118.996 -3.406 RESID 111 (Y): HA 5.170 5.170 5.315 -0.145 RESID 111 (Y): CA 56.100 56.100 56.471 -0.371 RESID 111 (Y): CB 43.100 43.100 40.718 2.382 RESID 111 (Y): H 8.000 8.000 8.047 -0.047 RESID 112 (I): N 125.560 125.560 123.253 2.307 RESID 112 (I): HA 4.760 4.760 4.623 0.137 RESID 112 (I): CA 60.600 60.600 61.226 -0.626 RESID 112 (I): CB 39.000 39.000 39.016 -0.016 RESID 112 (I): H 9.830 9.830 9.424 0.406 RESID 113 (D): N 128.350 128.350 126.585 1.765 RESID 113 (D): HA 4.960 4.960 4.973 -0.013 RESID 113 (D): CA 52.000 52.000 52.144 -0.144 RESID 113 (D): CB 42.200 42.200 44.421 -2.221 RESID 113 (D): H 9.030 9.030 8.944 0.086 RESID 114 (L): N 118.300 118.300 124.305 -6.005 RESID 114 (L): HA 3.980 3.980 4.132 -0.152 RESID 114 (L): CA 58.800 58.800 57.778 1.022 RESID 114 (L): CB 42.600 42.600 42.387 0.213 RESID 114 (L): H 8.530 8.530 8.964 -0.434 RESID 115 (D): N 118.300 118.300 118.891 -0.591 RESID 115 (D): HA 4.370 4.370 4.326 0.044 RESID 115 (D): CA 58.000 58.000 58.033 -0.034 RESID 115 (D): CB 40.640 40.640 40.345 0.295 RESID 115 (D): H 7.920 7.920 9.074 -1.154 RESID 116 (E): N 121.400 121.400 120.630 0.770 RESID 116 (E): HA 4.630 4.630 4.035 0.595 RESID 116 (E): CA 58.500 58.500 58.971 -0.471 RESID 116 (E): CB 29.400 29.400 29.515 -0.115 RESID 116 (E): H 8.670 8.670 7.875 0.795 RESID 117 (L): N 121.200 121.200 121.293 -0.093 RESID 117 (L): HA 3.990 3.990 4.075 -0.085 RESID 117 (L): CA 58.460 58.460 57.479 0.981 RESID 117 (L): CB 42.050 42.050 42.267 -0.217 RESID 117 (L): H 8.670 8.670 8.398 0.272 RESID 118 (K): N 118.800 118.800 120.707 -1.907 RESID 118 (K): HA 3.820 3.820 3.948 -0.128 RESID 118 (K): CA 61.300 61.300 59.819 1.481 RESID 118 (K): CB 32.500 32.500 32.313 0.187 RESID 118 (K): H 8.610 8.610 8.157 0.453 RESID 119 (I): N 119.400 119.400 119.033 0.367 RESID 119 (I): HA 3.810 3.810 3.902 -0.092 RESID 119 (I): CA 65.100 65.100 64.059 1.041 RESID 119 (I): CB 38.200 38.200 36.880 1.320 RESID 119 (I): H 8.180 8.180 8.434 -0.254 RESID 120 (M): N 119.340 119.340 118.082 1.258 RESID 120 (M): HA 3.360 3.360 3.977 -0.617 RESID 120 (M): CA 57.100 57.100 59.103 -2.003 RESID 120 (M): CB 31.600 31.600 32.327 -0.727 RESID 120 (M): H 7.500 7.500 7.225 0.275 RESID 121 (L): N 117.920 117.920 120.243 -2.323 RESID 121 (L): HA 4.030 4.030 3.969 0.061 RESID 121 (L): CA 57.600 57.600 57.812 -0.212 RESID 121 (L): CB 41.700 41.700 41.588 0.112 RESID 121 (L): H 8.520 8.520 8.104 0.416 RESID 122 (Q): N 120.780 120.780 118.773 2.007 RESID 122 (Q): HA 4.110 4.110 3.942 0.168 RESID 122 (Q): CA 58.800 58.800 58.879 -0.079 RESID 122 (Q): CB 28.000 28.000 28.378 -0.378 RESID 122 (Q): H 8.810 8.810 8.842 -0.032 RESID 123 (A): N 121.220 121.220 120.983 0.237 RESID 123 (A): HA 4.300 4.300 4.112 0.188 RESID 123 (A): CA 53.600 53.600 54.503 -0.903 RESID 123 (A): CB 18.500 18.500 18.316 0.184 RESID 123 (A): H 7.580 7.580 7.605 -0.025 RESID 124 (T): N 106.720 106.720 108.547 -1.827 RESID 124 (T): HA 4.050 4.050 4.120 -0.070 RESID 124 (T): CA 64.200 64.200 63.579 0.621 RESID 124 (T): CB 71.300 71.300 69.567 1.734 RESID 124 (T): H 7.490 7.490 7.736 -0.246 RESID 125 (G): N 108.350 108.350 109.774 -1.424 RESID 125 (G): CA 45.600 45.600 44.726 0.874 RESID 125 (G): H 7.680 7.680 7.501 0.179 RESID 126 (E): N 120.100 120.100 122.184 -2.084 RESID 126 (E): HA 4.280 4.280 4.375 -0.095 RESID 126 (E): CA 55.200 55.200 56.484 -1.284 RESID 126 (E): CB 31.000 31.000 29.963 1.037 RESID 126 (E): H 7.500 7.500 8.461 -0.961 RESID 127 (T): N 119.830 119.830 114.577 5.253 RESID 127 (T): HA 4.170 4.170 4.292 -0.122 RESID 127 (T): CA 63.700 63.700 62.132 1.568 RESID 127 (T): CB 68.800 68.800 69.395 -0.595 RESID 127 (T): H 8.650 8.650 8.289 0.361 RESID 128 (I): N 128.630 128.630 123.609 5.021 RESID 128 (I): HA 4.640 4.640 4.368 0.272 RESID 128 (I): CA 57.700 57.700 59.728 -2.028 RESID 128 (I): CB 38.200 38.200 39.021 -0.821 RESID 128 (I): H 8.370 8.370 8.322 0.048 RESID 129 (T): N 119.830 119.830 117.317 2.513 RESID 129 (T): HA 4.750 4.750 4.274 0.476 RESID 129 (T): CA 59.700 59.700 60.564 -0.864 RESID 129 (T): CB 72.300 72.300 69.621 2.679 RESID 129 (T): H 9.680 9.680 8.171 1.509 RESID 130 (E): N 119.760 119.760 120.317 -0.557 RESID 130 (E): HA 4.030 4.030 4.240 -0.210 RESID 130 (E): CA 59.800 59.800 57.133 2.667 RESID 130 (E): CB 29.100 29.100 27.365 1.735 RESID 130 (E): H 8.920 8.920 8.861 0.059 RESID 131 (D): N 117.750 117.750 115.542 2.208 RESID 131 (D): HA 4.380 4.380 4.704 -0.324 RESID 131 (D): CA 57.300 57.300 54.935 2.365 RESID 131 (D): CB 40.800 40.800 41.393 -0.593 RESID 131 (D): H 7.830 7.830 8.186 -0.356 RESID 132 (D): N 119.880 119.880 121.782 -1.902 RESID 132 (D): HA 4.220 4.220 4.428 -0.208 RESID 132 (D): CA 58.200 58.200 56.798 1.402 RESID 132 (D): CB 42.100 42.100 40.938 1.162 RESID 132 (D): H 7.570 7.570 8.318 -0.748 RESID 133 (I): N 116.580 116.580 119.025 -2.445 RESID 133 (I): HA 3.340 3.340 3.696 -0.356 RESID 133 (I): CA 65.500 65.500 65.405 0.095 RESID 133 (I): CB 38.700 38.700 37.797 0.903 RESID 133 (I): H 7.180 7.180 7.483 -0.303 RESID 134 (E): N 117.740 117.740 120.937 -3.197 RESID 134 (E): HA 3.890 3.890 3.983 -0.093 RESID 134 (E): CA 59.600 59.600 59.630 -0.030 RESID 134 (E): CB 30.100 30.100 29.440 0.660 RESID 134 (E): H 8.150 8.150 7.811 0.339 RESID 135 (E): N 116.300 116.300 119.564 -3.264 RESID 135 (E): HA 4.220 4.220 4.045 0.175 RESID 135 (E): CA 58.900 58.900 59.072 -0.172 RESID 135 (E): CB 29.300 29.300 29.267 0.033 RESID 135 (E): H 8.430 8.430 8.001 0.429 RESID 136 (L): N 120.700 120.700 121.312 -0.612 RESID 136 (L): HA 4.260 4.260 4.146 0.114 RESID 136 (L): CA 57.400 57.400 57.848 -0.448 RESID 136 (L): CB 41.700 41.700 42.001 -0.301 RESID 136 (L): H 8.100 8.100 8.124 -0.024 RESID 137 (M): N 117.930 117.930 117.817 0.113 RESID 137 (M): HA 4.290 4.290 4.253 0.037 RESID 137 (M): CA 57.700 57.700 59.675 -1.975 RESID 137 (M): CB 30.600 30.600 32.339 -1.739 RESID 137 (M): H 8.180 8.180 8.159 0.021 RESID 138 (K): N 117.370 117.370 119.517 -2.147 RESID 138 (K): HA 4.070 4.070 4.105 -0.035 RESID 138 (K): CA 59.000 59.000 59.270 -0.270 RESID 138 (K): CB 32.600 32.600 31.938 0.662 RESID 138 (K): H 8.060 8.060 8.338 -0.278 RESID 139 (D): N 117.330 117.330 117.822 -0.492 RESID 139 (D): HA 4.380 4.380 4.239 0.141 RESID 139 (D): CA 56.700 56.700 56.957 -0.257 RESID 139 (D): CB 43.200 43.200 40.930 2.270 RESID 139 (D): H 7.650 7.650 7.687 -0.037 RESID 140 (G): N 101.850 101.850 104.955 -3.105 RESID 140 (G): CA 46.200 46.200 44.150 2.050 RESID 140 (G): H 7.850 7.850 6.868 0.982 RESID 141 (D): N 120.420 120.420 123.727 -3.307 RESID 141 (D): HA 4.570 4.570 4.580 -0.010 RESID 141 (D): CA 53.200 53.200 54.549 -1.349 RESID 141 (D): CB 39.500 39.500 39.998 -0.498 RESID 141 (D): H 8.500 8.500 8.216 0.284 RESID 142 (K): N 125.890 125.890 121.809 4.081 RESID 142 (K): HA 4.150 4.150 4.014 0.136 RESID 142 (K): CA 57.900 57.900 57.956 -0.056 RESID 142 (K): CB 33.000 33.000 32.641 0.359 RESID 142 (K): H 7.740 7.740 7.829 -0.089 RESID 143 (N): N 113.610 113.610 117.616 -4.006 RESID 143 (N): HA 4.800 4.800 4.779 0.021 RESID 143 (N): CA 51.700 51.700 52.064 -0.364 RESID 143 (N): CB 37.200 37.200 39.828 -2.628 RESID 143 (N): H 8.120 8.120 7.968 0.152 RESID 144 (N): N 115.900 115.900 123.986 -8.086 RESID 144 (N): HA 4.500 4.500 4.672 -0.172 RESID 144 (N): CA 55.100 55.100 53.442 1.658 RESID 144 (N): CB 37.800 37.800 38.667 -0.867 RESID 144 (N): H 7.720 7.720 8.872 -1.152 RESID 145 (D): N 118.570 118.570 125.161 -6.591 RESID 145 (D): HA 4.710 4.710 4.625 0.085 RESID 145 (D): CA 53.000 53.000 53.413 -0.413 RESID 145 (D): CB 41.000 41.000 40.485 0.515 RESID 145 (D): H 8.680 8.680 8.498 0.182 RESID 146 (G): N 112.940 112.940 109.384 3.556 RESID 146 (G): CA 45.700 45.700 45.167 0.533 RESID 146 (G): H 10.320 10.320 8.779 1.541 RESID 147 (R): N 115.440 115.440 119.312 -3.872 RESID 147 (R): HA 4.910 4.910 4.862 0.048 RESID 147 (R): CA 54.000 54.000 54.248 -0.248 RESID 147 (R): CB 34.400 34.400 34.148 0.252 RESID 147 (R): H 7.690 7.690 7.568 0.122 RESID 148 (I): N 126.090 126.090 121.635 4.455 RESID 148 (I): HA 5.050 5.050 5.119 -0.069 RESID 148 (I): CA 60.600 60.600 58.896 1.704 RESID 148 (I): CB 40.000 40.000 37.883 2.116 RESID 148 (I): H 9.430 9.430 8.725 0.705 RESID 149 (D): N 129.170 129.170 128.578 0.592 RESID 149 (D): HA 5.160 5.160 5.256 -0.096 RESID 149 (D): CA 52.500 52.500 53.459 -0.959 RESID 149 (D): CB 41.900 41.900 44.319 -2.420 RESID 149 (D): H 9.390 9.390 9.455 -0.065 RESID 150 (Y): N 118.600 118.600 121.951 -3.351 RESID 150 (Y): HA 3.380 3.380 3.454 -0.074 RESID 150 (Y): CA 62.200 62.200 62.250 -0.050 RESID 150 (Y): CB 38.200 38.200 38.452 -0.252 RESID 150 (Y): H 8.420 8.420 9.116 -0.696 RESID 151 (D): N 118.060 118.060 118.065 -0.005 RESID 151 (D): HA 4.080 4.080 4.334 -0.254 RESID 151 (D): CA 57.900 57.900 58.009 -0.109 RESID 151 (D): CB 40.600 40.600 40.485 0.115 RESID 151 (D): H 7.740 7.740 8.062 -0.322 RESID 152 (E): N 120.480 120.480 119.832 0.648 RESID 152 (E): HA 4.030 4.030 4.055 -0.025 RESID 152 (E): CA 58.700 58.700 59.094 -0.394 RESID 152 (E): CB 29.700 29.700 29.534 0.166 RESID 152 (E): H 8.880 8.880 8.202 0.678 RESID 153 (F): N 124.990 124.990 120.969 4.021 RESID 153 (F): HA 4.000 4.000 4.571 -0.571 RESID 153 (F): CA 61.800 61.800 61.504 0.296 RESID 153 (F): CB 39.800 39.800 39.368 0.432 RESID 153 (F): H 9.280 9.280 8.648 0.632 RESID 154 (L): N 117.780 117.780 118.383 -0.603 RESID 154 (L): HA 3.650 3.650 3.798 -0.148 RESID 154 (L): CA 58.200 58.200 57.954 0.246 RESID 154 (L): CB 41.400 41.400 40.863 0.537 RESID 154 (L): H 7.880 7.880 8.019 -0.139 RESID 155 (E): N 116.556 116.556 118.807 -2.251 RESID 155 (E): HA 4.050 4.050 4.052 -0.002 RESID 155 (E): CA 58.900 58.900 58.683 0.217 RESID 155 (E): CB 29.500 29.500 28.509 0.991 RESID 155 (E): H 6.910 6.910 7.558 -0.648 RESID 156 (F): N 121.800 121.800 119.691 2.109 RESID 156 (F): HA 4.120 4.120 4.289 -0.169 RESID 156 (F): CA 58.600 58.600 61.351 -2.751 RESID 156 (F): CB 40.900 40.900 38.423 2.477 RESID 156 (F): H 8.610 8.610 7.646 0.964 RESID 157 (M): N 111.800 111.800 115.721 -3.921 RESID 157 (M): HA 4.360 4.360 4.081 0.279 RESID 157 (M): CA 53.300 53.300 58.166 -4.866 RESID 157 (M): CB 32.500 32.500 32.218 0.283 RESID 157 (M): H 7.490 7.490 8.040 -0.550 RESID 158 (K): N 121.970 121.970 116.042 5.928 RESID 158 (K): HA 3.950 3.950 4.053 -0.103 RESID 158 (K): CA 59.300 59.300 57.763 1.537 RESID 158 (K): CB 32.400 32.400 32.140 0.260 RESID 158 (K): H 7.110 7.110 7.512 -0.402 RESID 159 (D): N 116.800 116.800 120.435 -3.635 RESID 159 (D): HA 4.440 4.440 4.587 -0.147 RESID 159 (D): CA 54.900 54.900 54.589 0.311 RESID 159 (D): CB 40.400 40.400 38.905 1.495 RESID 159 (D): H 8.470 8.470 7.728 0.742 RESID 160 (V): N 119.800 119.800 119.930 -0.130 RESID 160 (V): HA 3.790 3.790 3.769 0.021 RESID 160 (V): CA 63.300 63.300 64.927 -1.627 RESID 160 (V): CB 32.100 32.100 32.378 -0.278 RESID 160 (V): H 7.270 7.270 8.161 -0.891 N HA C CA CB H RESID 92 (K): -1.052 -0.080 ----- -0.348 -0.108 0.339 RESID 93 (S): 0.382 -0.247 ----- 0.299 -0.997 0.299 RESID 94 (E): -2.579 0.007 ----- 0.195 -0.018 -0.222 RESID 95 (E): 0.409 0.005 ----- -0.051 -0.025 -0.349 RESID 96 (E): 0.450 0.183 ----- 0.070 0.703 0.274 RESID 97 (L): -0.355 0.265 ----- 0.866 0.197 0.721 RESID 98 (S): 1.172 0.338 ----- -0.064 -0.411 0.190 RESID 99 (D): -0.312 0.153 ----- 1.393 0.422 -0.218 RESID 100 (L): -2.003 -0.071 ----- 0.103 -0.433 0.544 RESID 101 (F): 1.523 1.674 ----- 0.841 0.612 1.316 RESID 102 (R): -1.511 0.093 ----- 0.210 0.403 -0.260 RESID 103 (M): -3.473 0.279 ----- -2.978 1.767 0.017 RESID 104 (F): -4.351 -0.096 ----- -0.979 2.618 -0.493 RESID 105 (D): -0.833 -0.009 ----- -1.703 -1.988 -0.439 RESID 106 (K): -1.308 -0.035 -64.390 0.155 0.693 -0.820 RESID 107 (N): -3.283 0.161 ----- -1.969 -2.724 0.063 RESID 108 (A): 1.809 0.131 ----- 0.177 0.100 -0.733 RESID 109 (D): -0.181 0.252 ----- -1.163 0.026 0.457 RESID 110 (G): 6.346 ----- ----- 0.178 ----- 2.507 RESID 111 (Y): -3.406 -0.145 ----- -0.371 2.382 -0.047 RESID 112 (I): 2.307 0.137 ----- -0.626 -0.016 0.406 RESID 113 (D): 1.765 -0.013 ----- -0.144 -2.221 0.086 RESID 114 (L): -6.005 -0.152 ----- 1.022 0.213 -0.434 RESID 115 (D): -0.591 0.044 ----- -0.034 0.295 -1.154 RESID 116 (E): 0.770 0.595 ----- -0.471 -0.115 0.795 RESID 117 (L): -0.093 -0.085 ----- 0.981 -0.217 0.272 RESID 118 (K): -1.907 -0.128 ----- 1.481 0.187 0.453 RESID 119 (I): 0.367 -0.092 ----- 1.041 1.320 -0.254 RESID 120 (M): 1.258 -0.617 ----- -2.003 -0.727 0.275 RESID 121 (L): -2.323 0.061 ----- -0.212 0.112 0.416 RESID 122 (Q): 2.007 0.168 ----- -0.079 -0.378 -0.032 RESID 123 (A): 0.237 0.188 ----- -0.903 0.184 -0.025 RESID 124 (T): -1.827 -0.070 ----- 0.621 1.734 -0.246 RESID 125 (G): -1.424 ----- ----- 0.874 ----- 0.179 RESID 126 (E): -2.084 -0.095 ----- -1.284 1.037 -0.961 RESID 127 (T): 5.253 -0.122 ----- 1.568 -0.595 0.361 RESID 128 (I): 5.021 0.272 ----- -2.028 -0.821 0.048 RESID 129 (T): 2.513 0.476 ----- -0.864 2.679 1.509 RESID 130 (E): -0.557 -0.210 ----- 2.667 1.735 0.059 RESID 131 (D): 2.208 -0.324 ----- 2.365 -0.593 -0.356 RESID 132 (D): -1.902 -0.208 ----- 1.402 1.162 -0.748 RESID 133 (I): -2.445 -0.356 ----- 0.095 0.903 -0.303 RESID 134 (E): -3.197 -0.093 ----- -0.030 0.660 0.339 RESID 135 (E): -3.264 0.175 ----- -0.172 0.033 0.429 RESID 136 (L): -0.612 0.114 ----- -0.448 -0.301 -0.024 RESID 137 (M): 0.113 0.037 ----- -1.975 -1.739 0.021 RESID 138 (K): -2.147 -0.035 ----- -0.270 0.662 -0.278 RESID 139 (D): -0.492 0.141 ----- -0.257 2.270 -0.037 RESID 140 (G): -3.105 ----- ----- 2.050 ----- 0.982 RESID 141 (D): -3.307 -0.010 ----- -1.349 -0.498 0.284 RESID 142 (K): 4.081 0.136 ----- -0.056 0.359 -0.089 RESID 143 (N): -4.006 0.021 ----- -0.364 -2.628 0.152 RESID 144 (N): -8.086 -0.172 ----- 1.658 -0.867 -1.152 RESID 145 (D): -6.591 0.085 ----- -0.413 0.515 0.182 RESID 146 (G): 3.556 ----- ----- 0.533 ----- 1.541 RESID 147 (R): -3.872 0.048 ----- -0.248 0.252 0.122 RESID 148 (I): 4.455 -0.069 ----- 1.704 2.116 0.705 RESID 149 (D): 0.592 -0.096 ----- -0.959 -2.420 -0.065 RESID 150 (Y): -3.351 -0.074 ----- -0.050 -0.252 -0.696 RESID 151 (D): -0.005 -0.254 ----- -0.109 0.115 -0.322 RESID 152 (E): 0.648 -0.025 ----- -0.394 0.166 0.678 RESID 153 (F): 4.021 -0.571 ----- 0.296 0.432 0.632 RESID 154 (L): -0.603 -0.148 ----- 0.246 0.537 -0.139 RESID 155 (E): -2.251 -0.002 ----- 0.217 0.991 -0.648 RESID 156 (F): 2.109 -0.169 ----- -2.751 2.477 0.964 RESID 157 (M): -3.921 0.279 ----- -4.866 0.283 -0.550 RESID 158 (K): 5.928 -0.103 ----- 1.537 0.260 -0.402 RESID 159 (D): -3.635 -0.147 ----- 0.311 1.495 0.742 RESID 160 (V): -0.130 0.021 ----- -1.627 -0.278 -0.891 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 70 Average Difference: 0.360 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 75 Average Difference: 0.008 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 64.390 ppm Count: 1 Average Difference: 64.390 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 70 Average Difference: 0.115 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 65 Average Difference: -0.211 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 70 Average Difference: -0.053 +/- 0.699 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 107.879 15.951 RESID 91 (G): CA 45.000 45.000 45.877 -0.877 RESID 91 (G): H 6.020 6.020 8.979 -2.959 RESID 92 (K): N 121.100 121.100 118.367 2.733 RESID 92 (K): HA 4.430 4.430 4.764 -0.334 RESID 92 (K): CA 56.000 56.000 56.365 -0.365 RESID 92 (K): CB 33.800 33.800 35.083 -1.283 RESID 92 (K): H 8.610 8.610 8.612 -0.002 RESID 93 (S): N 117.190 117.190 113.143 4.047 RESID 93 (S): HA 4.470 4.470 4.573 -0.103 RESID 93 (S): CA 58.100 58.100 59.642 -1.542 RESID 93 (S): CB 65.000 65.000 63.384 1.616 RESID 93 (S): H 8.760 8.760 8.069 0.691 RESID 94 (E): N 122.350 122.350 122.277 0.073 RESID 94 (E): HA 4.000 4.000 4.244 -0.244 RESID 94 (E): CA 60.000 60.000 60.063 -0.063 RESID 94 (E): CB 29.100 29.100 29.518 -0.418 RESID 94 (E): H 8.890 8.890 8.725 0.165 RESID 95 (E): N 119.160 119.160 117.636 1.524 RESID 95 (E): HA 4.090 4.090 4.102 -0.012 RESID 95 (E): CA 59.700 59.700 59.937 -0.237 RESID 95 (E): CB 29.200 29.200 29.413 -0.213 RESID 95 (E): H 8.610 8.610 8.581 0.029 RESID 96 (E): N 120.300 120.300 119.932 0.368 RESID 96 (E): HA 4.290 4.290 4.177 0.113 RESID 96 (E): CA 59.000 59.000 59.282 -0.283 RESID 96 (E): CB 30.200 30.200 29.038 1.162 RESID 96 (E): H 7.930 7.930 8.242 -0.312 RESID 97 (L): N 119.340 119.340 120.633 -1.293 RESID 97 (L): HA 4.270 4.270 4.110 0.160 RESID 97 (L): CA 58.500 58.500 58.571 -0.070 RESID 97 (L): CB 41.900 41.900 41.673 0.227 RESID 97 (L): H 8.520 8.520 8.842 -0.322 RESID 98 (S): N 115.800 115.800 115.514 0.286 RESID 98 (S): HA 4.280 4.280 4.321 -0.041 RESID 98 (S): CA 62.300 62.300 63.116 -0.816 RESID 98 (S): CB 62.500 62.500 62.766 -0.266 RESID 98 (S): H 8.700 8.700 8.815 -0.115 RESID 99 (D): N 121.600 121.600 122.505 -0.905 RESID 99 (D): HA 4.700 4.700 4.490 0.210 RESID 99 (D): CA 58.500 58.500 57.278 1.222 RESID 99 (D): CB 41.400 41.400 40.977 0.423 RESID 99 (D): H 7.510 7.510 7.671 -0.161 RESID 100 (L): N 117.900 117.900 120.012 -2.112 RESID 100 (L): HA 4.150 4.150 4.125 0.025 RESID 100 (L): CA 58.300 58.300 57.801 0.499 RESID 100 (L): CB 41.600 41.600 42.008 -0.408 RESID 100 (L): H 8.170 8.170 8.185 -0.015 RESID 101 (F): N 120.490 120.490 119.962 0.528 RESID 101 (F): HA 4.270 4.270 2.905 1.365 RESID 101 (F): CA 62.200 62.200 61.271 0.929 RESID 101 (F): CB 39.200 39.200 38.752 0.448 RESID 101 (F): H 8.760 8.760 8.986 -0.226 RESID 102 (R): N 115.520 115.520 119.491 -3.971 RESID 102 (R): HA 3.970 3.970 3.907 0.063 RESID 102 (R): CA 59.200 59.200 58.102 1.098 RESID 102 (R): CB 30.400 30.400 29.469 0.931 RESID 102 (R): H 7.470 7.470 7.963 -0.493 RESID 103 (M): N 114.150 114.150 116.949 -2.799 RESID 103 (M): HA 4.370 4.370 3.976 0.394 RESID 103 (M): CA 55.900 55.900 59.090 -3.190 RESID 103 (M): CB 34.300 34.300 32.384 1.916 RESID 103 (M): H 7.590 7.590 7.812 -0.222 RESID 104 (F): N 115.060 115.060 119.109 -4.049 RESID 104 (F): HA 4.290 4.290 4.440 -0.150 RESID 104 (F): CA 59.400 59.400 59.827 -0.427 RESID 104 (F): CB 41.700 41.700 39.234 2.466 RESID 104 (F): H 7.380 7.380 7.469 -0.089 RESID 105 (D): N 116.710 116.710 118.559 -1.849 RESID 105 (D): HA 4.420 4.420 4.968 -0.548 RESID 105 (D): CA 52.400 52.400 52.692 -0.292 RESID 105 (D): CB 39.000 39.000 39.049 -0.049 RESID 105 (D): H 7.270 7.270 8.252 -0.982 RESID 106 (K): N 124.270 124.270 124.551 -0.281 RESID 106 (K): HA 4.030 4.030 4.020 0.010 RESID 106 (K): C 113.428 113.428 177.738 -64.310 RESID 106 (K): CA 58.200 58.200 58.593 -0.392 RESID 106 (K): CB 32.900 32.900 32.346 0.554 RESID 106 (K): H 7.510 7.510 8.099 -0.589 RESID 107 (N): N 113.600 113.600 115.627 -2.027 RESID 107 (N): HA 4.730 4.730 4.627 0.103 RESID 107 (N): CA 51.700 51.700 52.983 -1.284 RESID 107 (N): CB 36.900 36.900 38.673 -1.773 RESID 107 (N): H 8.000 8.000 8.244 -0.244 RESID 108 (A): N 121.600 121.600 119.364 2.236 RESID 108 (A): HA 4.070 4.070 4.108 -0.038 RESID 108 (A): CA 53.300 53.300 53.408 -0.108 RESID 108 (A): CB 17.100 17.100 16.773 0.327 RESID 108 (A): H 7.810 7.810 7.478 0.332 RESID 109 (D): N 118.480 118.480 117.833 0.647 RESID 109 (D): HA 4.700 4.700 4.483 0.217 RESID 109 (D): CA 53.200 53.200 54.867 -1.667 RESID 109 (D): CB 41.000 41.000 41.419 -0.419 RESID 109 (D): H 8.520 8.520 8.285 0.235 RESID 110 (G): N 112.250 112.250 107.445 4.805 RESID 110 (G): CA 45.000 45.000 44.801 0.199 RESID 110 (G): H 10.400 10.400 8.893 1.507 RESID 111 (Y): N 115.590 115.590 118.996 -3.406 RESID 111 (Y): HA 5.170 5.170 5.238 -0.068 RESID 111 (Y): CA 56.100 56.100 56.840 -0.740 RESID 111 (Y): CB 43.100 43.100 41.572 1.528 RESID 111 (Y): H 8.000 8.000 8.456 -0.456 RESID 112 (I): N 125.560 125.560 123.259 2.301 RESID 112 (I): HA 4.760 4.760 4.138 0.622 RESID 112 (I): CA 60.600 60.600 61.673 -1.073 RESID 112 (I): CB 39.000 39.000 38.288 0.712 RESID 112 (I): H 9.830 9.830 9.248 0.582 RESID 113 (D): N 128.350 128.350 128.133 0.217 RESID 113 (D): HA 4.960 4.960 5.026 -0.066 RESID 113 (D): CA 52.000 52.000 53.428 -1.428 RESID 113 (D): CB 42.200 42.200 42.896 -0.696 RESID 113 (D): H 9.030 9.030 9.205 -0.175 RESID 114 (L): N 118.300 118.300 121.897 -3.597 RESID 114 (L): HA 3.980 3.980 4.009 -0.029 RESID 114 (L): CA 58.800 58.800 58.431 0.369 RESID 114 (L): CB 42.600 42.600 41.651 0.949 RESID 114 (L): H 8.530 8.530 8.611 -0.081 RESID 115 (D): N 118.300 118.300 119.510 -1.210 RESID 115 (D): HA 4.370 4.370 4.191 0.179 RESID 115 (D): CA 58.000 58.000 57.709 0.291 RESID 115 (D): CB 40.640 40.640 40.447 0.193 RESID 115 (D): H 7.920 7.920 8.451 -0.531 RESID 116 (E): N 121.400 121.400 120.666 0.734 RESID 116 (E): HA 4.630 4.630 4.044 0.586 RESID 116 (E): CA 58.500 58.500 58.977 -0.478 RESID 116 (E): CB 29.400 29.400 29.456 -0.056 RESID 116 (E): H 8.670 8.670 8.083 0.587 RESID 117 (L): N 121.200 121.200 121.039 0.161 RESID 117 (L): HA 3.990 3.990 4.091 -0.101 RESID 117 (L): CA 58.460 58.460 58.070 0.390 RESID 117 (L): CB 42.050 42.050 42.100 -0.050 RESID 117 (L): H 8.670 8.670 8.173 0.497 RESID 118 (K): N 118.800 118.800 119.659 -0.859 RESID 118 (K): HA 3.820 3.820 3.902 -0.082 RESID 118 (K): CA 61.300 61.300 60.085 1.215 RESID 118 (K): CB 32.500 32.500 32.242 0.258 RESID 118 (K): H 8.610 8.610 8.009 0.601 RESID 119 (I): N 119.400 119.400 119.138 0.262 RESID 119 (I): HA 3.810 3.810 3.644 0.166 RESID 119 (I): CA 65.100 65.100 65.258 -0.158 RESID 119 (I): CB 38.200 38.200 37.909 0.291 RESID 119 (I): H 8.180 8.180 7.548 0.632 RESID 120 (M): N 119.340 119.340 117.610 1.730 RESID 120 (M): HA 3.360 3.360 4.158 -0.798 RESID 120 (M): CA 57.100 57.100 58.811 -1.711 RESID 120 (M): CB 31.600 31.600 32.321 -0.721 RESID 120 (M): H 7.500 7.500 7.365 0.135 RESID 121 (L): N 117.920 117.920 121.850 -3.930 RESID 121 (L): HA 4.030 4.030 4.052 -0.022 RESID 121 (L): CA 57.600 57.600 57.886 -0.286 RESID 121 (L): CB 41.700 41.700 40.388 1.312 RESID 121 (L): H 8.520 8.520 8.895 -0.375 RESID 122 (Q): N 120.780 120.780 118.922 1.858 RESID 122 (Q): HA 4.110 4.110 4.221 -0.111 RESID 122 (Q): CA 58.800 58.800 58.649 0.151 RESID 122 (Q): CB 28.000 28.000 28.657 -0.656 RESID 122 (Q): H 8.810 8.810 8.301 0.509 RESID 123 (A): N 121.220 121.220 119.266 1.954 RESID 123 (A): HA 4.300 4.300 4.176 0.124 RESID 123 (A): CA 53.600 53.600 54.188 -0.588 RESID 123 (A): CB 18.500 18.500 18.537 -0.037 RESID 123 (A): H 7.580 7.580 7.354 0.226 RESID 124 (T): N 106.720 106.720 112.755 -6.035 RESID 124 (T): HA 4.050 4.050 4.088 -0.038 RESID 124 (T): CA 64.200 64.200 64.914 -0.714 RESID 124 (T): CB 71.300 71.300 69.488 1.812 RESID 124 (T): H 7.490 7.490 7.739 -0.249 RESID 125 (G): N 108.350 108.350 108.872 -0.522 RESID 125 (G): CA 45.600 45.600 45.192 0.408 RESID 125 (G): H 7.680 7.680 8.028 -0.348 RESID 126 (E): N 120.100 120.100 122.012 -1.912 RESID 126 (E): HA 4.280 4.280 3.881 0.399 RESID 126 (E): CA 55.200 55.200 58.781 -3.581 RESID 126 (E): CB 31.000 31.000 28.675 2.325 RESID 126 (E): H 7.500 7.500 8.584 -1.084 RESID 127 (T): N 119.830 119.830 117.676 2.154 RESID 127 (T): HA 4.170 4.170 4.540 -0.370 RESID 127 (T): CA 63.700 63.700 61.312 2.388 RESID 127 (T): CB 68.800 68.800 69.932 -1.132 RESID 127 (T): H 8.650 8.650 8.177 0.473 RESID 128 (I): N 128.630 128.630 125.506 3.124 RESID 128 (I): HA 4.640 4.640 4.354 0.286 RESID 128 (I): CA 57.700 57.700 59.064 -1.364 RESID 128 (I): CB 38.200 38.200 39.620 -1.419 RESID 128 (I): H 8.370 8.370 8.349 0.021 RESID 129 (T): N 119.830 119.830 118.694 1.136 RESID 129 (T): HA 4.750 4.750 4.395 0.355 RESID 129 (T): CA 59.700 59.700 60.471 -0.771 RESID 129 (T): CB 72.300 72.300 70.183 2.117 RESID 129 (T): H 9.680 9.680 8.206 1.474 RESID 130 (E): N 119.760 119.760 121.162 -1.402 RESID 130 (E): HA 4.030 4.030 3.963 0.067 RESID 130 (E): CA 59.800 59.800 60.145 -0.346 RESID 130 (E): CB 29.100 29.100 28.966 0.134 RESID 130 (E): H 8.920 8.920 8.901 0.019 RESID 131 (D): N 117.750 117.750 116.714 1.036 RESID 131 (D): HA 4.380 4.380 4.439 -0.059 RESID 131 (D): CA 57.300 57.300 57.715 -0.415 RESID 131 (D): CB 40.800 40.800 39.656 1.144 RESID 131 (D): H 7.830 7.830 8.680 -0.850 RESID 132 (D): N 119.880 119.880 120.768 -0.888 RESID 132 (D): HA 4.220 4.220 4.416 -0.196 RESID 132 (D): CA 58.200 58.200 57.240 0.960 RESID 132 (D): CB 42.100 42.100 40.972 1.128 RESID 132 (D): H 7.570 7.570 7.895 -0.325 RESID 133 (I): N 116.580 116.580 119.934 -3.354 RESID 133 (I): HA 3.340 3.340 3.650 -0.310 RESID 133 (I): CA 65.500 65.500 65.372 0.128 RESID 133 (I): CB 38.700 38.700 37.882 0.818 RESID 133 (I): H 7.180 7.180 7.598 -0.418 RESID 134 (E): N 117.740 117.740 121.060 -3.320 RESID 134 (E): HA 3.890 3.890 3.879 0.011 RESID 134 (E): CA 59.600 59.600 59.995 -0.395 RESID 134 (E): CB 30.100 30.100 29.642 0.458 RESID 134 (E): H 8.150 8.150 8.487 -0.337 RESID 135 (E): N 116.300 116.300 119.551 -3.251 RESID 135 (E): HA 4.220 4.220 4.057 0.163 RESID 135 (E): CA 58.900 58.900 59.217 -0.317 RESID 135 (E): CB 29.300 29.300 29.321 -0.021 RESID 135 (E): H 8.430 8.430 8.756 -0.326 RESID 136 (L): N 120.700 120.700 121.222 -0.522 RESID 136 (L): HA 4.260 4.260 4.134 0.126 RESID 136 (L): CA 57.400 57.400 57.944 -0.544 RESID 136 (L): CB 41.700 41.700 42.038 -0.338 RESID 136 (L): H 8.100 8.100 8.118 -0.018 RESID 137 (M): N 117.930 117.930 117.141 0.789 RESID 137 (M): HA 4.290 4.290 4.197 0.093 RESID 137 (M): CA 57.700 57.700 59.180 -1.480 RESID 137 (M): CB 30.600 30.600 32.741 -2.141 RESID 137 (M): H 8.180 8.180 7.806 0.374 RESID 138 (K): N 117.370 117.370 118.727 -1.357 RESID 138 (K): HA 4.070 4.070 4.027 0.043 RESID 138 (K): CA 59.000 59.000 59.062 -0.062 RESID 138 (K): CB 32.600 32.600 32.139 0.461 RESID 138 (K): H 8.060 8.060 8.562 -0.502 RESID 139 (D): N 117.330 117.330 117.211 0.119 RESID 139 (D): HA 4.380 4.380 4.385 -0.005 RESID 139 (D): CA 56.700 56.700 56.325 0.375 RESID 139 (D): CB 43.200 43.200 41.024 2.176 RESID 139 (D): H 7.650 7.650 7.896 -0.246 RESID 140 (G): N 101.850 101.850 102.967 -1.117 RESID 140 (G): CA 46.200 46.200 44.101 2.099 RESID 140 (G): H 7.850 7.850 7.511 0.339 RESID 141 (D): N 120.420 120.420 121.519 -1.099 RESID 141 (D): HA 4.570 4.570 4.941 -0.371 RESID 141 (D): CA 53.200 53.200 54.479 -1.279 RESID 141 (D): CB 39.500 39.500 41.162 -1.662 RESID 141 (D): H 8.500 8.500 7.936 0.564 RESID 142 (K): N 125.890 125.890 125.003 0.887 RESID 142 (K): HA 4.150 4.150 4.359 -0.209 RESID 142 (K): CA 57.900 57.900 57.221 0.679 RESID 142 (K): CB 33.000 33.000 32.839 0.161 RESID 142 (K): H 7.740 7.740 8.240 -0.500 RESID 143 (N): N 113.610 113.610 117.371 -3.761 RESID 143 (N): HA 4.800 4.800 4.748 0.052 RESID 143 (N): CA 51.700 51.700 52.930 -1.230 RESID 143 (N): CB 37.200 37.200 38.898 -1.698 RESID 143 (N): H 8.120 8.120 7.904 0.216 RESID 144 (N): N 115.900 115.900 115.980 -0.080 RESID 144 (N): HA 4.500 4.500 4.470 0.030 RESID 144 (N): CA 55.100 55.100 54.256 0.844 RESID 144 (N): CB 37.800 37.800 37.380 0.420 RESID 144 (N): H 7.720 7.720 8.243 -0.523 RESID 145 (D): N 118.570 118.570 115.923 2.647 RESID 145 (D): HA 4.710 4.710 4.722 -0.012 RESID 145 (D): CA 53.000 53.000 53.380 -0.380 RESID 145 (D): CB 41.000 41.000 41.059 -0.059 RESID 145 (D): H 8.680 8.680 8.671 0.009 RESID 146 (G): N 112.940 112.940 108.161 4.779 RESID 146 (G): CA 45.700 45.700 45.462 0.238 RESID 146 (G): H 10.320 10.320 8.048 2.272 RESID 147 (R): N 115.440 115.440 118.444 -3.004 RESID 147 (R): HA 4.910 4.910 4.883 0.027 RESID 147 (R): CA 54.000 54.000 53.962 0.038 RESID 147 (R): CB 34.400 34.400 33.960 0.440 RESID 147 (R): H 7.690 7.690 8.356 -0.666 RESID 148 (I): N 126.090 126.090 121.883 4.207 RESID 148 (I): HA 5.050 5.050 4.622 0.428 RESID 148 (I): CA 60.600 60.600 58.380 2.220 RESID 148 (I): CB 40.000 40.000 38.253 1.747 RESID 148 (I): H 9.430 9.430 8.291 1.139 RESID 149 (D): N 129.170 129.170 128.672 0.498 RESID 149 (D): HA 5.160 5.160 5.186 -0.026 RESID 149 (D): CA 52.500 52.500 53.075 -0.575 RESID 149 (D): CB 41.900 41.900 43.854 -1.954 RESID 149 (D): H 9.390 9.390 8.939 0.451 RESID 150 (Y): N 118.600 118.600 122.206 -3.606 RESID 150 (Y): HA 3.380 3.380 3.470 -0.090 RESID 150 (Y): CA 62.200 62.200 62.045 0.155 RESID 150 (Y): CB 38.200 38.200 38.299 -0.099 RESID 150 (Y): H 8.420 8.420 8.869 -0.449 RESID 151 (D): N 118.060 118.060 118.591 -0.531 RESID 151 (D): HA 4.080 4.080 4.288 -0.208 RESID 151 (D): CA 57.900 57.900 58.625 -0.725 RESID 151 (D): CB 40.600 40.600 40.609 -0.009 RESID 151 (D): H 7.740 7.740 8.743 -1.003 RESID 152 (E): N 120.480 120.480 118.931 1.549 RESID 152 (E): HA 4.030 4.030 4.157 -0.127 RESID 152 (E): CA 58.700 58.700 58.897 -0.197 RESID 152 (E): CB 29.700 29.700 29.801 -0.101 RESID 152 (E): H 8.880 8.880 8.320 0.560 RESID 153 (F): N 124.990 124.990 121.415 3.575 RESID 153 (F): HA 4.000 4.000 4.281 -0.281 RESID 153 (F): CA 61.800 61.800 61.338 0.462 RESID 153 (F): CB 39.800 39.800 39.447 0.353 RESID 153 (F): H 9.280 9.280 8.575 0.705 RESID 154 (L): N 117.780 117.780 117.320 0.460 RESID 154 (L): HA 3.650 3.650 3.753 -0.103 RESID 154 (L): CA 58.200 58.200 57.705 0.495 RESID 154 (L): CB 41.400 41.400 41.250 0.150 RESID 154 (L): H 7.880 7.880 7.974 -0.094 RESID 155 (E): N 116.556 116.556 118.852 -2.296 RESID 155 (E): HA 4.050 4.050 3.926 0.124 RESID 155 (E): CA 58.900 58.900 58.857 0.043 RESID 155 (E): CB 29.500 29.500 29.168 0.332 RESID 155 (E): H 6.910 6.910 8.278 -1.368 RESID 156 (F): N 121.800 121.800 117.847 3.953 RESID 156 (F): HA 4.120 4.120 4.159 -0.039 RESID 156 (F): CA 58.600 58.600 60.973 -2.373 RESID 156 (F): CB 40.900 40.900 38.827 2.073 RESID 156 (F): H 8.610 8.610 7.671 0.939 RESID 157 (M): N 111.800 111.800 115.162 -3.362 RESID 157 (M): HA 4.360 4.360 4.503 -0.143 RESID 157 (M): CA 53.300 53.300 54.103 -0.804 RESID 157 (M): CB 32.500 32.500 31.875 0.625 RESID 157 (M): H 7.490 7.490 7.640 -0.150 RESID 158 (K): N 121.970 121.970 121.452 0.518 RESID 158 (K): HA 3.950 3.950 4.125 -0.175 RESID 158 (K): CA 59.300 59.300 58.399 0.901 RESID 158 (K): CB 32.400 32.400 32.845 -0.445 RESID 158 (K): H 7.110 7.110 7.744 -0.634 RESID 159 (D): N 116.800 116.800 119.107 -2.307 RESID 159 (D): HA 4.440 4.440 4.849 -0.409 RESID 159 (D): CA 54.900 54.900 53.625 1.275 RESID 159 (D): CB 40.400 40.400 40.367 0.033 RESID 159 (D): H 8.470 8.470 8.500 -0.030 RESID 160 (V): N 119.800 119.800 120.610 -0.810 RESID 160 (V): HA 3.790 3.790 4.388 -0.598 RESID 160 (V): CA 63.300 63.300 62.080 1.220 RESID 160 (V): CB 32.100 32.100 33.242 -1.142 RESID 160 (V): H 7.270 7.270 8.332 -1.062 N HA C CA CB H RESID 92 (K): 2.733 -0.334 ----- -0.365 -1.283 -0.002 RESID 93 (S): 4.047 -0.103 ----- -1.542 1.616 0.691 RESID 94 (E): 0.073 -0.244 ----- -0.063 -0.418 0.165 RESID 95 (E): 1.524 -0.012 ----- -0.237 -0.213 0.029 RESID 96 (E): 0.368 0.113 ----- -0.283 1.162 -0.312 RESID 97 (L): -1.293 0.160 ----- -0.070 0.227 -0.322 RESID 98 (S): 0.286 -0.041 ----- -0.816 -0.266 -0.115 RESID 99 (D): -0.905 0.210 ----- 1.222 0.423 -0.161 RESID 100 (L): -2.112 0.025 ----- 0.499 -0.408 -0.015 RESID 101 (F): 0.528 1.365 ----- 0.929 0.448 -0.226 RESID 102 (R): -3.971 0.063 ----- 1.098 0.931 -0.493 RESID 103 (M): -2.799 0.394 ----- -3.190 1.916 -0.222 RESID 104 (F): -4.049 -0.150 ----- -0.427 2.466 -0.089 RESID 105 (D): -1.849 -0.548 ----- -0.292 -0.049 -0.982 RESID 106 (K): -0.281 0.010 -64.310 -0.392 0.554 -0.589 RESID 107 (N): -2.027 0.103 ----- -1.284 -1.773 -0.244 RESID 108 (A): 2.236 -0.038 ----- -0.108 0.327 0.332 RESID 109 (D): 0.647 0.217 ----- -1.667 -0.419 0.235 RESID 110 (G): 4.805 ----- ----- 0.199 ----- 1.507 RESID 111 (Y): -3.406 -0.068 ----- -0.740 1.528 -0.456 RESID 112 (I): 2.301 0.622 ----- -1.073 0.712 0.582 RESID 113 (D): 0.217 -0.066 ----- -1.428 -0.696 -0.175 RESID 114 (L): -3.597 -0.029 ----- 0.369 0.949 -0.081 RESID 115 (D): -1.210 0.179 ----- 0.291 0.193 -0.531 RESID 116 (E): 0.734 0.586 ----- -0.478 -0.056 0.587 RESID 117 (L): 0.161 -0.101 ----- 0.390 -0.050 0.497 RESID 118 (K): -0.859 -0.082 ----- 1.215 0.258 0.601 RESID 119 (I): 0.262 0.166 ----- -0.158 0.291 0.632 RESID 120 (M): 1.730 -0.798 ----- -1.711 -0.721 0.135 RESID 121 (L): -3.930 -0.022 ----- -0.286 1.312 -0.375 RESID 122 (Q): 1.858 -0.111 ----- 0.151 -0.656 0.509 RESID 123 (A): 1.954 0.124 ----- -0.588 -0.037 0.226 RESID 124 (T): -6.035 -0.038 ----- -0.714 1.812 -0.249 RESID 125 (G): -0.522 ----- ----- 0.408 ----- -0.348 RESID 126 (E): -1.912 0.399 ----- -3.581 2.325 -1.084 RESID 127 (T): 2.154 -0.370 ----- 2.388 -1.132 0.473 RESID 128 (I): 3.124 0.286 ----- -1.364 -1.419 0.021 RESID 129 (T): 1.136 0.355 ----- -0.771 2.117 1.474 RESID 130 (E): -1.402 0.067 ----- -0.346 0.134 0.019 RESID 131 (D): 1.036 -0.059 ----- -0.415 1.144 -0.850 RESID 132 (D): -0.888 -0.196 ----- 0.960 1.128 -0.325 RESID 133 (I): -3.354 -0.310 ----- 0.128 0.818 -0.418 RESID 134 (E): -3.320 0.011 ----- -0.395 0.458 -0.337 RESID 135 (E): -3.251 0.163 ----- -0.317 -0.021 -0.326 RESID 136 (L): -0.522 0.126 ----- -0.544 -0.338 -0.018 RESID 137 (M): 0.789 0.093 ----- -1.480 -2.141 0.374 RESID 138 (K): -1.357 0.043 ----- -0.062 0.461 -0.502 RESID 139 (D): 0.119 -0.005 ----- 0.375 2.176 -0.246 RESID 140 (G): -1.117 ----- ----- 2.099 ----- 0.339 RESID 141 (D): -1.099 -0.371 ----- -1.279 -1.662 0.564 RESID 142 (K): 0.887 -0.209 ----- 0.679 0.161 -0.500 RESID 143 (N): -3.761 0.052 ----- -1.230 -1.698 0.216 RESID 144 (N): -0.080 0.030 ----- 0.844 0.420 -0.523 RESID 145 (D): 2.647 -0.012 ----- -0.380 -0.059 0.009 RESID 146 (G): 4.779 ----- ----- 0.238 ----- 2.272 RESID 147 (R): -3.004 0.027 ----- 0.038 0.440 -0.666 RESID 148 (I): 4.207 0.428 ----- 2.220 1.747 1.139 RESID 149 (D): 0.498 -0.026 ----- -0.575 -1.954 0.451 RESID 150 (Y): -3.606 -0.090 ----- 0.155 -0.099 -0.449 RESID 151 (D): -0.531 -0.208 ----- -0.725 -0.009 -1.003 RESID 152 (E): 1.549 -0.127 ----- -0.197 -0.101 0.560 RESID 153 (F): 3.575 -0.281 ----- 0.462 0.353 0.705 RESID 154 (L): 0.460 -0.103 ----- 0.495 0.150 -0.094 RESID 155 (E): -2.296 0.124 ----- 0.043 0.332 -1.368 RESID 156 (F): 3.953 -0.039 ----- -2.373 2.073 0.939 RESID 157 (M): -3.362 -0.143 ----- -0.804 0.625 -0.150 RESID 158 (K): 0.518 -0.175 ----- 0.901 -0.445 -0.634 RESID 159 (D): -2.307 -0.409 ----- 1.275 0.033 -0.030 RESID 160 (V): -0.810 -0.598 ----- 1.220 -1.142 -1.062 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 70 Average Difference: 0.043 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 75 Average Difference: 0.033 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 64.310 ppm Count: 1 Average Difference: 64.310 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 70 Average Difference: 0.205 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 65 Average Difference: -0.230 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 70 Average Difference: 0.046 +/- 0.723 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 115.574 8.256 RESID 91 (G): CA 45.000 45.000 46.495 -1.495 RESID 91 (G): H 6.020 6.020 8.596 -2.576 RESID 92 (K): N 121.100 121.100 123.400 -2.300 RESID 92 (K): HA 4.430 4.430 4.611 -0.181 RESID 92 (K): CA 56.000 56.000 55.410 0.590 RESID 92 (K): CB 33.800 33.800 33.613 0.187 RESID 92 (K): H 8.610 8.610 7.971 0.639 RESID 93 (S): N 117.190 117.190 115.880 1.310 RESID 93 (S): HA 4.470 4.470 4.756 -0.286 RESID 93 (S): CA 58.100 58.100 57.191 0.909 RESID 93 (S): CB 65.000 65.000 64.986 0.014 RESID 93 (S): H 8.760 8.760 8.779 -0.019 RESID 94 (E): N 122.350 122.350 121.462 0.888 RESID 94 (E): HA 4.000 4.000 4.076 -0.076 RESID 94 (E): CA 60.000 60.000 60.000 -0.000 RESID 94 (E): CB 29.100 29.100 29.341 -0.241 RESID 94 (E): H 8.890 8.890 9.054 -0.164 RESID 95 (E): N 119.160 119.160 118.439 0.721 RESID 95 (E): HA 4.090 4.090 4.109 -0.019 RESID 95 (E): CA 59.700 59.700 59.712 -0.012 RESID 95 (E): CB 29.200 29.200 29.247 -0.047 RESID 95 (E): H 8.610 8.610 8.801 -0.191 RESID 96 (E): N 120.300 120.300 119.958 0.342 RESID 96 (E): HA 4.290 4.290 4.159 0.131 RESID 96 (E): CA 59.000 59.000 59.287 -0.287 RESID 96 (E): CB 30.200 30.200 29.007 1.193 RESID 96 (E): H 7.930 7.930 7.768 0.162 RESID 97 (L): N 119.340 119.340 120.719 -1.379 RESID 97 (L): HA 4.270 4.270 4.143 0.127 RESID 97 (L): CA 58.500 58.500 57.858 0.642 RESID 97 (L): CB 41.900 41.900 41.743 0.157 RESID 97 (L): H 8.520 8.520 7.694 0.826 RESID 98 (S): N 115.800 115.800 115.157 0.643 RESID 98 (S): HA 4.280 4.280 4.270 0.010 RESID 98 (S): CA 62.300 62.300 62.676 -0.376 RESID 98 (S): CB 62.500 62.500 62.868 -0.368 RESID 98 (S): H 8.700 8.700 8.719 -0.019 RESID 99 (D): N 121.600 121.600 122.406 -0.806 RESID 99 (D): HA 4.700 4.700 4.483 0.217 RESID 99 (D): CA 58.500 58.500 57.215 1.285 RESID 99 (D): CB 41.400 41.400 41.087 0.313 RESID 99 (D): H 7.510 7.510 8.160 -0.650 RESID 100 (L): N 117.900 117.900 120.828 -2.928 RESID 100 (L): HA 4.150 4.150 4.195 -0.045 RESID 100 (L): CA 58.300 58.300 57.746 0.554 RESID 100 (L): CB 41.600 41.600 41.284 0.316 RESID 100 (L): H 8.170 8.170 8.424 -0.254 RESID 101 (F): N 120.490 120.490 119.552 0.938 RESID 101 (F): HA 4.270 4.270 2.497 1.773 RESID 101 (F): CA 62.200 62.200 61.532 0.668 RESID 101 (F): CB 39.200 39.200 38.486 0.714 RESID 101 (F): H 8.760 8.760 8.310 0.450 RESID 102 (R): N 115.520 115.520 117.693 -2.173 RESID 102 (R): HA 3.970 3.970 3.966 0.004 RESID 102 (R): CA 59.200 59.200 59.303 -0.103 RESID 102 (R): CB 30.400 30.400 29.964 0.436 RESID 102 (R): H 7.470 7.470 7.746 -0.276 RESID 103 (M): N 114.150 114.150 116.738 -2.588 RESID 103 (M): HA 4.370 4.370 4.155 0.215 RESID 103 (M): CA 55.900 55.900 57.649 -1.749 RESID 103 (M): CB 34.300 34.300 31.656 2.644 RESID 103 (M): H 7.590 7.590 7.773 -0.183 RESID 104 (F): N 115.060 115.060 118.726 -3.666 RESID 104 (F): HA 4.290 4.290 4.336 -0.046 RESID 104 (F): CA 59.400 59.400 60.267 -0.866 RESID 104 (F): CB 41.700 41.700 39.077 2.623 RESID 104 (F): H 7.380 7.380 7.437 -0.057 RESID 105 (D): N 116.710 116.710 117.866 -1.156 RESID 105 (D): HA 4.420 4.420 4.676 -0.256 RESID 105 (D): CA 52.400 52.400 54.525 -2.125 RESID 105 (D): CB 39.000 39.000 42.306 -3.307 RESID 105 (D): H 7.270 7.270 7.932 -0.662 RESID 106 (K): N 124.270 124.270 124.331 -0.061 RESID 106 (K): HA 4.030 4.030 4.416 -0.386 RESID 106 (K): C 113.428 113.428 177.621 -64.193 RESID 106 (K): CA 58.200 58.200 57.209 0.991 RESID 106 (K): CB 32.900 32.900 33.023 -0.123 RESID 106 (K): H 7.510 7.510 8.708 -1.198 RESID 107 (N): N 113.600 113.600 117.300 -3.700 RESID 107 (N): HA 4.730 4.730 4.593 0.137 RESID 107 (N): CA 51.700 51.700 54.081 -2.381 RESID 107 (N): CB 36.900 36.900 39.161 -2.261 RESID 107 (N): H 8.000 8.000 8.182 -0.182 RESID 108 (A): N 121.600 121.600 120.337 1.263 RESID 108 (A): HA 4.070 4.070 4.169 -0.099 RESID 108 (A): CA 53.300 53.300 53.198 0.102 RESID 108 (A): CB 17.100 17.100 16.325 0.775 RESID 108 (A): H 7.810 7.810 8.933 -1.123 RESID 109 (D): N 118.480 118.480 118.261 0.219 RESID 109 (D): HA 4.700 4.700 4.632 0.068 RESID 109 (D): CA 53.200 53.200 54.369 -1.169 RESID 109 (D): CB 41.000 41.000 41.430 -0.430 RESID 109 (D): H 8.520 8.520 8.067 0.453 RESID 110 (G): N 112.250 112.250 107.368 4.882 RESID 110 (G): CA 45.000 45.000 44.793 0.207 RESID 110 (G): H 10.400 10.400 8.537 1.863 RESID 111 (Y): N 115.590 115.590 120.553 -4.963 RESID 111 (Y): HA 5.170 5.170 5.144 0.026 RESID 111 (Y): CA 56.100 56.100 57.718 -1.618 RESID 111 (Y): CB 43.100 43.100 41.036 2.064 RESID 111 (Y): H 8.000 8.000 8.433 -0.433 RESID 112 (I): N 125.560 125.560 124.060 1.500 RESID 112 (I): HA 4.760 4.760 4.421 0.339 RESID 112 (I): CA 60.600 60.600 61.408 -0.808 RESID 112 (I): CB 39.000 39.000 38.640 0.360 RESID 112 (I): H 9.830 9.830 9.471 0.359 RESID 113 (D): N 128.350 128.350 126.192 2.158 RESID 113 (D): HA 4.960 4.960 5.085 -0.125 RESID 113 (D): CA 52.000 52.000 52.584 -0.584 RESID 113 (D): CB 42.200 42.200 44.541 -2.341 RESID 113 (D): H 9.030 9.030 9.209 -0.179 RESID 114 (L): N 118.300 118.300 120.730 -2.430 RESID 114 (L): HA 3.980 3.980 4.095 -0.115 RESID 114 (L): CA 58.800 58.800 58.731 0.069 RESID 114 (L): CB 42.600 42.600 41.891 0.709 RESID 114 (L): H 8.530 8.530 8.760 -0.230 RESID 115 (D): N 118.300 118.300 118.797 -0.497 RESID 115 (D): HA 4.370 4.370 4.271 0.099 RESID 115 (D): CA 58.000 58.000 57.852 0.148 RESID 115 (D): CB 40.640 40.640 40.556 0.084 RESID 115 (D): H 7.920 7.920 8.815 -0.895 RESID 116 (E): N 121.400 121.400 120.123 1.277 RESID 116 (E): HA 4.630 4.630 4.057 0.573 RESID 116 (E): CA 58.500 58.500 59.101 -0.601 RESID 116 (E): CB 29.400 29.400 29.448 -0.048 RESID 116 (E): H 8.670 8.670 8.397 0.273 RESID 117 (L): N 121.200 121.200 119.440 1.760 RESID 117 (L): HA 3.990 3.990 4.039 -0.049 RESID 117 (L): CA 58.460 58.460 56.924 1.536 RESID 117 (L): CB 42.050 42.050 40.871 1.179 RESID 117 (L): H 8.670 8.670 8.272 0.398 RESID 118 (K): N 118.800 118.800 119.785 -0.985 RESID 118 (K): HA 3.820 3.820 3.903 -0.083 RESID 118 (K): CA 61.300 61.300 59.856 1.444 RESID 118 (K): CB 32.500 32.500 31.915 0.585 RESID 118 (K): H 8.610 8.610 7.741 0.869 RESID 119 (I): N 119.400 119.400 119.549 -0.149 RESID 119 (I): HA 3.810 3.810 3.963 -0.153 RESID 119 (I): CA 65.100 65.100 64.451 0.649 RESID 119 (I): CB 38.200 38.200 37.977 0.223 RESID 119 (I): H 8.180 8.180 7.422 0.758 RESID 120 (M): N 119.340 119.340 119.583 -0.243 RESID 120 (M): HA 3.360 3.360 3.978 -0.618 RESID 120 (M): CA 57.100 57.100 58.934 -1.834 RESID 120 (M): CB 31.600 31.600 32.566 -0.966 RESID 120 (M): H 7.500 7.500 7.162 0.338 RESID 121 (L): N 117.920 117.920 120.939 -3.019 RESID 121 (L): HA 4.030 4.030 4.094 -0.064 RESID 121 (L): CA 57.600 57.600 57.569 0.031 RESID 121 (L): CB 41.700 41.700 40.803 0.897 RESID 121 (L): H 8.520 8.520 8.679 -0.159 RESID 122 (Q): N 120.780 120.780 117.143 3.637 RESID 122 (Q): HA 4.110 4.110 4.101 0.009 RESID 122 (Q): CA 58.800 58.800 58.622 0.178 RESID 122 (Q): CB 28.000 28.000 28.366 -0.366 RESID 122 (Q): H 8.810 8.810 8.124 0.686 RESID 123 (A): N 121.220 121.220 120.208 1.012 RESID 123 (A): HA 4.300 4.300 4.188 0.112 RESID 123 (A): CA 53.600 53.600 54.296 -0.696 RESID 123 (A): CB 18.500 18.500 18.711 -0.211 RESID 123 (A): H 7.580 7.580 7.435 0.145 RESID 124 (T): N 106.720 106.720 108.997 -2.277 RESID 124 (T): HA 4.050 4.050 4.268 -0.218 RESID 124 (T): CA 64.200 64.200 62.803 1.397 RESID 124 (T): CB 71.300 71.300 69.764 1.536 RESID 124 (T): H 7.490 7.490 7.783 -0.293 RESID 125 (G): N 108.350 108.350 109.985 -1.635 RESID 125 (G): CA 45.600 45.600 44.462 1.139 RESID 125 (G): H 7.680 7.680 8.019 -0.339 RESID 126 (E): N 120.100 120.100 121.566 -1.466 RESID 126 (E): HA 4.280 4.280 4.050 0.230 RESID 126 (E): CA 55.200 55.200 58.123 -2.923 RESID 126 (E): CB 31.000 31.000 29.550 1.450 RESID 126 (E): H 7.500 7.500 8.717 -1.217 RESID 127 (T): N 119.830 119.830 116.028 3.802 RESID 127 (T): HA 4.170 4.170 4.465 -0.295 RESID 127 (T): CA 63.700 63.700 61.399 2.301 RESID 127 (T): CB 68.800 68.800 69.950 -1.150 RESID 127 (T): H 8.650 8.650 7.718 0.932 RESID 128 (I): N 128.630 128.630 126.064 2.566 RESID 128 (I): HA 4.640 4.640 4.402 0.238 RESID 128 (I): CA 57.700 57.700 60.172 -2.472 RESID 128 (I): CB 38.200 38.200 39.385 -1.185 RESID 128 (I): H 8.370 8.370 8.506 -0.136 RESID 129 (T): N 119.830 119.830 118.043 1.787 RESID 129 (T): HA 4.750 4.750 4.342 0.408 RESID 129 (T): CA 59.700 59.700 61.522 -1.822 RESID 129 (T): CB 72.300 72.300 69.265 3.035 RESID 129 (T): H 9.680 9.680 8.291 1.389 RESID 130 (E): N 119.760 119.760 119.931 -0.171 RESID 130 (E): HA 4.030 4.030 3.651 0.379 RESID 130 (E): CA 59.800 59.800 60.230 -0.430 RESID 130 (E): CB 29.100 29.100 28.739 0.361 RESID 130 (E): H 8.920 8.920 8.493 0.427 RESID 131 (D): N 117.750 117.750 120.205 -2.455 RESID 131 (D): HA 4.380 4.380 4.288 0.092 RESID 131 (D): CA 57.300 57.300 57.717 -0.417 RESID 131 (D): CB 40.800 40.800 40.333 0.467 RESID 131 (D): H 7.830 7.830 8.520 -0.690 RESID 132 (D): N 119.880 119.880 119.947 -0.067 RESID 132 (D): HA 4.220 4.220 4.384 -0.164 RESID 132 (D): CA 58.200 58.200 57.298 0.902 RESID 132 (D): CB 42.100 42.100 40.929 1.171 RESID 132 (D): H 7.570 7.570 7.688 -0.118 RESID 133 (I): N 116.580 116.580 120.456 -3.876 RESID 133 (I): HA 3.340 3.340 3.693 -0.353 RESID 133 (I): CA 65.500 65.500 64.556 0.944 RESID 133 (I): CB 38.700 38.700 37.891 0.809 RESID 133 (I): H 7.180 7.180 7.780 -0.600 RESID 134 (E): N 117.740 117.740 120.589 -2.849 RESID 134 (E): HA 3.890 3.890 4.056 -0.166 RESID 134 (E): CA 59.600 59.600 59.762 -0.162 RESID 134 (E): CB 30.100 30.100 29.346 0.753 RESID 134 (E): H 8.150 8.150 8.137 0.013 RESID 135 (E): N 116.300 116.300 119.718 -3.418 RESID 135 (E): HA 4.220 4.220 4.112 0.108 RESID 135 (E): CA 58.900 58.900 58.328 0.572 RESID 135 (E): CB 29.300 29.300 29.168 0.132 RESID 135 (E): H 8.430 8.430 8.573 -0.143 RESID 136 (L): N 120.700 120.700 121.143 -0.443 RESID 136 (L): HA 4.260 4.260 4.185 0.075 RESID 136 (L): CA 57.400 57.400 57.752 -0.352 RESID 136 (L): CB 41.700 41.700 42.114 -0.414 RESID 136 (L): H 8.100 8.100 7.661 0.439 RESID 137 (M): N 117.930 117.930 118.402 -0.472 RESID 137 (M): HA 4.290 4.290 4.231 0.059 RESID 137 (M): CA 57.700 57.700 59.711 -2.011 RESID 137 (M): CB 30.600 30.600 32.340 -1.740 RESID 137 (M): H 8.180 8.180 8.543 -0.363 RESID 138 (K): N 117.370 117.370 118.985 -1.615 RESID 138 (K): HA 4.070 4.070 4.157 -0.087 RESID 138 (K): CA 59.000 59.000 59.207 -0.207 RESID 138 (K): CB 32.600 32.600 31.944 0.656 RESID 138 (K): H 8.060 8.060 7.942 0.118 RESID 139 (D): N 117.330 117.330 118.427 -1.097 RESID 139 (D): HA 4.380 4.380 4.254 0.126 RESID 139 (D): CA 56.700 56.700 56.853 -0.153 RESID 139 (D): CB 43.200 43.200 40.336 2.864 RESID 139 (D): H 7.650 7.650 7.726 -0.076 RESID 140 (G): N 101.850 101.850 106.430 -4.580 RESID 140 (G): CA 46.200 46.200 45.546 0.654 RESID 140 (G): H 7.850 7.850 7.399 0.451 RESID 141 (D): N 120.420 120.420 124.162 -3.742 RESID 141 (D): HA 4.570 4.570 5.008 -0.438 RESID 141 (D): CA 53.200 53.200 53.308 -0.108 RESID 141 (D): CB 39.500 39.500 38.727 0.773 RESID 141 (D): H 8.500 8.500 8.704 -0.204 RESID 142 (K): N 125.890 125.890 121.019 4.871 RESID 142 (K): HA 4.150 4.150 4.223 -0.073 RESID 142 (K): CA 57.900 57.900 58.160 -0.260 RESID 142 (K): CB 33.000 33.000 32.576 0.424 RESID 142 (K): H 7.740 7.740 7.928 -0.188 RESID 143 (N): N 113.610 113.610 118.453 -4.843 RESID 143 (N): HA 4.800 4.800 4.757 0.043 RESID 143 (N): CA 51.700 51.700 53.282 -1.582 RESID 143 (N): CB 37.200 37.200 39.688 -2.488 RESID 143 (N): H 8.120 8.120 8.442 -0.322 RESID 144 (N): N 115.900 115.900 116.509 -0.609 RESID 144 (N): HA 4.500 4.500 4.850 -0.350 RESID 144 (N): CA 55.100 55.100 53.041 2.058 RESID 144 (N): CB 37.800 37.800 39.436 -1.636 RESID 144 (N): H 7.720 7.720 8.394 -0.674 RESID 145 (D): N 118.570 118.570 120.063 -1.493 RESID 145 (D): HA 4.710 4.710 4.558 0.152 RESID 145 (D): CA 53.000 53.000 54.399 -1.399 RESID 145 (D): CB 41.000 41.000 40.527 0.473 RESID 145 (D): H 8.680 8.680 8.256 0.424 RESID 146 (G): N 112.940 112.940 109.259 3.681 RESID 146 (G): CA 45.700 45.700 45.851 -0.151 RESID 146 (G): H 10.320 10.320 8.620 1.700 RESID 147 (R): N 115.440 115.440 120.839 -5.399 RESID 147 (R): HA 4.910 4.910 4.619 0.291 RESID 147 (R): CA 54.000 54.000 54.877 -0.876 RESID 147 (R): CB 34.400 34.400 33.540 0.860 RESID 147 (R): H 7.690 7.690 7.704 -0.014 RESID 148 (I): N 126.090 126.090 123.347 2.743 RESID 148 (I): HA 5.050 5.050 4.960 0.090 RESID 148 (I): CA 60.600 60.600 60.803 -0.203 RESID 148 (I): CB 40.000 40.000 38.924 1.076 RESID 148 (I): H 9.430 9.430 8.437 0.993 RESID 149 (D): N 129.170 129.170 129.331 -0.161 RESID 149 (D): HA 5.160 5.160 5.073 0.087 RESID 149 (D): CA 52.500 52.500 52.796 -0.296 RESID 149 (D): CB 41.900 41.900 42.929 -1.029 RESID 149 (D): H 9.390 9.390 9.257 0.133 RESID 150 (Y): N 118.600 118.600 119.584 -0.984 RESID 150 (Y): HA 3.380 3.380 4.040 -0.660 RESID 150 (Y): CA 62.200 62.200 62.833 -0.633 RESID 150 (Y): CB 38.200 38.200 38.536 -0.336 RESID 150 (Y): H 8.420 8.420 8.314 0.106 RESID 151 (D): N 118.060 118.060 117.921 0.139 RESID 151 (D): HA 4.080 4.080 4.364 -0.284 RESID 151 (D): CA 57.900 57.900 57.760 0.140 RESID 151 (D): CB 40.600 40.600 40.875 -0.275 RESID 151 (D): H 7.740 7.740 8.538 -0.798 RESID 152 (E): N 120.480 120.480 119.608 0.872 RESID 152 (E): HA 4.030 4.030 4.019 0.011 RESID 152 (E): CA 58.700 58.700 58.946 -0.245 RESID 152 (E): CB 29.700 29.700 29.776 -0.076 RESID 152 (E): H 8.880 8.880 8.431 0.449 RESID 153 (F): N 124.990 124.990 121.105 3.885 RESID 153 (F): HA 4.000 4.000 4.457 -0.457 RESID 153 (F): CA 61.800 61.800 61.151 0.649 RESID 153 (F): CB 39.800 39.800 39.358 0.442 RESID 153 (F): H 9.280 9.280 8.389 0.891 RESID 154 (L): N 117.780 117.780 117.839 -0.059 RESID 154 (L): HA 3.650 3.650 3.658 -0.008 RESID 154 (L): CA 58.200 58.200 57.796 0.404 RESID 154 (L): CB 41.400 41.400 41.038 0.362 RESID 154 (L): H 7.880 7.880 8.086 -0.206 RESID 155 (E): N 116.556 116.556 119.630 -3.074 RESID 155 (E): HA 4.050 4.050 3.893 0.157 RESID 155 (E): CA 58.900 58.900 59.103 -0.203 RESID 155 (E): CB 29.500 29.500 28.630 0.870 RESID 155 (E): H 6.910 6.910 7.633 -0.723 RESID 156 (F): N 121.800 121.800 116.716 5.084 RESID 156 (F): HA 4.120 4.120 4.252 -0.132 RESID 156 (F): CA 58.600 58.600 61.133 -2.534 RESID 156 (F): CB 40.900 40.900 38.682 2.218 RESID 156 (F): H 8.610 8.610 7.454 1.157 RESID 157 (M): N 111.800 111.800 114.608 -2.808 RESID 157 (M): HA 4.360 4.360 4.453 -0.093 RESID 157 (M): CA 53.300 53.300 56.060 -2.760 RESID 157 (M): CB 32.500 32.500 32.734 -0.234 RESID 157 (M): H 7.490 7.490 7.397 0.093 RESID 158 (K): N 121.970 121.970 121.251 0.719 RESID 158 (K): HA 3.950 3.950 4.001 -0.051 RESID 158 (K): CA 59.300 59.300 59.332 -0.032 RESID 158 (K): CB 32.400 32.400 31.923 0.477 RESID 158 (K): H 7.110 7.110 8.121 -1.011 RESID 159 (D): N 116.800 116.800 115.857 0.943 RESID 159 (D): HA 4.440 4.440 4.641 -0.201 RESID 159 (D): CA 54.900 54.900 52.774 2.126 RESID 159 (D): CB 40.400 40.400 40.612 -0.212 RESID 159 (D): H 8.470 8.470 8.204 0.266 RESID 160 (V): N 119.800 119.800 120.337 -0.537 RESID 160 (V): HA 3.790 3.790 4.353 -0.563 RESID 160 (V): CA 63.300 63.300 60.264 3.036 RESID 160 (V): CB 32.100 32.100 34.216 -2.116 RESID 160 (V): H 7.270 7.270 7.268 0.002 N HA C CA CB H RESID 92 (K): -2.300 -0.181 ----- 0.590 0.187 0.639 RESID 93 (S): 1.310 -0.286 ----- 0.909 0.014 -0.019 RESID 94 (E): 0.888 -0.076 ----- -0.000 -0.241 -0.164 RESID 95 (E): 0.721 -0.019 ----- -0.012 -0.047 -0.191 RESID 96 (E): 0.342 0.131 ----- -0.287 1.193 0.162 RESID 97 (L): -1.379 0.127 ----- 0.642 0.157 0.826 RESID 98 (S): 0.643 0.010 ----- -0.376 -0.368 -0.019 RESID 99 (D): -0.806 0.217 ----- 1.285 0.313 -0.650 RESID 100 (L): -2.928 -0.045 ----- 0.554 0.316 -0.254 RESID 101 (F): 0.938 1.773 ----- 0.668 0.714 0.450 RESID 102 (R): -2.173 0.004 ----- -0.103 0.436 -0.276 RESID 103 (M): -2.588 0.215 ----- -1.749 2.644 -0.183 RESID 104 (F): -3.666 -0.046 ----- -0.866 2.623 -0.057 RESID 105 (D): -1.156 -0.256 ----- -2.125 -3.307 -0.662 RESID 106 (K): -0.061 -0.386 -64.193 0.991 -0.123 -1.198 RESID 107 (N): -3.700 0.137 ----- -2.381 -2.261 -0.182 RESID 108 (A): 1.263 -0.099 ----- 0.102 0.775 -1.123 RESID 109 (D): 0.219 0.068 ----- -1.169 -0.430 0.453 RESID 110 (G): 4.882 ----- ----- 0.207 ----- 1.863 RESID 111 (Y): -4.963 0.026 ----- -1.618 2.064 -0.433 RESID 112 (I): 1.500 0.339 ----- -0.808 0.360 0.359 RESID 113 (D): 2.158 -0.125 ----- -0.584 -2.341 -0.179 RESID 114 (L): -2.430 -0.115 ----- 0.069 0.709 -0.230 RESID 115 (D): -0.497 0.099 ----- 0.148 0.084 -0.895 RESID 116 (E): 1.277 0.573 ----- -0.601 -0.048 0.273 RESID 117 (L): 1.760 -0.049 ----- 1.536 1.179 0.398 RESID 118 (K): -0.985 -0.083 ----- 1.444 0.585 0.869 RESID 119 (I): -0.149 -0.153 ----- 0.649 0.223 0.758 RESID 120 (M): -0.243 -0.618 ----- -1.834 -0.966 0.338 RESID 121 (L): -3.019 -0.064 ----- 0.031 0.897 -0.159 RESID 122 (Q): 3.637 0.009 ----- 0.178 -0.366 0.686 RESID 123 (A): 1.012 0.112 ----- -0.696 -0.211 0.145 RESID 124 (T): -2.277 -0.218 ----- 1.397 1.536 -0.293 RESID 125 (G): -1.635 ----- ----- 1.139 ----- -0.339 RESID 126 (E): -1.466 0.230 ----- -2.923 1.450 -1.217 RESID 127 (T): 3.802 -0.295 ----- 2.301 -1.150 0.932 RESID 128 (I): 2.566 0.238 ----- -2.472 -1.185 -0.136 RESID 129 (T): 1.787 0.408 ----- -1.822 3.035 1.389 RESID 130 (E): -0.171 0.379 ----- -0.430 0.361 0.427 RESID 131 (D): -2.455 0.092 ----- -0.417 0.467 -0.690 RESID 132 (D): -0.067 -0.164 ----- 0.902 1.171 -0.118 RESID 133 (I): -3.876 -0.353 ----- 0.944 0.809 -0.600 RESID 134 (E): -2.849 -0.166 ----- -0.162 0.753 0.013 RESID 135 (E): -3.418 0.108 ----- 0.572 0.132 -0.143 RESID 136 (L): -0.443 0.075 ----- -0.352 -0.414 0.439 RESID 137 (M): -0.472 0.059 ----- -2.011 -1.740 -0.363 RESID 138 (K): -1.615 -0.087 ----- -0.207 0.656 0.118 RESID 139 (D): -1.097 0.126 ----- -0.153 2.864 -0.076 RESID 140 (G): -4.580 ----- ----- 0.654 ----- 0.451 RESID 141 (D): -3.742 -0.438 ----- -0.108 0.773 -0.204 RESID 142 (K): 4.871 -0.073 ----- -0.260 0.424 -0.188 RESID 143 (N): -4.843 0.043 ----- -1.582 -2.488 -0.322 RESID 144 (N): -0.609 -0.350 ----- 2.058 -1.636 -0.674 RESID 145 (D): -1.493 0.152 ----- -1.399 0.473 0.424 RESID 146 (G): 3.681 ----- ----- -0.151 ----- 1.700 RESID 147 (R): -5.399 0.291 ----- -0.876 0.860 -0.014 RESID 148 (I): 2.743 0.090 ----- -0.203 1.076 0.993 RESID 149 (D): -0.161 0.087 ----- -0.296 -1.029 0.133 RESID 150 (Y): -0.984 -0.660 ----- -0.633 -0.336 0.106 RESID 151 (D): 0.139 -0.284 ----- 0.140 -0.275 -0.798 RESID 152 (E): 0.872 0.011 ----- -0.245 -0.076 0.449 RESID 153 (F): 3.885 -0.457 ----- 0.649 0.442 0.891 RESID 154 (L): -0.059 -0.008 ----- 0.404 0.362 -0.206 RESID 155 (E): -3.074 0.157 ----- -0.203 0.870 -0.723 RESID 156 (F): 5.084 -0.132 ----- -2.534 2.218 1.157 RESID 157 (M): -2.808 -0.093 ----- -2.760 -0.234 0.093 RESID 158 (K): 0.719 -0.051 ----- -0.032 0.477 -1.011 RESID 159 (D): 0.943 -0.201 ----- 2.126 -0.212 0.266 RESID 160 (V): -0.537 -0.563 ----- 3.036 -2.116 0.002 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 70 Average Difference: 0.304 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 75 Average Difference: 0.037 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 64.193 ppm Count: 1 Average Difference: 64.193 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 70 Average Difference: 0.180 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 65 Average Difference: -0.201 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 70 Average Difference: -0.009 +/- 0.705 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.903 12.927 RESID 91 (G): CA 45.000 45.000 46.874 -1.874 RESID 91 (G): H 6.020 6.020 8.709 -2.689 RESID 92 (K): N 121.100 121.100 123.879 -2.779 RESID 92 (K): HA 4.430 4.430 4.864 -0.434 RESID 92 (K): CA 56.000 56.000 54.425 1.575 RESID 92 (K): CB 33.800 33.800 33.734 0.066 RESID 92 (K): H 8.610 8.610 8.054 0.556 RESID 93 (S): N 117.190 117.190 118.004 -0.814 RESID 93 (S): HA 4.470 4.470 4.540 -0.070 RESID 93 (S): CA 58.100 58.100 58.462 -0.362 RESID 93 (S): CB 65.000 65.000 62.014 2.986 RESID 93 (S): H 8.760 8.760 8.405 0.355 RESID 94 (E): N 122.350 122.350 123.889 -1.539 RESID 94 (E): HA 4.000 4.000 4.199 -0.199 RESID 94 (E): CA 60.000 60.000 59.307 0.693 RESID 94 (E): CB 29.100 29.100 29.643 -0.543 RESID 94 (E): H 8.890 8.890 8.189 0.701 RESID 95 (E): N 119.160 119.160 119.499 -0.339 RESID 95 (E): HA 4.090 4.090 4.071 0.019 RESID 95 (E): CA 59.700 59.700 60.024 -0.324 RESID 95 (E): CB 29.200 29.200 28.823 0.377 RESID 95 (E): H 8.610 8.610 8.912 -0.302 RESID 96 (E): N 120.300 120.300 120.211 0.089 RESID 96 (E): HA 4.290 4.290 4.141 0.149 RESID 96 (E): CA 59.000 59.000 59.253 -0.253 RESID 96 (E): CB 30.200 30.200 29.575 0.626 RESID 96 (E): H 7.930 7.930 7.802 0.128 RESID 97 (L): N 119.340 119.340 120.589 -1.249 RESID 97 (L): HA 4.270 4.270 4.364 -0.094 RESID 97 (L): CA 58.500 58.500 58.469 0.031 RESID 97 (L): CB 41.900 41.900 42.011 -0.111 RESID 97 (L): H 8.520 8.520 7.668 0.852 RESID 98 (S): N 115.800 115.800 115.910 -0.110 RESID 98 (S): HA 4.280 4.280 4.382 -0.102 RESID 98 (S): CA 62.300 62.300 62.853 -0.553 RESID 98 (S): CB 62.500 62.500 62.720 -0.220 RESID 98 (S): H 8.700 8.700 9.058 -0.358 RESID 99 (D): N 121.600 121.600 123.563 -1.963 RESID 99 (D): HA 4.700 4.700 4.521 0.179 RESID 99 (D): CA 58.500 58.500 57.589 0.911 RESID 99 (D): CB 41.400 41.400 41.032 0.368 RESID 99 (D): H 7.510 7.510 8.301 -0.791 RESID 100 (L): N 117.900 117.900 120.327 -2.427 RESID 100 (L): HA 4.150 4.150 4.148 0.002 RESID 100 (L): CA 58.300 58.300 57.874 0.425 RESID 100 (L): CB 41.600 41.600 42.340 -0.740 RESID 100 (L): H 8.170 8.170 8.055 0.115 RESID 101 (F): N 120.490 120.490 120.118 0.372 RESID 101 (F): HA 4.270 4.270 3.269 1.001 RESID 101 (F): CA 62.200 62.200 61.301 0.899 RESID 101 (F): CB 39.200 39.200 38.675 0.525 RESID 101 (F): H 8.760 8.760 8.743 0.017 RESID 102 (R): N 115.520 115.520 117.948 -2.428 RESID 102 (R): HA 3.970 3.970 3.889 0.081 RESID 102 (R): CA 59.200 59.200 59.283 -0.083 RESID 102 (R): CB 30.400 30.400 29.946 0.454 RESID 102 (R): H 7.470 7.470 8.002 -0.532 RESID 103 (M): N 114.150 114.150 115.594 -1.444 RESID 103 (M): HA 4.370 4.370 4.192 0.178 RESID 103 (M): CA 55.900 55.900 56.681 -0.781 RESID 103 (M): CB 34.300 34.300 31.910 2.390 RESID 103 (M): H 7.590 7.590 7.400 0.190 RESID 104 (F): N 115.060 115.060 118.617 -3.557 RESID 104 (F): HA 4.290 4.290 4.457 -0.167 RESID 104 (F): CA 59.400 59.400 60.374 -0.974 RESID 104 (F): CB 41.700 41.700 39.182 2.518 RESID 104 (F): H 7.380 7.380 7.426 -0.046 RESID 105 (D): N 116.710 116.710 117.233 -0.523 RESID 105 (D): HA 4.420 4.420 4.774 -0.354 RESID 105 (D): CA 52.400 52.400 54.532 -2.132 RESID 105 (D): CB 39.000 39.000 41.684 -2.684 RESID 105 (D): H 7.270 7.270 7.635 -0.365 RESID 106 (K): N 124.270 124.270 125.846 -1.576 RESID 106 (K): HA 4.030 4.030 4.268 -0.238 RESID 106 (K): C 113.428 113.428 177.732 -64.304 RESID 106 (K): CA 58.200 58.200 57.277 0.923 RESID 106 (K): CB 32.900 32.900 33.038 -0.137 RESID 106 (K): H 7.510 7.510 8.913 -1.403 RESID 107 (N): N 113.600 113.600 116.783 -3.183 RESID 107 (N): HA 4.730 4.730 4.731 -0.001 RESID 107 (N): CA 51.700 51.700 52.997 -1.297 RESID 107 (N): CB 36.900 36.900 38.592 -1.692 RESID 107 (N): H 8.000 8.000 7.976 0.024 RESID 108 (A): N 121.600 121.600 122.095 -0.495 RESID 108 (A): HA 4.070 4.070 4.028 0.042 RESID 108 (A): CA 53.300 53.300 53.340 -0.040 RESID 108 (A): CB 17.100 17.100 16.869 0.231 RESID 108 (A): H 7.810 7.810 8.021 -0.211 RESID 109 (D): N 118.480 118.480 116.613 1.867 RESID 109 (D): HA 4.700 4.700 4.485 0.215 RESID 109 (D): CA 53.200 53.200 54.791 -1.591 RESID 109 (D): CB 41.000 41.000 41.233 -0.233 RESID 109 (D): H 8.520 8.520 8.267 0.253 RESID 110 (G): N 112.250 112.250 106.768 5.482 RESID 110 (G): CA 45.000 45.000 45.009 -0.009 RESID 110 (G): H 10.400 10.400 8.021 2.379 RESID 111 (Y): N 115.590 115.590 118.587 -2.997 RESID 111 (Y): HA 5.170 5.170 5.439 -0.269 RESID 111 (Y): CA 56.100 56.100 56.628 -0.528 RESID 111 (Y): CB 43.100 43.100 41.420 1.680 RESID 111 (Y): H 8.000 8.000 8.319 -0.319 RESID 112 (I): N 125.560 125.560 122.023 3.537 RESID 112 (I): HA 4.760 4.760 4.194 0.566 RESID 112 (I): CA 60.600 60.600 60.987 -0.387 RESID 112 (I): CB 39.000 39.000 39.092 -0.092 RESID 112 (I): H 9.830 9.830 9.309 0.521 RESID 113 (D): N 128.350 128.350 126.176 2.174 RESID 113 (D): HA 4.960 4.960 4.993 -0.033 RESID 113 (D): CA 52.000 52.000 52.255 -0.255 RESID 113 (D): CB 42.200 42.200 43.979 -1.779 RESID 113 (D): H 9.030 9.030 8.533 0.497 RESID 114 (L): N 118.300 118.300 121.791 -3.491 RESID 114 (L): HA 3.980 3.980 4.094 -0.114 RESID 114 (L): CA 58.800 58.800 58.196 0.604 RESID 114 (L): CB 42.600 42.600 41.878 0.722 RESID 114 (L): H 8.530 8.530 8.610 -0.080 RESID 115 (D): N 118.300 118.300 119.172 -0.872 RESID 115 (D): HA 4.370 4.370 4.344 0.026 RESID 115 (D): CA 58.000 58.000 58.084 -0.083 RESID 115 (D): CB 40.640 40.640 40.855 -0.215 RESID 115 (D): H 7.920 7.920 8.934 -1.014 RESID 116 (E): N 121.400 121.400 119.957 1.443 RESID 116 (E): HA 4.630 4.630 4.034 0.596 RESID 116 (E): CA 58.500 58.500 59.087 -0.587 RESID 116 (E): CB 29.400 29.400 29.674 -0.274 RESID 116 (E): H 8.670 8.670 7.880 0.790 RESID 117 (L): N 121.200 121.200 121.322 -0.122 RESID 117 (L): HA 3.990 3.990 4.180 -0.190 RESID 117 (L): CA 58.460 58.460 57.668 0.792 RESID 117 (L): CB 42.050 42.050 42.456 -0.406 RESID 117 (L): H 8.670 8.670 8.306 0.364 RESID 118 (K): N 118.800 118.800 119.789 -0.989 RESID 118 (K): HA 3.820 3.820 3.990 -0.170 RESID 118 (K): CA 61.300 61.300 59.525 1.775 RESID 118 (K): CB 32.500 32.500 31.774 0.726 RESID 118 (K): H 8.610 8.610 8.406 0.204 RESID 119 (I): N 119.400 119.400 119.620 -0.220 RESID 119 (I): HA 3.810 3.810 3.747 0.063 RESID 119 (I): CA 65.100 65.100 64.762 0.338 RESID 119 (I): CB 38.200 38.200 37.567 0.633 RESID 119 (I): H 8.180 8.180 7.605 0.575 RESID 120 (M): N 119.340 119.340 117.910 1.430 RESID 120 (M): HA 3.360 3.360 3.877 -0.517 RESID 120 (M): CA 57.100 57.100 59.125 -2.025 RESID 120 (M): CB 31.600 31.600 32.272 -0.672 RESID 120 (M): H 7.500 7.500 7.407 0.093 RESID 121 (L): N 117.920 117.920 119.267 -1.347 RESID 121 (L): HA 4.030 4.030 4.132 -0.102 RESID 121 (L): CA 57.600 57.600 57.686 -0.086 RESID 121 (L): CB 41.700 41.700 40.844 0.856 RESID 121 (L): H 8.520 8.520 7.591 0.929 RESID 122 (Q): N 120.780 120.780 119.849 0.931 RESID 122 (Q): HA 4.110 4.110 4.290 -0.180 RESID 122 (Q): CA 58.800 58.800 58.564 0.236 RESID 122 (Q): CB 28.000 28.000 27.938 0.062 RESID 122 (Q): H 8.810 8.810 8.912 -0.102 RESID 123 (A): N 121.220 121.220 122.050 -0.830 RESID 123 (A): HA 4.300 4.300 4.134 0.166 RESID 123 (A): CA 53.600 53.600 54.502 -0.902 RESID 123 (A): CB 18.500 18.500 18.173 0.327 RESID 123 (A): H 7.580 7.580 7.927 -0.347 RESID 124 (T): N 106.720 106.720 108.597 -1.877 RESID 124 (T): HA 4.050 4.050 4.123 -0.073 RESID 124 (T): CA 64.200 64.200 63.194 1.006 RESID 124 (T): CB 71.300 71.300 69.666 1.634 RESID 124 (T): H 7.490 7.490 7.557 -0.067 RESID 125 (G): N 108.350 108.350 109.970 -1.620 RESID 125 (G): CA 45.600 45.600 44.960 0.640 RESID 125 (G): H 7.680 7.680 7.620 0.060 RESID 126 (E): N 120.100 120.100 122.639 -2.539 RESID 126 (E): HA 4.280 4.280 4.348 -0.068 RESID 126 (E): CA 55.200 55.200 56.381 -1.181 RESID 126 (E): CB 31.000 31.000 29.939 1.061 RESID 126 (E): H 7.500 7.500 8.202 -0.702 RESID 127 (T): N 119.830 119.830 119.268 0.562 RESID 127 (T): HA 4.170 4.170 4.533 -0.363 RESID 127 (T): CA 63.700 63.700 62.199 1.501 RESID 127 (T): CB 68.800 68.800 68.516 0.284 RESID 127 (T): H 8.650 8.650 8.450 0.200 RESID 128 (I): N 128.630 128.630 123.890 4.740 RESID 128 (I): HA 4.640 4.640 4.636 0.004 RESID 128 (I): CA 57.700 57.700 60.458 -2.758 RESID 128 (I): CB 38.200 38.200 40.109 -1.909 RESID 128 (I): H 8.370 8.370 8.135 0.235 RESID 129 (T): N 119.830 119.830 114.671 5.159 RESID 129 (T): HA 4.750 4.750 4.327 0.423 RESID 129 (T): CA 59.700 59.700 63.573 -3.873 RESID 129 (T): CB 72.300 72.300 70.435 1.865 RESID 129 (T): H 9.680 9.680 8.572 1.108 RESID 130 (E): N 119.760 119.760 115.220 4.540 RESID 130 (E): HA 4.030 4.030 4.384 -0.354 RESID 130 (E): CA 59.800 59.800 57.351 2.449 RESID 130 (E): CB 29.100 29.100 29.778 -0.678 RESID 130 (E): H 8.920 8.920 8.058 0.862 RESID 131 (D): N 117.750 117.750 121.614 -3.864 RESID 131 (D): HA 4.380 4.380 4.253 0.127 RESID 131 (D): CA 57.300 57.300 58.027 -0.727 RESID 131 (D): CB 40.800 40.800 39.970 0.830 RESID 131 (D): H 7.830 7.830 8.064 -0.234 RESID 132 (D): N 119.880 119.880 119.991 -0.111 RESID 132 (D): HA 4.220 4.220 4.432 -0.212 RESID 132 (D): CA 58.200 58.200 56.980 1.220 RESID 132 (D): CB 42.100 42.100 40.908 1.192 RESID 132 (D): H 7.570 7.570 8.539 -0.969 RESID 133 (I): N 116.580 116.580 120.092 -3.512 RESID 133 (I): HA 3.340 3.340 3.706 -0.366 RESID 133 (I): CA 65.500 65.500 64.798 0.702 RESID 133 (I): CB 38.700 38.700 37.769 0.931 RESID 133 (I): H 7.180 7.180 7.913 -0.733 RESID 134 (E): N 117.740 117.740 119.555 -1.815 RESID 134 (E): HA 3.890 3.890 4.027 -0.137 RESID 134 (E): CA 59.600 59.600 60.011 -0.411 RESID 134 (E): CB 30.100 30.100 29.142 0.959 RESID 134 (E): H 8.150 8.150 8.896 -0.746 RESID 135 (E): N 116.300 116.300 119.883 -3.583 RESID 135 (E): HA 4.220 4.220 4.131 0.089 RESID 135 (E): CA 58.900 58.900 58.506 0.394 RESID 135 (E): CB 29.300 29.300 29.244 0.056 RESID 135 (E): H 8.430 8.430 7.816 0.614 RESID 136 (L): N 120.700 120.700 121.264 -0.564 RESID 136 (L): HA 4.260 4.260 4.098 0.163 RESID 136 (L): CA 57.400 57.400 57.730 -0.330 RESID 136 (L): CB 41.700 41.700 42.154 -0.454 RESID 136 (L): H 8.100 8.100 7.307 0.793 RESID 137 (M): N 117.930 117.930 117.757 0.173 RESID 137 (M): HA 4.290 4.290 4.141 0.149 RESID 137 (M): CA 57.700 57.700 59.596 -1.895 RESID 137 (M): CB 30.600 30.600 32.451 -1.851 RESID 137 (M): H 8.180 8.180 8.787 -0.607 RESID 138 (K): N 117.370 117.370 118.721 -1.351 RESID 138 (K): HA 4.070 4.070 3.992 0.078 RESID 138 (K): CA 59.000 59.000 59.640 -0.640 RESID 138 (K): CB 32.600 32.600 31.973 0.627 RESID 138 (K): H 8.060 8.060 7.972 0.088 RESID 139 (D): N 117.330 117.330 118.917 -1.587 RESID 139 (D): HA 4.380 4.380 4.382 -0.002 RESID 139 (D): CA 56.700 56.700 57.097 -0.397 RESID 139 (D): CB 43.200 43.200 40.580 2.620 RESID 139 (D): H 7.650 7.650 7.692 -0.042 RESID 140 (G): N 101.850 101.850 107.089 -5.239 RESID 140 (G): CA 46.200 46.200 45.983 0.217 RESID 140 (G): H 7.850 7.850 7.572 0.278 RESID 141 (D): N 120.420 120.420 122.737 -2.317 RESID 141 (D): HA 4.570 4.570 5.152 -0.582 RESID 141 (D): CA 53.200 53.200 52.734 0.466 RESID 141 (D): CB 39.500 39.500 39.946 -0.446 RESID 141 (D): H 8.500 8.500 8.624 -0.124 RESID 142 (K): N 125.890 125.890 121.889 4.001 RESID 142 (K): HA 4.150 4.150 4.188 -0.038 RESID 142 (K): CA 57.900 57.900 58.297 -0.397 RESID 142 (K): CB 33.000 33.000 32.192 0.808 RESID 142 (K): H 7.740 7.740 7.720 0.020 RESID 143 (N): N 113.610 113.610 115.945 -2.335 RESID 143 (N): HA 4.800 4.800 4.839 -0.039 RESID 143 (N): CA 51.700 51.700 52.300 -0.600 RESID 143 (N): CB 37.200 37.200 38.676 -1.476 RESID 143 (N): H 8.120 8.120 7.949 0.171 RESID 144 (N): N 115.900 115.900 116.799 -0.899 RESID 144 (N): HA 4.500 4.500 4.400 0.100 RESID 144 (N): CA 55.100 55.100 54.245 0.855 RESID 144 (N): CB 37.800 37.800 37.835 -0.035 RESID 144 (N): H 7.720 7.720 7.912 -0.192 RESID 145 (D): N 118.570 118.570 116.722 1.848 RESID 145 (D): HA 4.710 4.710 4.472 0.238 RESID 145 (D): CA 53.000 53.000 54.756 -1.756 RESID 145 (D): CB 41.000 41.000 41.190 -0.190 RESID 145 (D): H 8.680 8.680 8.180 0.501 RESID 146 (G): N 112.940 112.940 107.467 5.473 RESID 146 (G): CA 45.700 45.700 44.828 0.872 RESID 146 (G): H 10.320 10.320 8.683 1.637 RESID 147 (R): N 115.440 115.440 120.206 -4.766 RESID 147 (R): HA 4.910 4.910 4.744 0.166 RESID 147 (R): CA 54.000 54.000 54.027 -0.027 RESID 147 (R): CB 34.400 34.400 33.231 1.169 RESID 147 (R): H 7.690 7.690 8.468 -0.778 RESID 148 (I): N 126.090 126.090 122.762 3.328 RESID 148 (I): HA 5.050 5.050 4.705 0.345 RESID 148 (I): CA 60.600 60.600 60.551 0.049 RESID 148 (I): CB 40.000 40.000 39.725 0.275 RESID 148 (I): H 9.430 9.430 8.341 1.089 RESID 149 (D): N 129.170 129.170 128.204 0.966 RESID 149 (D): HA 5.160 5.160 5.254 -0.094 RESID 149 (D): CA 52.500 52.500 52.380 0.120 RESID 149 (D): CB 41.900 41.900 44.185 -2.285 RESID 149 (D): H 9.390 9.390 8.860 0.530 RESID 150 (Y): N 118.600 118.600 120.807 -2.207 RESID 150 (Y): HA 3.380 3.380 3.115 0.265 RESID 150 (Y): CA 62.200 62.200 61.913 0.287 RESID 150 (Y): CB 38.200 38.200 38.306 -0.106 RESID 150 (Y): H 8.420 8.420 8.859 -0.439 RESID 151 (D): N 118.060 118.060 118.578 -0.518 RESID 151 (D): HA 4.080 4.080 4.154 -0.074 RESID 151 (D): CA 57.900 57.900 58.642 -0.742 RESID 151 (D): CB 40.600 40.600 40.361 0.239 RESID 151 (D): H 7.740 7.740 8.375 -0.635 RESID 152 (E): N 120.480 120.480 119.012 1.468 RESID 152 (E): HA 4.030 4.030 3.960 0.070 RESID 152 (E): CA 58.700 58.700 58.647 0.053 RESID 152 (E): CB 29.700 29.700 29.470 0.230 RESID 152 (E): H 8.880 8.880 8.250 0.630 RESID 153 (F): N 124.990 124.990 121.552 3.438 RESID 153 (F): HA 4.000 4.000 4.208 -0.208 RESID 153 (F): CA 61.800 61.800 61.090 0.709 RESID 153 (F): CB 39.800 39.800 39.150 0.650 RESID 153 (F): H 9.280 9.280 8.411 0.869 RESID 154 (L): N 117.780 117.780 117.888 -0.108 RESID 154 (L): HA 3.650 3.650 3.642 0.008 RESID 154 (L): CA 58.200 58.200 57.557 0.643 RESID 154 (L): CB 41.400 41.400 40.777 0.623 RESID 154 (L): H 7.880 7.880 8.014 -0.134 RESID 155 (E): N 116.556 116.556 119.135 -2.579 RESID 155 (E): HA 4.050 4.050 3.898 0.152 RESID 155 (E): CA 58.900 58.900 58.938 -0.038 RESID 155 (E): CB 29.500 29.500 28.708 0.792 RESID 155 (E): H 6.910 6.910 7.462 -0.552 RESID 156 (F): N 121.800 121.800 117.654 4.146 RESID 156 (F): HA 4.120 4.120 4.458 -0.338 RESID 156 (F): CA 58.600 58.600 60.404 -1.804 RESID 156 (F): CB 40.900 40.900 38.425 2.474 RESID 156 (F): H 8.610 8.610 7.129 1.481 RESID 157 (M): N 111.800 111.800 115.160 -3.360 RESID 157 (M): HA 4.360 4.360 4.507 -0.147 RESID 157 (M): CA 53.300 53.300 54.935 -1.635 RESID 157 (M): CB 32.500 32.500 31.911 0.589 RESID 157 (M): H 7.490 7.490 7.540 -0.050 RESID 158 (K): N 121.970 121.970 120.498 1.472 RESID 158 (K): HA 3.950 3.950 4.025 -0.075 RESID 158 (K): CA 59.300 59.300 59.187 0.113 RESID 158 (K): CB 32.400 32.400 32.100 0.300 RESID 158 (K): H 7.110 7.110 7.449 -0.339 RESID 159 (D): N 116.800 116.800 121.298 -4.498 RESID 159 (D): HA 4.440 4.440 4.633 -0.193 RESID 159 (D): CA 54.900 54.900 54.640 0.260 RESID 159 (D): CB 40.400 40.400 39.489 0.911 RESID 159 (D): H 8.470 8.470 8.381 0.089 RESID 160 (V): N 119.800 119.800 119.882 -0.082 RESID 160 (V): HA 3.790 3.790 4.401 -0.611 RESID 160 (V): CA 63.300 63.300 59.429 3.871 RESID 160 (V): CB 32.100 32.100 34.917 -2.817 RESID 160 (V): H 7.270 7.270 7.670 -0.400 N HA C CA CB H RESID 92 (K): -2.779 -0.434 ----- 1.575 0.066 0.556 RESID 93 (S): -0.814 -0.070 ----- -0.362 2.986 0.355 RESID 94 (E): -1.539 -0.199 ----- 0.693 -0.543 0.701 RESID 95 (E): -0.339 0.019 ----- -0.324 0.377 -0.302 RESID 96 (E): 0.089 0.149 ----- -0.253 0.626 0.128 RESID 97 (L): -1.249 -0.094 ----- 0.031 -0.111 0.852 RESID 98 (S): -0.110 -0.102 ----- -0.553 -0.220 -0.358 RESID 99 (D): -1.963 0.179 ----- 0.911 0.368 -0.791 RESID 100 (L): -2.427 0.002 ----- 0.425 -0.740 0.115 RESID 101 (F): 0.372 1.001 ----- 0.899 0.525 0.017 RESID 102 (R): -2.428 0.081 ----- -0.083 0.454 -0.532 RESID 103 (M): -1.444 0.178 ----- -0.781 2.390 0.190 RESID 104 (F): -3.557 -0.167 ----- -0.974 2.518 -0.046 RESID 105 (D): -0.523 -0.354 ----- -2.132 -2.684 -0.365 RESID 106 (K): -1.576 -0.238 -64.304 0.923 -0.137 -1.403 RESID 107 (N): -3.183 -0.001 ----- -1.297 -1.692 0.024 RESID 108 (A): -0.495 0.042 ----- -0.040 0.231 -0.211 RESID 109 (D): 1.867 0.215 ----- -1.591 -0.233 0.253 RESID 110 (G): 5.482 ----- ----- -0.009 ----- 2.379 RESID 111 (Y): -2.997 -0.269 ----- -0.528 1.680 -0.319 RESID 112 (I): 3.537 0.566 ----- -0.387 -0.092 0.521 RESID 113 (D): 2.174 -0.033 ----- -0.255 -1.779 0.497 RESID 114 (L): -3.491 -0.114 ----- 0.604 0.722 -0.080 RESID 115 (D): -0.872 0.026 ----- -0.083 -0.215 -1.014 RESID 116 (E): 1.443 0.596 ----- -0.587 -0.274 0.790 RESID 117 (L): -0.122 -0.190 ----- 0.792 -0.406 0.364 RESID 118 (K): -0.989 -0.170 ----- 1.775 0.726 0.204 RESID 119 (I): -0.220 0.063 ----- 0.338 0.633 0.575 RESID 120 (M): 1.430 -0.517 ----- -2.025 -0.672 0.093 RESID 121 (L): -1.347 -0.102 ----- -0.086 0.856 0.929 RESID 122 (Q): 0.931 -0.180 ----- 0.236 0.062 -0.102 RESID 123 (A): -0.830 0.166 ----- -0.902 0.327 -0.347 RESID 124 (T): -1.877 -0.073 ----- 1.006 1.634 -0.067 RESID 125 (G): -1.620 ----- ----- 0.640 ----- 0.060 RESID 126 (E): -2.539 -0.068 ----- -1.181 1.061 -0.702 RESID 127 (T): 0.562 -0.363 ----- 1.501 0.284 0.200 RESID 128 (I): 4.740 0.004 ----- -2.758 -1.909 0.235 RESID 129 (T): 5.159 0.423 ----- -3.873 1.865 1.108 RESID 130 (E): 4.540 -0.354 ----- 2.449 -0.678 0.862 RESID 131 (D): -3.864 0.127 ----- -0.727 0.830 -0.234 RESID 132 (D): -0.111 -0.212 ----- 1.220 1.192 -0.969 RESID 133 (I): -3.512 -0.366 ----- 0.702 0.931 -0.733 RESID 134 (E): -1.815 -0.137 ----- -0.411 0.959 -0.746 RESID 135 (E): -3.583 0.089 ----- 0.394 0.056 0.614 RESID 136 (L): -0.564 0.163 ----- -0.330 -0.454 0.793 RESID 137 (M): 0.173 0.149 ----- -1.895 -1.851 -0.607 RESID 138 (K): -1.351 0.078 ----- -0.640 0.627 0.088 RESID 139 (D): -1.587 -0.002 ----- -0.397 2.620 -0.042 RESID 140 (G): -5.239 ----- ----- 0.217 ----- 0.278 RESID 141 (D): -2.317 -0.582 ----- 0.466 -0.446 -0.124 RESID 142 (K): 4.001 -0.038 ----- -0.397 0.808 0.020 RESID 143 (N): -2.335 -0.039 ----- -0.600 -1.476 0.171 RESID 144 (N): -0.899 0.100 ----- 0.855 -0.035 -0.192 RESID 145 (D): 1.848 0.238 ----- -1.756 -0.190 0.501 RESID 146 (G): 5.473 ----- ----- 0.872 ----- 1.637 RESID 147 (R): -4.766 0.166 ----- -0.027 1.169 -0.778 RESID 148 (I): 3.328 0.345 ----- 0.049 0.275 1.089 RESID 149 (D): 0.966 -0.094 ----- 0.120 -2.285 0.530 RESID 150 (Y): -2.207 0.265 ----- 0.287 -0.106 -0.439 RESID 151 (D): -0.518 -0.074 ----- -0.742 0.239 -0.635 RESID 152 (E): 1.468 0.070 ----- 0.053 0.230 0.630 RESID 153 (F): 3.438 -0.208 ----- 0.709 0.650 0.869 RESID 154 (L): -0.108 0.008 ----- 0.643 0.623 -0.134 RESID 155 (E): -2.579 0.152 ----- -0.038 0.792 -0.552 RESID 156 (F): 4.146 -0.338 ----- -1.804 2.474 1.481 RESID 157 (M): -3.360 -0.147 ----- -1.635 0.589 -0.050 RESID 158 (K): 1.472 -0.075 ----- 0.113 0.300 -0.339 RESID 159 (D): -4.498 -0.193 ----- 0.260 0.911 0.089 RESID 160 (V): -0.082 -0.611 ----- 3.871 -2.817 -0.400 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 70 Average Difference: 0.215 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 75 Average Difference: 0.031 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 64.304 ppm Count: 1 Average Difference: 64.304 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 70 Average Difference: 0.124 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 65 Average Difference: -0.225 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 70 Average Difference: -0.064 +/- 0.734 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 116.046 7.784 RESID 91 (G): CA 45.000 45.000 45.894 -0.894 RESID 91 (G): H 6.020 6.020 9.090 -3.070 RESID 92 (K): N 121.100 121.100 123.427 -2.327 RESID 92 (K): HA 4.430 4.430 4.465 -0.035 RESID 92 (K): CA 56.000 56.000 56.013 -0.013 RESID 92 (K): CB 33.800 33.800 33.373 0.427 RESID 92 (K): H 8.610 8.610 8.042 0.568 RESID 93 (S): N 117.190 117.190 116.407 0.783 RESID 93 (S): HA 4.470 4.470 4.788 -0.318 RESID 93 (S): CA 58.100 58.100 57.259 0.841 RESID 93 (S): CB 65.000 65.000 65.938 -0.938 RESID 93 (S): H 8.760 8.760 9.147 -0.387 RESID 94 (E): N 122.350 122.350 123.788 -1.438 RESID 94 (E): HA 4.000 4.000 3.967 0.033 RESID 94 (E): CA 60.000 60.000 60.466 -0.466 RESID 94 (E): CB 29.100 29.100 29.312 -0.212 RESID 94 (E): H 8.890 8.890 9.153 -0.263 RESID 95 (E): N 119.160 119.160 118.810 0.350 RESID 95 (E): HA 4.090 4.090 4.053 0.037 RESID 95 (E): CA 59.700 59.700 59.446 0.254 RESID 95 (E): CB 29.200 29.200 28.879 0.321 RESID 95 (E): H 8.610 8.610 9.068 -0.458 RESID 96 (E): N 120.300 120.300 119.968 0.332 RESID 96 (E): HA 4.290 4.290 4.099 0.191 RESID 96 (E): CA 59.000 59.000 59.041 -0.042 RESID 96 (E): CB 30.200 30.200 29.651 0.549 RESID 96 (E): H 7.930 7.930 7.659 0.271 RESID 97 (L): N 119.340 119.340 119.606 -0.266 RESID 97 (L): HA 4.270 4.270 4.060 0.210 RESID 97 (L): CA 58.500 58.500 57.812 0.688 RESID 97 (L): CB 41.900 41.900 41.490 0.410 RESID 97 (L): H 8.520 8.520 7.416 1.104 RESID 98 (S): N 115.800 115.800 115.203 0.597 RESID 98 (S): HA 4.280 4.280 4.173 0.107 RESID 98 (S): CA 62.300 62.300 62.540 -0.240 RESID 98 (S): CB 62.500 62.500 63.131 -0.631 RESID 98 (S): H 8.700 8.700 9.041 -0.341 RESID 99 (D): N 121.600 121.600 122.159 -0.559 RESID 99 (D): HA 4.700 4.700 4.465 0.235 RESID 99 (D): CA 58.500 58.500 57.572 0.928 RESID 99 (D): CB 41.400 41.400 41.043 0.357 RESID 99 (D): H 7.510 7.510 8.194 -0.684 RESID 100 (L): N 117.900 117.900 119.284 -1.384 RESID 100 (L): HA 4.150 4.150 4.250 -0.100 RESID 100 (L): CA 58.300 58.300 57.408 0.892 RESID 100 (L): CB 41.600 41.600 41.177 0.423 RESID 100 (L): H 8.170 8.170 7.619 0.551 RESID 101 (F): N 120.490 120.490 121.067 -0.577 RESID 101 (F): HA 4.270 4.270 2.965 1.305 RESID 101 (F): CA 62.200 62.200 61.562 0.638 RESID 101 (F): CB 39.200 39.200 38.743 0.457 RESID 101 (F): H 8.760 8.760 8.772 -0.012 RESID 102 (R): N 115.520 115.520 117.369 -1.849 RESID 102 (R): HA 3.970 3.970 3.917 0.053 RESID 102 (R): CA 59.200 59.200 59.348 -0.148 RESID 102 (R): CB 30.400 30.400 30.055 0.345 RESID 102 (R): H 7.470 7.470 8.360 -0.890 RESID 103 (M): N 114.150 114.150 115.648 -1.498 RESID 103 (M): HA 4.370 4.370 4.089 0.281 RESID 103 (M): CA 55.900 55.900 58.124 -2.224 RESID 103 (M): CB 34.300 34.300 32.639 1.661 RESID 103 (M): H 7.590 7.590 7.333 0.257 RESID 104 (F): N 115.060 115.060 117.381 -2.321 RESID 104 (F): HA 4.290 4.290 4.158 0.132 RESID 104 (F): CA 59.400 59.400 59.912 -0.512 RESID 104 (F): CB 41.700 41.700 39.226 2.474 RESID 104 (F): H 7.380 7.380 7.331 0.049 RESID 105 (D): N 116.710 116.710 118.625 -1.915 RESID 105 (D): HA 4.420 4.420 4.738 -0.318 RESID 105 (D): CA 52.400 52.400 52.711 -0.311 RESID 105 (D): CB 39.000 39.000 39.299 -0.299 RESID 105 (D): H 7.270 7.270 8.033 -0.763 RESID 106 (K): N 124.270 124.270 126.995 -2.725 RESID 106 (K): HA 4.030 4.030 3.976 0.054 RESID 106 (K): C 113.428 113.428 177.711 -64.283 RESID 106 (K): CA 58.200 58.200 58.965 -0.765 RESID 106 (K): CB 32.900 32.900 32.501 0.399 RESID 106 (K): H 7.510 7.510 8.128 -0.618 RESID 107 (N): N 113.600 113.600 115.341 -1.741 RESID 107 (N): HA 4.730 4.730 4.688 0.042 RESID 107 (N): CA 51.700 51.700 52.539 -0.839 RESID 107 (N): CB 36.900 36.900 38.687 -1.787 RESID 107 (N): H 8.000 8.000 7.963 0.037 RESID 108 (A): N 121.600 121.600 119.382 2.218 RESID 108 (A): HA 4.070 4.070 4.121 -0.051 RESID 108 (A): CA 53.300 53.300 53.237 0.063 RESID 108 (A): CB 17.100 17.100 16.531 0.569 RESID 108 (A): H 7.810 7.810 7.523 0.287 RESID 109 (D): N 118.480 118.480 118.364 0.116 RESID 109 (D): HA 4.700 4.700 4.659 0.041 RESID 109 (D): CA 53.200 53.200 53.534 -0.334 RESID 109 (D): CB 41.000 41.000 41.077 -0.077 RESID 109 (D): H 8.520 8.520 7.990 0.530 RESID 110 (G): N 112.250 112.250 106.283 5.967 RESID 110 (G): CA 45.000 45.000 45.775 -0.775 RESID 110 (G): H 10.400 10.400 9.061 1.339 RESID 111 (Y): N 115.590 115.590 118.015 -2.425 RESID 111 (Y): HA 5.170 5.170 5.330 -0.160 RESID 111 (Y): CA 56.100 56.100 56.933 -0.833 RESID 111 (Y): CB 43.100 43.100 42.442 0.658 RESID 111 (Y): H 8.000 8.000 8.358 -0.358 RESID 112 (I): N 125.560 125.560 121.255 4.305 RESID 112 (I): HA 4.760 4.760 4.353 0.407 RESID 112 (I): CA 60.600 60.600 60.642 -0.042 RESID 112 (I): CB 39.000 39.000 39.310 -0.310 RESID 112 (I): H 9.830 9.830 9.322 0.508 RESID 113 (D): N 128.350 128.350 127.154 1.196 RESID 113 (D): HA 4.960 4.960 5.106 -0.146 RESID 113 (D): CA 52.000 52.000 51.794 0.206 RESID 113 (D): CB 42.200 42.200 44.127 -1.927 RESID 113 (D): H 9.030 9.030 8.246 0.784 RESID 114 (L): N 118.300 118.300 123.667 -5.367 RESID 114 (L): HA 3.980 3.980 4.002 -0.022 RESID 114 (L): CA 58.800 58.800 58.724 0.076 RESID 114 (L): CB 42.600 42.600 42.007 0.593 RESID 114 (L): H 8.530 8.530 8.709 -0.179 RESID 115 (D): N 118.300 118.300 117.662 0.638 RESID 115 (D): HA 4.370 4.370 4.313 0.057 RESID 115 (D): CA 58.000 58.000 57.990 0.010 RESID 115 (D): CB 40.640 40.640 40.355 0.285 RESID 115 (D): H 7.920 7.920 8.806 -0.886 RESID 116 (E): N 121.400 121.400 120.067 1.333 RESID 116 (E): HA 4.630 4.630 4.073 0.557 RESID 116 (E): CA 58.500 58.500 59.115 -0.616 RESID 116 (E): CB 29.400 29.400 29.672 -0.272 RESID 116 (E): H 8.670 8.670 7.483 1.187 RESID 117 (L): N 121.200 121.200 119.529 1.671 RESID 117 (L): HA 3.990 3.990 4.019 -0.029 RESID 117 (L): CA 58.460 58.460 57.687 0.773 RESID 117 (L): CB 42.050 42.050 41.924 0.126 RESID 117 (L): H 8.670 8.670 8.636 0.034 RESID 118 (K): N 118.800 118.800 119.862 -1.062 RESID 118 (K): HA 3.820 3.820 3.986 -0.166 RESID 118 (K): CA 61.300 61.300 59.640 1.660 RESID 118 (K): CB 32.500 32.500 31.872 0.628 RESID 118 (K): H 8.610 8.610 8.561 0.049 RESID 119 (I): N 119.400 119.400 120.043 -0.643 RESID 119 (I): HA 3.810 3.810 3.746 0.064 RESID 119 (I): CA 65.100 65.100 63.436 1.664 RESID 119 (I): CB 38.200 38.200 36.853 1.347 RESID 119 (I): H 8.180 8.180 7.403 0.777 RESID 120 (M): N 119.340 119.340 118.582 0.758 RESID 120 (M): HA 3.360 3.360 4.022 -0.662 RESID 120 (M): CA 57.100 57.100 58.992 -1.893 RESID 120 (M): CB 31.600 31.600 31.884 -0.283 RESID 120 (M): H 7.500 7.500 7.391 0.110 RESID 121 (L): N 117.920 117.920 120.215 -2.295 RESID 121 (L): HA 4.030 4.030 4.017 0.013 RESID 121 (L): CA 57.600 57.600 57.438 0.162 RESID 121 (L): CB 41.700 41.700 40.612 1.088 RESID 121 (L): H 8.520 8.520 8.160 0.360 RESID 122 (Q): N 120.780 120.780 116.970 3.810 RESID 122 (Q): HA 4.110 4.110 3.930 0.180 RESID 122 (Q): CA 58.800 58.800 58.505 0.295 RESID 122 (Q): CB 28.000 28.000 28.561 -0.561 RESID 122 (Q): H 8.810 8.810 7.957 0.853 RESID 123 (A): N 121.220 121.220 120.700 0.520 RESID 123 (A): HA 4.300 4.300 4.248 0.052 RESID 123 (A): CA 53.600 53.600 53.910 -0.310 RESID 123 (A): CB 18.500 18.500 19.496 -0.996 RESID 123 (A): H 7.580 7.580 7.636 -0.056 RESID 124 (T): N 106.720 106.720 112.099 -5.379 RESID 124 (T): HA 4.050 4.050 4.470 -0.420 RESID 124 (T): CA 64.200 64.200 61.781 2.419 RESID 124 (T): CB 71.300 71.300 68.162 3.138 RESID 124 (T): H 7.490 7.490 7.728 -0.238 RESID 125 (G): N 108.350 108.350 112.221 -3.871 RESID 125 (G): CA 45.600 45.600 45.485 0.115 RESID 125 (G): H 7.680 7.680 7.908 -0.228 RESID 126 (E): N 120.100 120.100 119.791 0.309 RESID 126 (E): HA 4.280 4.280 4.368 -0.088 RESID 126 (E): CA 55.200 55.200 56.719 -1.519 RESID 126 (E): CB 31.000 31.000 30.348 0.652 RESID 126 (E): H 7.500 7.500 8.555 -1.055 RESID 127 (T): N 119.830 119.830 115.329 4.501 RESID 127 (T): HA 4.170 4.170 4.494 -0.324 RESID 127 (T): CA 63.700 63.700 61.844 1.856 RESID 127 (T): CB 68.800 68.800 69.877 -1.077 RESID 127 (T): H 8.650 8.650 8.124 0.526 RESID 128 (I): N 128.630 128.630 126.508 2.122 RESID 128 (I): HA 4.640 4.640 4.420 0.220 RESID 128 (I): CA 57.700 57.700 59.866 -2.166 RESID 128 (I): CB 38.200 38.200 39.367 -1.167 RESID 128 (I): H 8.370 8.370 8.486 -0.116 RESID 129 (T): N 119.830 119.830 118.453 1.377 RESID 129 (T): HA 4.750 4.750 4.634 0.116 RESID 129 (T): CA 59.700 59.700 59.529 0.171 RESID 129 (T): CB 72.300 72.300 70.953 1.347 RESID 129 (T): H 9.680 9.680 7.925 1.755 RESID 130 (E): N 119.760 119.760 121.395 -1.635 RESID 130 (E): HA 4.030 4.030 3.977 0.053 RESID 130 (E): CA 59.800 59.800 61.008 -1.208 RESID 130 (E): CB 29.100 29.100 29.477 -0.377 RESID 130 (E): H 8.920 8.920 8.944 -0.024 RESID 131 (D): N 117.750 117.750 118.370 -0.620 RESID 131 (D): HA 4.380 4.380 4.370 0.010 RESID 131 (D): CA 57.300 57.300 57.646 -0.346 RESID 131 (D): CB 40.800 40.800 40.514 0.286 RESID 131 (D): H 7.830 7.830 8.501 -0.671 RESID 132 (D): N 119.880 119.880 119.971 -0.091 RESID 132 (D): HA 4.220 4.220 4.418 -0.198 RESID 132 (D): CA 58.200 58.200 57.345 0.855 RESID 132 (D): CB 42.100 42.100 41.017 1.083 RESID 132 (D): H 7.570 7.570 7.801 -0.231 RESID 133 (I): N 116.580 116.580 120.141 -3.561 RESID 133 (I): HA 3.340 3.340 3.666 -0.326 RESID 133 (I): CA 65.500 65.500 65.299 0.201 RESID 133 (I): CB 38.700 38.700 37.896 0.804 RESID 133 (I): H 7.180 7.180 8.098 -0.918 RESID 134 (E): N 117.740 117.740 120.249 -2.509 RESID 134 (E): HA 3.890 3.890 3.992 -0.102 RESID 134 (E): CA 59.600 59.600 60.394 -0.794 RESID 134 (E): CB 30.100 30.100 29.414 0.686 RESID 134 (E): H 8.150 8.150 8.799 -0.649 RESID 135 (E): N 116.300 116.300 119.118 -2.818 RESID 135 (E): HA 4.220 4.220 4.110 0.110 RESID 135 (E): CA 58.900 58.900 58.585 0.315 RESID 135 (E): CB 29.300 29.300 29.071 0.229 RESID 135 (E): H 8.430 8.430 8.509 -0.079 RESID 136 (L): N 120.700 120.700 122.079 -1.379 RESID 136 (L): HA 4.260 4.260 4.142 0.118 RESID 136 (L): CA 57.400 57.400 58.117 -0.717 RESID 136 (L): CB 41.700 41.700 41.942 -0.242 RESID 136 (L): H 8.100 8.100 7.538 0.562 RESID 137 (M): N 117.930 117.930 117.688 0.242 RESID 137 (M): HA 4.290 4.290 4.280 0.010 RESID 137 (M): CA 57.700 57.700 57.588 0.112 RESID 137 (M): CB 30.600 30.600 31.502 -0.902 RESID 137 (M): H 8.180 8.180 8.185 -0.005 RESID 138 (K): N 117.370 117.370 118.902 -1.532 RESID 138 (K): HA 4.070 4.070 4.078 -0.008 RESID 138 (K): CA 59.000 59.000 59.182 -0.182 RESID 138 (K): CB 32.600 32.600 32.169 0.431 RESID 138 (K): H 8.060 8.060 8.665 -0.605 RESID 139 (D): N 117.330 117.330 117.593 -0.263 RESID 139 (D): HA 4.380 4.380 4.477 -0.097 RESID 139 (D): CA 56.700 56.700 56.248 0.452 RESID 139 (D): CB 43.200 43.200 40.993 2.207 RESID 139 (D): H 7.650 7.650 8.074 -0.424 RESID 140 (G): N 101.850 101.850 104.335 -2.485 RESID 140 (G): CA 46.200 46.200 43.814 2.386 RESID 140 (G): H 7.850 7.850 7.378 0.472 RESID 141 (D): N 120.420 120.420 123.021 -2.601 RESID 141 (D): HA 4.570 4.570 4.734 -0.164 RESID 141 (D): CA 53.200 53.200 54.046 -0.846 RESID 141 (D): CB 39.500 39.500 40.509 -1.009 RESID 141 (D): H 8.500 8.500 8.564 -0.064 RESID 142 (K): N 125.890 125.890 127.134 -1.244 RESID 142 (K): HA 4.150 4.150 3.944 0.206 RESID 142 (K): CA 57.900 57.900 58.953 -1.053 RESID 142 (K): CB 33.000 33.000 32.498 0.502 RESID 142 (K): H 7.740 7.740 8.235 -0.495 RESID 143 (N): N 113.610 113.610 114.504 -0.894 RESID 143 (N): HA 4.800 4.800 4.794 0.006 RESID 143 (N): CA 51.700 51.700 53.130 -1.430 RESID 143 (N): CB 37.200 37.200 38.513 -1.312 RESID 143 (N): H 8.120 8.120 8.391 -0.271 RESID 144 (N): N 115.900 115.900 117.445 -1.545 RESID 144 (N): HA 4.500 4.500 4.520 -0.020 RESID 144 (N): CA 55.100 55.100 54.304 0.796 RESID 144 (N): CB 37.800 37.800 37.757 0.043 RESID 144 (N): H 7.720 7.720 8.223 -0.503 RESID 145 (D): N 118.570 118.570 115.773 2.797 RESID 145 (D): HA 4.710 4.710 4.699 0.011 RESID 145 (D): CA 53.000 53.000 53.489 -0.489 RESID 145 (D): CB 41.000 41.000 40.761 0.238 RESID 145 (D): H 8.680 8.680 8.377 0.303 RESID 146 (G): N 112.940 112.940 108.033 4.907 RESID 146 (G): CA 45.700 45.700 45.026 0.674 RESID 146 (G): H 10.320 10.320 8.019 2.301 RESID 147 (R): N 115.440 115.440 119.788 -4.348 RESID 147 (R): HA 4.910 4.910 5.191 -0.281 RESID 147 (R): CA 54.000 54.000 54.527 -0.527 RESID 147 (R): CB 34.400 34.400 34.137 0.263 RESID 147 (R): H 7.690 7.690 8.306 -0.616 RESID 148 (I): N 126.090 126.090 123.002 3.088 RESID 148 (I): HA 5.050 5.050 5.105 -0.055 RESID 148 (I): CA 60.600 60.600 60.468 0.132 RESID 148 (I): CB 40.000 40.000 39.855 0.145 RESID 148 (I): H 9.430 9.430 9.182 0.248 RESID 149 (D): N 129.170 129.170 129.084 0.086 RESID 149 (D): HA 5.160 5.160 5.121 0.039 RESID 149 (D): CA 52.500 52.500 52.986 -0.486 RESID 149 (D): CB 41.900 41.900 43.019 -1.119 RESID 149 (D): H 9.390 9.390 9.019 0.371 RESID 150 (Y): N 118.600 118.600 119.708 -1.108 RESID 150 (Y): HA 3.380 3.380 2.988 0.392 RESID 150 (Y): CA 62.200 62.200 62.467 -0.267 RESID 150 (Y): CB 38.200 38.200 38.284 -0.084 RESID 150 (Y): H 8.420 8.420 8.129 0.291 RESID 151 (D): N 118.060 118.060 117.825 0.235 RESID 151 (D): HA 4.080 4.080 4.288 -0.208 RESID 151 (D): CA 57.900 57.900 57.718 0.182 RESID 151 (D): CB 40.600 40.600 40.855 -0.255 RESID 151 (D): H 7.740 7.740 8.487 -0.747 RESID 152 (E): N 120.480 120.480 120.127 0.353 RESID 152 (E): HA 4.030 4.030 4.053 -0.023 RESID 152 (E): CA 58.700 58.700 59.144 -0.444 RESID 152 (E): CB 29.700 29.700 29.955 -0.255 RESID 152 (E): H 8.880 8.880 8.674 0.206 RESID 153 (F): N 124.990 124.990 121.220 3.770 RESID 153 (F): HA 4.000 4.000 4.407 -0.407 RESID 153 (F): CA 61.800 61.800 61.541 0.259 RESID 153 (F): CB 39.800 39.800 39.431 0.369 RESID 153 (F): H 9.280 9.280 8.544 0.736 RESID 154 (L): N 117.780 117.780 118.064 -0.284 RESID 154 (L): HA 3.650 3.650 3.692 -0.042 RESID 154 (L): CA 58.200 58.200 58.279 -0.078 RESID 154 (L): CB 41.400 41.400 40.938 0.462 RESID 154 (L): H 7.880 7.880 8.461 -0.581 RESID 155 (E): N 116.556 116.556 118.800 -2.244 RESID 155 (E): HA 4.050 4.050 3.961 0.089 RESID 155 (E): CA 58.900 58.900 59.425 -0.525 RESID 155 (E): CB 29.500 29.500 28.800 0.700 RESID 155 (E): H 6.910 6.910 7.794 -0.884 RESID 156 (F): N 121.800 121.800 118.647 3.153 RESID 156 (F): HA 4.120 4.120 4.083 0.037 RESID 156 (F): CA 58.600 58.600 60.786 -2.187 RESID 156 (F): CB 40.900 40.900 38.542 2.358 RESID 156 (F): H 8.610 8.610 7.509 1.101 RESID 157 (M): N 111.800 111.800 114.817 -3.017 RESID 157 (M): HA 4.360 4.360 4.211 0.149 RESID 157 (M): CA 53.300 53.300 55.947 -2.647 RESID 157 (M): CB 32.500 32.500 32.614 -0.114 RESID 157 (M): H 7.490 7.490 7.637 -0.147 RESID 158 (K): N 121.970 121.970 116.826 5.144 RESID 158 (K): HA 3.950 3.950 4.119 -0.169 RESID 158 (K): CA 59.300 59.300 58.214 1.086 RESID 158 (K): CB 32.400 32.400 32.815 -0.415 RESID 158 (K): H 7.110 7.110 8.214 -1.104 RESID 159 (D): N 116.800 116.800 120.809 -4.009 RESID 159 (D): HA 4.440 4.440 4.852 -0.412 RESID 159 (D): CA 54.900 54.900 54.469 0.431 RESID 159 (D): CB 40.400 40.400 40.367 0.033 RESID 159 (D): H 8.470 8.470 7.595 0.875 RESID 160 (V): N 119.800 119.800 124.714 -4.914 RESID 160 (V): HA 3.790 3.790 4.330 -0.540 RESID 160 (V): CA 63.300 63.300 61.599 1.701 RESID 160 (V): CB 32.100 32.100 34.204 -2.104 RESID 160 (V): H 7.270 7.270 7.996 -0.726 N HA C CA CB H RESID 92 (K): -2.327 -0.035 ----- -0.013 0.427 0.568 RESID 93 (S): 0.783 -0.318 ----- 0.841 -0.938 -0.387 RESID 94 (E): -1.438 0.033 ----- -0.466 -0.212 -0.263 RESID 95 (E): 0.350 0.037 ----- 0.254 0.321 -0.458 RESID 96 (E): 0.332 0.191 ----- -0.042 0.549 0.271 RESID 97 (L): -0.266 0.210 ----- 0.688 0.410 1.104 RESID 98 (S): 0.597 0.107 ----- -0.240 -0.631 -0.341 RESID 99 (D): -0.559 0.235 ----- 0.928 0.357 -0.684 RESID 100 (L): -1.384 -0.100 ----- 0.892 0.423 0.551 RESID 101 (F): -0.577 1.305 ----- 0.638 0.457 -0.012 RESID 102 (R): -1.849 0.053 ----- -0.148 0.345 -0.890 RESID 103 (M): -1.498 0.281 ----- -2.224 1.661 0.257 RESID 104 (F): -2.321 0.132 ----- -0.512 2.474 0.049 RESID 105 (D): -1.915 -0.318 ----- -0.311 -0.299 -0.763 RESID 106 (K): -2.725 0.054 -64.283 -0.765 0.399 -0.618 RESID 107 (N): -1.741 0.042 ----- -0.839 -1.787 0.037 RESID 108 (A): 2.218 -0.051 ----- 0.063 0.569 0.287 RESID 109 (D): 0.116 0.041 ----- -0.334 -0.077 0.530 RESID 110 (G): 5.967 ----- ----- -0.775 ----- 1.339 RESID 111 (Y): -2.425 -0.160 ----- -0.833 0.658 -0.358 RESID 112 (I): 4.305 0.407 ----- -0.042 -0.310 0.508 RESID 113 (D): 1.196 -0.146 ----- 0.206 -1.927 0.784 RESID 114 (L): -5.367 -0.022 ----- 0.076 0.593 -0.179 RESID 115 (D): 0.638 0.057 ----- 0.010 0.285 -0.886 RESID 116 (E): 1.333 0.557 ----- -0.616 -0.272 1.187 RESID 117 (L): 1.671 -0.029 ----- 0.773 0.126 0.034 RESID 118 (K): -1.062 -0.166 ----- 1.660 0.628 0.049 RESID 119 (I): -0.643 0.064 ----- 1.664 1.347 0.777 RESID 120 (M): 0.758 -0.662 ----- -1.893 -0.283 0.110 RESID 121 (L): -2.295 0.013 ----- 0.162 1.088 0.360 RESID 122 (Q): 3.810 0.180 ----- 0.295 -0.561 0.853 RESID 123 (A): 0.520 0.052 ----- -0.310 -0.996 -0.056 RESID 124 (T): -5.379 -0.420 ----- 2.419 3.138 -0.238 RESID 125 (G): -3.871 ----- ----- 0.115 ----- -0.228 RESID 126 (E): 0.309 -0.088 ----- -1.519 0.652 -1.055 RESID 127 (T): 4.501 -0.324 ----- 1.856 -1.077 0.526 RESID 128 (I): 2.122 0.220 ----- -2.166 -1.167 -0.116 RESID 129 (T): 1.377 0.116 ----- 0.171 1.347 1.755 RESID 130 (E): -1.635 0.053 ----- -1.208 -0.377 -0.024 RESID 131 (D): -0.620 0.010 ----- -0.346 0.286 -0.671 RESID 132 (D): -0.091 -0.198 ----- 0.855 1.083 -0.231 RESID 133 (I): -3.561 -0.326 ----- 0.201 0.804 -0.918 RESID 134 (E): -2.509 -0.102 ----- -0.794 0.686 -0.649 RESID 135 (E): -2.818 0.110 ----- 0.315 0.229 -0.079 RESID 136 (L): -1.379 0.118 ----- -0.717 -0.242 0.562 RESID 137 (M): 0.242 0.010 ----- 0.112 -0.902 -0.005 RESID 138 (K): -1.532 -0.008 ----- -0.182 0.431 -0.605 RESID 139 (D): -0.263 -0.097 ----- 0.452 2.207 -0.424 RESID 140 (G): -2.485 ----- ----- 2.386 ----- 0.472 RESID 141 (D): -2.601 -0.164 ----- -0.846 -1.009 -0.064 RESID 142 (K): -1.244 0.206 ----- -1.053 0.502 -0.495 RESID 143 (N): -0.894 0.006 ----- -1.430 -1.312 -0.271 RESID 144 (N): -1.545 -0.020 ----- 0.796 0.043 -0.503 RESID 145 (D): 2.797 0.011 ----- -0.489 0.238 0.303 RESID 146 (G): 4.907 ----- ----- 0.674 ----- 2.301 RESID 147 (R): -4.348 -0.281 ----- -0.527 0.263 -0.616 RESID 148 (I): 3.088 -0.055 ----- 0.132 0.145 0.248 RESID 149 (D): 0.086 0.039 ----- -0.486 -1.119 0.371 RESID 150 (Y): -1.108 0.392 ----- -0.267 -0.084 0.291 RESID 151 (D): 0.235 -0.208 ----- 0.182 -0.255 -0.747 RESID 152 (E): 0.353 -0.023 ----- -0.444 -0.255 0.206 RESID 153 (F): 3.770 -0.407 ----- 0.259 0.369 0.736 RESID 154 (L): -0.284 -0.042 ----- -0.078 0.462 -0.581 RESID 155 (E): -2.244 0.089 ----- -0.525 0.700 -0.884 RESID 156 (F): 3.153 0.037 ----- -2.187 2.358 1.101 RESID 157 (M): -3.017 0.149 ----- -2.647 -0.114 -0.147 RESID 158 (K): 5.144 -0.169 ----- 1.086 -0.415 -1.104 RESID 159 (D): -4.009 -0.412 ----- 0.431 0.033 0.875 RESID 160 (V): -4.914 -0.540 ----- 1.701 -2.104 -0.726 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 70 Average Difference: 0.261 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 75 Average Difference: 0.038 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 64.283 ppm Count: 1 Average Difference: 64.283 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 70 Average Difference: 0.084 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 65 Average Difference: -0.159 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 70 Average Difference: 0.014 +/- 0.772 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.530 13.300 RESID 91 (G): CA 45.000 45.000 46.198 -1.198 RESID 91 (G): H 6.020 6.020 9.355 -3.335 RESID 92 (K): N 121.100 121.100 117.958 3.142 RESID 92 (K): HA 4.430 4.430 4.513 -0.083 RESID 92 (K): CA 56.000 56.000 56.573 -0.573 RESID 92 (K): CB 33.800 33.800 35.355 -1.555 RESID 92 (K): H 8.610 8.610 8.871 -0.261 RESID 93 (S): N 117.190 117.190 116.122 1.068 RESID 93 (S): HA 4.470 4.470 4.746 -0.276 RESID 93 (S): CA 58.100 58.100 57.522 0.578 RESID 93 (S): CB 65.000 65.000 65.648 -0.648 RESID 93 (S): H 8.760 8.760 8.969 -0.209 RESID 94 (E): N 122.350 122.350 125.401 -3.051 RESID 94 (E): HA 4.000 4.000 4.130 -0.130 RESID 94 (E): CA 60.000 60.000 59.453 0.547 RESID 94 (E): CB 29.100 29.100 29.149 -0.049 RESID 94 (E): H 8.890 8.890 9.148 -0.258 RESID 95 (E): N 119.160 119.160 119.828 -0.668 RESID 95 (E): HA 4.090 4.090 4.246 -0.156 RESID 95 (E): CA 59.700 59.700 58.962 0.738 RESID 95 (E): CB 29.200 29.200 29.113 0.087 RESID 95 (E): H 8.610 8.610 8.897 -0.287 RESID 96 (E): N 120.300 120.300 120.535 -0.235 RESID 96 (E): HA 4.290 4.290 4.103 0.187 RESID 96 (E): CA 59.000 59.000 58.868 0.132 RESID 96 (E): CB 30.200 30.200 29.375 0.825 RESID 96 (E): H 7.930 7.930 7.765 0.165 RESID 97 (L): N 119.340 119.340 119.100 0.240 RESID 97 (L): HA 4.270 4.270 4.143 0.127 RESID 97 (L): CA 58.500 58.500 57.457 1.043 RESID 97 (L): CB 41.900 41.900 41.649 0.251 RESID 97 (L): H 8.520 8.520 8.161 0.359 RESID 98 (S): N 115.800 115.800 115.224 0.576 RESID 98 (S): HA 4.280 4.280 4.449 -0.169 RESID 98 (S): CA 62.300 62.300 62.296 0.004 RESID 98 (S): CB 62.500 62.500 62.962 -0.462 RESID 98 (S): H 8.700 8.700 8.305 0.395 RESID 99 (D): N 121.600 121.600 121.819 -0.219 RESID 99 (D): HA 4.700 4.700 4.492 0.208 RESID 99 (D): CA 58.500 58.500 57.146 1.354 RESID 99 (D): CB 41.400 41.400 40.981 0.419 RESID 99 (D): H 7.510 7.510 7.798 -0.288 RESID 100 (L): N 117.900 117.900 119.650 -1.750 RESID 100 (L): HA 4.150 4.150 4.120 0.030 RESID 100 (L): CA 58.300 58.300 57.468 0.833 RESID 100 (L): CB 41.600 41.600 42.075 -0.475 RESID 100 (L): H 8.170 8.170 7.598 0.572 RESID 101 (F): N 120.490 120.490 120.386 0.104 RESID 101 (F): HA 4.270 4.270 2.991 1.279 RESID 101 (F): CA 62.200 62.200 61.342 0.859 RESID 101 (F): CB 39.200 39.200 38.798 0.402 RESID 101 (F): H 8.760 8.760 7.689 1.071 RESID 102 (R): N 115.520 115.520 117.205 -1.685 RESID 102 (R): HA 3.970 3.970 3.996 -0.026 RESID 102 (R): CA 59.200 59.200 59.042 0.158 RESID 102 (R): CB 30.400 30.400 29.939 0.461 RESID 102 (R): H 7.470 7.470 7.761 -0.291 RESID 103 (M): N 114.150 114.150 115.595 -1.445 RESID 103 (M): HA 4.370 4.370 4.127 0.243 RESID 103 (M): CA 55.900 55.900 56.941 -1.041 RESID 103 (M): CB 34.300 34.300 31.980 2.320 RESID 103 (M): H 7.590 7.590 7.586 0.004 RESID 104 (F): N 115.060 115.060 119.089 -4.029 RESID 104 (F): HA 4.290 4.290 4.450 -0.160 RESID 104 (F): CA 59.400 59.400 59.651 -0.251 RESID 104 (F): CB 41.700 41.700 39.174 2.526 RESID 104 (F): H 7.380 7.380 7.340 0.040 RESID 105 (D): N 116.710 116.710 118.902 -2.192 RESID 105 (D): HA 4.420 4.420 4.755 -0.335 RESID 105 (D): CA 52.400 52.400 53.186 -0.786 RESID 105 (D): CB 39.000 39.000 40.275 -1.275 RESID 105 (D): H 7.270 7.270 7.917 -0.647 RESID 106 (K): N 124.270 124.270 125.836 -1.566 RESID 106 (K): HA 4.030 4.030 4.061 -0.031 RESID 106 (K): C 113.428 113.428 177.995 -64.567 RESID 106 (K): CA 58.200 58.200 58.648 -0.448 RESID 106 (K): CB 32.900 32.900 32.466 0.434 RESID 106 (K): H 7.510 7.510 8.262 -0.752 RESID 107 (N): N 113.600 113.600 115.218 -1.618 RESID 107 (N): HA 4.730 4.730 4.649 0.081 RESID 107 (N): CA 51.700 51.700 52.680 -0.980 RESID 107 (N): CB 36.900 36.900 38.901 -2.001 RESID 107 (N): H 8.000 8.000 7.953 0.047 RESID 108 (A): N 121.600 121.600 119.282 2.318 RESID 108 (A): HA 4.070 4.070 4.238 -0.168 RESID 108 (A): CA 53.300 53.300 53.007 0.293 RESID 108 (A): CB 17.100 17.100 16.338 0.762 RESID 108 (A): H 7.810 7.810 7.784 0.026 RESID 109 (D): N 118.480 118.480 118.900 -0.420 RESID 109 (D): HA 4.700 4.700 4.612 0.088 RESID 109 (D): CA 53.200 53.200 53.763 -0.563 RESID 109 (D): CB 41.000 41.000 41.286 -0.286 RESID 109 (D): H 8.520 8.520 8.168 0.352 RESID 110 (G): N 112.250 112.250 106.320 5.930 RESID 110 (G): CA 45.000 45.000 45.224 -0.224 RESID 110 (G): H 10.400 10.400 8.791 1.609 RESID 111 (Y): N 115.590 115.590 119.600 -4.010 RESID 111 (Y): HA 5.170 5.170 5.361 -0.191 RESID 111 (Y): CA 56.100 56.100 57.203 -1.103 RESID 111 (Y): CB 43.100 43.100 41.851 1.249 RESID 111 (Y): H 8.000 8.000 8.431 -0.431 RESID 112 (I): N 125.560 125.560 123.407 2.153 RESID 112 (I): HA 4.760 4.760 4.431 0.329 RESID 112 (I): CA 60.600 60.600 60.928 -0.329 RESID 112 (I): CB 39.000 39.000 38.861 0.139 RESID 112 (I): H 9.830 9.830 9.276 0.554 RESID 113 (D): N 128.350 128.350 126.252 2.098 RESID 113 (D): HA 4.960 4.960 5.075 -0.115 RESID 113 (D): CA 52.000 52.000 52.982 -0.982 RESID 113 (D): CB 42.200 42.200 44.481 -2.281 RESID 113 (D): H 9.030 9.030 8.965 0.065 RESID 114 (L): N 118.300 118.300 120.441 -2.141 RESID 114 (L): HA 3.980 3.980 4.149 -0.169 RESID 114 (L): CA 58.800 58.800 58.896 -0.096 RESID 114 (L): CB 42.600 42.600 41.639 0.961 RESID 114 (L): H 8.530 8.530 8.906 -0.376 RESID 115 (D): N 118.300 118.300 119.884 -1.584 RESID 115 (D): HA 4.370 4.370 4.321 0.049 RESID 115 (D): CA 58.000 58.000 57.756 0.244 RESID 115 (D): CB 40.640 40.640 40.177 0.463 RESID 115 (D): H 7.920 7.920 8.040 -0.120 RESID 116 (E): N 121.400 121.400 120.078 1.322 RESID 116 (E): HA 4.630 4.630 4.031 0.599 RESID 116 (E): CA 58.500 58.500 59.066 -0.566 RESID 116 (E): CB 29.400 29.400 29.600 -0.200 RESID 116 (E): H 8.670 8.670 8.191 0.479 RESID 117 (L): N 121.200 121.200 121.544 -0.344 RESID 117 (L): HA 3.990 3.990 4.118 -0.128 RESID 117 (L): CA 58.460 58.460 57.772 0.688 RESID 117 (L): CB 42.050 42.050 42.149 -0.099 RESID 117 (L): H 8.670 8.670 8.520 0.150 RESID 118 (K): N 118.800 118.800 119.935 -1.135 RESID 118 (K): HA 3.820 3.820 3.910 -0.090 RESID 118 (K): CA 61.300 61.300 60.075 1.225 RESID 118 (K): CB 32.500 32.500 32.215 0.285 RESID 118 (K): H 8.610 8.610 8.159 0.451 RESID 119 (I): N 119.400 119.400 119.727 -0.327 RESID 119 (I): HA 3.810 3.810 3.604 0.206 RESID 119 (I): CA 65.100 65.100 64.947 0.153 RESID 119 (I): CB 38.200 38.200 37.747 0.453 RESID 119 (I): H 8.180 8.180 7.715 0.465 RESID 120 (M): N 119.340 119.340 118.141 1.199 RESID 120 (M): HA 3.360 3.360 4.019 -0.659 RESID 120 (M): CA 57.100 57.100 59.153 -2.053 RESID 120 (M): CB 31.600 31.600 32.493 -0.893 RESID 120 (M): H 7.500 7.500 7.276 0.224 RESID 121 (L): N 117.920 117.920 120.671 -2.751 RESID 121 (L): HA 4.030 4.030 4.183 -0.153 RESID 121 (L): CA 57.600 57.600 57.722 -0.122 RESID 121 (L): CB 41.700 41.700 40.996 0.704 RESID 121 (L): H 8.520 8.520 8.506 0.014 RESID 122 (Q): N 120.780 120.780 117.549 3.231 RESID 122 (Q): HA 4.110 4.110 4.182 -0.072 RESID 122 (Q): CA 58.800 58.800 58.482 0.318 RESID 122 (Q): CB 28.000 28.000 28.382 -0.382 RESID 122 (Q): H 8.810 8.810 8.595 0.215 RESID 123 (A): N 121.220 121.220 120.272 0.948 RESID 123 (A): HA 4.300 4.300 4.167 0.133 RESID 123 (A): CA 53.600 53.600 54.612 -1.012 RESID 123 (A): CB 18.500 18.500 18.758 -0.258 RESID 123 (A): H 7.580 7.580 7.813 -0.233 RESID 124 (T): N 106.720 106.720 109.108 -2.388 RESID 124 (T): HA 4.050 4.050 4.336 -0.286 RESID 124 (T): CA 64.200 64.200 62.577 1.623 RESID 124 (T): CB 71.300 71.300 69.459 1.841 RESID 124 (T): H 7.490 7.490 7.491 -0.001 RESID 125 (G): N 108.350 108.350 109.421 -1.071 RESID 125 (G): CA 45.600 45.600 44.441 1.159 RESID 125 (G): H 7.680 7.680 7.906 -0.226 RESID 126 (E): N 120.100 120.100 119.013 1.087 RESID 126 (E): HA 4.280 4.280 4.181 0.099 RESID 126 (E): CA 55.200 55.200 58.433 -3.233 RESID 126 (E): CB 31.000 31.000 30.061 0.940 RESID 126 (E): H 7.500 7.500 8.657 -1.157 RESID 127 (T): N 119.830 119.830 113.244 6.586 RESID 127 (T): HA 4.170 4.170 4.495 -0.325 RESID 127 (T): CA 63.700 63.700 61.634 2.066 RESID 127 (T): CB 68.800 68.800 70.108 -1.308 RESID 127 (T): H 8.650 8.650 7.870 0.780 RESID 128 (I): N 128.630 128.630 124.580 4.050 RESID 128 (I): HA 4.640 4.640 4.356 0.284 RESID 128 (I): CA 57.700 57.700 59.614 -1.914 RESID 128 (I): CB 38.200 38.200 39.946 -1.746 RESID 128 (I): H 8.370 8.370 8.260 0.110 RESID 129 (T): N 119.830 119.830 120.502 -0.672 RESID 129 (T): HA 4.750 4.750 4.479 0.271 RESID 129 (T): CA 59.700 59.700 61.034 -1.334 RESID 129 (T): CB 72.300 72.300 70.397 1.903 RESID 129 (T): H 9.680 9.680 8.368 1.312 RESID 130 (E): N 119.760 119.760 122.705 -2.945 RESID 130 (E): HA 4.030 4.030 3.939 0.091 RESID 130 (E): CA 59.800 59.800 60.293 -0.493 RESID 130 (E): CB 29.100 29.100 29.134 -0.034 RESID 130 (E): H 8.920 8.920 8.936 -0.016 RESID 131 (D): N 117.750 117.750 116.945 0.805 RESID 131 (D): HA 4.380 4.380 4.674 -0.294 RESID 131 (D): CA 57.300 57.300 57.323 -0.023 RESID 131 (D): CB 40.800 40.800 39.653 1.147 RESID 131 (D): H 7.830 7.830 8.688 -0.858 RESID 132 (D): N 119.880 119.880 120.402 -0.522 RESID 132 (D): HA 4.220 4.220 4.459 -0.239 RESID 132 (D): CA 58.200 58.200 57.050 1.150 RESID 132 (D): CB 42.100 42.100 40.999 1.101 RESID 132 (D): H 7.570 7.570 7.657 -0.087 RESID 133 (I): N 116.580 116.580 119.010 -2.430 RESID 133 (I): HA 3.340 3.340 3.732 -0.392 RESID 133 (I): CA 65.500 65.500 63.111 2.389 RESID 133 (I): CB 38.700 38.700 36.934 1.766 RESID 133 (I): H 7.180 7.180 7.321 -0.141 RESID 134 (E): N 117.740 117.740 120.446 -2.706 RESID 134 (E): HA 3.890 3.890 3.929 -0.039 RESID 134 (E): CA 59.600 59.600 59.924 -0.324 RESID 134 (E): CB 30.100 30.100 29.390 0.710 RESID 134 (E): H 8.150 8.150 8.590 -0.440 RESID 135 (E): N 116.300 116.300 118.651 -2.351 RESID 135 (E): HA 4.220 4.220 4.098 0.122 RESID 135 (E): CA 58.900 58.900 59.436 -0.536 RESID 135 (E): CB 29.300 29.300 29.263 0.037 RESID 135 (E): H 8.430 8.430 8.174 0.256 RESID 136 (L): N 120.700 120.700 121.442 -0.742 RESID 136 (L): HA 4.260 4.260 4.205 0.055 RESID 136 (L): CA 57.400 57.400 57.990 -0.590 RESID 136 (L): CB 41.700 41.700 41.506 0.194 RESID 136 (L): H 8.100 8.100 7.482 0.618 RESID 137 (M): N 117.930 117.930 116.820 1.110 RESID 137 (M): HA 4.290 4.290 4.244 0.046 RESID 137 (M): CA 57.700 57.700 59.118 -1.418 RESID 137 (M): CB 30.600 30.600 32.799 -2.199 RESID 137 (M): H 8.180 8.180 7.602 0.578 RESID 138 (K): N 117.370 117.370 118.128 -0.758 RESID 138 (K): HA 4.070 4.070 4.016 0.054 RESID 138 (K): CA 59.000 59.000 59.240 -0.240 RESID 138 (K): CB 32.600 32.600 32.024 0.576 RESID 138 (K): H 8.060 8.060 8.249 -0.189 RESID 139 (D): N 117.330 117.330 118.092 -0.762 RESID 139 (D): HA 4.380 4.380 4.489 -0.109 RESID 139 (D): CA 56.700 56.700 56.004 0.696 RESID 139 (D): CB 43.200 43.200 40.787 2.413 RESID 139 (D): H 7.650 7.650 7.952 -0.302 RESID 140 (G): N 101.850 101.850 104.499 -2.649 RESID 140 (G): CA 46.200 46.200 44.126 2.074 RESID 140 (G): H 7.850 7.850 7.433 0.417 RESID 141 (D): N 120.420 120.420 122.853 -2.433 RESID 141 (D): HA 4.570 4.570 4.931 -0.361 RESID 141 (D): CA 53.200 53.200 52.672 0.528 RESID 141 (D): CB 39.500 39.500 39.546 -0.046 RESID 141 (D): H 8.500 8.500 7.808 0.692 RESID 142 (K): N 125.890 125.890 124.898 0.992 RESID 142 (K): HA 4.150 4.150 4.007 0.143 RESID 142 (K): CA 57.900 57.900 58.895 -0.995 RESID 142 (K): CB 33.000 33.000 32.529 0.471 RESID 142 (K): H 7.740 7.740 8.555 -0.815 RESID 143 (N): N 113.610 113.610 114.637 -1.027 RESID 143 (N): HA 4.800 4.800 4.841 -0.041 RESID 143 (N): CA 51.700 51.700 52.898 -1.198 RESID 143 (N): CB 37.200 37.200 38.302 -1.102 RESID 143 (N): H 8.120 8.120 8.064 0.056 RESID 144 (N): N 115.900 115.900 116.909 -1.009 RESID 144 (N): HA 4.500 4.500 4.567 -0.067 RESID 144 (N): CA 55.100 55.100 54.227 0.873 RESID 144 (N): CB 37.800 37.800 37.624 0.176 RESID 144 (N): H 7.720 7.720 7.898 -0.178 RESID 145 (D): N 118.570 118.570 115.659 2.911 RESID 145 (D): HA 4.710 4.710 4.719 -0.009 RESID 145 (D): CA 53.000 53.000 53.284 -0.284 RESID 145 (D): CB 41.000 41.000 40.907 0.093 RESID 145 (D): H 8.680 8.680 8.223 0.457 RESID 146 (G): N 112.940 112.940 108.861 4.079 RESID 146 (G): CA 45.700 45.700 45.927 -0.227 RESID 146 (G): H 10.320 10.320 9.134 1.186 RESID 147 (R): N 115.440 115.440 115.045 0.395 RESID 147 (R): HA 4.910 4.910 5.099 -0.189 RESID 147 (R): CA 54.000 54.000 53.610 0.390 RESID 147 (R): CB 34.400 34.400 33.445 0.955 RESID 147 (R): H 7.690 7.690 8.104 -0.414 RESID 148 (I): N 126.090 126.090 120.608 5.482 RESID 148 (I): HA 5.050 5.050 4.724 0.326 RESID 148 (I): CA 60.600 60.600 58.610 1.990 RESID 148 (I): CB 40.000 40.000 37.586 2.414 RESID 148 (I): H 9.430 9.430 8.846 0.584 RESID 149 (D): N 129.170 129.170 129.242 -0.072 RESID 149 (D): HA 5.160 5.160 4.377 0.783 RESID 149 (D): CA 52.500 52.500 53.705 -1.204 RESID 149 (D): CB 41.900 41.900 43.325 -1.425 RESID 149 (D): H 9.390 9.390 9.571 -0.181 RESID 150 (Y): N 118.600 118.600 123.438 -4.838 RESID 150 (Y): HA 3.380 3.380 3.316 0.064 RESID 150 (Y): CA 62.200 62.200 61.735 0.465 RESID 150 (Y): CB 38.200 38.200 38.118 0.082 RESID 150 (Y): H 8.420 8.420 7.982 0.438 RESID 151 (D): N 118.060 118.060 117.429 0.631 RESID 151 (D): HA 4.080 4.080 4.134 -0.054 RESID 151 (D): CA 57.900 57.900 58.190 -0.290 RESID 151 (D): CB 40.600 40.600 40.511 0.089 RESID 151 (D): H 7.740 7.740 8.946 -1.206 RESID 152 (E): N 120.480 120.480 121.304 -0.824 RESID 152 (E): HA 4.030 4.030 4.004 0.026 RESID 152 (E): CA 58.700 58.700 59.071 -0.371 RESID 152 (E): CB 29.700 29.700 29.702 -0.002 RESID 152 (E): H 8.880 8.880 7.888 0.992 RESID 153 (F): N 124.990 124.990 121.396 3.594 RESID 153 (F): HA 4.000 4.000 4.475 -0.475 RESID 153 (F): CA 61.800 61.800 61.543 0.257 RESID 153 (F): CB 39.800 39.800 39.500 0.300 RESID 153 (F): H 9.280 9.280 8.791 0.489 RESID 154 (L): N 117.780 117.780 118.548 -0.768 RESID 154 (L): HA 3.650 3.650 3.704 -0.054 RESID 154 (L): CA 58.200 58.200 57.719 0.481 RESID 154 (L): CB 41.400 41.400 41.068 0.332 RESID 154 (L): H 7.880 7.880 8.442 -0.562 RESID 155 (E): N 116.556 116.556 119.351 -2.795 RESID 155 (E): HA 4.050 4.050 3.901 0.149 RESID 155 (E): CA 58.900 58.900 59.316 -0.415 RESID 155 (E): CB 29.500 29.500 28.998 0.502 RESID 155 (E): H 6.910 6.910 7.863 -0.953 RESID 156 (F): N 121.800 121.800 117.486 4.314 RESID 156 (F): HA 4.120 4.120 4.033 0.087 RESID 156 (F): CA 58.600 58.600 61.511 -2.911 RESID 156 (F): CB 40.900 40.900 38.502 2.398 RESID 156 (F): H 8.610 8.610 7.448 1.162 RESID 157 (M): N 111.800 111.800 117.011 -5.211 RESID 157 (M): HA 4.360 4.360 4.034 0.326 RESID 157 (M): CA 53.300 53.300 58.250 -4.950 RESID 157 (M): CB 32.500 32.500 32.417 0.083 RESID 157 (M): H 7.490 7.490 7.461 0.029 RESID 158 (K): N 121.970 121.970 120.091 1.879 RESID 158 (K): HA 3.950 3.950 3.994 -0.044 RESID 158 (K): CA 59.300 59.300 58.897 0.403 RESID 158 (K): CB 32.400 32.400 32.477 -0.077 RESID 158 (K): H 7.110 7.110 7.964 -0.854 RESID 159 (D): N 116.800 116.800 120.386 -3.586 RESID 159 (D): HA 4.440 4.440 4.769 -0.329 RESID 159 (D): CA 54.900 54.900 53.952 0.948 RESID 159 (D): CB 40.400 40.400 40.243 0.157 RESID 159 (D): H 8.470 8.470 7.775 0.695 RESID 160 (V): N 119.800 119.800 119.478 0.322 RESID 160 (V): HA 3.790 3.790 4.283 -0.493 RESID 160 (V): CA 63.300 63.300 61.399 1.901 RESID 160 (V): CB 32.100 32.100 34.303 -2.203 RESID 160 (V): H 7.270 7.270 7.574 -0.304 N HA C CA CB H RESID 92 (K): 3.142 -0.083 ----- -0.573 -1.555 -0.261 RESID 93 (S): 1.068 -0.276 ----- 0.578 -0.648 -0.209 RESID 94 (E): -3.051 -0.130 ----- 0.547 -0.049 -0.258 RESID 95 (E): -0.668 -0.156 ----- 0.738 0.087 -0.287 RESID 96 (E): -0.235 0.187 ----- 0.132 0.825 0.165 RESID 97 (L): 0.240 0.127 ----- 1.043 0.251 0.359 RESID 98 (S): 0.576 -0.169 ----- 0.004 -0.462 0.395 RESID 99 (D): -0.219 0.208 ----- 1.354 0.419 -0.288 RESID 100 (L): -1.750 0.030 ----- 0.833 -0.475 0.572 RESID 101 (F): 0.104 1.279 ----- 0.859 0.402 1.071 RESID 102 (R): -1.685 -0.026 ----- 0.158 0.461 -0.291 RESID 103 (M): -1.445 0.243 ----- -1.041 2.320 0.004 RESID 104 (F): -4.029 -0.160 ----- -0.251 2.526 0.040 RESID 105 (D): -2.192 -0.335 ----- -0.786 -1.275 -0.647 RESID 106 (K): -1.566 -0.031 -64.567 -0.448 0.434 -0.752 RESID 107 (N): -1.618 0.081 ----- -0.980 -2.001 0.047 RESID 108 (A): 2.318 -0.168 ----- 0.293 0.762 0.026 RESID 109 (D): -0.420 0.088 ----- -0.563 -0.286 0.352 RESID 110 (G): 5.930 ----- ----- -0.224 ----- 1.609 RESID 111 (Y): -4.010 -0.191 ----- -1.103 1.249 -0.431 RESID 112 (I): 2.153 0.329 ----- -0.329 0.139 0.554 RESID 113 (D): 2.098 -0.115 ----- -0.982 -2.281 0.065 RESID 114 (L): -2.141 -0.169 ----- -0.096 0.961 -0.376 RESID 115 (D): -1.584 0.049 ----- 0.244 0.463 -0.120 RESID 116 (E): 1.322 0.599 ----- -0.566 -0.200 0.479 RESID 117 (L): -0.344 -0.128 ----- 0.688 -0.099 0.150 RESID 118 (K): -1.135 -0.090 ----- 1.225 0.285 0.451 RESID 119 (I): -0.327 0.206 ----- 0.153 0.453 0.465 RESID 120 (M): 1.199 -0.659 ----- -2.053 -0.893 0.224 RESID 121 (L): -2.751 -0.153 ----- -0.122 0.704 0.014 RESID 122 (Q): 3.231 -0.072 ----- 0.318 -0.382 0.215 RESID 123 (A): 0.948 0.133 ----- -1.012 -0.258 -0.233 RESID 124 (T): -2.388 -0.286 ----- 1.623 1.841 -0.001 RESID 125 (G): -1.071 ----- ----- 1.159 ----- -0.226 RESID 126 (E): 1.087 0.099 ----- -3.233 0.940 -1.157 RESID 127 (T): 6.586 -0.325 ----- 2.066 -1.308 0.780 RESID 128 (I): 4.050 0.284 ----- -1.914 -1.746 0.110 RESID 129 (T): -0.672 0.271 ----- -1.334 1.903 1.312 RESID 130 (E): -2.945 0.091 ----- -0.493 -0.034 -0.016 RESID 131 (D): 0.805 -0.294 ----- -0.023 1.147 -0.858 RESID 132 (D): -0.522 -0.239 ----- 1.150 1.101 -0.087 RESID 133 (I): -2.430 -0.392 ----- 2.389 1.766 -0.141 RESID 134 (E): -2.706 -0.039 ----- -0.324 0.710 -0.440 RESID 135 (E): -2.351 0.122 ----- -0.536 0.037 0.256 RESID 136 (L): -0.742 0.055 ----- -0.590 0.194 0.618 RESID 137 (M): 1.110 0.046 ----- -1.418 -2.199 0.578 RESID 138 (K): -0.758 0.054 ----- -0.240 0.576 -0.189 RESID 139 (D): -0.762 -0.109 ----- 0.696 2.413 -0.302 RESID 140 (G): -2.649 ----- ----- 2.074 ----- 0.417 RESID 141 (D): -2.433 -0.361 ----- 0.528 -0.046 0.692 RESID 142 (K): 0.992 0.143 ----- -0.995 0.471 -0.815 RESID 143 (N): -1.027 -0.041 ----- -1.198 -1.102 0.056 RESID 144 (N): -1.009 -0.067 ----- 0.873 0.176 -0.178 RESID 145 (D): 2.911 -0.009 ----- -0.284 0.093 0.457 RESID 146 (G): 4.079 ----- ----- -0.227 ----- 1.186 RESID 147 (R): 0.395 -0.189 ----- 0.390 0.955 -0.414 RESID 148 (I): 5.482 0.326 ----- 1.990 2.414 0.584 RESID 149 (D): -0.072 0.783 ----- -1.204 -1.425 -0.181 RESID 150 (Y): -4.838 0.064 ----- 0.465 0.082 0.438 RESID 151 (D): 0.631 -0.054 ----- -0.290 0.089 -1.206 RESID 152 (E): -0.824 0.026 ----- -0.371 -0.002 0.992 RESID 153 (F): 3.594 -0.475 ----- 0.257 0.300 0.489 RESID 154 (L): -0.768 -0.054 ----- 0.481 0.332 -0.562 RESID 155 (E): -2.795 0.149 ----- -0.415 0.502 -0.953 RESID 156 (F): 4.314 0.087 ----- -2.911 2.398 1.162 RESID 157 (M): -5.211 0.326 ----- -4.950 0.083 0.029 RESID 158 (K): 1.879 -0.044 ----- 0.403 -0.077 -0.854 RESID 159 (D): -3.586 -0.329 ----- 0.948 0.157 0.695 RESID 160 (V): 0.322 -0.493 ----- 1.901 -2.203 -0.304 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 70 Average Difference: -0.031 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 75 Average Difference: 0.032 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 64.567 ppm Count: 1 Average Difference: 64.567 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 70 Average Difference: 0.096 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 65 Average Difference: -0.191 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 70 Average Difference: -0.025 +/- 0.705 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 114.937 8.893 RESID 91 (G): CA 45.000 45.000 45.554 -0.554 RESID 91 (G): H 6.020 6.020 8.690 -2.670 RESID 92 (K): N 121.100 121.100 123.362 -2.262 RESID 92 (K): HA 4.430 4.430 4.715 -0.285 RESID 92 (K): CA 56.000 56.000 55.598 0.402 RESID 92 (K): CB 33.800 33.800 33.777 0.023 RESID 92 (K): H 8.610 8.610 8.363 0.247 RESID 93 (S): N 117.190 117.190 119.735 -2.545 RESID 93 (S): HA 4.470 4.470 4.773 -0.303 RESID 93 (S): CA 58.100 58.100 57.068 1.032 RESID 93 (S): CB 65.000 65.000 66.098 -1.098 RESID 93 (S): H 8.760 8.760 9.271 -0.511 RESID 94 (E): N 122.350 122.350 124.126 -1.776 RESID 94 (E): HA 4.000 4.000 4.113 -0.113 RESID 94 (E): CA 60.000 60.000 60.381 -0.381 RESID 94 (E): CB 29.100 29.100 29.456 -0.356 RESID 94 (E): H 8.890 8.890 9.114 -0.224 RESID 95 (E): N 119.160 119.160 118.274 0.886 RESID 95 (E): HA 4.090 4.090 4.107 -0.017 RESID 95 (E): CA 59.700 59.700 59.693 0.007 RESID 95 (E): CB 29.200 29.200 28.764 0.436 RESID 95 (E): H 8.610 8.610 9.060 -0.450 RESID 96 (E): N 120.300 120.300 120.201 0.099 RESID 96 (E): HA 4.290 4.290 4.187 0.103 RESID 96 (E): CA 59.000 59.000 59.064 -0.064 RESID 96 (E): CB 30.200 30.200 29.566 0.634 RESID 96 (E): H 7.930 7.930 7.610 0.320 RESID 97 (L): N 119.340 119.340 120.801 -1.461 RESID 97 (L): HA 4.270 4.270 4.249 0.021 RESID 97 (L): CA 58.500 58.500 58.117 0.383 RESID 97 (L): CB 41.900 41.900 41.978 -0.078 RESID 97 (L): H 8.520 8.520 8.360 0.160 RESID 98 (S): N 115.800 115.800 115.707 0.093 RESID 98 (S): HA 4.280 4.280 4.357 -0.077 RESID 98 (S): CA 62.300 62.300 62.692 -0.392 RESID 98 (S): CB 62.500 62.500 62.871 -0.371 RESID 98 (S): H 8.700 8.700 9.008 -0.308 RESID 99 (D): N 121.600 121.600 122.754 -1.154 RESID 99 (D): HA 4.700 4.700 4.482 0.218 RESID 99 (D): CA 58.500 58.500 57.413 1.087 RESID 99 (D): CB 41.400 41.400 41.149 0.251 RESID 99 (D): H 7.510 7.510 7.981 -0.471 RESID 100 (L): N 117.900 117.900 119.682 -1.782 RESID 100 (L): HA 4.150 4.150 4.225 -0.075 RESID 100 (L): CA 58.300 58.300 58.402 -0.102 RESID 100 (L): CB 41.600 41.600 41.711 -0.111 RESID 100 (L): H 8.170 8.170 8.145 0.025 RESID 101 (F): N 120.490 120.490 119.750 0.740 RESID 101 (F): HA 4.270 4.270 2.925 1.345 RESID 101 (F): CA 62.200 62.200 61.475 0.725 RESID 101 (F): CB 39.200 39.200 38.889 0.311 RESID 101 (F): H 8.760 8.760 8.800 -0.040 RESID 102 (R): N 115.520 115.520 118.442 -2.922 RESID 102 (R): HA 3.970 3.970 3.939 0.031 RESID 102 (R): CA 59.200 59.200 59.366 -0.166 RESID 102 (R): CB 30.400 30.400 30.117 0.283 RESID 102 (R): H 7.470 7.470 8.449 -0.979 RESID 103 (M): N 114.150 114.150 117.644 -3.494 RESID 103 (M): HA 4.370 4.370 4.154 0.216 RESID 103 (M): CA 55.900 55.900 58.050 -2.150 RESID 103 (M): CB 34.300 34.300 32.745 1.555 RESID 103 (M): H 7.590 7.590 7.435 0.155 RESID 104 (F): N 115.060 115.060 115.649 -0.589 RESID 104 (F): HA 4.290 4.290 4.197 0.093 RESID 104 (F): CA 59.400 59.400 60.047 -0.647 RESID 104 (F): CB 41.700 41.700 39.084 2.616 RESID 104 (F): H 7.380 7.380 7.404 -0.024 RESID 105 (D): N 116.710 116.710 117.654 -0.944 RESID 105 (D): HA 4.420 4.420 4.882 -0.462 RESID 105 (D): CA 52.400 52.400 52.591 -0.191 RESID 105 (D): CB 39.000 39.000 39.939 -0.939 RESID 105 (D): H 7.270 7.270 7.807 -0.537 RESID 106 (K): N 124.270 124.270 126.439 -2.169 RESID 106 (K): HA 4.030 4.030 4.023 0.007 RESID 106 (K): C 113.428 113.428 177.649 -64.221 RESID 106 (K): CA 58.200 58.200 59.032 -0.832 RESID 106 (K): CB 32.900 32.900 32.482 0.418 RESID 106 (K): H 7.510 7.510 8.140 -0.630 RESID 107 (N): N 113.600 113.600 114.844 -1.244 RESID 107 (N): HA 4.730 4.730 4.781 -0.051 RESID 107 (N): CA 51.700 51.700 53.185 -1.485 RESID 107 (N): CB 36.900 36.900 38.566 -1.665 RESID 107 (N): H 8.000 8.000 8.093 -0.093 RESID 108 (A): N 121.600 121.600 119.843 1.757 RESID 108 (A): HA 4.070 4.070 4.190 -0.120 RESID 108 (A): CA 53.300 53.300 53.061 0.239 RESID 108 (A): CB 17.100 17.100 16.679 0.421 RESID 108 (A): H 7.810 7.810 7.527 0.283 RESID 109 (D): N 118.480 118.480 117.152 1.328 RESID 109 (D): HA 4.700 4.700 4.578 0.122 RESID 109 (D): CA 53.200 53.200 53.648 -0.448 RESID 109 (D): CB 41.000 41.000 41.229 -0.229 RESID 109 (D): H 8.520 8.520 8.127 0.393 RESID 110 (G): N 112.250 112.250 107.304 4.946 RESID 110 (G): CA 45.000 45.000 45.053 -0.053 RESID 110 (G): H 10.400 10.400 8.950 1.450 RESID 111 (Y): N 115.590 115.590 118.977 -3.387 RESID 111 (Y): HA 5.170 5.170 5.522 -0.352 RESID 111 (Y): CA 56.100 56.100 56.686 -0.586 RESID 111 (Y): CB 43.100 43.100 41.775 1.325 RESID 111 (Y): H 8.000 8.000 8.003 -0.003 RESID 112 (I): N 125.560 125.560 123.788 1.772 RESID 112 (I): HA 4.760 4.760 4.343 0.417 RESID 112 (I): CA 60.600 60.600 61.317 -0.717 RESID 112 (I): CB 39.000 39.000 38.368 0.632 RESID 112 (I): H 9.830 9.830 9.385 0.445 RESID 113 (D): N 128.350 128.350 127.799 0.551 RESID 113 (D): HA 4.960 4.960 5.021 -0.061 RESID 113 (D): CA 52.000 52.000 53.585 -1.585 RESID 113 (D): CB 42.200 42.200 42.593 -0.393 RESID 113 (D): H 9.030 9.030 9.297 -0.267 RESID 114 (L): N 118.300 118.300 122.449 -4.149 RESID 114 (L): HA 3.980 3.980 3.958 0.022 RESID 114 (L): CA 58.800 58.800 58.741 0.059 RESID 114 (L): CB 42.600 42.600 41.841 0.759 RESID 114 (L): H 8.530 8.530 8.907 -0.377 RESID 115 (D): N 118.300 118.300 118.815 -0.515 RESID 115 (D): HA 4.370 4.370 4.381 -0.011 RESID 115 (D): CA 58.000 58.000 57.488 0.512 RESID 115 (D): CB 40.640 40.640 40.539 0.101 RESID 115 (D): H 7.920 7.920 8.671 -0.751 RESID 116 (E): N 121.400 121.400 119.999 1.401 RESID 116 (E): HA 4.630 4.630 4.032 0.598 RESID 116 (E): CA 58.500 58.500 59.115 -0.616 RESID 116 (E): CB 29.400 29.400 29.476 -0.076 RESID 116 (E): H 8.670 8.670 8.312 0.358 RESID 117 (L): N 121.200 121.200 118.997 2.203 RESID 117 (L): HA 3.990 3.990 3.985 0.005 RESID 117 (L): CA 58.460 58.460 58.293 0.167 RESID 117 (L): CB 42.050 42.050 42.073 -0.023 RESID 117 (L): H 8.670 8.670 8.206 0.464 RESID 118 (K): N 118.800 118.800 118.811 -0.011 RESID 118 (K): HA 3.820 3.820 4.029 -0.209 RESID 118 (K): CA 61.300 61.300 59.245 2.054 RESID 118 (K): CB 32.500 32.500 31.703 0.797 RESID 118 (K): H 8.610 8.610 7.732 0.878 RESID 119 (I): N 119.400 119.400 120.684 -1.284 RESID 119 (I): HA 3.810 3.810 3.976 -0.166 RESID 119 (I): CA 65.100 65.100 64.760 0.340 RESID 119 (I): CB 38.200 38.200 37.590 0.610 RESID 119 (I): H 8.180 8.180 7.920 0.260 RESID 120 (M): N 119.340 119.340 118.479 0.861 RESID 120 (M): HA 3.360 3.360 4.030 -0.670 RESID 120 (M): CA 57.100 57.100 59.675 -2.575 RESID 120 (M): CB 31.600 31.600 32.017 -0.417 RESID 120 (M): H 7.500 7.500 7.442 0.058 RESID 121 (L): N 117.920 117.920 119.693 -1.773 RESID 121 (L): HA 4.030 4.030 4.065 -0.035 RESID 121 (L): CA 57.600 57.600 57.500 0.100 RESID 121 (L): CB 41.700 41.700 40.346 1.354 RESID 121 (L): H 8.520 8.520 7.473 1.047 RESID 122 (Q): N 120.780 120.780 118.396 2.384 RESID 122 (Q): HA 4.110 4.110 4.432 -0.322 RESID 122 (Q): CA 58.800 58.800 58.309 0.491 RESID 122 (Q): CB 28.000 28.000 28.707 -0.707 RESID 122 (Q): H 8.810 8.810 8.211 0.599 RESID 123 (A): N 121.220 121.220 119.723 1.497 RESID 123 (A): HA 4.300 4.300 4.068 0.232 RESID 123 (A): CA 53.600 53.600 54.257 -0.657 RESID 123 (A): CB 18.500 18.500 18.904 -0.404 RESID 123 (A): H 7.580 7.580 7.959 -0.379 RESID 124 (T): N 106.720 106.720 112.612 -5.892 RESID 124 (T): HA 4.050 4.050 3.980 0.070 RESID 124 (T): CA 64.200 64.200 65.353 -1.153 RESID 124 (T): CB 71.300 71.300 69.311 1.989 RESID 124 (T): H 7.490 7.490 7.746 -0.256 RESID 125 (G): N 108.350 108.350 107.941 0.409 RESID 125 (G): CA 45.600 45.600 45.404 0.196 RESID 125 (G): H 7.680 7.680 7.627 0.053 RESID 126 (E): N 120.100 120.100 120.839 -0.739 RESID 126 (E): HA 4.280 4.280 4.430 -0.150 RESID 126 (E): CA 55.200 55.200 57.181 -1.981 RESID 126 (E): CB 31.000 31.000 30.504 0.496 RESID 126 (E): H 7.500 7.500 8.281 -0.781 RESID 127 (T): N 119.830 119.830 111.604 8.226 RESID 127 (T): HA 4.170 4.170 4.566 -0.396 RESID 127 (T): CA 63.700 63.700 60.495 3.205 RESID 127 (T): CB 68.800 68.800 70.057 -1.257 RESID 127 (T): H 8.650 8.650 8.006 0.644 RESID 128 (I): N 128.630 128.630 123.732 4.898 RESID 128 (I): HA 4.640 4.640 4.454 0.186 RESID 128 (I): CA 57.700 57.700 59.099 -1.399 RESID 128 (I): CB 38.200 38.200 39.615 -1.415 RESID 128 (I): H 8.370 8.370 8.414 -0.044 RESID 129 (T): N 119.830 119.830 116.111 3.719 RESID 129 (T): HA 4.750 4.750 4.449 0.301 RESID 129 (T): CA 59.700 59.700 61.045 -1.345 RESID 129 (T): CB 72.300 72.300 70.581 1.719 RESID 129 (T): H 9.680 9.680 8.257 1.423 RESID 130 (E): N 119.760 119.760 122.067 -2.307 RESID 130 (E): HA 4.030 4.030 3.902 0.128 RESID 130 (E): CA 59.800 59.800 60.792 -0.992 RESID 130 (E): CB 29.100 29.100 28.969 0.131 RESID 130 (E): H 8.920 8.920 9.074 -0.154 RESID 131 (D): N 117.750 117.750 116.445 1.305 RESID 131 (D): HA 4.380 4.380 4.497 -0.117 RESID 131 (D): CA 57.300 57.300 57.306 -0.006 RESID 131 (D): CB 40.800 40.800 39.875 0.925 RESID 131 (D): H 7.830 7.830 8.662 -0.832 RESID 132 (D): N 119.880 119.880 120.833 -0.953 RESID 132 (D): HA 4.220 4.220 4.423 -0.203 RESID 132 (D): CA 58.200 58.200 57.082 1.118 RESID 132 (D): CB 42.100 42.100 40.976 1.124 RESID 132 (D): H 7.570 7.570 7.709 -0.139 RESID 133 (I): N 116.580 116.580 120.229 -3.649 RESID 133 (I): HA 3.340 3.340 3.617 -0.277 RESID 133 (I): CA 65.500 65.500 65.392 0.108 RESID 133 (I): CB 38.700 38.700 37.907 0.792 RESID 133 (I): H 7.180 7.180 7.317 -0.137 RESID 134 (E): N 117.740 117.740 120.403 -2.663 RESID 134 (E): HA 3.890 3.890 3.973 -0.083 RESID 134 (E): CA 59.600 59.600 60.006 -0.406 RESID 134 (E): CB 30.100 30.100 29.347 0.753 RESID 134 (E): H 8.150 8.150 8.731 -0.581 RESID 135 (E): N 116.300 116.300 119.138 -2.838 RESID 135 (E): HA 4.220 4.220 4.123 0.097 RESID 135 (E): CA 58.900 58.900 59.320 -0.420 RESID 135 (E): CB 29.300 29.300 29.476 -0.176 RESID 135 (E): H 8.430 8.430 8.209 0.221 RESID 136 (L): N 120.700 120.700 122.809 -2.109 RESID 136 (L): HA 4.260 4.260 4.260 0.000 RESID 136 (L): CA 57.400 57.400 57.837 -0.437 RESID 136 (L): CB 41.700 41.700 42.129 -0.429 RESID 136 (L): H 8.100 8.100 7.840 0.260 RESID 137 (M): N 117.930 117.930 117.454 0.476 RESID 137 (M): HA 4.290 4.290 4.232 0.058 RESID 137 (M): CA 57.700 57.700 59.778 -2.078 RESID 137 (M): CB 30.600 30.600 32.460 -1.860 RESID 137 (M): H 8.180 8.180 8.655 -0.475 RESID 138 (K): N 117.370 117.370 119.352 -1.982 RESID 138 (K): HA 4.070 4.070 3.979 0.091 RESID 138 (K): CA 59.000 59.000 59.498 -0.498 RESID 138 (K): CB 32.600 32.600 32.284 0.316 RESID 138 (K): H 8.060 8.060 8.466 -0.406 RESID 139 (D): N 117.330 117.330 117.094 0.236 RESID 139 (D): HA 4.380 4.380 4.444 -0.064 RESID 139 (D): CA 56.700 56.700 56.283 0.417 RESID 139 (D): CB 43.200 43.200 41.039 2.160 RESID 139 (D): H 7.650 7.650 7.922 -0.272 RESID 140 (G): N 101.850 101.850 102.292 -0.442 RESID 140 (G): CA 46.200 46.200 43.832 2.368 RESID 140 (G): H 7.850 7.850 7.254 0.596 RESID 141 (D): N 120.420 120.420 121.491 -1.071 RESID 141 (D): HA 4.570 4.570 4.803 -0.233 RESID 141 (D): CA 53.200 53.200 54.042 -0.842 RESID 141 (D): CB 39.500 39.500 41.483 -1.983 RESID 141 (D): H 8.500 8.500 8.331 0.169 RESID 142 (K): N 125.890 125.890 123.397 2.493 RESID 142 (K): HA 4.150 4.150 4.289 -0.139 RESID 142 (K): CA 57.900 57.900 56.781 1.119 RESID 142 (K): CB 33.000 33.000 32.556 0.444 RESID 142 (K): H 7.740 7.740 8.458 -0.718 RESID 143 (N): N 113.610 113.610 118.025 -4.415 RESID 143 (N): HA 4.800 4.800 4.938 -0.138 RESID 143 (N): CA 51.700 51.700 52.106 -0.406 RESID 143 (N): CB 37.200 37.200 41.120 -3.920 RESID 143 (N): H 8.120 8.120 8.434 -0.314 RESID 144 (N): N 115.900 115.900 117.742 -1.842 RESID 144 (N): HA 4.500 4.500 4.696 -0.196 RESID 144 (N): CA 55.100 55.100 53.313 1.787 RESID 144 (N): CB 37.800 37.800 38.551 -0.751 RESID 144 (N): H 7.720 7.720 8.848 -1.128 RESID 145 (D): N 118.570 118.570 118.822 -0.252 RESID 145 (D): HA 4.710 4.710 4.411 0.299 RESID 145 (D): CA 53.000 53.000 54.955 -1.955 RESID 145 (D): CB 41.000 41.000 40.155 0.845 RESID 145 (D): H 8.680 8.680 8.299 0.381 RESID 146 (G): N 112.940 112.940 107.577 5.363 RESID 146 (G): CA 45.700 45.700 44.961 0.739 RESID 146 (G): H 10.320 10.320 8.635 1.685 RESID 147 (R): N 115.440 115.440 118.137 -2.697 RESID 147 (R): HA 4.910 4.910 5.040 -0.130 RESID 147 (R): CA 54.000 54.000 54.005 -0.005 RESID 147 (R): CB 34.400 34.400 34.489 -0.089 RESID 147 (R): H 7.690 7.690 7.671 0.019 RESID 148 (I): N 126.090 126.090 122.380 3.710 RESID 148 (I): HA 5.050 5.050 5.010 0.040 RESID 148 (I): CA 60.600 60.600 58.411 2.189 RESID 148 (I): CB 40.000 40.000 37.083 2.917 RESID 148 (I): H 9.430 9.430 8.898 0.532 RESID 149 (D): N 129.170 129.170 129.171 -0.001 RESID 149 (D): HA 5.160 5.160 4.974 0.186 RESID 149 (D): CA 52.500 52.500 52.691 -0.191 RESID 149 (D): CB 41.900 41.900 43.473 -1.573 RESID 149 (D): H 9.390 9.390 9.454 -0.064 RESID 150 (Y): N 118.600 118.600 125.194 -6.594 RESID 150 (Y): HA 3.380 3.380 3.648 -0.268 RESID 150 (Y): CA 62.200 62.200 63.004 -0.804 RESID 150 (Y): CB 38.200 38.200 38.213 -0.013 RESID 150 (Y): H 8.420 8.420 7.939 0.481 RESID 151 (D): N 118.060 118.060 118.186 -0.126 RESID 151 (D): HA 4.080 4.080 4.247 -0.167 RESID 151 (D): CA 57.900 57.900 57.447 0.453 RESID 151 (D): CB 40.600 40.600 39.994 0.606 RESID 151 (D): H 7.740 7.740 8.894 -1.154 RESID 152 (E): N 120.480 120.480 120.518 -0.038 RESID 152 (E): HA 4.030 4.030 4.141 -0.111 RESID 152 (E): CA 58.700 58.700 59.216 -0.516 RESID 152 (E): CB 29.700 29.700 29.833 -0.133 RESID 152 (E): H 8.880 8.880 8.112 0.768 RESID 153 (F): N 124.990 124.990 121.454 3.536 RESID 153 (F): HA 4.000 4.000 4.391 -0.391 RESID 153 (F): CA 61.800 61.800 61.417 0.383 RESID 153 (F): CB 39.800 39.800 39.404 0.396 RESID 153 (F): H 9.280 9.280 8.659 0.621 RESID 154 (L): N 117.780 117.780 117.356 0.424 RESID 154 (L): HA 3.650 3.650 3.727 -0.077 RESID 154 (L): CA 58.200 58.200 57.898 0.302 RESID 154 (L): CB 41.400 41.400 40.927 0.473 RESID 154 (L): H 7.880 7.880 8.597 -0.717 RESID 155 (E): N 116.556 116.556 118.728 -2.172 RESID 155 (E): HA 4.050 4.050 3.944 0.106 RESID 155 (E): CA 58.900 58.900 59.003 -0.103 RESID 155 (E): CB 29.500 29.500 28.780 0.720 RESID 155 (E): H 6.910 6.910 7.757 -0.847 RESID 156 (F): N 121.800 121.800 119.772 2.028 RESID 156 (F): HA 4.120 4.120 4.097 0.023 RESID 156 (F): CA 58.600 58.600 61.432 -2.832 RESID 156 (F): CB 40.900 40.900 38.319 2.581 RESID 156 (F): H 8.610 8.610 7.675 0.935 RESID 157 (M): N 111.800 111.800 118.753 -6.953 RESID 157 (M): HA 4.360 4.360 3.932 0.428 RESID 157 (M): CA 53.300 53.300 58.977 -5.677 RESID 157 (M): CB 32.500 32.500 32.447 0.053 RESID 157 (M): H 7.490 7.490 7.544 -0.054 RESID 158 (K): N 121.970 121.970 119.259 2.711 RESID 158 (K): HA 3.950 3.950 3.965 -0.015 RESID 158 (K): CA 59.300 59.300 59.175 0.125 RESID 158 (K): CB 32.400 32.400 31.685 0.715 RESID 158 (K): H 7.110 7.110 7.766 -0.656 RESID 159 (D): N 116.800 116.800 119.356 -2.556 RESID 159 (D): HA 4.440 4.440 4.380 0.060 RESID 159 (D): CA 54.900 54.900 56.512 -1.612 RESID 159 (D): CB 40.400 40.400 40.816 -0.416 RESID 159 (D): H 8.470 8.470 7.748 0.722 RESID 160 (V): N 119.800 119.800 118.593 1.207 RESID 160 (V): HA 3.790 3.790 3.857 -0.067 RESID 160 (V): CA 63.300 63.300 64.306 -1.006 RESID 160 (V): CB 32.100 32.100 32.241 -0.141 RESID 160 (V): H 7.270 7.270 7.628 -0.358 N HA C CA CB H RESID 92 (K): -2.262 -0.285 ----- 0.402 0.023 0.247 RESID 93 (S): -2.545 -0.303 ----- 1.032 -1.098 -0.511 RESID 94 (E): -1.776 -0.113 ----- -0.381 -0.356 -0.224 RESID 95 (E): 0.886 -0.017 ----- 0.007 0.436 -0.450 RESID 96 (E): 0.099 0.103 ----- -0.064 0.634 0.320 RESID 97 (L): -1.461 0.021 ----- 0.383 -0.078 0.160 RESID 98 (S): 0.093 -0.077 ----- -0.392 -0.371 -0.308 RESID 99 (D): -1.154 0.218 ----- 1.087 0.251 -0.471 RESID 100 (L): -1.782 -0.075 ----- -0.102 -0.111 0.025 RESID 101 (F): 0.740 1.345 ----- 0.725 0.311 -0.040 RESID 102 (R): -2.922 0.031 ----- -0.166 0.283 -0.979 RESID 103 (M): -3.494 0.216 ----- -2.150 1.555 0.155 RESID 104 (F): -0.589 0.093 ----- -0.647 2.616 -0.024 RESID 105 (D): -0.944 -0.462 ----- -0.191 -0.939 -0.537 RESID 106 (K): -2.169 0.007 -64.221 -0.832 0.418 -0.630 RESID 107 (N): -1.244 -0.051 ----- -1.485 -1.665 -0.093 RESID 108 (A): 1.757 -0.120 ----- 0.239 0.421 0.283 RESID 109 (D): 1.328 0.122 ----- -0.448 -0.229 0.393 RESID 110 (G): 4.946 ----- ----- -0.053 ----- 1.450 RESID 111 (Y): -3.387 -0.352 ----- -0.586 1.325 -0.003 RESID 112 (I): 1.772 0.417 ----- -0.717 0.632 0.445 RESID 113 (D): 0.551 -0.061 ----- -1.585 -0.393 -0.267 RESID 114 (L): -4.149 0.022 ----- 0.059 0.759 -0.377 RESID 115 (D): -0.515 -0.011 ----- 0.512 0.101 -0.751 RESID 116 (E): 1.401 0.598 ----- -0.616 -0.076 0.358 RESID 117 (L): 2.203 0.005 ----- 0.167 -0.023 0.464 RESID 118 (K): -0.011 -0.209 ----- 2.054 0.797 0.878 RESID 119 (I): -1.284 -0.166 ----- 0.340 0.610 0.260 RESID 120 (M): 0.861 -0.670 ----- -2.575 -0.417 0.058 RESID 121 (L): -1.773 -0.035 ----- 0.100 1.354 1.047 RESID 122 (Q): 2.384 -0.322 ----- 0.491 -0.707 0.599 RESID 123 (A): 1.497 0.232 ----- -0.657 -0.404 -0.379 RESID 124 (T): -5.892 0.070 ----- -1.153 1.989 -0.256 RESID 125 (G): 0.409 ----- ----- 0.196 ----- 0.053 RESID 126 (E): -0.739 -0.150 ----- -1.981 0.496 -0.781 RESID 127 (T): 8.226 -0.396 ----- 3.205 -1.257 0.644 RESID 128 (I): 4.898 0.186 ----- -1.399 -1.415 -0.044 RESID 129 (T): 3.719 0.301 ----- -1.345 1.719 1.423 RESID 130 (E): -2.307 0.128 ----- -0.992 0.131 -0.154 RESID 131 (D): 1.305 -0.117 ----- -0.006 0.925 -0.832 RESID 132 (D): -0.953 -0.203 ----- 1.118 1.124 -0.139 RESID 133 (I): -3.649 -0.277 ----- 0.108 0.792 -0.137 RESID 134 (E): -2.663 -0.083 ----- -0.406 0.753 -0.581 RESID 135 (E): -2.838 0.097 ----- -0.420 -0.176 0.221 RESID 136 (L): -2.109 0.000 ----- -0.437 -0.429 0.260 RESID 137 (M): 0.476 0.058 ----- -2.078 -1.860 -0.475 RESID 138 (K): -1.982 0.091 ----- -0.498 0.316 -0.406 RESID 139 (D): 0.236 -0.064 ----- 0.417 2.160 -0.272 RESID 140 (G): -0.442 ----- ----- 2.368 ----- 0.596 RESID 141 (D): -1.071 -0.233 ----- -0.842 -1.983 0.169 RESID 142 (K): 2.493 -0.139 ----- 1.119 0.444 -0.718 RESID 143 (N): -4.415 -0.138 ----- -0.406 -3.920 -0.314 RESID 144 (N): -1.842 -0.196 ----- 1.787 -0.751 -1.128 RESID 145 (D): -0.252 0.299 ----- -1.955 0.845 0.381 RESID 146 (G): 5.363 ----- ----- 0.739 ----- 1.685 RESID 147 (R): -2.697 -0.130 ----- -0.005 -0.089 0.019 RESID 148 (I): 3.710 0.040 ----- 2.189 2.917 0.532 RESID 149 (D): -0.001 0.186 ----- -0.191 -1.573 -0.064 RESID 150 (Y): -6.594 -0.268 ----- -0.804 -0.013 0.481 RESID 151 (D): -0.126 -0.167 ----- 0.453 0.606 -1.154 RESID 152 (E): -0.038 -0.111 ----- -0.516 -0.133 0.768 RESID 153 (F): 3.536 -0.391 ----- 0.383 0.396 0.621 RESID 154 (L): 0.424 -0.077 ----- 0.302 0.473 -0.717 RESID 155 (E): -2.172 0.106 ----- -0.103 0.720 -0.847 RESID 156 (F): 2.028 0.023 ----- -2.832 2.581 0.935 RESID 157 (M): -6.953 0.428 ----- -5.677 0.053 -0.054 RESID 158 (K): 2.711 -0.015 ----- 0.125 0.715 -0.656 RESID 159 (D): -2.556 0.060 ----- -1.612 -0.416 0.722 RESID 160 (V): 1.207 -0.067 ----- -1.006 -0.141 -0.358 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 70 Average Difference: 0.223 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 75 Average Difference: 0.037 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 64.221 ppm Count: 1 Average Difference: 64.221 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 70 Average Difference: 0.268 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 65 Average Difference: -0.179 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 70 Average Difference: 0.031 +/- 0.680 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 107.928 15.902 RESID 91 (G): CA 45.000 45.000 45.475 -0.475 RESID 91 (G): H 6.020 6.020 9.307 -3.287 RESID 92 (K): N 121.100 121.100 119.246 1.854 RESID 92 (K): HA 4.430 4.430 4.781 -0.351 RESID 92 (K): CA 56.000 56.000 56.899 -0.899 RESID 92 (K): CB 33.800 33.800 34.410 -0.610 RESID 92 (K): H 8.610 8.610 8.466 0.144 RESID 93 (S): N 117.190 117.190 118.132 -0.942 RESID 93 (S): HA 4.470 4.470 4.357 0.113 RESID 93 (S): CA 58.100 58.100 59.640 -1.540 RESID 93 (S): CB 65.000 65.000 64.181 0.819 RESID 93 (S): H 8.760 8.760 8.992 -0.232 RESID 94 (E): N 122.350 122.350 125.070 -2.720 RESID 94 (E): HA 4.000 4.000 4.043 -0.043 RESID 94 (E): CA 60.000 60.000 59.834 0.166 RESID 94 (E): CB 29.100 29.100 29.281 -0.181 RESID 94 (E): H 8.890 8.890 9.171 -0.281 RESID 95 (E): N 119.160 119.160 118.836 0.324 RESID 95 (E): HA 4.090 4.090 4.168 -0.078 RESID 95 (E): CA 59.700 59.700 60.138 -0.438 RESID 95 (E): CB 29.200 29.200 28.993 0.207 RESID 95 (E): H 8.610 8.610 8.891 -0.281 RESID 96 (E): N 120.300 120.300 120.160 0.140 RESID 96 (E): HA 4.290 4.290 4.123 0.167 RESID 96 (E): CA 59.000 59.000 59.142 -0.142 RESID 96 (E): CB 30.200 30.200 29.445 0.755 RESID 96 (E): H 7.930 7.930 7.560 0.370 RESID 97 (L): N 119.340 119.340 120.118 -0.778 RESID 97 (L): HA 4.270 4.270 4.124 0.146 RESID 97 (L): CA 58.500 58.500 58.243 0.257 RESID 97 (L): CB 41.900 41.900 41.672 0.229 RESID 97 (L): H 8.520 8.520 8.622 -0.102 RESID 98 (S): N 115.800 115.800 114.999 0.801 RESID 98 (S): HA 4.280 4.280 4.174 0.106 RESID 98 (S): CA 62.300 62.300 62.893 -0.593 RESID 98 (S): CB 62.500 62.500 62.816 -0.316 RESID 98 (S): H 8.700 8.700 8.520 0.180 RESID 99 (D): N 121.600 121.600 122.472 -0.872 RESID 99 (D): HA 4.700 4.700 4.483 0.217 RESID 99 (D): CA 58.500 58.500 57.351 1.149 RESID 99 (D): CB 41.400 41.400 41.044 0.356 RESID 99 (D): H 7.510 7.510 7.686 -0.176 RESID 100 (L): N 117.900 117.900 120.054 -2.154 RESID 100 (L): HA 4.150 4.150 4.114 0.036 RESID 100 (L): CA 58.300 58.300 57.751 0.549 RESID 100 (L): CB 41.600 41.600 42.039 -0.439 RESID 100 (L): H 8.170 8.170 7.926 0.244 RESID 101 (F): N 120.490 120.490 119.613 0.877 RESID 101 (F): HA 4.270 4.270 2.816 1.454 RESID 101 (F): CA 62.200 62.200 61.030 1.170 RESID 101 (F): CB 39.200 39.200 38.643 0.557 RESID 101 (F): H 8.760 8.760 8.435 0.325 RESID 102 (R): N 115.520 115.520 119.517 -3.997 RESID 102 (R): HA 3.970 3.970 3.865 0.105 RESID 102 (R): CA 59.200 59.200 59.087 0.113 RESID 102 (R): CB 30.400 30.400 29.994 0.406 RESID 102 (R): H 7.470 7.470 7.900 -0.430 RESID 103 (M): N 114.150 114.150 116.906 -2.756 RESID 103 (M): HA 4.370 4.370 4.160 0.210 RESID 103 (M): CA 55.900 55.900 56.976 -1.076 RESID 103 (M): CB 34.300 34.300 31.624 2.676 RESID 103 (M): H 7.590 7.590 7.726 -0.136 RESID 104 (F): N 115.060 115.060 118.498 -3.438 RESID 104 (F): HA 4.290 4.290 4.312 -0.022 RESID 104 (F): CA 59.400 59.400 60.766 -1.366 RESID 104 (F): CB 41.700 41.700 39.055 2.645 RESID 104 (F): H 7.380 7.380 8.239 -0.859 RESID 105 (D): N 116.710 116.710 119.379 -2.669 RESID 105 (D): HA 4.420 4.420 4.828 -0.408 RESID 105 (D): CA 52.400 52.400 54.129 -1.729 RESID 105 (D): CB 39.000 39.000 41.583 -2.583 RESID 105 (D): H 7.270 7.270 7.490 -0.220 RESID 106 (K): N 124.270 124.270 125.281 -1.011 RESID 106 (K): HA 4.030 4.030 4.362 -0.332 RESID 106 (K): C 113.428 113.428 177.444 -64.016 RESID 106 (K): CA 58.200 58.200 56.555 1.645 RESID 106 (K): CB 32.900 32.900 33.565 -0.665 RESID 106 (K): H 7.510 7.510 8.266 -0.756 RESID 107 (N): N 113.600 113.600 117.080 -3.480 RESID 107 (N): HA 4.730 4.730 4.751 -0.021 RESID 107 (N): CA 51.700 51.700 52.883 -1.183 RESID 107 (N): CB 36.900 36.900 38.803 -1.903 RESID 107 (N): H 8.000 8.000 7.831 0.169 RESID 108 (A): N 121.600 121.600 120.812 0.788 RESID 108 (A): HA 4.070 4.070 3.924 0.146 RESID 108 (A): CA 53.300 53.300 53.574 -0.274 RESID 108 (A): CB 17.100 17.100 17.011 0.089 RESID 108 (A): H 7.810 7.810 8.157 -0.347 RESID 109 (D): N 118.480 118.480 118.111 0.369 RESID 109 (D): HA 4.700 4.700 4.417 0.283 RESID 109 (D): CA 53.200 53.200 54.648 -1.448 RESID 109 (D): CB 41.000 41.000 41.107 -0.107 RESID 109 (D): H 8.520 8.520 7.923 0.597 RESID 110 (G): N 112.250 112.250 106.703 5.547 RESID 110 (G): CA 45.000 45.000 44.787 0.213 RESID 110 (G): H 10.400 10.400 8.652 1.748 RESID 111 (Y): N 115.590 115.590 118.873 -3.283 RESID 111 (Y): HA 5.170 5.170 5.013 0.157 RESID 111 (Y): CA 56.100 56.100 56.399 -0.299 RESID 111 (Y): CB 43.100 43.100 40.473 2.627 RESID 111 (Y): H 8.000 8.000 8.327 -0.327 RESID 112 (I): N 125.560 125.560 123.076 2.484 RESID 112 (I): HA 4.760 4.760 4.194 0.566 RESID 112 (I): CA 60.600 60.600 61.278 -0.678 RESID 112 (I): CB 39.000 39.000 38.794 0.206 RESID 112 (I): H 9.830 9.830 9.266 0.564 RESID 113 (D): N 128.350 128.350 127.009 1.341 RESID 113 (D): HA 4.960 4.960 5.009 -0.049 RESID 113 (D): CA 52.000 52.000 52.458 -0.458 RESID 113 (D): CB 42.200 42.200 44.300 -2.100 RESID 113 (D): H 9.030 9.030 8.570 0.460 RESID 114 (L): N 118.300 118.300 121.852 -3.552 RESID 114 (L): HA 3.980 3.980 4.135 -0.155 RESID 114 (L): CA 58.800 58.800 58.373 0.427 RESID 114 (L): CB 42.600 42.600 41.539 1.061 RESID 114 (L): H 8.530 8.530 8.907 -0.377 RESID 115 (D): N 118.300 118.300 118.917 -0.617 RESID 115 (D): HA 4.370 4.370 4.315 0.055 RESID 115 (D): CA 58.000 58.000 58.068 -0.068 RESID 115 (D): CB 40.640 40.640 41.002 -0.362 RESID 115 (D): H 7.920 7.920 9.053 -1.133 RESID 116 (E): N 121.400 121.400 119.792 1.608 RESID 116 (E): HA 4.630 4.630 4.005 0.625 RESID 116 (E): CA 58.500 58.500 58.994 -0.494 RESID 116 (E): CB 29.400 29.400 29.596 -0.196 RESID 116 (E): H 8.670 8.670 7.897 0.773 RESID 117 (L): N 121.200 121.200 120.746 0.454 RESID 117 (L): HA 3.990 3.990 4.112 -0.122 RESID 117 (L): CA 58.460 58.460 58.026 0.433 RESID 117 (L): CB 42.050 42.050 42.194 -0.144 RESID 117 (L): H 8.670 8.670 8.409 0.261 RESID 118 (K): N 118.800 118.800 119.400 -0.600 RESID 118 (K): HA 3.820 3.820 3.925 -0.105 RESID 118 (K): CA 61.300 61.300 59.626 1.674 RESID 118 (K): CB 32.500 32.500 31.785 0.715 RESID 118 (K): H 8.610 8.610 8.261 0.349 RESID 119 (I): N 119.400 119.400 120.635 -1.235 RESID 119 (I): HA 3.810 3.810 3.852 -0.042 RESID 119 (I): CA 65.100 65.100 65.054 0.046 RESID 119 (I): CB 38.200 38.200 37.709 0.492 RESID 119 (I): H 8.180 8.180 7.591 0.589 RESID 120 (M): N 119.340 119.340 118.760 0.580 RESID 120 (M): HA 3.360 3.360 4.107 -0.747 RESID 120 (M): CA 57.100 57.100 58.807 -1.707 RESID 120 (M): CB 31.600 31.600 32.596 -0.996 RESID 120 (M): H 7.500 7.500 7.330 0.170 RESID 121 (L): N 117.920 117.920 120.766 -2.846 RESID 121 (L): HA 4.030 4.030 4.102 -0.072 RESID 121 (L): CA 57.600 57.600 57.616 -0.016 RESID 121 (L): CB 41.700 41.700 41.378 0.322 RESID 121 (L): H 8.520 8.520 7.719 0.801 RESID 122 (Q): N 120.780 120.780 118.751 2.029 RESID 122 (Q): HA 4.110 4.110 4.037 0.073 RESID 122 (Q): CA 58.800 58.800 58.423 0.377 RESID 122 (Q): CB 28.000 28.000 28.049 -0.049 RESID 122 (Q): H 8.810 8.810 8.816 -0.006 RESID 123 (A): N 121.220 121.220 122.623 -1.403 RESID 123 (A): HA 4.300 4.300 4.229 0.071 RESID 123 (A): CA 53.600 53.600 53.973 -0.373 RESID 123 (A): CB 18.500 18.500 19.044 -0.544 RESID 123 (A): H 7.580 7.580 7.830 -0.250 RESID 124 (T): N 106.720 106.720 111.392 -4.672 RESID 124 (T): HA 4.050 4.050 4.417 -0.367 RESID 124 (T): CA 64.200 64.200 62.202 1.998 RESID 124 (T): CB 71.300 71.300 68.067 3.233 RESID 124 (T): H 7.490 7.490 7.517 -0.027 RESID 125 (G): N 108.350 108.350 109.219 -0.869 RESID 125 (G): CA 45.600 45.600 45.321 0.279 RESID 125 (G): H 7.680 7.680 7.629 0.051 RESID 126 (E): N 120.100 120.100 120.367 -0.267 RESID 126 (E): HA 4.280 4.280 4.478 -0.198 RESID 126 (E): CA 55.200 55.200 55.765 -0.565 RESID 126 (E): CB 31.000 31.000 30.814 0.187 RESID 126 (E): H 7.500 7.500 8.448 -0.948 RESID 127 (T): N 119.830 119.830 115.722 4.108 RESID 127 (T): HA 4.170 4.170 4.376 -0.206 RESID 127 (T): CA 63.700 63.700 62.475 1.225 RESID 127 (T): CB 68.800 68.800 68.907 -0.107 RESID 127 (T): H 8.650 8.650 8.299 0.351 RESID 128 (I): N 128.630 128.630 122.269 6.361 RESID 128 (I): HA 4.640 4.640 4.539 0.101 RESID 128 (I): CA 57.700 57.700 59.341 -1.641 RESID 128 (I): CB 38.200 38.200 40.138 -1.938 RESID 128 (I): H 8.370 8.370 8.181 0.189 RESID 129 (T): N 119.830 119.830 115.531 4.299 RESID 129 (T): HA 4.750 4.750 4.530 0.220 RESID 129 (T): CA 59.700 59.700 60.807 -1.107 RESID 129 (T): CB 72.300 72.300 70.057 2.243 RESID 129 (T): H 9.680 9.680 8.363 1.317 RESID 130 (E): N 119.760 119.760 120.893 -1.133 RESID 130 (E): HA 4.030 4.030 4.242 -0.212 RESID 130 (E): CA 59.800 59.800 57.188 2.612 RESID 130 (E): CB 29.100 29.100 27.782 1.318 RESID 130 (E): H 8.920 8.920 8.746 0.174 RESID 131 (D): N 117.750 117.750 119.151 -1.401 RESID 131 (D): HA 4.380 4.380 4.606 -0.226 RESID 131 (D): CA 57.300 57.300 55.102 2.198 RESID 131 (D): CB 40.800 40.800 41.456 -0.657 RESID 131 (D): H 7.830 7.830 8.392 -0.562 RESID 132 (D): N 119.880 119.880 122.102 -2.222 RESID 132 (D): HA 4.220 4.220 4.385 -0.165 RESID 132 (D): CA 58.200 58.200 57.447 0.753 RESID 132 (D): CB 42.100 42.100 40.971 1.129 RESID 132 (D): H 7.570 7.570 8.293 -0.723 RESID 133 (I): N 116.580 116.580 118.639 -2.059 RESID 133 (I): HA 3.340 3.340 3.678 -0.338 RESID 133 (I): CA 65.500 65.500 65.298 0.202 RESID 133 (I): CB 38.700 38.700 37.630 1.070 RESID 133 (I): H 7.180 7.180 7.840 -0.660 RESID 134 (E): N 117.740 117.740 120.297 -2.557 RESID 134 (E): HA 3.890 3.890 3.900 -0.010 RESID 134 (E): CA 59.600 59.600 60.150 -0.550 RESID 134 (E): CB 30.100 30.100 29.270 0.830 RESID 134 (E): H 8.150 8.150 8.442 -0.292 RESID 135 (E): N 116.300 116.300 119.556 -3.256 RESID 135 (E): HA 4.220 4.220 4.065 0.155 RESID 135 (E): CA 58.900 58.900 59.238 -0.338 RESID 135 (E): CB 29.300 29.300 29.312 -0.012 RESID 135 (E): H 8.430 8.430 8.382 0.048 RESID 136 (L): N 120.700 120.700 121.490 -0.790 RESID 136 (L): HA 4.260 4.260 4.131 0.129 RESID 136 (L): CA 57.400 57.400 57.873 -0.473 RESID 136 (L): CB 41.700 41.700 41.966 -0.266 RESID 136 (L): H 8.100 8.100 8.018 0.082 RESID 137 (M): N 117.930 117.930 117.634 0.296 RESID 137 (M): HA 4.290 4.290 4.286 0.004 RESID 137 (M): CA 57.700 57.700 57.773 -0.073 RESID 137 (M): CB 30.600 30.600 31.552 -0.952 RESID 137 (M): H 8.180 8.180 8.253 -0.073 RESID 138 (K): N 117.370 117.370 118.368 -0.998 RESID 138 (K): HA 4.070 4.070 4.000 0.070 RESID 138 (K): CA 59.000 59.000 59.556 -0.556 RESID 138 (K): CB 32.600 32.600 32.081 0.519 RESID 138 (K): H 8.060 8.060 8.751 -0.691 RESID 139 (D): N 117.330 117.330 117.158 0.172 RESID 139 (D): HA 4.380 4.380 4.481 -0.101 RESID 139 (D): CA 56.700 56.700 56.480 0.220 RESID 139 (D): CB 43.200 43.200 41.264 1.936 RESID 139 (D): H 7.650 7.650 7.925 -0.275 RESID 140 (G): N 101.850 101.850 103.988 -2.138 RESID 140 (G): CA 46.200 46.200 44.129 2.071 RESID 140 (G): H 7.850 7.850 7.561 0.289 RESID 141 (D): N 120.420 120.420 123.230 -2.810 RESID 141 (D): HA 4.570 4.570 5.156 -0.586 RESID 141 (D): CA 53.200 53.200 55.203 -2.003 RESID 141 (D): CB 39.500 39.500 41.993 -2.493 RESID 141 (D): H 8.500 8.500 8.309 0.191 RESID 142 (K): N 125.890 125.890 124.862 1.028 RESID 142 (K): HA 4.150 4.150 4.556 -0.406 RESID 142 (K): CA 57.900 57.900 55.040 2.860 RESID 142 (K): CB 33.000 33.000 35.380 -2.380 RESID 142 (K): H 7.740 7.740 9.098 -1.358 RESID 143 (N): N 113.610 113.610 120.017 -6.407 RESID 143 (N): HA 4.800 4.800 4.347 0.453 RESID 143 (N): CA 51.700 51.700 53.350 -1.650 RESID 143 (N): CB 37.200 37.200 37.873 -0.673 RESID 143 (N): H 8.120 8.120 8.931 -0.811 RESID 144 (N): N 115.900 115.900 114.250 1.650 RESID 144 (N): HA 4.500 4.500 4.469 0.031 RESID 144 (N): CA 55.100 55.100 54.279 0.821 RESID 144 (N): CB 37.800 37.800 38.183 -0.383 RESID 144 (N): H 7.720 7.720 8.487 -0.767 RESID 145 (D): N 118.570 118.570 115.855 2.715 RESID 145 (D): HA 4.710 4.710 4.612 0.098 RESID 145 (D): CA 53.000 53.000 53.667 -0.667 RESID 145 (D): CB 41.000 41.000 40.834 0.166 RESID 145 (D): H 8.680 8.680 7.888 0.792 RESID 146 (G): N 112.940 112.940 108.921 4.019 RESID 146 (G): CA 45.700 45.700 46.121 -0.421 RESID 146 (G): H 10.320 10.320 8.640 1.680 RESID 147 (R): N 115.440 115.440 118.556 -3.116 RESID 147 (R): HA 4.910 4.910 5.121 -0.211 RESID 147 (R): CA 54.000 54.000 54.334 -0.334 RESID 147 (R): CB 34.400 34.400 33.475 0.925 RESID 147 (R): H 7.690 7.690 7.999 -0.309 RESID 148 (I): N 126.090 126.090 122.304 3.786 RESID 148 (I): HA 5.050 5.050 4.585 0.465 RESID 148 (I): CA 60.600 60.600 58.637 1.963 RESID 148 (I): CB 40.000 40.000 37.463 2.537 RESID 148 (I): H 9.430 9.430 9.136 0.294 RESID 149 (D): N 129.170 129.170 128.625 0.545 RESID 149 (D): HA 5.160 5.160 5.276 -0.116 RESID 149 (D): CA 52.500 52.500 53.416 -0.916 RESID 149 (D): CB 41.900 41.900 44.169 -2.269 RESID 149 (D): H 9.390 9.390 8.822 0.568 RESID 150 (Y): N 118.600 118.600 122.305 -3.705 RESID 150 (Y): HA 3.380 3.380 2.400 0.980 RESID 150 (Y): CA 62.200 62.200 62.742 -0.541 RESID 150 (Y): CB 38.200 38.200 38.355 -0.155 RESID 150 (Y): H 8.420 8.420 9.204 -0.784 RESID 151 (D): N 118.060 118.060 117.247 0.813 RESID 151 (D): HA 4.080 4.080 4.205 -0.125 RESID 151 (D): CA 57.900 57.900 58.031 -0.131 RESID 151 (D): CB 40.600 40.600 40.663 -0.063 RESID 151 (D): H 7.740 7.740 8.924 -1.184 RESID 152 (E): N 120.480 120.480 118.873 1.607 RESID 152 (E): HA 4.030 4.030 3.956 0.074 RESID 152 (E): CA 58.700 58.700 58.742 -0.042 RESID 152 (E): CB 29.700 29.700 29.556 0.144 RESID 152 (E): H 8.880 8.880 8.152 0.728 RESID 153 (F): N 124.990 124.990 120.705 4.285 RESID 153 (F): HA 4.000 4.000 4.372 -0.372 RESID 153 (F): CA 61.800 61.800 61.251 0.549 RESID 153 (F): CB 39.800 39.800 39.600 0.200 RESID 153 (F): H 9.280 9.280 8.544 0.736 RESID 154 (L): N 117.780 117.780 117.592 0.188 RESID 154 (L): HA 3.650 3.650 3.753 -0.103 RESID 154 (L): CA 58.200 58.200 57.713 0.487 RESID 154 (L): CB 41.400 41.400 40.875 0.525 RESID 154 (L): H 7.880 7.880 7.996 -0.116 RESID 155 (E): N 116.556 116.556 119.176 -2.620 RESID 155 (E): HA 4.050 4.050 3.945 0.105 RESID 155 (E): CA 58.900 58.900 58.603 0.297 RESID 155 (E): CB 29.500 29.500 28.790 0.710 RESID 155 (E): H 6.910 6.910 7.661 -0.751 RESID 156 (F): N 121.800 121.800 119.541 2.259 RESID 156 (F): HA 4.120 4.120 4.115 0.005 RESID 156 (F): CA 58.600 58.600 60.768 -2.168 RESID 156 (F): CB 40.900 40.900 38.581 2.319 RESID 156 (F): H 8.610 8.610 7.340 1.270 RESID 157 (M): N 111.800 111.800 113.391 -1.591 RESID 157 (M): HA 4.360 4.360 4.590 -0.230 RESID 157 (M): CA 53.300 53.300 53.808 -0.508 RESID 157 (M): CB 32.500 32.500 30.870 1.630 RESID 157 (M): H 7.490 7.490 8.055 -0.565 RESID 158 (K): N 121.970 121.970 121.086 0.884 RESID 158 (K): HA 3.950 3.950 4.091 -0.141 RESID 158 (K): CA 59.300 59.300 59.261 0.039 RESID 158 (K): CB 32.400 32.400 32.396 0.004 RESID 158 (K): H 7.110 7.110 7.313 -0.203 RESID 159 (D): N 116.800 116.800 119.439 -2.639 RESID 159 (D): HA 4.440 4.440 4.680 -0.240 RESID 159 (D): CA 54.900 54.900 53.505 1.395 RESID 159 (D): CB 40.400 40.400 39.694 0.706 RESID 159 (D): H 8.470 8.470 8.361 0.109 RESID 160 (V): N 119.800 119.800 120.481 -0.681 RESID 160 (V): HA 3.790 3.790 4.307 -0.517 RESID 160 (V): CA 63.300 63.300 61.419 1.881 RESID 160 (V): CB 32.100 32.100 36.014 -3.914 RESID 160 (V): H 7.270 7.270 7.444 -0.174 N HA C CA CB H RESID 92 (K): 1.854 -0.351 ----- -0.899 -0.610 0.144 RESID 93 (S): -0.942 0.113 ----- -1.540 0.819 -0.232 RESID 94 (E): -2.720 -0.043 ----- 0.166 -0.181 -0.281 RESID 95 (E): 0.324 -0.078 ----- -0.438 0.207 -0.281 RESID 96 (E): 0.140 0.167 ----- -0.142 0.755 0.370 RESID 97 (L): -0.778 0.146 ----- 0.257 0.229 -0.102 RESID 98 (S): 0.801 0.106 ----- -0.593 -0.316 0.180 RESID 99 (D): -0.872 0.217 ----- 1.149 0.356 -0.176 RESID 100 (L): -2.154 0.036 ----- 0.549 -0.439 0.244 RESID 101 (F): 0.877 1.454 ----- 1.170 0.557 0.325 RESID 102 (R): -3.997 0.105 ----- 0.113 0.406 -0.430 RESID 103 (M): -2.756 0.210 ----- -1.076 2.676 -0.136 RESID 104 (F): -3.438 -0.022 ----- -1.366 2.645 -0.859 RESID 105 (D): -2.669 -0.408 ----- -1.729 -2.583 -0.220 RESID 106 (K): -1.011 -0.332 -64.016 1.645 -0.665 -0.756 RESID 107 (N): -3.480 -0.021 ----- -1.183 -1.903 0.169 RESID 108 (A): 0.788 0.146 ----- -0.274 0.089 -0.347 RESID 109 (D): 0.369 0.283 ----- -1.448 -0.107 0.597 RESID 110 (G): 5.547 ----- ----- 0.213 ----- 1.748 RESID 111 (Y): -3.283 0.157 ----- -0.299 2.627 -0.327 RESID 112 (I): 2.484 0.566 ----- -0.678 0.206 0.564 RESID 113 (D): 1.341 -0.049 ----- -0.458 -2.100 0.460 RESID 114 (L): -3.552 -0.155 ----- 0.427 1.061 -0.377 RESID 115 (D): -0.617 0.055 ----- -0.068 -0.362 -1.133 RESID 116 (E): 1.608 0.625 ----- -0.494 -0.196 0.773 RESID 117 (L): 0.454 -0.122 ----- 0.433 -0.144 0.261 RESID 118 (K): -0.600 -0.105 ----- 1.674 0.715 0.349 RESID 119 (I): -1.235 -0.042 ----- 0.046 0.492 0.589 RESID 120 (M): 0.580 -0.747 ----- -1.707 -0.996 0.170 RESID 121 (L): -2.846 -0.072 ----- -0.016 0.322 0.801 RESID 122 (Q): 2.029 0.073 ----- 0.377 -0.049 -0.006 RESID 123 (A): -1.403 0.071 ----- -0.373 -0.544 -0.250 RESID 124 (T): -4.672 -0.367 ----- 1.998 3.233 -0.027 RESID 125 (G): -0.869 ----- ----- 0.279 ----- 0.051 RESID 126 (E): -0.267 -0.198 ----- -0.565 0.187 -0.948 RESID 127 (T): 4.108 -0.206 ----- 1.225 -0.107 0.351 RESID 128 (I): 6.361 0.101 ----- -1.641 -1.938 0.189 RESID 129 (T): 4.299 0.220 ----- -1.107 2.243 1.317 RESID 130 (E): -1.133 -0.212 ----- 2.612 1.318 0.174 RESID 131 (D): -1.401 -0.226 ----- 2.198 -0.657 -0.562 RESID 132 (D): -2.222 -0.165 ----- 0.753 1.129 -0.723 RESID 133 (I): -2.059 -0.338 ----- 0.202 1.070 -0.660 RESID 134 (E): -2.557 -0.010 ----- -0.550 0.830 -0.292 RESID 135 (E): -3.256 0.155 ----- -0.338 -0.012 0.048 RESID 136 (L): -0.790 0.129 ----- -0.473 -0.266 0.082 RESID 137 (M): 0.296 0.004 ----- -0.073 -0.952 -0.073 RESID 138 (K): -0.998 0.070 ----- -0.556 0.519 -0.691 RESID 139 (D): 0.172 -0.101 ----- 0.220 1.936 -0.275 RESID 140 (G): -2.138 ----- ----- 2.071 ----- 0.289 RESID 141 (D): -2.810 -0.586 ----- -2.003 -2.493 0.191 RESID 142 (K): 1.028 -0.406 ----- 2.860 -2.380 -1.358 RESID 143 (N): -6.407 0.453 ----- -1.650 -0.673 -0.811 RESID 144 (N): 1.650 0.031 ----- 0.821 -0.383 -0.767 RESID 145 (D): 2.715 0.098 ----- -0.667 0.166 0.792 RESID 146 (G): 4.019 ----- ----- -0.421 ----- 1.680 RESID 147 (R): -3.116 -0.211 ----- -0.334 0.925 -0.309 RESID 148 (I): 3.786 0.465 ----- 1.963 2.537 0.294 RESID 149 (D): 0.545 -0.116 ----- -0.916 -2.269 0.568 RESID 150 (Y): -3.705 0.980 ----- -0.541 -0.155 -0.784 RESID 151 (D): 0.813 -0.125 ----- -0.131 -0.063 -1.184 RESID 152 (E): 1.607 0.074 ----- -0.042 0.144 0.728 RESID 153 (F): 4.285 -0.372 ----- 0.549 0.200 0.736 RESID 154 (L): 0.188 -0.103 ----- 0.487 0.525 -0.116 RESID 155 (E): -2.620 0.105 ----- 0.297 0.710 -0.751 RESID 156 (F): 2.259 0.005 ----- -2.168 2.319 1.270 RESID 157 (M): -1.591 -0.230 ----- -0.508 1.630 -0.565 RESID 158 (K): 0.884 -0.141 ----- 0.039 0.004 -0.203 RESID 159 (D): -2.639 -0.240 ----- 1.395 0.706 0.109 RESID 160 (V): -0.681 -0.517 ----- 1.881 -3.914 -0.174 DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 70 Average Difference: 0.145 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 75 Average Difference: 0.027 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 64.016 ppm Count: 1 Average Difference: 64.016 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 70 Average Difference: -0.002 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 65 Average Difference: -0.139 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 70 Average Difference: 0.055 +/- 0.741 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.772 13.058 RESID 91 (G): CA 45.000 45.000 45.568 -0.568 RESID 91 (G): H 6.020 6.020 8.614 -2.594 RESID 92 (K): N 121.100 121.100 119.874 1.226 RESID 92 (K): HA 4.430 4.430 4.324 0.106 RESID 92 (K): CA 56.000 56.000 56.663 -0.663 RESID 92 (K): CB 33.800 33.800 32.867 0.933 RESID 92 (K): H 8.610 8.610 8.334 0.276 RESID 93 (S): N 117.190 117.190 115.835 1.355 RESID 93 (S): HA 4.470 4.470 4.541 -0.071 RESID 93 (S): CA 58.100 58.100 59.263 -1.163 RESID 93 (S): CB 65.000 65.000 63.356 1.644 RESID 93 (S): H 8.760 8.760 7.994 0.766 RESID 94 (E): N 122.350 122.350 127.243 -4.893 RESID 94 (E): HA 4.000 4.000 3.957 0.043 RESID 94 (E): CA 60.000 60.000 60.232 -0.232 RESID 94 (E): CB 29.100 29.100 29.525 -0.425 RESID 94 (E): H 8.890 8.890 8.864 0.026 RESID 95 (E): N 119.160 119.160 119.080 0.080 RESID 95 (E): HA 4.090 4.090 3.995 0.095 RESID 95 (E): CA 59.700 59.700 59.372 0.328 RESID 95 (E): CB 29.200 29.200 28.862 0.338 RESID 95 (E): H 8.610 8.610 8.643 -0.033 RESID 96 (E): N 120.300 120.300 120.548 -0.248 RESID 96 (E): HA 4.290 4.290 4.108 0.182 RESID 96 (E): CA 59.000 59.000 59.038 -0.038 RESID 96 (E): CB 30.200 30.200 29.517 0.683 RESID 96 (E): H 7.930 7.930 7.828 0.102 RESID 97 (L): N 119.340 119.340 119.282 0.058 RESID 97 (L): HA 4.270 4.270 4.244 0.026 RESID 97 (L): CA 58.500 58.500 57.409 1.091 RESID 97 (L): CB 41.900 41.900 41.750 0.150 RESID 97 (L): H 8.520 8.520 7.695 0.825 RESID 98 (S): N 115.800 115.800 115.050 0.750 RESID 98 (S): HA 4.280 4.280 4.310 -0.030 RESID 98 (S): CA 62.300 62.300 61.802 0.498 RESID 98 (S): CB 62.500 62.500 62.332 0.168 RESID 98 (S): H 8.700 8.700 8.273 0.427 RESID 99 (D): N 121.600 121.600 122.015 -0.415 RESID 99 (D): HA 4.700 4.700 4.411 0.289 RESID 99 (D): CA 58.500 58.500 57.285 1.214 RESID 99 (D): CB 41.400 41.400 40.883 0.517 RESID 99 (D): H 7.510 7.510 7.724 -0.214 RESID 100 (L): N 117.900 117.900 118.745 -0.845 RESID 100 (L): HA 4.150 4.150 4.310 -0.160 RESID 100 (L): CA 58.300 58.300 57.388 0.912 RESID 100 (L): CB 41.600 41.600 40.942 0.658 RESID 100 (L): H 8.170 8.170 7.783 0.387 RESID 101 (F): N 120.490 120.490 119.421 1.069 RESID 101 (F): HA 4.270 4.270 2.980 1.290 RESID 101 (F): CA 62.200 62.200 60.701 1.499 RESID 101 (F): CB 39.200 39.200 38.666 0.534 RESID 101 (F): H 8.760 8.760 7.836 0.924 RESID 102 (R): N 115.520 115.520 117.869 -2.349 RESID 102 (R): HA 3.970 3.970 3.955 0.015 RESID 102 (R): CA 59.200 59.200 59.078 0.122 RESID 102 (R): CB 30.400 30.400 29.474 0.926 RESID 102 (R): H 7.470 7.470 8.090 -0.620 RESID 103 (M): N 114.150 114.150 116.931 -2.781 RESID 103 (M): HA 4.370 4.370 4.099 0.271 RESID 103 (M): CA 55.900 55.900 57.641 -1.741 RESID 103 (M): CB 34.300 34.300 32.566 1.734 RESID 103 (M): H 7.590 7.590 7.490 0.100 RESID 104 (F): N 115.060 115.060 116.281 -1.221 RESID 104 (F): HA 4.290 4.290 4.316 -0.026 RESID 104 (F): CA 59.400 59.400 59.399 0.001 RESID 104 (F): CB 41.700 41.700 39.406 2.295 RESID 104 (F): H 7.380 7.380 7.392 -0.012 RESID 105 (D): N 116.710 116.710 118.803 -2.093 RESID 105 (D): HA 4.420 4.420 4.898 -0.478 RESID 105 (D): CA 52.400 52.400 52.591 -0.191 RESID 105 (D): CB 39.000 39.000 39.944 -0.944 RESID 105 (D): H 7.270 7.270 7.992 -0.722 RESID 106 (K): N 124.270 124.270 127.130 -2.860 RESID 106 (K): HA 4.030 4.030 4.065 -0.035 RESID 106 (K): C 113.428 113.428 177.271 -63.843 RESID 106 (K): CA 58.200 58.200 58.435 -0.235 RESID 106 (K): CB 32.900 32.900 32.478 0.422 RESID 106 (K): H 7.510 7.510 8.039 -0.529 RESID 107 (N): N 113.600 113.600 114.578 -0.978 RESID 107 (N): HA 4.730 4.730 4.758 -0.028 RESID 107 (N): CA 51.700 51.700 52.751 -1.051 RESID 107 (N): CB 36.900 36.900 38.696 -1.796 RESID 107 (N): H 8.000 8.000 8.296 -0.296 RESID 108 (A): N 121.600 121.600 120.224 1.376 RESID 108 (A): HA 4.070 4.070 4.180 -0.110 RESID 108 (A): CA 53.300 53.300 53.227 0.073 RESID 108 (A): CB 17.100 17.100 16.764 0.336 RESID 108 (A): H 7.810 7.810 7.667 0.143 RESID 109 (D): N 118.480 118.480 117.491 0.989 RESID 109 (D): HA 4.700 4.700 4.608 0.092 RESID 109 (D): CA 53.200 53.200 53.610 -0.410 RESID 109 (D): CB 41.000 41.000 41.281 -0.281 RESID 109 (D): H 8.520 8.520 8.134 0.386 RESID 110 (G): N 112.250 112.250 107.456 4.794 RESID 110 (G): CA 45.000 45.000 45.181 -0.180 RESID 110 (G): H 10.400 10.400 9.056 1.344 RESID 111 (Y): N 115.590 115.590 119.123 -3.533 RESID 111 (Y): HA 5.170 5.170 5.501 -0.331 RESID 111 (Y): CA 56.100 56.100 56.969 -0.869 RESID 111 (Y): CB 43.100 43.100 41.925 1.175 RESID 111 (Y): H 8.000 8.000 8.241 -0.241 RESID 112 (I): N 125.560 125.560 123.983 1.577 RESID 112 (I): HA 4.760 4.760 4.252 0.508 RESID 112 (I): CA 60.600 60.600 61.373 -0.774 RESID 112 (I): CB 39.000 39.000 38.369 0.631 RESID 112 (I): H 9.830 9.830 9.010 0.820 RESID 113 (D): N 128.350 128.350 128.169 0.181 RESID 113 (D): HA 4.960 4.960 5.229 -0.269 RESID 113 (D): CA 52.000 52.000 53.224 -1.224 RESID 113 (D): CB 42.200 42.200 42.087 0.112 RESID 113 (D): H 9.030 9.030 9.437 -0.407 RESID 114 (L): N 118.300 118.300 124.415 -6.115 RESID 114 (L): HA 3.980 3.980 4.053 -0.073 RESID 114 (L): CA 58.800 58.800 58.633 0.167 RESID 114 (L): CB 42.600 42.600 42.349 0.251 RESID 114 (L): H 8.530 8.530 8.601 -0.071 RESID 115 (D): N 118.300 118.300 117.567 0.733 RESID 115 (D): HA 4.370 4.370 4.327 0.043 RESID 115 (D): CA 58.000 58.000 58.122 -0.122 RESID 115 (D): CB 40.640 40.640 40.123 0.517 RESID 115 (D): H 7.920 7.920 8.853 -0.933 RESID 116 (E): N 121.400 121.400 120.374 1.026 RESID 116 (E): HA 4.630 4.630 4.053 0.577 RESID 116 (E): CA 58.500 58.500 59.349 -0.849 RESID 116 (E): CB 29.400 29.400 29.422 -0.022 RESID 116 (E): H 8.670 8.670 7.447 1.223 RESID 117 (L): N 121.200 121.200 120.212 0.988 RESID 117 (L): HA 3.990 3.990 4.080 -0.090 RESID 117 (L): CA 58.460 58.460 58.518 -0.058 RESID 117 (L): CB 42.050 42.050 41.865 0.185 RESID 117 (L): H 8.670 8.670 8.359 0.311 RESID 118 (K): N 118.800 118.800 119.552 -0.752 RESID 118 (K): HA 3.820 3.820 3.885 -0.065 RESID 118 (K): CA 61.300 61.300 60.050 1.250 RESID 118 (K): CB 32.500 32.500 32.169 0.331 RESID 118 (K): H 8.610 8.610 7.735 0.875 RESID 119 (I): N 119.400 119.400 120.046 -0.646 RESID 119 (I): HA 3.810 3.810 3.611 0.199 RESID 119 (I): CA 65.100 65.100 64.975 0.125 RESID 119 (I): CB 38.200 38.200 37.765 0.435 RESID 119 (I): H 8.180 8.180 7.794 0.386 RESID 120 (M): N 119.340 119.340 118.868 0.472 RESID 120 (M): HA 3.360 3.360 3.977 -0.617 RESID 120 (M): CA 57.100 57.100 59.389 -2.289 RESID 120 (M): CB 31.600 31.600 32.426 -0.826 RESID 120 (M): H 7.500 7.500 7.657 -0.157 RESID 121 (L): N 117.920 117.920 120.689 -2.769 RESID 121 (L): HA 4.030 4.030 4.303 -0.273 RESID 121 (L): CA 57.600 57.600 56.646 0.954 RESID 121 (L): CB 41.700 41.700 40.273 1.427 RESID 121 (L): H 8.520 8.520 8.645 -0.125 RESID 122 (Q): N 120.780 120.780 118.311 2.469 RESID 122 (Q): HA 4.110 4.110 3.984 0.126 RESID 122 (Q): CA 58.800 58.800 58.142 0.658 RESID 122 (Q): CB 28.000 28.000 28.082 -0.082 RESID 122 (Q): H 8.810 8.810 8.263 0.547 RESID 123 (A): N 121.220 121.220 120.115 1.105 RESID 123 (A): HA 4.300 4.300 4.152 0.148 RESID 123 (A): CA 53.600 53.600 54.385 -0.784 RESID 123 (A): CB 18.500 18.500 18.725 -0.225 RESID 123 (A): H 7.580 7.580 7.737 -0.157 RESID 124 (T): N 106.720 106.720 109.869 -3.149 RESID 124 (T): HA 4.050 4.050 4.177 -0.127 RESID 124 (T): CA 64.200 64.200 63.780 0.420 RESID 124 (T): CB 71.300 71.300 69.846 1.454 RESID 124 (T): H 7.490 7.490 7.802 -0.312 RESID 125 (G): N 108.350 108.350 110.396 -2.046 RESID 125 (G): CA 45.600 45.600 44.976 0.624 RESID 125 (G): H 7.680 7.680 8.212 -0.532 RESID 126 (E): N 120.100 120.100 122.253 -2.153 RESID 126 (E): HA 4.280 4.280 4.323 -0.043 RESID 126 (E): CA 55.200 55.200 57.167 -1.967 RESID 126 (E): CB 31.000 31.000 30.139 0.862 RESID 126 (E): H 7.500 7.500 8.436 -0.936 RESID 127 (T): N 119.830 119.830 117.196 2.634 RESID 127 (T): HA 4.170 4.170 4.500 -0.330 RESID 127 (T): CA 63.700 63.700 61.713 1.987 RESID 127 (T): CB 68.800 68.800 69.469 -0.669 RESID 127 (T): H 8.650 8.650 8.284 0.366 RESID 128 (I): N 128.630 128.630 122.075 6.555 RESID 128 (I): HA 4.640 4.640 4.585 0.055 RESID 128 (I): CA 57.700 57.700 58.577 -0.877 RESID 128 (I): CB 38.200 38.200 39.792 -1.592 RESID 128 (I): H 8.370 8.370 8.349 0.021 RESID 129 (T): N 119.830 119.830 115.418 4.412 RESID 129 (T): HA 4.750 4.750 4.386 0.364 RESID 129 (T): CA 59.700 59.700 60.952 -1.252 RESID 129 (T): CB 72.300 72.300 69.491 2.809 RESID 129 (T): H 9.680 9.680 8.512 1.168 RESID 130 (E): N 119.760 119.760 119.143 0.617 RESID 130 (E): HA 4.030 4.030 4.314 -0.284 RESID 130 (E): CA 59.800 59.800 57.510 2.290 RESID 130 (E): CB 29.100 29.100 28.934 0.166 RESID 130 (E): H 8.920 8.920 8.676 0.244 RESID 131 (D): N 117.750 117.750 116.548 1.202 RESID 131 (D): HA 4.380 4.380 4.665 -0.285 RESID 131 (D): CA 57.300 57.300 55.789 1.511 RESID 131 (D): CB 40.800 40.800 40.242 0.558 RESID 131 (D): H 7.830 7.830 7.970 -0.140 RESID 132 (D): N 119.880 119.880 121.437 -1.557 RESID 132 (D): HA 4.220 4.220 4.368 -0.148 RESID 132 (D): CA 58.200 58.200 57.347 0.853 RESID 132 (D): CB 42.100 42.100 40.974 1.126 RESID 132 (D): H 7.570 7.570 8.390 -0.820 RESID 133 (I): N 116.580 116.580 118.772 -2.192 RESID 133 (I): HA 3.340 3.340 3.711 -0.371 RESID 133 (I): CA 65.500 65.500 65.525 -0.025 RESID 133 (I): CB 38.700 38.700 37.774 0.926 RESID 133 (I): H 7.180 7.180 7.688 -0.508 RESID 134 (E): N 117.740 117.740 119.679 -1.939 RESID 134 (E): HA 3.890 3.890 3.982 -0.092 RESID 134 (E): CA 59.600 59.600 59.862 -0.262 RESID 134 (E): CB 30.100 30.100 29.031 1.069 RESID 134 (E): H 8.150 8.150 7.804 0.346 RESID 135 (E): N 116.300 116.300 121.067 -4.767 RESID 135 (E): HA 4.220 4.220 4.079 0.141 RESID 135 (E): CA 58.900 58.900 59.260 -0.360 RESID 135 (E): CB 29.300 29.300 29.235 0.065 RESID 135 (E): H 8.430 8.430 8.100 0.330 RESID 136 (L): N 120.700 120.700 121.832 -1.132 RESID 136 (L): HA 4.260 4.260 4.286 -0.026 RESID 136 (L): CA 57.400 57.400 57.959 -0.559 RESID 136 (L): CB 41.700 41.700 41.474 0.226 RESID 136 (L): H 8.100 8.100 7.797 0.303 RESID 137 (M): N 117.930 117.930 118.753 -0.823 RESID 137 (M): HA 4.290 4.290 4.203 0.087 RESID 137 (M): CA 57.700 57.700 59.764 -2.064 RESID 137 (M): CB 30.600 30.600 32.374 -1.774 RESID 137 (M): H 8.180 8.180 8.686 -0.506 RESID 138 (K): N 117.370 117.370 119.504 -2.134 RESID 138 (K): HA 4.070 4.070 3.966 0.104 RESID 138 (K): CA 59.000 59.000 59.209 -0.209 RESID 138 (K): CB 32.600 32.600 32.092 0.508 RESID 138 (K): H 8.060 8.060 8.622 -0.562 RESID 139 (D): N 117.330 117.330 117.488 -0.158 RESID 139 (D): HA 4.380 4.380 4.349 0.031 RESID 139 (D): CA 56.700 56.700 56.201 0.499 RESID 139 (D): CB 43.200 43.200 40.899 2.301 RESID 139 (D): H 7.650 7.650 7.761 -0.111 RESID 140 (G): N 101.850 101.850 103.457 -1.607 RESID 140 (G): CA 46.200 46.200 43.730 2.470 RESID 140 (G): H 7.850 7.850 7.135 0.715 RESID 141 (D): N 120.420 120.420 122.788 -2.368 RESID 141 (D): HA 4.570 4.570 4.718 -0.148 RESID 141 (D): CA 53.200 53.200 54.619 -1.419 RESID 141 (D): CB 39.500 39.500 41.260 -1.760 RESID 141 (D): H 8.500 8.500 8.447 0.053 RESID 142 (K): N 125.890 125.890 126.133 -0.243 RESID 142 (K): HA 4.150 4.150 3.998 0.152 RESID 142 (K): CA 57.900 57.900 59.014 -1.115 RESID 142 (K): CB 33.000 33.000 32.523 0.477 RESID 142 (K): H 7.740 7.740 8.509 -0.769 RESID 143 (N): N 113.610 113.610 114.370 -0.760 RESID 143 (N): HA 4.800 4.800 4.856 -0.056 RESID 143 (N): CA 51.700 51.700 52.681 -0.981 RESID 143 (N): CB 37.200 37.200 39.267 -2.067 RESID 143 (N): H 8.120 8.120 7.983 0.137 RESID 144 (N): N 115.900 115.900 116.765 -0.865 RESID 144 (N): HA 4.500 4.500 4.471 0.029 RESID 144 (N): CA 55.100 55.100 54.212 0.888 RESID 144 (N): CB 37.800 37.800 37.730 0.070 RESID 144 (N): H 7.720 7.720 8.192 -0.472 RESID 145 (D): N 118.570 118.570 117.217 1.353 RESID 145 (D): HA 4.710 4.710 4.704 0.006 RESID 145 (D): CA 53.000 53.000 53.076 -0.076 RESID 145 (D): CB 41.000 41.000 40.628 0.372 RESID 145 (D): H 8.680 8.680 8.733 -0.053 RESID 146 (G): N 112.940 112.940 107.108 5.832 RESID 146 (G): CA 45.700 45.700 45.139 0.561 RESID 146 (G): H 10.320 10.320 8.364 1.956 RESID 147 (R): N 115.440 115.440 120.144 -4.704 RESID 147 (R): HA 4.910 4.910 5.501 -0.591 RESID 147 (R): CA 54.000 54.000 54.608 -0.607 RESID 147 (R): CB 34.400 34.400 34.047 0.353 RESID 147 (R): H 7.690 7.690 8.510 -0.820 RESID 148 (I): N 126.090 126.090 125.252 0.838 RESID 148 (I): HA 5.050 5.050 4.957 0.093 RESID 148 (I): CA 60.600 60.600 60.888 -0.288 RESID 148 (I): CB 40.000 40.000 38.996 1.004 RESID 148 (I): H 9.430 9.430 9.270 0.160 RESID 149 (D): N 129.170 129.170 129.063 0.107 RESID 149 (D): HA 5.160 5.160 4.035 1.125 RESID 149 (D): CA 52.500 52.500 54.216 -1.716 RESID 149 (D): CB 41.900 41.900 43.492 -1.592 RESID 149 (D): H 9.390 9.390 9.428 -0.038 RESID 150 (Y): N 118.600 118.600 123.969 -5.369 RESID 150 (Y): HA 3.380 3.380 3.870 -0.490 RESID 150 (Y): CA 62.200 62.200 60.609 1.591 RESID 150 (Y): CB 38.200 38.200 38.067 0.133 RESID 150 (Y): H 8.420 8.420 8.675 -0.255 RESID 151 (D): N 118.060 118.060 118.292 -0.232 RESID 151 (D): HA 4.080 4.080 4.159 -0.079 RESID 151 (D): CA 57.900 57.900 57.762 0.138 RESID 151 (D): CB 40.600 40.600 40.301 0.299 RESID 151 (D): H 7.740 7.740 8.987 -1.247 RESID 152 (E): N 120.480 120.480 120.554 -0.074 RESID 152 (E): HA 4.030 4.030 4.107 -0.077 RESID 152 (E): CA 58.700 58.700 58.972 -0.272 RESID 152 (E): CB 29.700 29.700 29.750 -0.050 RESID 152 (E): H 8.880 8.880 7.450 1.430 RESID 153 (F): N 124.990 124.990 121.320 3.670 RESID 153 (F): HA 4.000 4.000 4.573 -0.573 RESID 153 (F): CA 61.800 61.800 61.532 0.268 RESID 153 (F): CB 39.800 39.800 39.673 0.127 RESID 153 (F): H 9.280 9.280 8.528 0.752 RESID 154 (L): N 117.780 117.780 118.311 -0.531 RESID 154 (L): HA 3.650 3.650 3.723 -0.073 RESID 154 (L): CA 58.200 58.200 57.582 0.618 RESID 154 (L): CB 41.400 41.400 41.021 0.379 RESID 154 (L): H 7.880 7.880 8.658 -0.778 RESID 155 (E): N 116.556 116.556 119.838 -3.282 RESID 155 (E): HA 4.050 4.050 3.879 0.171 RESID 155 (E): CA 58.900 58.900 59.339 -0.439 RESID 155 (E): CB 29.500 29.500 28.945 0.555 RESID 155 (E): H 6.910 6.910 7.809 -0.899 RESID 156 (F): N 121.800 121.800 116.328 5.472 RESID 156 (F): HA 4.120 4.120 4.125 -0.005 RESID 156 (F): CA 58.600 58.600 61.088 -2.488 RESID 156 (F): CB 40.900 40.900 38.577 2.323 RESID 156 (F): H 8.610 8.610 7.419 1.191 RESID 157 (M): N 111.800 111.800 116.001 -4.201 RESID 157 (M): HA 4.360 4.360 4.149 0.211 RESID 157 (M): CA 53.300 53.300 57.581 -4.281 RESID 157 (M): CB 32.500 32.500 32.904 -0.404 RESID 157 (M): H 7.490 7.490 7.357 0.133 RESID 158 (K): N 121.970 121.970 120.317 1.653 RESID 158 (K): HA 3.950 3.950 4.079 -0.129 RESID 158 (K): CA 59.300 59.300 58.496 0.804 RESID 158 (K): CB 32.400 32.400 33.034 -0.634 RESID 158 (K): H 7.110 7.110 8.044 -0.934 RESID 159 (D): N 116.800 116.800 119.873 -3.073 RESID 159 (D): HA 4.440 4.440 4.674 -0.234 RESID 159 (D): CA 54.900 54.900 55.394 -0.494 RESID 159 (D): CB 40.400 40.400 41.561 -1.161 RESID 159 (D): H 8.470 8.470 7.705 0.765 RESID 160 (V): N 119.800 119.800 119.106 0.694 RESID 160 (V): HA 3.790 3.790 4.444 -0.654 RESID 160 (V): CA 63.300 63.300 60.260 3.041 RESID 160 (V): CB 32.100 32.100 32.775 -0.675 RESID 160 (V): H 7.270 7.270 8.022 -0.752 N HA C CA CB H RESID 92 (K): 1.226 0.106 ----- -0.663 0.933 0.276 RESID 93 (S): 1.355 -0.071 ----- -1.163 1.644 0.766 RESID 94 (E): -4.893 0.043 ----- -0.232 -0.425 0.026 RESID 95 (E): 0.080 0.095 ----- 0.328 0.338 -0.033 RESID 96 (E): -0.248 0.182 ----- -0.038 0.683 0.102 RESID 97 (L): 0.058 0.026 ----- 1.091 0.150 0.825 RESID 98 (S): 0.750 -0.030 ----- 0.498 0.168 0.427 RESID 99 (D): -0.415 0.289 ----- 1.214 0.517 -0.214 RESID 100 (L): -0.845 -0.160 ----- 0.912 0.658 0.387 RESID 101 (F): 1.069 1.290 ----- 1.499 0.534 0.924 RESID 102 (R): -2.349 0.015 ----- 0.122 0.926 -0.620 RESID 103 (M): -2.781 0.271 ----- -1.741 1.734 0.100 RESID 104 (F): -1.221 -0.026 ----- 0.001 2.295 -0.012 RESID 105 (D): -2.093 -0.478 ----- -0.191 -0.944 -0.722 RESID 106 (K): -2.860 -0.035 -63.843 -0.235 0.422 -0.529 RESID 107 (N): -0.978 -0.028 ----- -1.051 -1.796 -0.296 RESID 108 (A): 1.376 -0.110 ----- 0.073 0.336 0.143 RESID 109 (D): 0.989 0.092 ----- -0.410 -0.281 0.386 RESID 110 (G): 4.794 ----- ----- -0.180 ----- 1.344 RESID 111 (Y): -3.533 -0.331 ----- -0.869 1.175 -0.241 RESID 112 (I): 1.577 0.508 ----- -0.774 0.631 0.820 RESID 113 (D): 0.181 -0.269 ----- -1.224 0.112 -0.407 RESID 114 (L): -6.115 -0.073 ----- 0.167 0.251 -0.071 RESID 115 (D): 0.733 0.043 ----- -0.122 0.517 -0.933 RESID 116 (E): 1.026 0.577 ----- -0.849 -0.022 1.223 RESID 117 (L): 0.988 -0.090 ----- -0.058 0.185 0.311 RESID 118 (K): -0.752 -0.065 ----- 1.250 0.331 0.875 RESID 119 (I): -0.646 0.199 ----- 0.125 0.435 0.386 RESID 120 (M): 0.472 -0.617 ----- -2.289 -0.826 -0.157 RESID 121 (L): -2.769 -0.273 ----- 0.954 1.427 -0.125 RESID 122 (Q): 2.469 0.126 ----- 0.658 -0.082 0.547 RESID 123 (A): 1.105 0.148 ----- -0.784 -0.225 -0.157 RESID 124 (T): -3.149 -0.127 ----- 0.420 1.454 -0.312 RESID 125 (G): -2.046 ----- ----- 0.624 ----- -0.532 RESID 126 (E): -2.153 -0.043 ----- -1.967 0.862 -0.936 RESID 127 (T): 2.634 -0.330 ----- 1.987 -0.669 0.366 RESID 128 (I): 6.555 0.055 ----- -0.877 -1.592 0.021 RESID 129 (T): 4.412 0.364 ----- -1.252 2.809 1.168 RESID 130 (E): 0.617 -0.284 ----- 2.290 0.166 0.244 RESID 131 (D): 1.202 -0.285 ----- 1.511 0.558 -0.140 RESID 132 (D): -1.557 -0.148 ----- 0.853 1.126 -0.820 RESID 133 (I): -2.192 -0.371 ----- -0.025 0.926 -0.508 RESID 134 (E): -1.939 -0.092 ----- -0.262 1.069 0.346 RESID 135 (E): -4.767 0.141 ----- -0.360 0.065 0.330 RESID 136 (L): -1.132 -0.026 ----- -0.559 0.226 0.303 RESID 137 (M): -0.823 0.087 ----- -2.064 -1.774 -0.506 RESID 138 (K): -2.134 0.104 ----- -0.209 0.508 -0.562 RESID 139 (D): -0.158 0.031 ----- 0.499 2.301 -0.111 RESID 140 (G): -1.607 ----- ----- 2.470 ----- 0.715 RESID 141 (D): -2.368 -0.148 ----- -1.419 -1.760 0.053 RESID 142 (K): -0.243 0.152 ----- -1.115 0.477 -0.769 RESID 143 (N): -0.760 -0.056 ----- -0.981 -2.067 0.137 RESID 144 (N): -0.865 0.029 ----- 0.888 0.070 -0.472 RESID 145 (D): 1.353 0.006 ----- -0.076 0.372 -0.053 RESID 146 (G): 5.832 ----- ----- 0.561 ----- 1.956 RESID 147 (R): -4.704 -0.591 ----- -0.607 0.353 -0.820 RESID 148 (I): 0.838 0.093 ----- -0.288 1.004 0.160 RESID 149 (D): 0.107 1.125 ----- -1.716 -1.592 -0.038 RESID 150 (Y): -5.369 -0.490 ----- 1.591 0.133 -0.255 RESID 151 (D): -0.232 -0.079 ----- 0.138 0.299 -1.247 RESID 152 (E): -0.074 -0.077 ----- -0.272 -0.050 1.430 RESID 153 (F): 3.670 -0.573 ----- 0.268 0.127 0.752 RESID 154 (L): -0.531 -0.073 ----- 0.618 0.379 -0.778 RESID 155 (E): -3.282 0.171 ----- -0.439 0.555 -0.899 RESID 156 (F): 5.472 -0.005 ----- -2.488 2.323 1.191 RESID 157 (M): -4.201 0.211 ----- -4.281 -0.404 0.133 RESID 158 (K): 1.653 -0.129 ----- 0.804 -0.634 -0.934 RESID 159 (D): -3.073 -0.234 ----- -0.494 -1.161 0.765 RESID 160 (V): 0.694 -0.654 ----- 3.041 -0.675 -0.752 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 70 Average Difference: 0.193 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 75 Average Difference: 0.049 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 63.843 ppm Count: 1 Average Difference: 63.843 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 70 Average Difference: 0.110 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 65 Average Difference: -0.271 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 70 Average Difference: -0.020 +/- 0.731 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.041 13.789 RESID 91 (G): CA 45.000 45.000 44.727 0.273 RESID 91 (G): H 6.020 6.020 8.489 -2.469 RESID 92 (K): N 121.100 121.100 119.546 1.554 RESID 92 (K): HA 4.430 4.430 4.180 0.250 RESID 92 (K): CA 56.000 56.000 58.162 -2.162 RESID 92 (K): CB 33.800 33.800 33.214 0.586 RESID 92 (K): H 8.610 8.610 9.248 -0.638 RESID 93 (S): N 117.190 117.190 112.583 4.607 RESID 93 (S): HA 4.470 4.470 4.780 -0.310 RESID 93 (S): CA 58.100 58.100 57.040 1.060 RESID 93 (S): CB 65.000 65.000 65.892 -0.892 RESID 93 (S): H 8.760 8.760 7.784 0.976 RESID 94 (E): N 122.350 122.350 122.593 -0.243 RESID 94 (E): HA 4.000 4.000 4.063 -0.063 RESID 94 (E): CA 60.000 60.000 59.588 0.412 RESID 94 (E): CB 29.100 29.100 29.569 -0.469 RESID 94 (E): H 8.890 8.890 8.833 0.057 RESID 95 (E): N 119.160 119.160 119.009 0.151 RESID 95 (E): HA 4.090 4.090 4.316 -0.226 RESID 95 (E): CA 59.700 59.700 59.206 0.494 RESID 95 (E): CB 29.200 29.200 28.667 0.533 RESID 95 (E): H 8.610 8.610 9.012 -0.402 RESID 96 (E): N 120.300 120.300 121.079 -0.779 RESID 96 (E): HA 4.290 4.290 4.122 0.168 RESID 96 (E): CA 59.000 59.000 59.101 -0.101 RESID 96 (E): CB 30.200 30.200 29.413 0.787 RESID 96 (E): H 7.930 7.930 7.746 0.184 RESID 97 (L): N 119.340 119.340 118.613 0.727 RESID 97 (L): HA 4.270 4.270 4.311 -0.041 RESID 97 (L): CA 58.500 58.500 57.517 0.982 RESID 97 (L): CB 41.900 41.900 41.725 0.175 RESID 97 (L): H 8.520 8.520 7.726 0.794 RESID 98 (S): N 115.800 115.800 115.311 0.489 RESID 98 (S): HA 4.280 4.280 3.941 0.339 RESID 98 (S): CA 62.300 62.300 61.867 0.433 RESID 98 (S): CB 62.500 62.500 61.870 0.630 RESID 98 (S): H 8.700 8.700 8.403 0.297 RESID 99 (D): N 121.600 121.600 122.806 -1.206 RESID 99 (D): HA 4.700 4.700 4.422 0.278 RESID 99 (D): CA 58.500 58.500 57.340 1.160 RESID 99 (D): CB 41.400 41.400 40.890 0.510 RESID 99 (D): H 7.510 7.510 7.789 -0.279 RESID 100 (L): N 117.900 117.900 118.910 -1.010 RESID 100 (L): HA 4.150 4.150 4.217 -0.067 RESID 100 (L): CA 58.300 58.300 57.340 0.960 RESID 100 (L): CB 41.600 41.600 42.039 -0.439 RESID 100 (L): H 8.170 8.170 7.391 0.779 RESID 101 (F): N 120.490 120.490 120.510 -0.020 RESID 101 (F): HA 4.270 4.270 2.841 1.429 RESID 101 (F): CA 62.200 62.200 61.350 0.850 RESID 101 (F): CB 39.200 39.200 38.770 0.430 RESID 101 (F): H 8.760 8.760 8.678 0.082 RESID 102 (R): N 115.520 115.520 118.662 -3.142 RESID 102 (R): HA 3.970 3.970 3.885 0.085 RESID 102 (R): CA 59.200 59.200 59.522 -0.322 RESID 102 (R): CB 30.400 30.400 30.133 0.267 RESID 102 (R): H 7.470 7.470 8.514 -1.044 RESID 103 (M): N 114.150 114.150 116.389 -2.239 RESID 103 (M): HA 4.370 4.370 4.100 0.270 RESID 103 (M): CA 55.900 55.900 58.327 -2.427 RESID 103 (M): CB 34.300 34.300 32.758 1.542 RESID 103 (M): H 7.590 7.590 7.443 0.147 RESID 104 (F): N 115.060 115.060 116.485 -1.425 RESID 104 (F): HA 4.290 4.290 4.292 -0.002 RESID 104 (F): CA 59.400 59.400 59.237 0.163 RESID 104 (F): CB 41.700 41.700 39.238 2.462 RESID 104 (F): H 7.380 7.380 7.251 0.129 RESID 105 (D): N 116.710 116.710 118.298 -1.588 RESID 105 (D): HA 4.420 4.420 4.771 -0.351 RESID 105 (D): CA 52.400 52.400 52.800 -0.400 RESID 105 (D): CB 39.000 39.000 39.710 -0.710 RESID 105 (D): H 7.270 7.270 8.167 -0.897 RESID 106 (K): N 124.270 124.270 126.453 -2.183 RESID 106 (K): HA 4.030 4.030 4.024 0.006 RESID 106 (K): C 113.428 113.428 177.322 -63.894 RESID 106 (K): CA 58.200 58.200 58.520 -0.320 RESID 106 (K): CB 32.900 32.900 32.454 0.446 RESID 106 (K): H 7.510 7.510 8.115 -0.605 RESID 107 (N): N 113.600 113.600 114.426 -0.826 RESID 107 (N): HA 4.730 4.730 4.770 -0.040 RESID 107 (N): CA 51.700 51.700 52.783 -1.083 RESID 107 (N): CB 36.900 36.900 38.673 -1.773 RESID 107 (N): H 8.000 8.000 7.960 0.040 RESID 108 (A): N 121.600 121.600 120.186 1.414 RESID 108 (A): HA 4.070 4.070 4.124 -0.054 RESID 108 (A): CA 53.300 53.300 53.134 0.166 RESID 108 (A): CB 17.100 17.100 16.663 0.437 RESID 108 (A): H 7.810 7.810 7.550 0.260 RESID 109 (D): N 118.480 118.480 118.557 -0.077 RESID 109 (D): HA 4.700 4.700 4.597 0.103 RESID 109 (D): CA 53.200 53.200 53.529 -0.329 RESID 109 (D): CB 41.000 41.000 41.241 -0.241 RESID 109 (D): H 8.520 8.520 8.098 0.422 RESID 110 (G): N 112.250 112.250 106.712 5.538 RESID 110 (G): CA 45.000 45.000 45.209 -0.208 RESID 110 (G): H 10.400 10.400 8.931 1.469 RESID 111 (Y): N 115.590 115.590 118.379 -2.789 RESID 111 (Y): HA 5.170 5.170 5.673 -0.503 RESID 111 (Y): CA 56.100 56.100 56.594 -0.494 RESID 111 (Y): CB 43.100 43.100 41.970 1.130 RESID 111 (Y): H 8.000 8.000 8.504 -0.504 RESID 112 (I): N 125.560 125.560 122.775 2.785 RESID 112 (I): HA 4.760 4.760 4.538 0.222 RESID 112 (I): CA 60.600 60.600 60.613 -0.013 RESID 112 (I): CB 39.000 39.000 39.370 -0.370 RESID 112 (I): H 9.830 9.830 9.314 0.516 RESID 113 (D): N 128.350 128.350 125.822 2.528 RESID 113 (D): HA 4.960 4.960 5.061 -0.101 RESID 113 (D): CA 52.000 52.000 52.283 -0.283 RESID 113 (D): CB 42.200 42.200 44.052 -1.852 RESID 113 (D): H 9.030 9.030 9.059 -0.029 RESID 114 (L): N 118.300 118.300 121.110 -2.810 RESID 114 (L): HA 3.980 3.980 4.094 -0.114 RESID 114 (L): CA 58.800 58.800 58.216 0.584 RESID 114 (L): CB 42.600 42.600 41.957 0.643 RESID 114 (L): H 8.530 8.530 8.636 -0.106 RESID 115 (D): N 118.300 118.300 118.820 -0.520 RESID 115 (D): HA 4.370 4.370 4.324 0.046 RESID 115 (D): CA 58.000 58.000 58.033 -0.034 RESID 115 (D): CB 40.640 40.640 40.843 -0.203 RESID 115 (D): H 7.920 7.920 9.019 -1.099 RESID 116 (E): N 121.400 121.400 120.000 1.400 RESID 116 (E): HA 4.630 4.630 3.957 0.673 RESID 116 (E): CA 58.500 58.500 59.350 -0.850 RESID 116 (E): CB 29.400 29.400 29.613 -0.213 RESID 116 (E): H 8.670 8.670 7.757 0.913 RESID 117 (L): N 121.200 121.200 121.342 -0.142 RESID 117 (L): HA 3.990 3.990 4.056 -0.066 RESID 117 (L): CA 58.460 58.460 57.515 0.945 RESID 117 (L): CB 42.050 42.050 42.255 -0.205 RESID 117 (L): H 8.670 8.670 8.527 0.143 RESID 118 (K): N 118.800 118.800 119.981 -1.181 RESID 118 (K): HA 3.820 3.820 3.906 -0.086 RESID 118 (K): CA 61.300 61.300 59.795 1.505 RESID 118 (K): CB 32.500 32.500 32.299 0.201 RESID 118 (K): H 8.610 8.610 8.146 0.464 RESID 119 (I): N 119.400 119.400 119.203 0.197 RESID 119 (I): HA 3.810 3.810 3.640 0.170 RESID 119 (I): CA 65.100 65.100 65.528 -0.428 RESID 119 (I): CB 38.200 38.200 37.733 0.467 RESID 119 (I): H 8.180 8.180 8.034 0.146 RESID 120 (M): N 119.340 119.340 118.285 1.055 RESID 120 (M): HA 3.360 3.360 3.974 -0.614 RESID 120 (M): CA 57.100 57.100 58.991 -1.891 RESID 120 (M): CB 31.600 31.600 32.071 -0.470 RESID 120 (M): H 7.500 7.500 7.163 0.337 RESID 121 (L): N 117.920 117.920 119.774 -1.854 RESID 121 (L): HA 4.030 4.030 4.226 -0.196 RESID 121 (L): CA 57.600 57.600 56.264 1.336 RESID 121 (L): CB 41.700 41.700 40.178 1.522 RESID 121 (L): H 8.520 8.520 7.899 0.621 RESID 122 (Q): N 120.780 120.780 120.531 0.249 RESID 122 (Q): HA 4.110 4.110 4.000 0.110 RESID 122 (Q): CA 58.800 58.800 58.605 0.195 RESID 122 (Q): CB 28.000 28.000 28.265 -0.265 RESID 122 (Q): H 8.810 8.810 8.328 0.482 RESID 123 (A): N 121.220 121.220 120.021 1.199 RESID 123 (A): HA 4.300 4.300 4.166 0.134 RESID 123 (A): CA 53.600 53.600 54.726 -1.126 RESID 123 (A): CB 18.500 18.500 18.410 0.090 RESID 123 (A): H 7.580 7.580 7.812 -0.232 RESID 124 (T): N 106.720 106.720 108.307 -1.587 RESID 124 (T): HA 4.050 4.050 4.202 -0.152 RESID 124 (T): CA 64.200 64.200 62.564 1.636 RESID 124 (T): CB 71.300 71.300 69.398 1.902 RESID 124 (T): H 7.490 7.490 7.562 -0.072 RESID 125 (G): N 108.350 108.350 110.318 -1.968 RESID 125 (G): CA 45.600 45.600 44.674 0.926 RESID 125 (G): H 7.680 7.680 7.459 0.221 RESID 126 (E): N 120.100 120.100 122.690 -2.590 RESID 126 (E): HA 4.280 4.280 4.358 -0.078 RESID 126 (E): CA 55.200 55.200 56.115 -0.915 RESID 126 (E): CB 31.000 31.000 30.088 0.912 RESID 126 (E): H 7.500 7.500 8.587 -1.087 RESID 127 (T): N 119.830 119.830 114.419 5.411 RESID 127 (T): HA 4.170 4.170 4.352 -0.182 RESID 127 (T): CA 63.700 63.700 61.890 1.810 RESID 127 (T): CB 68.800 68.800 69.400 -0.600 RESID 127 (T): H 8.650 8.650 8.288 0.362 RESID 128 (I): N 128.630 128.630 122.578 6.052 RESID 128 (I): HA 4.640 4.640 4.370 0.270 RESID 128 (I): CA 57.700 57.700 59.025 -1.325 RESID 128 (I): CB 38.200 38.200 40.148 -1.948 RESID 128 (I): H 8.370 8.370 8.164 0.206 RESID 129 (T): N 119.830 119.830 115.784 4.046 RESID 129 (T): HA 4.750 4.750 4.365 0.385 RESID 129 (T): CA 59.700 59.700 60.979 -1.279 RESID 129 (T): CB 72.300 72.300 70.237 2.062 RESID 129 (T): H 9.680 9.680 8.179 1.501 RESID 130 (E): N 119.760 119.760 121.042 -1.282 RESID 130 (E): HA 4.030 4.030 4.037 -0.007 RESID 130 (E): CA 59.800 59.800 59.675 0.125 RESID 130 (E): CB 29.100 29.100 29.068 0.032 RESID 130 (E): H 8.920 8.920 9.000 -0.080 RESID 131 (D): N 117.750 117.750 118.957 -1.207 RESID 131 (D): HA 4.380 4.380 4.389 -0.009 RESID 131 (D): CA 57.300 57.300 57.798 -0.498 RESID 131 (D): CB 40.800 40.800 40.078 0.722 RESID 131 (D): H 7.830 7.830 8.632 -0.802 RESID 132 (D): N 119.880 119.880 120.263 -0.383 RESID 132 (D): HA 4.220 4.220 4.484 -0.264 RESID 132 (D): CA 58.200 58.200 57.079 1.121 RESID 132 (D): CB 42.100 42.100 40.974 1.126 RESID 132 (D): H 7.570 7.570 7.614 -0.044 RESID 133 (I): N 116.580 116.580 120.321 -3.741 RESID 133 (I): HA 3.340 3.340 3.630 -0.290 RESID 133 (I): CA 65.500 65.500 65.476 0.024 RESID 133 (I): CB 38.700 38.700 37.859 0.841 RESID 133 (I): H 7.180 7.180 7.390 -0.210 RESID 134 (E): N 117.740 117.740 120.869 -3.129 RESID 134 (E): HA 3.890 3.890 3.941 -0.051 RESID 134 (E): CA 59.600 59.600 59.899 -0.299 RESID 134 (E): CB 30.100 30.100 29.608 0.492 RESID 134 (E): H 8.150 8.150 8.793 -0.643 RESID 135 (E): N 116.300 116.300 120.327 -4.027 RESID 135 (E): HA 4.220 4.220 4.085 0.135 RESID 135 (E): CA 58.900 58.900 59.158 -0.258 RESID 135 (E): CB 29.300 29.300 29.405 -0.105 RESID 135 (E): H 8.430 8.430 8.228 0.202 RESID 136 (L): N 120.700 120.700 121.268 -0.568 RESID 136 (L): HA 4.260 4.260 4.212 0.048 RESID 136 (L): CA 57.400 57.400 58.194 -0.794 RESID 136 (L): CB 41.700 41.700 42.126 -0.426 RESID 136 (L): H 8.100 8.100 8.443 -0.343 RESID 137 (M): N 117.930 117.930 119.172 -1.242 RESID 137 (M): HA 4.290 4.290 4.170 0.120 RESID 137 (M): CA 57.700 57.700 59.669 -1.969 RESID 137 (M): CB 30.600 30.600 32.439 -1.839 RESID 137 (M): H 8.180 8.180 8.606 -0.426 RESID 138 (K): N 117.370 117.370 118.682 -1.312 RESID 138 (K): HA 4.070 4.070 3.970 0.100 RESID 138 (K): CA 59.000 59.000 59.654 -0.654 RESID 138 (K): CB 32.600 32.600 32.030 0.570 RESID 138 (K): H 8.060 8.060 8.361 -0.301 RESID 139 (D): N 117.330 117.330 117.557 -0.227 RESID 139 (D): HA 4.380 4.380 4.437 -0.057 RESID 139 (D): CA 56.700 56.700 56.536 0.164 RESID 139 (D): CB 43.200 43.200 41.033 2.167 RESID 139 (D): H 7.650 7.650 7.524 0.126 RESID 140 (G): N 101.850 101.850 105.631 -3.781 RESID 140 (G): CA 46.200 46.200 44.545 1.655 RESID 140 (G): H 7.850 7.850 7.376 0.474 RESID 141 (D): N 120.420 120.420 123.454 -3.034 RESID 141 (D): HA 4.570 4.570 4.961 -0.391 RESID 141 (D): CA 53.200 53.200 54.323 -1.123 RESID 141 (D): CB 39.500 39.500 40.075 -0.575 RESID 141 (D): H 8.500 8.500 8.555 -0.055 RESID 142 (K): N 125.890 125.890 125.494 0.396 RESID 142 (K): HA 4.150 4.150 3.990 0.160 RESID 142 (K): CA 57.900 57.900 59.030 -1.130 RESID 142 (K): CB 33.000 33.000 32.455 0.545 RESID 142 (K): H 7.740 7.740 8.294 -0.554 RESID 143 (N): N 113.610 113.610 114.989 -1.379 RESID 143 (N): HA 4.800 4.800 4.833 -0.033 RESID 143 (N): CA 51.700 51.700 51.906 -0.206 RESID 143 (N): CB 37.200 37.200 38.731 -1.531 RESID 143 (N): H 8.120 8.120 7.925 0.195 RESID 144 (N): N 115.900 115.900 117.820 -1.920 RESID 144 (N): HA 4.500 4.500 4.492 0.008 RESID 144 (N): CA 55.100 55.100 54.181 0.919 RESID 144 (N): CB 37.800 37.800 37.862 -0.062 RESID 144 (N): H 7.720 7.720 7.781 -0.061 RESID 145 (D): N 118.570 118.570 116.366 2.204 RESID 145 (D): HA 4.710 4.710 4.622 0.088 RESID 145 (D): CA 53.000 53.000 53.803 -0.803 RESID 145 (D): CB 41.000 41.000 40.875 0.125 RESID 145 (D): H 8.680 8.680 8.824 -0.144 RESID 146 (G): N 112.940 112.940 107.962 4.978 RESID 146 (G): CA 45.700 45.700 45.255 0.445 RESID 146 (G): H 10.320 10.320 7.918 2.402 RESID 147 (R): N 115.440 115.440 119.752 -4.312 RESID 147 (R): HA 4.910 4.910 4.639 0.271 RESID 147 (R): CA 54.000 54.000 54.591 -0.591 RESID 147 (R): CB 34.400 34.400 33.381 1.019 RESID 147 (R): H 7.690 7.690 8.688 -0.998 RESID 148 (I): N 126.090 126.090 124.647 1.443 RESID 148 (I): HA 5.050 5.050 4.829 0.221 RESID 148 (I): CA 60.600 60.600 59.148 1.452 RESID 148 (I): CB 40.000 40.000 36.845 3.155 RESID 148 (I): H 9.430 9.430 8.858 0.572 RESID 149 (D): N 129.170 129.170 129.505 -0.335 RESID 149 (D): HA 5.160 5.160 5.194 -0.034 RESID 149 (D): CA 52.500 52.500 55.048 -2.548 RESID 149 (D): CB 41.900 41.900 43.212 -1.312 RESID 149 (D): H 9.390 9.390 9.806 -0.416 RESID 150 (Y): N 118.600 118.600 123.599 -4.999 RESID 150 (Y): HA 3.380 3.380 3.882 -0.502 RESID 150 (Y): CA 62.200 62.200 62.299 -0.099 RESID 150 (Y): CB 38.200 38.200 38.300 -0.100 RESID 150 (Y): H 8.420 8.420 8.932 -0.512 RESID 151 (D): N 118.060 118.060 118.037 0.023 RESID 151 (D): HA 4.080 4.080 4.097 -0.017 RESID 151 (D): CA 57.900 57.900 58.126 -0.226 RESID 151 (D): CB 40.600 40.600 40.603 -0.003 RESID 151 (D): H 7.740 7.740 8.925 -1.185 RESID 152 (E): N 120.480 120.480 120.280 0.200 RESID 152 (E): HA 4.030 4.030 4.058 -0.028 RESID 152 (E): CA 58.700 58.700 59.128 -0.428 RESID 152 (E): CB 29.700 29.700 29.778 -0.078 RESID 152 (E): H 8.880 8.880 8.138 0.742 RESID 153 (F): N 124.990 124.990 121.432 3.558 RESID 153 (F): HA 4.000 4.000 4.615 -0.615 RESID 153 (F): CA 61.800 61.800 61.413 0.387 RESID 153 (F): CB 39.800 39.800 39.604 0.196 RESID 153 (F): H 9.280 9.280 8.689 0.591 RESID 154 (L): N 117.780 117.780 117.648 0.132 RESID 154 (L): HA 3.650 3.650 3.678 -0.028 RESID 154 (L): CA 58.200 58.200 57.845 0.355 RESID 154 (L): CB 41.400 41.400 40.939 0.461 RESID 154 (L): H 7.880 7.880 8.687 -0.807 RESID 155 (E): N 116.556 116.556 118.916 -2.360 RESID 155 (E): HA 4.050 4.050 3.963 0.087 RESID 155 (E): CA 58.900 58.900 58.832 0.068 RESID 155 (E): CB 29.500 29.500 28.678 0.822 RESID 155 (E): H 6.910 6.910 7.709 -0.799 RESID 156 (F): N 121.800 121.800 117.899 3.901 RESID 156 (F): HA 4.120 4.120 4.140 -0.020 RESID 156 (F): CA 58.600 58.600 61.008 -2.408 RESID 156 (F): CB 40.900 40.900 38.303 2.597 RESID 156 (F): H 8.610 8.610 7.447 1.163 RESID 157 (M): N 111.800 111.800 116.115 -4.315 RESID 157 (M): HA 4.360 4.360 4.367 -0.007 RESID 157 (M): CA 53.300 53.300 56.661 -3.361 RESID 157 (M): CB 32.500 32.500 33.494 -0.994 RESID 157 (M): H 7.490 7.490 7.363 0.127 RESID 158 (K): N 121.970 121.970 120.336 1.634 RESID 158 (K): HA 3.950 3.950 4.023 -0.073 RESID 158 (K): CA 59.300 59.300 58.889 0.411 RESID 158 (K): CB 32.400 32.400 32.828 -0.428 RESID 158 (K): H 7.110 7.110 8.141 -1.031 RESID 159 (D): N 116.800 116.800 120.113 -3.313 RESID 159 (D): HA 4.440 4.440 4.816 -0.376 RESID 159 (D): CA 54.900 54.900 54.036 0.864 RESID 159 (D): CB 40.400 40.400 40.480 -0.080 RESID 159 (D): H 8.470 8.470 7.662 0.808 RESID 160 (V): N 119.800 119.800 117.724 2.076 RESID 160 (V): HA 3.790 3.790 4.506 -0.716 RESID 160 (V): CA 63.300 63.300 61.153 2.147 RESID 160 (V): CB 32.100 32.100 33.954 -1.854 RESID 160 (V): H 7.270 7.270 7.586 -0.316 N HA C CA CB H RESID 92 (K): 1.554 0.250 ----- -2.162 0.586 -0.638 RESID 93 (S): 4.607 -0.310 ----- 1.060 -0.892 0.976 RESID 94 (E): -0.243 -0.063 ----- 0.412 -0.469 0.057 RESID 95 (E): 0.151 -0.226 ----- 0.494 0.533 -0.402 RESID 96 (E): -0.779 0.168 ----- -0.101 0.787 0.184 RESID 97 (L): 0.727 -0.041 ----- 0.982 0.175 0.794 RESID 98 (S): 0.489 0.339 ----- 0.433 0.630 0.297 RESID 99 (D): -1.206 0.278 ----- 1.160 0.510 -0.279 RESID 100 (L): -1.010 -0.067 ----- 0.960 -0.439 0.779 RESID 101 (F): -0.020 1.429 ----- 0.850 0.430 0.082 RESID 102 (R): -3.142 0.085 ----- -0.322 0.267 -1.044 RESID 103 (M): -2.239 0.270 ----- -2.427 1.542 0.147 RESID 104 (F): -1.425 -0.002 ----- 0.163 2.462 0.129 RESID 105 (D): -1.588 -0.351 ----- -0.400 -0.710 -0.897 RESID 106 (K): -2.183 0.006 -63.894 -0.320 0.446 -0.605 RESID 107 (N): -0.826 -0.040 ----- -1.083 -1.773 0.040 RESID 108 (A): 1.414 -0.054 ----- 0.166 0.437 0.260 RESID 109 (D): -0.077 0.103 ----- -0.329 -0.241 0.422 RESID 110 (G): 5.538 ----- ----- -0.208 ----- 1.469 RESID 111 (Y): -2.789 -0.503 ----- -0.494 1.130 -0.504 RESID 112 (I): 2.785 0.222 ----- -0.013 -0.370 0.516 RESID 113 (D): 2.528 -0.101 ----- -0.283 -1.852 -0.029 RESID 114 (L): -2.810 -0.114 ----- 0.584 0.643 -0.106 RESID 115 (D): -0.520 0.046 ----- -0.034 -0.203 -1.099 RESID 116 (E): 1.400 0.673 ----- -0.850 -0.213 0.913 RESID 117 (L): -0.142 -0.066 ----- 0.945 -0.205 0.143 RESID 118 (K): -1.181 -0.086 ----- 1.505 0.201 0.464 RESID 119 (I): 0.197 0.170 ----- -0.428 0.467 0.146 RESID 120 (M): 1.055 -0.614 ----- -1.891 -0.470 0.337 RESID 121 (L): -1.854 -0.196 ----- 1.336 1.522 0.621 RESID 122 (Q): 0.249 0.110 ----- 0.195 -0.265 0.482 RESID 123 (A): 1.199 0.134 ----- -1.126 0.090 -0.232 RESID 124 (T): -1.587 -0.152 ----- 1.636 1.902 -0.072 RESID 125 (G): -1.968 ----- ----- 0.926 ----- 0.221 RESID 126 (E): -2.590 -0.078 ----- -0.915 0.912 -1.087 RESID 127 (T): 5.411 -0.182 ----- 1.810 -0.600 0.362 RESID 128 (I): 6.052 0.270 ----- -1.325 -1.948 0.206 RESID 129 (T): 4.046 0.385 ----- -1.279 2.062 1.501 RESID 130 (E): -1.282 -0.007 ----- 0.125 0.032 -0.080 RESID 131 (D): -1.207 -0.009 ----- -0.498 0.722 -0.802 RESID 132 (D): -0.383 -0.264 ----- 1.121 1.126 -0.044 RESID 133 (I): -3.741 -0.290 ----- 0.024 0.841 -0.210 RESID 134 (E): -3.129 -0.051 ----- -0.299 0.492 -0.643 RESID 135 (E): -4.027 0.135 ----- -0.258 -0.105 0.202 RESID 136 (L): -0.568 0.048 ----- -0.794 -0.426 -0.343 RESID 137 (M): -1.242 0.120 ----- -1.969 -1.839 -0.426 RESID 138 (K): -1.312 0.100 ----- -0.654 0.570 -0.301 RESID 139 (D): -0.227 -0.057 ----- 0.164 2.167 0.126 RESID 140 (G): -3.781 ----- ----- 1.655 ----- 0.474 RESID 141 (D): -3.034 -0.391 ----- -1.123 -0.575 -0.055 RESID 142 (K): 0.396 0.160 ----- -1.130 0.545 -0.554 RESID 143 (N): -1.379 -0.033 ----- -0.206 -1.531 0.195 RESID 144 (N): -1.920 0.008 ----- 0.919 -0.062 -0.061 RESID 145 (D): 2.204 0.088 ----- -0.803 0.125 -0.144 RESID 146 (G): 4.978 ----- ----- 0.445 ----- 2.402 RESID 147 (R): -4.312 0.271 ----- -0.591 1.019 -0.998 RESID 148 (I): 1.443 0.221 ----- 1.452 3.155 0.572 RESID 149 (D): -0.335 -0.034 ----- -2.548 -1.312 -0.416 RESID 150 (Y): -4.999 -0.502 ----- -0.099 -0.100 -0.512 RESID 151 (D): 0.023 -0.017 ----- -0.226 -0.003 -1.185 RESID 152 (E): 0.200 -0.028 ----- -0.428 -0.078 0.742 RESID 153 (F): 3.558 -0.615 ----- 0.387 0.196 0.591 RESID 154 (L): 0.132 -0.028 ----- 0.355 0.461 -0.807 RESID 155 (E): -2.360 0.087 ----- 0.068 0.822 -0.799 RESID 156 (F): 3.901 -0.020 ----- -2.408 2.597 1.163 RESID 157 (M): -4.315 -0.007 ----- -3.361 -0.994 0.127 RESID 158 (K): 1.634 -0.073 ----- 0.411 -0.428 -1.031 RESID 159 (D): -3.313 -0.376 ----- 0.864 -0.080 0.808 RESID 160 (V): 2.076 -0.716 ----- 2.147 -1.854 -0.316 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 70 Average Difference: 0.047 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 75 Average Difference: 0.036 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 63.894 ppm Count: 1 Average Difference: 63.894 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 70 Average Difference: 0.105 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 65 Average Difference: -0.193 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 70 Average Difference: 0.003 +/- 0.737 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 109.598 14.232 RESID 91 (G): CA 45.000 45.000 45.011 -0.011 RESID 91 (G): H 6.020 6.020 8.159 -2.139 RESID 92 (K): N 121.100 121.100 119.903 1.197 RESID 92 (K): HA 4.430 4.430 4.354 0.076 RESID 92 (K): CA 56.000 56.000 56.124 -0.124 RESID 92 (K): CB 33.800 33.800 32.730 1.070 RESID 92 (K): H 8.610 8.610 8.265 0.345 RESID 93 (S): N 117.190 117.190 117.245 -0.055 RESID 93 (S): HA 4.470 4.470 4.450 0.020 RESID 93 (S): CA 58.100 58.100 59.913 -1.813 RESID 93 (S): CB 65.000 65.000 64.127 0.872 RESID 93 (S): H 8.760 8.760 7.740 1.020 RESID 94 (E): N 122.350 122.350 125.283 -2.933 RESID 94 (E): HA 4.000 4.000 4.043 -0.043 RESID 94 (E): CA 60.000 60.000 60.408 -0.408 RESID 94 (E): CB 29.100 29.100 29.335 -0.235 RESID 94 (E): H 8.890 8.890 9.137 -0.247 RESID 95 (E): N 119.160 119.160 117.839 1.321 RESID 95 (E): HA 4.090 4.090 4.072 0.018 RESID 95 (E): CA 59.700 59.700 59.844 -0.144 RESID 95 (E): CB 29.200 29.200 28.956 0.244 RESID 95 (E): H 8.610 8.610 8.935 -0.325 RESID 96 (E): N 120.300 120.300 119.800 0.500 RESID 96 (E): HA 4.290 4.290 4.177 0.113 RESID 96 (E): CA 59.000 59.000 58.866 0.134 RESID 96 (E): CB 30.200 30.200 29.512 0.688 RESID 96 (E): H 7.930 7.930 7.680 0.250 RESID 97 (L): N 119.340 119.340 120.609 -1.269 RESID 97 (L): HA 4.270 4.270 4.245 0.025 RESID 97 (L): CA 58.500 58.500 58.131 0.369 RESID 97 (L): CB 41.900 41.900 41.781 0.119 RESID 97 (L): H 8.520 8.520 7.899 0.621 RESID 98 (S): N 115.800 115.800 115.803 -0.003 RESID 98 (S): HA 4.280 4.280 4.064 0.216 RESID 98 (S): CA 62.300 62.300 62.236 0.064 RESID 98 (S): CB 62.500 62.500 62.717 -0.217 RESID 98 (S): H 8.700 8.700 8.684 0.016 RESID 99 (D): N 121.600 121.600 123.027 -1.427 RESID 99 (D): HA 4.700 4.700 4.477 0.223 RESID 99 (D): CA 58.500 58.500 57.117 1.383 RESID 99 (D): CB 41.400 41.400 40.992 0.408 RESID 99 (D): H 7.510 7.510 7.720 -0.210 RESID 100 (L): N 117.900 117.900 119.742 -1.842 RESID 100 (L): HA 4.150 4.150 4.192 -0.042 RESID 100 (L): CA 58.300 58.300 57.750 0.550 RESID 100 (L): CB 41.600 41.600 42.047 -0.447 RESID 100 (L): H 8.170 8.170 8.172 -0.002 RESID 101 (F): N 120.490 120.490 120.094 0.396 RESID 101 (F): HA 4.270 4.270 2.683 1.587 RESID 101 (F): CA 62.200 62.200 61.518 0.682 RESID 101 (F): CB 39.200 39.200 38.776 0.424 RESID 101 (F): H 8.760 8.760 8.740 0.020 RESID 102 (R): N 115.520 115.520 117.225 -1.705 RESID 102 (R): HA 3.970 3.970 3.834 0.136 RESID 102 (R): CA 59.200 59.200 59.329 -0.129 RESID 102 (R): CB 30.400 30.400 30.069 0.331 RESID 102 (R): H 7.470 7.470 7.580 -0.110 RESID 103 (M): N 114.150 114.150 116.300 -2.150 RESID 103 (M): HA 4.370 4.370 4.080 0.290 RESID 103 (M): CA 55.900 55.900 58.473 -2.573 RESID 103 (M): CB 34.300 34.300 32.703 1.597 RESID 103 (M): H 7.590 7.590 7.310 0.280 RESID 104 (F): N 115.060 115.060 117.949 -2.889 RESID 104 (F): HA 4.290 4.290 4.228 0.062 RESID 104 (F): CA 59.400 59.400 60.574 -1.174 RESID 104 (F): CB 41.700 41.700 39.183 2.517 RESID 104 (F): H 7.380 7.380 7.707 -0.327 RESID 105 (D): N 116.710 116.710 117.574 -0.864 RESID 105 (D): HA 4.420 4.420 4.470 -0.050 RESID 105 (D): CA 52.400 52.400 54.408 -2.008 RESID 105 (D): CB 39.000 39.000 41.458 -2.458 RESID 105 (D): H 7.270 7.270 7.851 -0.581 RESID 106 (K): N 124.270 124.270 124.678 -0.408 RESID 106 (K): HA 4.030 4.030 4.230 -0.200 RESID 106 (K): C 113.428 113.428 177.439 -64.011 RESID 106 (K): CA 58.200 58.200 57.219 0.981 RESID 106 (K): CB 32.900 32.900 32.481 0.419 RESID 106 (K): H 7.510 7.510 8.602 -1.092 RESID 107 (N): N 113.600 113.600 116.641 -3.041 RESID 107 (N): HA 4.730 4.730 4.779 -0.049 RESID 107 (N): CA 51.700 51.700 53.428 -1.728 RESID 107 (N): CB 36.900 36.900 38.923 -2.023 RESID 107 (N): H 8.000 8.000 8.535 -0.535 RESID 108 (A): N 121.600 121.600 120.264 1.336 RESID 108 (A): HA 4.070 4.070 4.006 0.064 RESID 108 (A): CA 53.300 53.300 53.265 0.035 RESID 108 (A): CB 17.100 17.100 16.771 0.329 RESID 108 (A): H 7.810 7.810 7.901 -0.091 RESID 109 (D): N 118.480 118.480 116.939 1.541 RESID 109 (D): HA 4.700 4.700 4.677 0.023 RESID 109 (D): CA 53.200 53.200 53.068 0.133 RESID 109 (D): CB 41.000 41.000 40.969 0.031 RESID 109 (D): H 8.520 8.520 8.549 -0.029 RESID 110 (G): N 112.250 112.250 106.930 5.320 RESID 110 (G): CA 45.000 45.000 45.439 -0.439 RESID 110 (G): H 10.400 10.400 8.174 2.226 RESID 111 (Y): N 115.590 115.590 120.326 -4.736 RESID 111 (Y): HA 5.170 5.170 5.158 0.012 RESID 111 (Y): CA 56.100 56.100 57.525 -1.425 RESID 111 (Y): CB 43.100 43.100 40.997 2.103 RESID 111 (Y): H 8.000 8.000 8.663 -0.663 RESID 112 (I): N 125.560 125.560 124.606 0.954 RESID 112 (I): HA 4.760 4.760 4.406 0.354 RESID 112 (I): CA 60.600 60.600 61.488 -0.888 RESID 112 (I): CB 39.000 39.000 38.743 0.257 RESID 112 (I): H 9.830 9.830 9.415 0.415 RESID 113 (D): N 128.350 128.350 126.519 1.831 RESID 113 (D): HA 4.960 4.960 5.037 -0.077 RESID 113 (D): CA 52.000 52.000 52.338 -0.338 RESID 113 (D): CB 42.200 42.200 44.040 -1.840 RESID 113 (D): H 9.030 9.030 8.688 0.342 RESID 114 (L): N 118.300 118.300 120.711 -2.411 RESID 114 (L): HA 3.980 3.980 4.127 -0.147 RESID 114 (L): CA 58.800 58.800 58.020 0.780 RESID 114 (L): CB 42.600 42.600 41.759 0.841 RESID 114 (L): H 8.530 8.530 8.761 -0.231 RESID 115 (D): N 118.300 118.300 119.526 -1.226 RESID 115 (D): HA 4.370 4.370 4.288 0.082 RESID 115 (D): CA 58.000 58.000 57.822 0.178 RESID 115 (D): CB 40.640 40.640 40.852 -0.212 RESID 115 (D): H 7.920 7.920 9.093 -1.173 RESID 116 (E): N 121.400 121.400 120.147 1.253 RESID 116 (E): HA 4.630 4.630 3.986 0.644 RESID 116 (E): CA 58.500 58.500 59.139 -0.639 RESID 116 (E): CB 29.400 29.400 29.517 -0.117 RESID 116 (E): H 8.670 8.670 7.986 0.684 RESID 117 (L): N 121.200 121.200 121.182 0.018 RESID 117 (L): HA 3.990 3.990 4.074 -0.084 RESID 117 (L): CA 58.460 58.460 58.317 0.143 RESID 117 (L): CB 42.050 42.050 42.136 -0.086 RESID 117 (L): H 8.670 8.670 8.442 0.228 RESID 118 (K): N 118.800 118.800 120.020 -1.220 RESID 118 (K): HA 3.820 3.820 4.002 -0.182 RESID 118 (K): CA 61.300 61.300 59.428 1.872 RESID 118 (K): CB 32.500 32.500 31.961 0.539 RESID 118 (K): H 8.610 8.610 8.340 0.270 RESID 119 (I): N 119.400 119.400 121.242 -1.842 RESID 119 (I): HA 3.810 3.810 3.633 0.177 RESID 119 (I): CA 65.100 65.100 65.574 -0.474 RESID 119 (I): CB 38.200 38.200 37.700 0.500 RESID 119 (I): H 8.180 8.180 8.685 -0.505 RESID 120 (M): N 119.340 119.340 119.012 0.328 RESID 120 (M): HA 3.360 3.360 4.032 -0.672 RESID 120 (M): CA 57.100 57.100 59.053 -1.953 RESID 120 (M): CB 31.600 31.600 32.245 -0.645 RESID 120 (M): H 7.500 7.500 7.425 0.075 RESID 121 (L): N 117.920 117.920 118.921 -1.001 RESID 121 (L): HA 4.030 4.030 3.918 0.112 RESID 121 (L): CA 57.600 57.600 57.383 0.217 RESID 121 (L): CB 41.700 41.700 41.297 0.403 RESID 121 (L): H 8.520 8.520 7.453 1.067 RESID 122 (Q): N 120.780 120.780 120.093 0.687 RESID 122 (Q): HA 4.110 4.110 4.017 0.093 RESID 122 (Q): CA 58.800 58.800 58.983 -0.183 RESID 122 (Q): CB 28.000 28.000 28.222 -0.222 RESID 122 (Q): H 8.810 8.810 8.933 -0.123 RESID 123 (A): N 121.220 121.220 120.323 0.897 RESID 123 (A): HA 4.300 4.300 4.106 0.194 RESID 123 (A): CA 53.600 53.600 54.655 -1.055 RESID 123 (A): CB 18.500 18.500 18.349 0.151 RESID 123 (A): H 7.580 7.580 7.889 -0.309 RESID 124 (T): N 106.720 106.720 107.990 -1.270 RESID 124 (T): HA 4.050 4.050 4.146 -0.096 RESID 124 (T): CA 64.200 64.200 63.198 1.002 RESID 124 (T): CB 71.300 71.300 69.578 1.722 RESID 124 (T): H 7.490 7.490 7.680 -0.190 RESID 125 (G): N 108.350 108.350 109.638 -1.288 RESID 125 (G): CA 45.600 45.600 44.618 0.981 RESID 125 (G): H 7.680 7.680 7.627 0.053 RESID 126 (E): N 120.100 120.100 122.271 -2.171 RESID 126 (E): HA 4.280 4.280 4.314 -0.034 RESID 126 (E): CA 55.200 55.200 56.450 -1.250 RESID 126 (E): CB 31.000 31.000 29.745 1.255 RESID 126 (E): H 7.500 7.500 8.567 -1.067 RESID 127 (T): N 119.830 119.830 115.088 4.742 RESID 127 (T): HA 4.170 4.170 4.264 -0.095 RESID 127 (T): CA 63.700 63.700 61.663 2.037 RESID 127 (T): CB 68.800 68.800 69.579 -0.779 RESID 127 (T): H 8.650 8.650 8.319 0.331 RESID 128 (I): N 128.630 128.630 122.075 6.555 RESID 128 (I): HA 4.640 4.640 4.340 0.300 RESID 128 (I): CA 57.700 57.700 59.046 -1.346 RESID 128 (I): CB 38.200 38.200 39.138 -0.938 RESID 128 (I): H 8.370 8.370 8.387 -0.017 RESID 129 (T): N 119.830 119.830 116.276 3.554 RESID 129 (T): HA 4.750 4.750 4.252 0.498 RESID 129 (T): CA 59.700 59.700 61.128 -1.428 RESID 129 (T): CB 72.300 72.300 69.877 2.423 RESID 129 (T): H 9.680 9.680 8.081 1.599 RESID 130 (E): N 119.760 119.760 123.066 -3.306 RESID 130 (E): HA 4.030 4.030 3.917 0.113 RESID 130 (E): CA 59.800 59.800 61.009 -1.209 RESID 130 (E): CB 29.100 29.100 29.146 -0.046 RESID 130 (E): H 8.920 8.920 8.981 -0.061 RESID 131 (D): N 117.750 117.750 117.060 0.690 RESID 131 (D): HA 4.380 4.380 4.284 0.096 RESID 131 (D): CA 57.300 57.300 57.587 -0.287 RESID 131 (D): CB 40.800 40.800 39.786 1.014 RESID 131 (D): H 7.830 7.830 8.755 -0.925 RESID 132 (D): N 119.880 119.880 120.811 -0.931 RESID 132 (D): HA 4.220 4.220 4.408 -0.188 RESID 132 (D): CA 58.200 58.200 57.011 1.190 RESID 132 (D): CB 42.100 42.100 41.181 0.919 RESID 132 (D): H 7.570 7.570 7.609 -0.039 RESID 133 (I): N 116.580 116.580 120.718 -4.138 RESID 133 (I): HA 3.340 3.340 3.666 -0.326 RESID 133 (I): CA 65.500 65.500 65.245 0.256 RESID 133 (I): CB 38.700 38.700 37.903 0.797 RESID 133 (I): H 7.180 7.180 7.794 -0.614 RESID 134 (E): N 117.740 117.740 120.807 -3.067 RESID 134 (E): HA 3.890 3.890 3.890 0.000 RESID 134 (E): CA 59.600 59.600 60.213 -0.613 RESID 134 (E): CB 30.100 30.100 29.589 0.511 RESID 134 (E): H 8.150 8.150 8.841 -0.691 RESID 135 (E): N 116.300 116.300 120.379 -4.079 RESID 135 (E): HA 4.220 4.220 4.098 0.122 RESID 135 (E): CA 58.900 58.900 59.221 -0.321 RESID 135 (E): CB 29.300 29.300 29.455 -0.155 RESID 135 (E): H 8.430 8.430 8.426 0.004 RESID 136 (L): N 120.700 120.700 120.015 0.685 RESID 136 (L): HA 4.260 4.260 4.102 0.158 RESID 136 (L): CA 57.400 57.400 58.042 -0.642 RESID 136 (L): CB 41.700 41.700 42.160 -0.460 RESID 136 (L): H 8.100 8.100 8.229 -0.129 RESID 137 (M): N 117.930 117.930 116.513 1.417 RESID 137 (M): HA 4.290 4.290 4.346 -0.056 RESID 137 (M): CA 57.700 57.700 59.187 -1.486 RESID 137 (M): CB 30.600 30.600 33.315 -2.715 RESID 137 (M): H 8.180 8.180 8.319 -0.139 RESID 138 (K): N 117.370 117.370 117.913 -0.543 RESID 138 (K): HA 4.070 4.070 4.047 0.023 RESID 138 (K): CA 59.000 59.000 58.666 0.334 RESID 138 (K): CB 32.600 32.600 31.912 0.688 RESID 138 (K): H 8.060 8.060 8.535 -0.475 RESID 139 (D): N 117.330 117.330 119.859 -2.529 RESID 139 (D): HA 4.380 4.380 4.353 0.027 RESID 139 (D): CA 56.700 56.700 56.455 0.245 RESID 139 (D): CB 43.200 43.200 40.983 2.217 RESID 139 (D): H 7.650 7.650 7.970 -0.320 RESID 140 (G): N 101.850 101.850 103.512 -1.662 RESID 140 (G): CA 46.200 46.200 43.620 2.580 RESID 140 (G): H 7.850 7.850 7.178 0.672 RESID 141 (D): N 120.420 120.420 122.255 -1.835 RESID 141 (D): HA 4.570 4.570 5.031 -0.461 RESID 141 (D): CA 53.200 53.200 52.833 0.367 RESID 141 (D): CB 39.500 39.500 41.479 -1.979 RESID 141 (D): H 8.500 8.500 7.842 0.658 RESID 142 (K): N 125.890 125.890 127.125 -1.235 RESID 142 (K): HA 4.150 4.150 4.048 0.102 RESID 142 (K): CA 57.900 57.900 57.954 -0.054 RESID 142 (K): CB 33.000 33.000 32.478 0.522 RESID 142 (K): H 7.740 7.740 8.137 -0.397 RESID 143 (N): N 113.610 113.610 122.350 -8.740 RESID 143 (N): HA 4.800 4.800 4.292 0.508 RESID 143 (N): CA 51.700 51.700 53.650 -1.950 RESID 143 (N): CB 37.200 37.200 37.686 -0.486 RESID 143 (N): H 8.120 8.120 8.966 -0.846 RESID 144 (N): N 115.900 115.900 113.291 2.609 RESID 144 (N): HA 4.500 4.500 4.490 0.010 RESID 144 (N): CA 55.100 55.100 54.356 0.744 RESID 144 (N): CB 37.800 37.800 38.126 -0.326 RESID 144 (N): H 7.720 7.720 8.110 -0.390 RESID 145 (D): N 118.570 118.570 116.620 1.950 RESID 145 (D): HA 4.710 4.710 4.462 0.248 RESID 145 (D): CA 53.000 53.000 55.002 -2.002 RESID 145 (D): CB 41.000 41.000 41.340 -0.340 RESID 145 (D): H 8.680 8.680 8.087 0.593 RESID 146 (G): N 112.940 112.940 108.009 4.931 RESID 146 (G): CA 45.700 45.700 44.886 0.814 RESID 146 (G): H 10.320 10.320 8.951 1.369 RESID 147 (R): N 115.440 115.440 121.363 -5.923 RESID 147 (R): HA 4.910 4.910 4.790 0.120 RESID 147 (R): CA 54.000 54.000 54.874 -0.874 RESID 147 (R): CB 34.400 34.400 33.723 0.677 RESID 147 (R): H 7.690 7.690 8.074 -0.384 RESID 148 (I): N 126.090 126.090 122.389 3.701 RESID 148 (I): HA 5.050 5.050 4.912 0.138 RESID 148 (I): CA 60.600 60.600 60.546 0.054 RESID 148 (I): CB 40.000 40.000 39.958 0.042 RESID 148 (I): H 9.430 9.430 9.064 0.366 RESID 149 (D): N 129.170 129.170 128.157 1.013 RESID 149 (D): HA 5.160 5.160 4.871 0.289 RESID 149 (D): CA 52.500 52.500 53.002 -0.502 RESID 149 (D): CB 41.900 41.900 43.264 -1.365 RESID 149 (D): H 9.390 9.390 8.966 0.424 RESID 150 (Y): N 118.600 118.600 122.554 -3.954 RESID 150 (Y): HA 3.380 3.380 3.493 -0.113 RESID 150 (Y): CA 62.200 62.200 61.160 1.040 RESID 150 (Y): CB 38.200 38.200 38.021 0.179 RESID 150 (Y): H 8.420 8.420 8.449 -0.029 RESID 151 (D): N 118.060 118.060 118.149 -0.089 RESID 151 (D): HA 4.080 4.080 4.086 -0.006 RESID 151 (D): CA 57.900 57.900 58.443 -0.542 RESID 151 (D): CB 40.600 40.600 40.496 0.104 RESID 151 (D): H 7.740 7.740 8.443 -0.703 RESID 152 (E): N 120.480 120.480 119.795 0.685 RESID 152 (E): HA 4.030 4.030 4.055 -0.025 RESID 152 (E): CA 58.700 58.700 59.075 -0.375 RESID 152 (E): CB 29.700 29.700 29.681 0.019 RESID 152 (E): H 8.880 8.880 7.466 1.414 RESID 153 (F): N 124.990 124.990 121.441 3.549 RESID 153 (F): HA 4.000 4.000 4.217 -0.217 RESID 153 (F): CA 61.800 61.800 61.682 0.118 RESID 153 (F): CB 39.800 39.800 39.262 0.538 RESID 153 (F): H 9.280 9.280 8.625 0.655 RESID 154 (L): N 117.780 117.780 118.436 -0.656 RESID 154 (L): HA 3.650 3.650 3.614 0.036 RESID 154 (L): CA 58.200 58.200 57.995 0.205 RESID 154 (L): CB 41.400 41.400 41.105 0.296 RESID 154 (L): H 7.880 7.880 8.480 -0.600 RESID 155 (E): N 116.556 116.556 119.405 -2.849 RESID 155 (E): HA 4.050 4.050 3.915 0.135 RESID 155 (E): CA 58.900 58.900 59.464 -0.564 RESID 155 (E): CB 29.500 29.500 29.315 0.185 RESID 155 (E): H 6.910 6.910 7.583 -0.673 RESID 156 (F): N 121.800 121.800 119.180 2.620 RESID 156 (F): HA 4.120 4.120 4.174 -0.054 RESID 156 (F): CA 58.600 58.600 61.305 -2.705 RESID 156 (F): CB 40.900 40.900 38.572 2.328 RESID 156 (F): H 8.610 8.610 7.643 0.967 RESID 157 (M): N 111.800 111.800 116.638 -4.838 RESID 157 (M): HA 4.360 4.360 4.108 0.252 RESID 157 (M): CA 53.300 53.300 58.560 -5.261 RESID 157 (M): CB 32.500 32.500 32.524 -0.024 RESID 157 (M): H 7.490 7.490 7.605 -0.115 RESID 158 (K): N 121.970 121.970 120.339 1.631 RESID 158 (K): HA 3.950 3.950 4.026 -0.076 RESID 158 (K): CA 59.300 59.300 58.962 0.338 RESID 158 (K): CB 32.400 32.400 32.238 0.162 RESID 158 (K): H 7.110 7.110 8.216 -1.106 RESID 159 (D): N 116.800 116.800 117.557 -0.757 RESID 159 (D): HA 4.440 4.440 4.758 -0.318 RESID 159 (D): CA 54.900 54.900 54.735 0.165 RESID 159 (D): CB 40.400 40.400 41.210 -0.810 RESID 159 (D): H 8.470 8.470 8.039 0.431 RESID 160 (V): N 119.800 119.800 115.644 4.156 RESID 160 (V): HA 3.790 3.790 4.486 -0.696 RESID 160 (V): CA 63.300 63.300 59.895 3.405 RESID 160 (V): CB 32.100 32.100 34.177 -2.077 RESID 160 (V): H 7.270 7.270 7.400 -0.130 N HA C CA CB H RESID 92 (K): 1.197 0.076 ----- -0.124 1.070 0.345 RESID 93 (S): -0.055 0.020 ----- -1.813 0.872 1.020 RESID 94 (E): -2.933 -0.043 ----- -0.408 -0.235 -0.247 RESID 95 (E): 1.321 0.018 ----- -0.144 0.244 -0.325 RESID 96 (E): 0.500 0.113 ----- 0.134 0.688 0.250 RESID 97 (L): -1.269 0.025 ----- 0.369 0.119 0.621 RESID 98 (S): -0.003 0.216 ----- 0.064 -0.217 0.016 RESID 99 (D): -1.427 0.223 ----- 1.383 0.408 -0.210 RESID 100 (L): -1.842 -0.042 ----- 0.550 -0.447 -0.002 RESID 101 (F): 0.396 1.587 ----- 0.682 0.424 0.020 RESID 102 (R): -1.705 0.136 ----- -0.129 0.331 -0.110 RESID 103 (M): -2.150 0.290 ----- -2.573 1.597 0.280 RESID 104 (F): -2.889 0.062 ----- -1.174 2.517 -0.327 RESID 105 (D): -0.864 -0.050 ----- -2.008 -2.458 -0.581 RESID 106 (K): -0.408 -0.200 -64.011 0.981 0.419 -1.092 RESID 107 (N): -3.041 -0.049 ----- -1.728 -2.023 -0.535 RESID 108 (A): 1.336 0.064 ----- 0.035 0.329 -0.091 RESID 109 (D): 1.541 0.023 ----- 0.133 0.031 -0.029 RESID 110 (G): 5.320 ----- ----- -0.439 ----- 2.226 RESID 111 (Y): -4.736 0.012 ----- -1.425 2.103 -0.663 RESID 112 (I): 0.954 0.354 ----- -0.888 0.257 0.415 RESID 113 (D): 1.831 -0.077 ----- -0.338 -1.840 0.342 RESID 114 (L): -2.411 -0.147 ----- 0.780 0.841 -0.231 RESID 115 (D): -1.226 0.082 ----- 0.178 -0.212 -1.173 RESID 116 (E): 1.253 0.644 ----- -0.639 -0.117 0.684 RESID 117 (L): 0.018 -0.084 ----- 0.143 -0.086 0.228 RESID 118 (K): -1.220 -0.182 ----- 1.872 0.539 0.270 RESID 119 (I): -1.842 0.177 ----- -0.474 0.500 -0.505 RESID 120 (M): 0.328 -0.672 ----- -1.953 -0.645 0.075 RESID 121 (L): -1.001 0.112 ----- 0.217 0.403 1.067 RESID 122 (Q): 0.687 0.093 ----- -0.183 -0.222 -0.123 RESID 123 (A): 0.897 0.194 ----- -1.055 0.151 -0.309 RESID 124 (T): -1.270 -0.096 ----- 1.002 1.722 -0.190 RESID 125 (G): -1.288 ----- ----- 0.981 ----- 0.053 RESID 126 (E): -2.171 -0.034 ----- -1.250 1.255 -1.067 RESID 127 (T): 4.742 -0.095 ----- 2.037 -0.779 0.331 RESID 128 (I): 6.555 0.300 ----- -1.346 -0.938 -0.017 RESID 129 (T): 3.554 0.498 ----- -1.428 2.423 1.599 RESID 130 (E): -3.306 0.113 ----- -1.209 -0.046 -0.061 RESID 131 (D): 0.690 0.096 ----- -0.287 1.014 -0.925 RESID 132 (D): -0.931 -0.188 ----- 1.190 0.919 -0.039 RESID 133 (I): -4.138 -0.326 ----- 0.256 0.797 -0.614 RESID 134 (E): -3.067 0.000 ----- -0.613 0.511 -0.691 RESID 135 (E): -4.079 0.122 ----- -0.321 -0.155 0.004 RESID 136 (L): 0.685 0.158 ----- -0.642 -0.460 -0.129 RESID 137 (M): 1.417 -0.056 ----- -1.486 -2.715 -0.139 RESID 138 (K): -0.543 0.023 ----- 0.334 0.688 -0.475 RESID 139 (D): -2.529 0.027 ----- 0.245 2.217 -0.320 RESID 140 (G): -1.662 ----- ----- 2.580 ----- 0.672 RESID 141 (D): -1.835 -0.461 ----- 0.367 -1.979 0.658 RESID 142 (K): -1.235 0.102 ----- -0.054 0.522 -0.397 RESID 143 (N): -8.740 0.508 ----- -1.950 -0.486 -0.846 RESID 144 (N): 2.609 0.010 ----- 0.744 -0.326 -0.390 RESID 145 (D): 1.950 0.248 ----- -2.002 -0.340 0.593 RESID 146 (G): 4.931 ----- ----- 0.814 ----- 1.369 RESID 147 (R): -5.923 0.120 ----- -0.874 0.677 -0.384 RESID 148 (I): 3.701 0.138 ----- 0.054 0.042 0.366 RESID 149 (D): 1.013 0.289 ----- -0.502 -1.365 0.424 RESID 150 (Y): -3.954 -0.113 ----- 1.040 0.179 -0.029 RESID 151 (D): -0.089 -0.006 ----- -0.542 0.104 -0.703 RESID 152 (E): 0.685 -0.025 ----- -0.375 0.019 1.414 RESID 153 (F): 3.549 -0.217 ----- 0.118 0.538 0.655 RESID 154 (L): -0.656 0.036 ----- 0.205 0.296 -0.600 RESID 155 (E): -2.849 0.135 ----- -0.564 0.185 -0.673 RESID 156 (F): 2.620 -0.054 ----- -2.705 2.328 0.967 RESID 157 (M): -4.838 0.252 ----- -5.261 -0.024 -0.115 RESID 158 (K): 1.631 -0.076 ----- 0.338 0.162 -1.106 RESID 159 (D): -0.757 -0.318 ----- 0.165 -0.810 0.431 RESID 160 (V): 4.156 -0.696 ----- 3.405 -2.077 -0.130 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 70 Average Difference: 0.151 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 75 Average Difference: -0.009 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 64.011 ppm Count: 1 Average Difference: 64.011 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 70 Average Difference: 0.250 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 65 Average Difference: -0.145 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 70 Average Difference: 0.019 +/- 0.704 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 114.473 9.357 RESID 91 (G): CA 45.000 45.000 46.385 -1.385 RESID 91 (G): H 6.020 6.020 8.674 -2.654 RESID 92 (K): N 121.100 121.100 124.691 -3.591 RESID 92 (K): HA 4.430 4.430 4.547 -0.117 RESID 92 (K): CA 56.000 56.000 56.199 -0.199 RESID 92 (K): CB 33.800 33.800 33.603 0.196 RESID 92 (K): H 8.610 8.610 8.373 0.237 RESID 93 (S): N 117.190 117.190 118.021 -0.831 RESID 93 (S): HA 4.470 4.470 4.742 -0.272 RESID 93 (S): CA 58.100 58.100 56.681 1.419 RESID 93 (S): CB 65.000 65.000 65.993 -0.993 RESID 93 (S): H 8.760 8.760 9.519 -0.759 RESID 94 (E): N 122.350 122.350 124.332 -1.982 RESID 94 (E): HA 4.000 4.000 3.947 0.053 RESID 94 (E): CA 60.000 60.000 59.644 0.356 RESID 94 (E): CB 29.100 29.100 28.790 0.310 RESID 94 (E): H 8.890 8.890 9.042 -0.152 RESID 95 (E): N 119.160 119.160 122.160 -3.000 RESID 95 (E): HA 4.090 4.090 4.019 0.071 RESID 95 (E): CA 59.700 59.700 59.871 -0.171 RESID 95 (E): CB 29.200 29.200 29.135 0.065 RESID 95 (E): H 8.610 8.610 8.614 -0.004 RESID 96 (E): N 120.300 120.300 118.865 1.435 RESID 96 (E): HA 4.290 4.290 4.133 0.157 RESID 96 (E): CA 59.000 59.000 59.111 -0.111 RESID 96 (E): CB 30.200 30.200 29.543 0.657 RESID 96 (E): H 7.930 7.930 8.020 -0.090 RESID 97 (L): N 119.340 119.340 120.177 -0.837 RESID 97 (L): HA 4.270 4.270 4.250 0.020 RESID 97 (L): CA 58.500 58.500 57.748 0.752 RESID 97 (L): CB 41.900 41.900 41.960 -0.060 RESID 97 (L): H 8.520 8.520 7.483 1.037 RESID 98 (S): N 115.800 115.800 115.617 0.183 RESID 98 (S): HA 4.280 4.280 4.399 -0.119 RESID 98 (S): CA 62.300 62.300 63.060 -0.760 RESID 98 (S): CB 62.500 62.500 62.894 -0.394 RESID 98 (S): H 8.700 8.700 8.875 -0.175 RESID 99 (D): N 121.600 121.600 122.461 -0.861 RESID 99 (D): HA 4.700 4.700 4.419 0.281 RESID 99 (D): CA 58.500 58.500 57.580 0.920 RESID 99 (D): CB 41.400 41.400 41.027 0.373 RESID 99 (D): H 7.510 7.510 8.249 -0.739 RESID 100 (L): N 117.900 117.900 119.125 -1.225 RESID 100 (L): HA 4.150 4.150 4.080 0.070 RESID 100 (L): CA 58.300 58.300 57.766 0.534 RESID 100 (L): CB 41.600 41.600 42.011 -0.411 RESID 100 (L): H 8.170 8.170 7.569 0.601 RESID 101 (F): N 120.490 120.490 119.912 0.578 RESID 101 (F): HA 4.270 4.270 2.939 1.331 RESID 101 (F): CA 62.200 62.200 61.059 1.141 RESID 101 (F): CB 39.200 39.200 38.603 0.597 RESID 101 (F): H 8.760 8.760 8.016 0.744 RESID 102 (R): N 115.520 115.520 117.940 -2.420 RESID 102 (R): HA 3.970 3.970 3.797 0.173 RESID 102 (R): CA 59.200 59.200 57.761 1.439 RESID 102 (R): CB 30.400 30.400 29.233 1.167 RESID 102 (R): H 7.470 7.470 8.505 -1.035 RESID 103 (M): N 114.150 114.150 116.941 -2.791 RESID 103 (M): HA 4.370 4.370 4.012 0.358 RESID 103 (M): CA 55.900 55.900 58.271 -2.371 RESID 103 (M): CB 34.300 34.300 32.583 1.718 RESID 103 (M): H 7.590 7.590 7.331 0.259 RESID 104 (F): N 115.060 115.060 115.984 -0.924 RESID 104 (F): HA 4.290 4.290 4.207 0.083 RESID 104 (F): CA 59.400 59.400 59.443 -0.043 RESID 104 (F): CB 41.700 41.700 39.108 2.591 RESID 104 (F): H 7.380 7.380 7.027 0.353 RESID 105 (D): N 116.710 116.710 118.438 -1.728 RESID 105 (D): HA 4.420 4.420 4.812 -0.392 RESID 105 (D): CA 52.400 52.400 52.536 -0.136 RESID 105 (D): CB 39.000 39.000 39.574 -0.574 RESID 105 (D): H 7.270 7.270 7.869 -0.599 RESID 106 (K): N 124.270 124.270 127.801 -3.531 RESID 106 (K): HA 4.030 4.030 4.025 0.005 RESID 106 (K): C 113.428 113.428 177.496 -64.068 RESID 106 (K): CA 58.200 58.200 58.248 -0.048 RESID 106 (K): CB 32.900 32.900 32.485 0.415 RESID 106 (K): H 7.510 7.510 8.095 -0.585 RESID 107 (N): N 113.600 113.600 114.715 -1.115 RESID 107 (N): HA 4.730 4.730 4.713 0.017 RESID 107 (N): CA 51.700 51.700 52.926 -1.226 RESID 107 (N): CB 36.900 36.900 38.689 -1.789 RESID 107 (N): H 8.000 8.000 8.469 -0.469 RESID 108 (A): N 121.600 121.600 119.431 2.169 RESID 108 (A): HA 4.070 4.070 4.040 0.030 RESID 108 (A): CA 53.300 53.300 53.466 -0.166 RESID 108 (A): CB 17.100 17.100 17.093 0.007 RESID 108 (A): H 7.810 7.810 7.381 0.429 RESID 109 (D): N 118.480 118.480 117.467 1.013 RESID 109 (D): HA 4.700 4.700 4.455 0.245 RESID 109 (D): CA 53.200 53.200 54.650 -1.450 RESID 109 (D): CB 41.000 41.000 41.348 -0.348 RESID 109 (D): H 8.520 8.520 7.989 0.531 RESID 110 (G): N 112.250 112.250 105.139 7.111 RESID 110 (G): CA 45.000 45.000 44.766 0.234 RESID 110 (G): H 10.400 10.400 8.518 1.882 RESID 111 (Y): N 115.590 115.590 119.453 -3.863 RESID 111 (Y): HA 5.170 5.170 5.381 -0.211 RESID 111 (Y): CA 56.100 56.100 56.996 -0.896 RESID 111 (Y): CB 43.100 43.100 41.164 1.936 RESID 111 (Y): H 8.000 8.000 8.622 -0.622 RESID 112 (I): N 125.560 125.560 124.309 1.251 RESID 112 (I): HA 4.760 4.760 4.291 0.469 RESID 112 (I): CA 60.600 60.600 61.795 -1.195 RESID 112 (I): CB 39.000 39.000 38.092 0.908 RESID 112 (I): H 9.830 9.830 9.499 0.331 RESID 113 (D): N 128.350 128.350 127.639 0.711 RESID 113 (D): HA 4.960 4.960 5.113 -0.153 RESID 113 (D): CA 52.000 52.000 53.218 -1.218 RESID 113 (D): CB 42.200 42.200 43.791 -1.591 RESID 113 (D): H 9.030 9.030 9.243 -0.213 RESID 114 (L): N 118.300 118.300 121.295 -2.995 RESID 114 (L): HA 3.980 3.980 3.984 -0.004 RESID 114 (L): CA 58.800 58.800 58.984 -0.184 RESID 114 (L): CB 42.600 42.600 41.523 1.077 RESID 114 (L): H 8.530 8.530 8.673 -0.143 RESID 115 (D): N 118.300 118.300 119.138 -0.838 RESID 115 (D): HA 4.370 4.370 4.309 0.061 RESID 115 (D): CA 58.000 58.000 58.227 -0.227 RESID 115 (D): CB 40.640 40.640 39.959 0.681 RESID 115 (D): H 7.920 7.920 8.773 -0.853 RESID 116 (E): N 121.400 121.400 119.695 1.705 RESID 116 (E): HA 4.630 4.630 4.006 0.624 RESID 116 (E): CA 58.500 58.500 59.494 -0.994 RESID 116 (E): CB 29.400 29.400 29.403 -0.003 RESID 116 (E): H 8.670 8.670 8.295 0.375 RESID 117 (L): N 121.200 121.200 121.445 -0.245 RESID 117 (L): HA 3.990 3.990 4.148 -0.158 RESID 117 (L): CA 58.460 58.460 58.101 0.359 RESID 117 (L): CB 42.050 42.050 42.133 -0.083 RESID 117 (L): H 8.670 8.670 8.245 0.425 RESID 118 (K): N 118.800 118.800 120.093 -1.293 RESID 118 (K): HA 3.820 3.820 3.920 -0.100 RESID 118 (K): CA 61.300 61.300 60.185 1.115 RESID 118 (K): CB 32.500 32.500 32.321 0.179 RESID 118 (K): H 8.610 8.610 8.199 0.411 RESID 119 (I): N 119.400 119.400 119.892 -0.492 RESID 119 (I): HA 3.810 3.810 3.640 0.170 RESID 119 (I): CA 65.100 65.100 65.581 -0.481 RESID 119 (I): CB 38.200 38.200 37.941 0.259 RESID 119 (I): H 8.180 8.180 8.489 -0.309 RESID 120 (M): N 119.340 119.340 119.667 -0.327 RESID 120 (M): HA 3.360 3.360 4.042 -0.682 RESID 120 (M): CA 57.100 57.100 59.210 -2.110 RESID 120 (M): CB 31.600 31.600 32.754 -1.154 RESID 120 (M): H 7.500 7.500 7.583 -0.083 RESID 121 (L): N 117.920 117.920 121.411 -3.491 RESID 121 (L): HA 4.030 4.030 4.198 -0.168 RESID 121 (L): CA 57.600 57.600 57.560 0.039 RESID 121 (L): CB 41.700 41.700 40.823 0.877 RESID 121 (L): H 8.520 8.520 8.790 -0.270 RESID 122 (Q): N 120.780 120.780 118.631 2.149 RESID 122 (Q): HA 4.110 4.110 4.130 -0.020 RESID 122 (Q): CA 58.800 58.800 58.836 -0.036 RESID 122 (Q): CB 28.000 28.000 28.557 -0.557 RESID 122 (Q): H 8.810 8.810 8.795 0.015 RESID 123 (A): N 121.220 121.220 119.228 1.992 RESID 123 (A): HA 4.300 4.300 4.194 0.106 RESID 123 (A): CA 53.600 53.600 54.240 -0.640 RESID 123 (A): CB 18.500 18.500 18.725 -0.225 RESID 123 (A): H 7.580 7.580 7.543 0.037 RESID 124 (T): N 106.720 106.720 108.758 -2.038 RESID 124 (T): HA 4.050 4.050 4.383 -0.333 RESID 124 (T): CA 64.200 64.200 62.840 1.360 RESID 124 (T): CB 71.300 71.300 70.449 0.851 RESID 124 (T): H 7.490 7.490 7.618 -0.128 RESID 125 (G): N 108.350 108.350 109.388 -1.038 RESID 125 (G): CA 45.600 45.600 44.050 1.550 RESID 125 (G): H 7.680 7.680 8.513 -0.833 RESID 126 (E): N 120.100 120.100 117.619 2.481 RESID 126 (E): HA 4.280 4.280 3.860 0.420 RESID 126 (E): CA 55.200 55.200 59.136 -3.936 RESID 126 (E): CB 31.000 31.000 27.747 3.253 RESID 126 (E): H 7.500 7.500 8.211 -0.711 RESID 127 (T): N 119.830 119.830 117.458 2.372 RESID 127 (T): HA 4.170 4.170 4.581 -0.411 RESID 127 (T): CA 63.700 63.700 61.862 1.838 RESID 127 (T): CB 68.800 68.800 70.246 -1.446 RESID 127 (T): H 8.650 8.650 8.280 0.370 RESID 128 (I): N 128.630 128.630 125.952 2.678 RESID 128 (I): HA 4.640 4.640 4.436 0.204 RESID 128 (I): CA 57.700 57.700 58.873 -1.173 RESID 128 (I): CB 38.200 38.200 39.716 -1.516 RESID 128 (I): H 8.370 8.370 8.302 0.068 RESID 129 (T): N 119.830 119.830 117.121 2.709 RESID 129 (T): HA 4.750 4.750 4.494 0.256 RESID 129 (T): CA 59.700 59.700 60.041 -0.341 RESID 129 (T): CB 72.300 72.300 70.514 1.786 RESID 129 (T): H 9.680 9.680 8.155 1.525 RESID 130 (E): N 119.760 119.760 120.918 -1.158 RESID 130 (E): HA 4.030 4.030 4.020 0.010 RESID 130 (E): CA 59.800 59.800 59.984 -0.184 RESID 130 (E): CB 29.100 29.100 29.030 0.070 RESID 130 (E): H 8.920 8.920 8.924 -0.004 RESID 131 (D): N 117.750 117.750 116.889 0.861 RESID 131 (D): HA 4.380 4.380 4.615 -0.235 RESID 131 (D): CA 57.300 57.300 57.441 -0.141 RESID 131 (D): CB 40.800 40.800 39.949 0.851 RESID 131 (D): H 7.830 7.830 8.784 -0.954 RESID 132 (D): N 119.880 119.880 120.999 -1.119 RESID 132 (D): HA 4.220 4.220 4.436 -0.216 RESID 132 (D): CA 58.200 58.200 56.980 1.220 RESID 132 (D): CB 42.100 42.100 40.901 1.199 RESID 132 (D): H 7.570 7.570 7.653 -0.083 RESID 133 (I): N 116.580 116.580 120.132 -3.552 RESID 133 (I): HA 3.340 3.340 3.654 -0.314 RESID 133 (I): CA 65.500 65.500 65.389 0.111 RESID 133 (I): CB 38.700 38.700 37.934 0.766 RESID 133 (I): H 7.180 7.180 7.374 -0.194 RESID 134 (E): N 117.740 117.740 120.824 -3.084 RESID 134 (E): HA 3.890 3.890 3.913 -0.023 RESID 134 (E): CA 59.600 59.600 59.937 -0.337 RESID 134 (E): CB 30.100 30.100 29.617 0.483 RESID 134 (E): H 8.150 8.150 8.641 -0.491 RESID 135 (E): N 116.300 116.300 118.991 -2.691 RESID 135 (E): HA 4.220 4.220 4.114 0.106 RESID 135 (E): CA 58.900 58.900 59.464 -0.564 RESID 135 (E): CB 29.300 29.300 29.460 -0.160 RESID 135 (E): H 8.430 8.430 8.744 -0.314 RESID 136 (L): N 120.700 120.700 121.582 -0.882 RESID 136 (L): HA 4.260 4.260 4.174 0.086 RESID 136 (L): CA 57.400 57.400 58.041 -0.641 RESID 136 (L): CB 41.700 41.700 42.152 -0.452 RESID 136 (L): H 8.100 8.100 7.778 0.322 RESID 137 (M): N 117.930 117.930 115.964 1.966 RESID 137 (M): HA 4.290 4.290 4.413 -0.123 RESID 137 (M): CA 57.700 57.700 58.663 -0.963 RESID 137 (M): CB 30.600 30.600 32.569 -1.969 RESID 137 (M): H 8.180 8.180 8.194 -0.014 RESID 138 (K): N 117.370 117.370 119.398 -2.028 RESID 138 (K): HA 4.070 4.070 4.077 -0.007 RESID 138 (K): CA 59.000 59.000 59.228 -0.228 RESID 138 (K): CB 32.600 32.600 31.785 0.815 RESID 138 (K): H 8.060 8.060 8.572 -0.512 RESID 139 (D): N 117.330 117.330 119.354 -2.024 RESID 139 (D): HA 4.380 4.380 4.367 0.013 RESID 139 (D): CA 56.700 56.700 56.485 0.215 RESID 139 (D): CB 43.200 43.200 40.373 2.827 RESID 139 (D): H 7.650 7.650 7.953 -0.303 RESID 140 (G): N 101.850 101.850 103.629 -1.779 RESID 140 (G): CA 46.200 46.200 43.727 2.473 RESID 140 (G): H 7.850 7.850 7.421 0.429 RESID 141 (D): N 120.420 120.420 121.369 -0.949 RESID 141 (D): HA 4.570 4.570 4.825 -0.255 RESID 141 (D): CA 53.200 53.200 52.792 0.408 RESID 141 (D): CB 39.500 39.500 40.167 -0.667 RESID 141 (D): H 8.500 8.500 7.390 1.110 RESID 142 (K): N 125.890 125.890 119.974 5.916 RESID 142 (K): HA 4.150 4.150 3.932 0.218 RESID 142 (K): CA 57.900 57.900 58.941 -1.041 RESID 142 (K): CB 33.000 33.000 32.582 0.418 RESID 142 (K): H 7.740 7.740 7.694 0.046 RESID 143 (N): N 113.610 113.610 118.225 -4.615 RESID 143 (N): HA 4.800 4.800 4.707 0.093 RESID 143 (N): CA 51.700 51.700 52.429 -0.729 RESID 143 (N): CB 37.200 37.200 38.669 -1.469 RESID 143 (N): H 8.120 8.120 7.908 0.212 RESID 144 (N): N 115.900 115.900 125.255 -9.355 RESID 144 (N): HA 4.500 4.500 4.749 -0.249 RESID 144 (N): CA 55.100 55.100 54.062 1.038 RESID 144 (N): CB 37.800 37.800 38.226 -0.426 RESID 144 (N): H 7.720 7.720 8.463 -0.743 RESID 145 (D): N 118.570 118.570 123.361 -4.791 RESID 145 (D): HA 4.710 4.710 4.701 0.009 RESID 145 (D): CA 53.000 53.000 53.376 -0.376 RESID 145 (D): CB 41.000 41.000 41.685 -0.685 RESID 145 (D): H 8.680 8.680 8.463 0.217 RESID 146 (G): N 112.940 112.940 110.057 2.883 RESID 146 (G): CA 45.700 45.700 45.476 0.224 RESID 146 (G): H 10.320 10.320 8.159 2.161 RESID 147 (R): N 115.440 115.440 116.062 -0.622 RESID 147 (R): HA 4.910 4.910 4.730 0.180 RESID 147 (R): CA 54.000 54.000 54.206 -0.206 RESID 147 (R): CB 34.400 34.400 32.370 2.030 RESID 147 (R): H 7.690 7.690 8.321 -0.631 RESID 148 (I): N 126.090 126.090 121.514 4.576 RESID 148 (I): HA 5.050 5.050 4.863 0.187 RESID 148 (I): CA 60.600 60.600 59.169 1.431 RESID 148 (I): CB 40.000 40.000 37.128 2.872 RESID 148 (I): H 9.430 9.430 8.326 1.104 RESID 149 (D): N 129.170 129.170 129.209 -0.039 RESID 149 (D): HA 5.160 5.160 5.247 -0.087 RESID 149 (D): CA 52.500 52.500 53.563 -1.063 RESID 149 (D): CB 41.900 41.900 43.829 -1.929 RESID 149 (D): H 9.390 9.390 9.628 -0.238 RESID 150 (Y): N 118.600 118.600 123.302 -4.702 RESID 150 (Y): HA 3.380 3.380 2.574 0.806 RESID 150 (Y): CA 62.200 62.200 61.603 0.597 RESID 150 (Y): CB 38.200 38.200 38.101 0.099 RESID 150 (Y): H 8.420 8.420 8.156 0.264 RESID 151 (D): N 118.060 118.060 117.707 0.353 RESID 151 (D): HA 4.080 4.080 4.115 -0.035 RESID 151 (D): CA 57.900 57.900 57.553 0.347 RESID 151 (D): CB 40.600 40.600 40.411 0.189 RESID 151 (D): H 7.740 7.740 8.811 -1.071 RESID 152 (E): N 120.480 120.480 119.836 0.644 RESID 152 (E): HA 4.030 4.030 4.027 0.003 RESID 152 (E): CA 58.700 58.700 59.005 -0.305 RESID 152 (E): CB 29.700 29.700 29.772 -0.072 RESID 152 (E): H 8.880 8.880 7.858 1.022 RESID 153 (F): N 124.990 124.990 121.130 3.860 RESID 153 (F): HA 4.000 4.000 4.422 -0.422 RESID 153 (F): CA 61.800 61.800 61.611 0.188 RESID 153 (F): CB 39.800 39.800 39.359 0.441 RESID 153 (F): H 9.280 9.280 8.425 0.855 RESID 154 (L): N 117.780 117.780 117.752 0.028 RESID 154 (L): HA 3.650 3.650 3.768 -0.118 RESID 154 (L): CA 58.200 58.200 57.962 0.238 RESID 154 (L): CB 41.400 41.400 41.104 0.296 RESID 154 (L): H 7.880 7.880 8.044 -0.164 RESID 155 (E): N 116.556 116.556 119.935 -3.379 RESID 155 (E): HA 4.050 4.050 3.911 0.139 RESID 155 (E): CA 58.900 58.900 59.484 -0.584 RESID 155 (E): CB 29.500 29.500 28.926 0.574 RESID 155 (E): H 6.910 6.910 7.611 -0.701 RESID 156 (F): N 121.800 121.800 117.518 4.282 RESID 156 (F): HA 4.120 4.120 4.068 0.052 RESID 156 (F): CA 58.600 58.600 60.950 -2.350 RESID 156 (F): CB 40.900 40.900 38.692 2.208 RESID 156 (F): H 8.610 8.610 7.749 0.861 RESID 157 (M): N 111.800 111.800 116.186 -4.386 RESID 157 (M): HA 4.360 4.360 4.438 -0.078 RESID 157 (M): CA 53.300 53.300 57.262 -3.962 RESID 157 (M): CB 32.500 32.500 33.608 -1.108 RESID 157 (M): H 7.490 7.490 7.509 -0.019 RESID 158 (K): N 121.970 121.970 120.589 1.381 RESID 158 (K): HA 3.950 3.950 4.032 -0.082 RESID 158 (K): CA 59.300 59.300 59.440 -0.140 RESID 158 (K): CB 32.400 32.400 32.541 -0.141 RESID 158 (K): H 7.110 7.110 8.524 -1.414 RESID 159 (D): N 116.800 116.800 118.935 -2.135 RESID 159 (D): HA 4.440 4.440 4.619 -0.179 RESID 159 (D): CA 54.900 54.900 54.616 0.284 RESID 159 (D): CB 40.400 40.400 40.467 -0.067 RESID 159 (D): H 8.470 8.470 7.811 0.659 RESID 160 (V): N 119.800 119.800 115.091 4.709 RESID 160 (V): HA 3.790 3.790 3.906 -0.116 RESID 160 (V): CA 63.300 63.300 64.085 -0.785 RESID 160 (V): CB 32.100 32.100 31.859 0.241 RESID 160 (V): H 7.270 7.270 7.370 -0.100 N HA C CA CB H RESID 92 (K): -3.591 -0.117 ----- -0.199 0.196 0.237 RESID 93 (S): -0.831 -0.272 ----- 1.419 -0.993 -0.759 RESID 94 (E): -1.982 0.053 ----- 0.356 0.310 -0.152 RESID 95 (E): -3.000 0.071 ----- -0.171 0.065 -0.004 RESID 96 (E): 1.435 0.157 ----- -0.111 0.657 -0.090 RESID 97 (L): -0.837 0.020 ----- 0.752 -0.060 1.037 RESID 98 (S): 0.183 -0.119 ----- -0.760 -0.394 -0.175 RESID 99 (D): -0.861 0.281 ----- 0.920 0.373 -0.739 RESID 100 (L): -1.225 0.070 ----- 0.534 -0.411 0.601 RESID 101 (F): 0.578 1.331 ----- 1.141 0.597 0.744 RESID 102 (R): -2.420 0.173 ----- 1.439 1.167 -1.035 RESID 103 (M): -2.791 0.358 ----- -2.371 1.718 0.259 RESID 104 (F): -0.924 0.083 ----- -0.043 2.591 0.353 RESID 105 (D): -1.728 -0.392 ----- -0.136 -0.574 -0.599 RESID 106 (K): -3.531 0.005 -64.068 -0.048 0.415 -0.585 RESID 107 (N): -1.115 0.017 ----- -1.226 -1.789 -0.469 RESID 108 (A): 2.169 0.030 ----- -0.166 0.007 0.429 RESID 109 (D): 1.013 0.245 ----- -1.450 -0.348 0.531 RESID 110 (G): 7.111 ----- ----- 0.234 ----- 1.882 RESID 111 (Y): -3.863 -0.211 ----- -0.896 1.936 -0.622 RESID 112 (I): 1.251 0.469 ----- -1.195 0.908 0.331 RESID 113 (D): 0.711 -0.153 ----- -1.218 -1.591 -0.213 RESID 114 (L): -2.995 -0.004 ----- -0.184 1.077 -0.143 RESID 115 (D): -0.838 0.061 ----- -0.227 0.681 -0.853 RESID 116 (E): 1.705 0.624 ----- -0.994 -0.003 0.375 RESID 117 (L): -0.245 -0.158 ----- 0.359 -0.083 0.425 RESID 118 (K): -1.293 -0.100 ----- 1.115 0.179 0.411 RESID 119 (I): -0.492 0.170 ----- -0.481 0.259 -0.309 RESID 120 (M): -0.327 -0.682 ----- -2.110 -1.154 -0.083 RESID 121 (L): -3.491 -0.168 ----- 0.039 0.877 -0.270 RESID 122 (Q): 2.149 -0.020 ----- -0.036 -0.557 0.015 RESID 123 (A): 1.992 0.106 ----- -0.640 -0.225 0.037 RESID 124 (T): -2.038 -0.333 ----- 1.360 0.851 -0.128 RESID 125 (G): -1.038 ----- ----- 1.550 ----- -0.833 RESID 126 (E): 2.481 0.420 ----- -3.936 3.253 -0.711 RESID 127 (T): 2.372 -0.411 ----- 1.838 -1.446 0.370 RESID 128 (I): 2.678 0.204 ----- -1.173 -1.516 0.068 RESID 129 (T): 2.709 0.256 ----- -0.341 1.786 1.525 RESID 130 (E): -1.158 0.010 ----- -0.184 0.070 -0.004 RESID 131 (D): 0.861 -0.235 ----- -0.141 0.851 -0.954 RESID 132 (D): -1.119 -0.216 ----- 1.220 1.199 -0.083 RESID 133 (I): -3.552 -0.314 ----- 0.111 0.766 -0.194 RESID 134 (E): -3.084 -0.023 ----- -0.337 0.483 -0.491 RESID 135 (E): -2.691 0.106 ----- -0.564 -0.160 -0.314 RESID 136 (L): -0.882 0.086 ----- -0.641 -0.452 0.322 RESID 137 (M): 1.966 -0.123 ----- -0.963 -1.969 -0.014 RESID 138 (K): -2.028 -0.007 ----- -0.228 0.815 -0.512 RESID 139 (D): -2.024 0.013 ----- 0.215 2.827 -0.303 RESID 140 (G): -1.779 ----- ----- 2.473 ----- 0.429 RESID 141 (D): -0.949 -0.255 ----- 0.408 -0.667 1.110 RESID 142 (K): 5.916 0.218 ----- -1.041 0.418 0.046 RESID 143 (N): -4.615 0.093 ----- -0.729 -1.469 0.212 RESID 144 (N): -9.355 -0.249 ----- 1.038 -0.426 -0.743 RESID 145 (D): -4.791 0.009 ----- -0.376 -0.685 0.217 RESID 146 (G): 2.883 ----- ----- 0.224 ----- 2.161 RESID 147 (R): -0.622 0.180 ----- -0.206 2.030 -0.631 RESID 148 (I): 4.576 0.187 ----- 1.431 2.872 1.104 RESID 149 (D): -0.039 -0.087 ----- -1.063 -1.929 -0.238 RESID 150 (Y): -4.702 0.806 ----- 0.597 0.099 0.264 RESID 151 (D): 0.353 -0.035 ----- 0.347 0.189 -1.071 RESID 152 (E): 0.644 0.003 ----- -0.305 -0.072 1.022 RESID 153 (F): 3.860 -0.422 ----- 0.188 0.441 0.855 RESID 154 (L): 0.028 -0.118 ----- 0.238 0.296 -0.164 RESID 155 (E): -3.379 0.139 ----- -0.584 0.574 -0.701 RESID 156 (F): 4.282 0.052 ----- -2.350 2.208 0.861 RESID 157 (M): -4.386 -0.078 ----- -3.962 -1.108 -0.019 RESID 158 (K): 1.381 -0.082 ----- -0.140 -0.141 -1.414 RESID 159 (D): -2.135 -0.179 ----- 0.284 -0.067 0.659 RESID 160 (V): 4.709 -0.116 ----- -0.785 0.241 -0.100 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 70 Average Difference: 0.334 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 75 Average Difference: 0.013 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 64.068 ppm Count: 1 Average Difference: 64.068 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 70 Average Difference: 0.204 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 65 Average Difference: -0.246 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 70 Average Difference: 0.007 +/- 0.751 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 110.586 13.244 RESID 91 (G): CA 45.000 45.000 44.742 0.258 RESID 91 (G): H 6.020 6.020 8.302 -2.282 RESID 92 (K): N 121.100 121.100 120.028 1.072 RESID 92 (K): HA 4.430 4.430 4.254 0.176 RESID 92 (K): CA 56.000 56.000 56.602 -0.602 RESID 92 (K): CB 33.800 33.800 31.500 2.300 RESID 92 (K): H 8.610 8.610 8.413 0.197 RESID 93 (S): N 117.190 117.190 116.787 0.403 RESID 93 (S): HA 4.470 4.470 4.670 -0.200 RESID 93 (S): CA 58.100 58.100 56.766 1.334 RESID 93 (S): CB 65.000 65.000 66.193 -1.193 RESID 93 (S): H 8.760 8.760 8.176 0.584 RESID 94 (E): N 122.350 122.350 124.408 -2.058 RESID 94 (E): HA 4.000 4.000 3.985 0.015 RESID 94 (E): CA 60.000 60.000 59.704 0.296 RESID 94 (E): CB 29.100 29.100 29.523 -0.423 RESID 94 (E): H 8.890 8.890 9.003 -0.113 RESID 95 (E): N 119.160 119.160 120.810 -1.650 RESID 95 (E): HA 4.090 4.090 3.971 0.119 RESID 95 (E): CA 59.700 59.700 59.671 0.029 RESID 95 (E): CB 29.200 29.200 29.400 -0.200 RESID 95 (E): H 8.610 8.610 8.713 -0.103 RESID 96 (E): N 120.300 120.300 118.237 2.063 RESID 96 (E): HA 4.290 4.290 4.182 0.108 RESID 96 (E): CA 59.000 59.000 59.237 -0.237 RESID 96 (E): CB 30.200 30.200 29.597 0.603 RESID 96 (E): H 7.930 7.930 7.685 0.245 RESID 97 (L): N 119.340 119.340 119.730 -0.390 RESID 97 (L): HA 4.270 4.270 4.215 0.055 RESID 97 (L): CA 58.500 58.500 58.469 0.031 RESID 97 (L): CB 41.900 41.900 41.921 -0.021 RESID 97 (L): H 8.520 8.520 7.439 1.081 RESID 98 (S): N 115.800 115.800 115.269 0.531 RESID 98 (S): HA 4.280 4.280 4.325 -0.045 RESID 98 (S): CA 62.300 62.300 62.614 -0.314 RESID 98 (S): CB 62.500 62.500 62.531 -0.031 RESID 98 (S): H 8.700 8.700 9.058 -0.358 RESID 99 (D): N 121.600 121.600 123.388 -1.788 RESID 99 (D): HA 4.700 4.700 4.472 0.228 RESID 99 (D): CA 58.500 58.500 57.198 1.302 RESID 99 (D): CB 41.400 41.400 41.033 0.367 RESID 99 (D): H 7.510 7.510 7.538 -0.028 RESID 100 (L): N 117.900 117.900 119.490 -1.590 RESID 100 (L): HA 4.150 4.150 4.171 -0.021 RESID 100 (L): CA 58.300 58.300 57.681 0.619 RESID 100 (L): CB 41.600 41.600 41.980 -0.380 RESID 100 (L): H 8.170 8.170 7.575 0.595 RESID 101 (F): N 120.490 120.490 119.529 0.961 RESID 101 (F): HA 4.270 4.270 2.763 1.507 RESID 101 (F): CA 62.200 62.200 61.151 1.049 RESID 101 (F): CB 39.200 39.200 38.560 0.640 RESID 101 (F): H 8.760 8.760 7.965 0.795 RESID 102 (R): N 115.520 115.520 119.070 -3.550 RESID 102 (R): HA 3.970 3.970 3.723 0.247 RESID 102 (R): CA 59.200 59.200 59.620 -0.420 RESID 102 (R): CB 30.400 30.400 30.171 0.229 RESID 102 (R): H 7.470 7.470 7.598 -0.128 RESID 103 (M): N 114.150 114.150 117.533 -3.383 RESID 103 (M): HA 4.370 4.370 4.078 0.292 RESID 103 (M): CA 55.900 55.900 59.344 -3.444 RESID 103 (M): CB 34.300 34.300 32.551 1.749 RESID 103 (M): H 7.590 7.590 7.590 0.000 RESID 104 (F): N 115.060 115.060 119.393 -4.333 RESID 104 (F): HA 4.290 4.290 4.410 -0.120 RESID 104 (F): CA 59.400 59.400 60.227 -0.827 RESID 104 (F): CB 41.700 41.700 38.998 2.702 RESID 104 (F): H 7.380 7.380 8.311 -0.931 RESID 105 (D): N 116.710 116.710 117.957 -1.247 RESID 105 (D): HA 4.420 4.420 4.725 -0.305 RESID 105 (D): CA 52.400 52.400 54.232 -1.832 RESID 105 (D): CB 39.000 39.000 41.320 -2.320 RESID 105 (D): H 7.270 7.270 7.811 -0.541 RESID 106 (K): N 124.270 124.270 125.231 -0.961 RESID 106 (K): HA 4.030 4.030 4.284 -0.254 RESID 106 (K): C 113.428 113.428 177.377 -63.949 RESID 106 (K): CA 58.200 58.200 57.259 0.941 RESID 106 (K): CB 32.900 32.900 33.250 -0.350 RESID 106 (K): H 7.510 7.510 8.799 -1.289 RESID 107 (N): N 113.600 113.600 117.496 -3.896 RESID 107 (N): HA 4.730 4.730 4.677 0.053 RESID 107 (N): CA 51.700 51.700 52.856 -1.156 RESID 107 (N): CB 36.900 36.900 38.451 -1.551 RESID 107 (N): H 8.000 8.000 7.935 0.065 RESID 108 (A): N 121.600 121.600 118.782 2.818 RESID 108 (A): HA 4.070 4.070 4.019 0.051 RESID 108 (A): CA 53.300 53.300 53.429 -0.129 RESID 108 (A): CB 17.100 17.100 16.826 0.274 RESID 108 (A): H 7.810 7.810 8.031 -0.221 RESID 109 (D): N 118.480 118.480 117.583 0.897 RESID 109 (D): HA 4.700 4.700 4.587 0.113 RESID 109 (D): CA 53.200 53.200 53.602 -0.402 RESID 109 (D): CB 41.000 41.000 40.949 0.051 RESID 109 (D): H 8.520 8.520 8.251 0.269 RESID 110 (G): N 112.250 112.250 106.868 5.382 RESID 110 (G): CA 45.000 45.000 45.531 -0.531 RESID 110 (G): H 10.400 10.400 8.748 1.652 RESID 111 (Y): N 115.590 115.590 118.237 -2.647 RESID 111 (Y): HA 5.170 5.170 5.480 -0.310 RESID 111 (Y): CA 56.100 56.100 57.197 -1.097 RESID 111 (Y): CB 43.100 43.100 42.478 0.622 RESID 111 (Y): H 8.000 8.000 8.561 -0.561 RESID 112 (I): N 125.560 125.560 122.133 3.427 RESID 112 (I): HA 4.760 4.760 4.666 0.094 RESID 112 (I): CA 60.600 60.600 60.475 0.125 RESID 112 (I): CB 39.000 39.000 39.733 -0.733 RESID 112 (I): H 9.830 9.830 9.079 0.751 RESID 113 (D): N 128.350 128.350 125.616 2.734 RESID 113 (D): HA 4.960 4.960 4.993 -0.033 RESID 113 (D): CA 52.000 52.000 52.399 -0.399 RESID 113 (D): CB 42.200 42.200 44.117 -1.917 RESID 113 (D): H 9.030 9.030 8.693 0.337 RESID 114 (L): N 118.300 118.300 123.806 -5.506 RESID 114 (L): HA 3.980 3.980 4.123 -0.143 RESID 114 (L): CA 58.800 58.800 58.115 0.685 RESID 114 (L): CB 42.600 42.600 42.444 0.155 RESID 114 (L): H 8.530 8.530 8.819 -0.289 RESID 115 (D): N 118.300 118.300 118.121 0.179 RESID 115 (D): HA 4.370 4.370 4.336 0.034 RESID 115 (D): CA 58.000 58.000 57.499 0.501 RESID 115 (D): CB 40.640 40.640 40.176 0.464 RESID 115 (D): H 7.920 7.920 8.489 -0.569 RESID 116 (E): N 121.400 121.400 119.964 1.436 RESID 116 (E): HA 4.630 4.630 3.988 0.642 RESID 116 (E): CA 58.500 58.500 59.159 -0.659 RESID 116 (E): CB 29.400 29.400 29.455 -0.055 RESID 116 (E): H 8.670 8.670 7.902 0.768 RESID 117 (L): N 121.200 121.200 120.828 0.372 RESID 117 (L): HA 3.990 3.990 4.003 -0.013 RESID 117 (L): CA 58.460 58.460 57.759 0.701 RESID 117 (L): CB 42.050 42.050 42.078 -0.028 RESID 117 (L): H 8.670 8.670 8.161 0.509 RESID 118 (K): N 118.800 118.800 119.676 -0.876 RESID 118 (K): HA 3.820 3.820 3.891 -0.071 RESID 118 (K): CA 61.300 61.300 59.971 1.329 RESID 118 (K): CB 32.500 32.500 32.099 0.401 RESID 118 (K): H 8.610 8.610 7.608 1.002 RESID 119 (I): N 119.400 119.400 119.208 0.192 RESID 119 (I): HA 3.810 3.810 3.943 -0.133 RESID 119 (I): CA 65.100 65.100 64.922 0.178 RESID 119 (I): CB 38.200 38.200 37.729 0.471 RESID 119 (I): H 8.180 8.180 7.625 0.555 RESID 120 (M): N 119.340 119.340 118.174 1.166 RESID 120 (M): HA 3.360 3.360 4.019 -0.659 RESID 120 (M): CA 57.100 57.100 59.119 -2.019 RESID 120 (M): CB 31.600 31.600 32.162 -0.562 RESID 120 (M): H 7.500 7.500 7.301 0.199 RESID 121 (L): N 117.920 117.920 120.829 -2.909 RESID 121 (L): HA 4.030 4.030 4.059 -0.028 RESID 121 (L): CA 57.600 57.600 57.895 -0.295 RESID 121 (L): CB 41.700 41.700 40.513 1.187 RESID 121 (L): H 8.520 8.520 7.785 0.735 RESID 122 (Q): N 120.780 120.780 117.951 2.829 RESID 122 (Q): HA 4.110 4.110 4.017 0.093 RESID 122 (Q): CA 58.800 58.800 58.505 0.295 RESID 122 (Q): CB 28.000 28.000 28.057 -0.057 RESID 122 (Q): H 8.810 8.810 8.674 0.136 RESID 123 (A): N 121.220 121.220 121.961 -0.741 RESID 123 (A): HA 4.300 4.300 4.142 0.158 RESID 123 (A): CA 53.600 53.600 54.356 -0.756 RESID 123 (A): CB 18.500 18.500 18.276 0.224 RESID 123 (A): H 7.580 7.580 7.669 -0.089 RESID 124 (T): N 106.720 106.720 112.688 -5.968 RESID 124 (T): HA 4.050 4.050 4.088 -0.038 RESID 124 (T): CA 64.200 64.200 64.779 -0.579 RESID 124 (T): CB 71.300 71.300 69.117 2.183 RESID 124 (T): H 7.490 7.490 7.681 -0.192 RESID 125 (G): N 108.350 108.350 109.088 -0.738 RESID 125 (G): CA 45.600 45.600 44.896 0.704 RESID 125 (G): H 7.680 7.680 7.816 -0.137 RESID 126 (E): N 120.100 120.100 120.821 -0.721 RESID 126 (E): HA 4.280 4.280 4.468 -0.188 RESID 126 (E): CA 55.200 55.200 55.453 -0.253 RESID 126 (E): CB 31.000 31.000 31.256 -0.256 RESID 126 (E): H 7.500 7.500 7.683 -0.183 RESID 127 (T): N 119.830 119.830 119.464 0.366 RESID 127 (T): HA 4.170 4.170 4.326 -0.156 RESID 127 (T): CA 63.700 63.700 62.678 1.022 RESID 127 (T): CB 68.800 68.800 69.100 -0.300 RESID 127 (T): H 8.650 8.650 8.407 0.243 RESID 128 (I): N 128.630 128.630 126.965 1.665 RESID 128 (I): HA 4.640 4.640 4.279 0.361 RESID 128 (I): CA 57.700 57.700 58.829 -1.129 RESID 128 (I): CB 38.200 38.200 39.534 -1.334 RESID 128 (I): H 8.370 8.370 8.487 -0.117 RESID 129 (T): N 119.830 119.830 121.336 -1.506 RESID 129 (T): HA 4.750 4.750 4.498 0.252 RESID 129 (T): CA 59.700 59.700 61.565 -1.865 RESID 129 (T): CB 72.300 72.300 70.261 2.039 RESID 129 (T): H 9.680 9.680 8.941 0.739 RESID 130 (E): N 119.760 119.760 123.830 -4.070 RESID 130 (E): HA 4.030 4.030 3.984 0.046 RESID 130 (E): CA 59.800 59.800 60.684 -0.884 RESID 130 (E): CB 29.100 29.100 29.009 0.091 RESID 130 (E): H 8.920 8.920 9.020 -0.100 RESID 131 (D): N 117.750 117.750 118.269 -0.519 RESID 131 (D): HA 4.380 4.380 4.396 -0.016 RESID 131 (D): CA 57.300 57.300 58.153 -0.853 RESID 131 (D): CB 40.800 40.800 39.918 0.882 RESID 131 (D): H 7.830 7.830 8.757 -0.927 RESID 132 (D): N 119.880 119.880 121.022 -1.142 RESID 132 (D): HA 4.220 4.220 4.442 -0.222 RESID 132 (D): CA 58.200 58.200 57.224 0.976 RESID 132 (D): CB 42.100 42.100 40.250 1.850 RESID 132 (D): H 7.570 7.570 7.498 0.072 RESID 133 (I): N 116.580 116.580 120.347 -3.767 RESID 133 (I): HA 3.340 3.340 3.685 -0.345 RESID 133 (I): CA 65.500 65.500 65.463 0.037 RESID 133 (I): CB 38.700 38.700 37.905 0.795 RESID 133 (I): H 7.180 7.180 7.975 -0.795 RESID 134 (E): N 117.740 117.740 120.940 -3.200 RESID 134 (E): HA 3.890 3.890 3.947 -0.057 RESID 134 (E): CA 59.600 59.600 59.853 -0.253 RESID 134 (E): CB 30.100 30.100 29.695 0.406 RESID 134 (E): H 8.150 8.150 8.517 -0.367 RESID 135 (E): N 116.300 116.300 119.178 -2.878 RESID 135 (E): HA 4.220 4.220 4.123 0.097 RESID 135 (E): CA 58.900 58.900 58.761 0.139 RESID 135 (E): CB 29.300 29.300 29.364 -0.064 RESID 135 (E): H 8.430 8.430 8.677 -0.247 RESID 136 (L): N 120.700 120.700 122.133 -1.433 RESID 136 (L): HA 4.260 4.260 4.281 -0.021 RESID 136 (L): CA 57.400 57.400 57.718 -0.318 RESID 136 (L): CB 41.700 41.700 42.050 -0.350 RESID 136 (L): H 8.100 8.100 7.926 0.174 RESID 137 (M): N 117.930 117.930 117.809 0.121 RESID 137 (M): HA 4.290 4.290 4.184 0.106 RESID 137 (M): CA 57.700 57.700 59.803 -2.103 RESID 137 (M): CB 30.600 30.600 32.326 -1.726 RESID 137 (M): H 8.180 8.180 8.351 -0.171 RESID 138 (K): N 117.370 117.370 119.755 -2.385 RESID 138 (K): HA 4.070 4.070 3.987 0.083 RESID 138 (K): CA 59.000 59.000 59.750 -0.750 RESID 138 (K): CB 32.600 32.600 32.153 0.447 RESID 138 (K): H 8.060 8.060 8.080 -0.020 RESID 139 (D): N 117.330 117.330 117.627 -0.297 RESID 139 (D): HA 4.380 4.380 4.402 -0.022 RESID 139 (D): CA 56.700 56.700 56.359 0.341 RESID 139 (D): CB 43.200 43.200 40.595 2.605 RESID 139 (D): H 7.650 7.650 7.664 -0.014 RESID 140 (G): N 101.850 101.850 106.174 -4.324 RESID 140 (G): CA 46.200 46.200 45.143 1.057 RESID 140 (G): H 7.850 7.850 7.438 0.412 RESID 141 (D): N 120.420 120.420 123.912 -3.492 RESID 141 (D): HA 4.570 4.570 5.059 -0.489 RESID 141 (D): CA 53.200 53.200 52.756 0.444 RESID 141 (D): CB 39.500 39.500 39.519 -0.019 RESID 141 (D): H 8.500 8.500 8.634 -0.134 RESID 142 (K): N 125.890 125.890 123.222 2.668 RESID 142 (K): HA 4.150 4.150 4.027 0.123 RESID 142 (K): CA 57.900 57.900 58.685 -0.785 RESID 142 (K): CB 33.000 33.000 32.022 0.978 RESID 142 (K): H 7.740 7.740 8.521 -0.781 RESID 143 (N): N 113.610 113.610 117.049 -3.439 RESID 143 (N): HA 4.800 4.800 4.714 0.086 RESID 143 (N): CA 51.700 51.700 53.379 -1.679 RESID 143 (N): CB 37.200 37.200 38.880 -1.680 RESID 143 (N): H 8.120 8.120 7.865 0.255 RESID 144 (N): N 115.900 115.900 115.513 0.387 RESID 144 (N): HA 4.500 4.500 4.557 -0.057 RESID 144 (N): CA 55.100 55.100 54.053 1.047 RESID 144 (N): CB 37.800 37.800 36.928 0.872 RESID 144 (N): H 7.720 7.720 7.998 -0.278 RESID 145 (D): N 118.570 118.570 115.673 2.897 RESID 145 (D): HA 4.710 4.710 4.767 -0.057 RESID 145 (D): CA 53.000 53.000 53.284 -0.284 RESID 145 (D): CB 41.000 41.000 40.864 0.136 RESID 145 (D): H 8.680 8.680 8.185 0.495 RESID 146 (G): N 112.940 112.940 109.063 3.877 RESID 146 (G): CA 45.700 45.700 45.551 0.149 RESID 146 (G): H 10.320 10.320 8.972 1.348 RESID 147 (R): N 115.440 115.440 117.875 -2.435 RESID 147 (R): HA 4.910 4.910 4.760 0.150 RESID 147 (R): CA 54.000 54.000 54.230 -0.230 RESID 147 (R): CB 34.400 34.400 33.549 0.851 RESID 147 (R): H 7.690 7.690 8.190 -0.500 RESID 148 (I): N 126.090 126.090 120.574 5.516 RESID 148 (I): HA 5.050 5.050 4.645 0.405 RESID 148 (I): CA 60.600 60.600 60.739 -0.139 RESID 148 (I): CB 40.000 40.000 39.666 0.334 RESID 148 (I): H 9.430 9.430 8.273 1.157 RESID 149 (D): N 129.170 129.170 128.216 0.954 RESID 149 (D): HA 5.160 5.160 4.888 0.272 RESID 149 (D): CA 52.500 52.500 52.498 0.002 RESID 149 (D): CB 41.900 41.900 43.832 -1.932 RESID 149 (D): H 9.390 9.390 9.020 0.370 RESID 150 (Y): N 118.600 118.600 121.965 -3.365 RESID 150 (Y): HA 3.380 3.380 2.662 0.718 RESID 150 (Y): CA 62.200 62.200 60.836 1.364 RESID 150 (Y): CB 38.200 38.200 38.032 0.168 RESID 150 (Y): H 8.420 8.420 8.677 -0.257 RESID 151 (D): N 118.060 118.060 118.202 -0.142 RESID 151 (D): HA 4.080 4.080 3.932 0.148 RESID 151 (D): CA 57.900 57.900 57.443 0.457 RESID 151 (D): CB 40.600 40.600 40.339 0.261 RESID 151 (D): H 7.740 7.740 8.441 -0.701 RESID 152 (E): N 120.480 120.480 119.906 0.574 RESID 152 (E): HA 4.030 4.030 3.995 0.035 RESID 152 (E): CA 58.700 58.700 59.084 -0.384 RESID 152 (E): CB 29.700 29.700 29.661 0.039 RESID 152 (E): H 8.880 8.880 7.969 0.911 RESID 153 (F): N 124.990 124.990 122.071 2.919 RESID 153 (F): HA 4.000 4.000 4.543 -0.543 RESID 153 (F): CA 61.800 61.800 61.324 0.476 RESID 153 (F): CB 39.800 39.800 39.395 0.405 RESID 153 (F): H 9.280 9.280 8.620 0.660 RESID 154 (L): N 117.780 117.780 118.342 -0.562 RESID 154 (L): HA 3.650 3.650 3.808 -0.158 RESID 154 (L): CA 58.200 58.200 57.382 0.818 RESID 154 (L): CB 41.400 41.400 40.972 0.428 RESID 154 (L): H 7.880 7.880 8.113 -0.233 RESID 155 (E): N 116.556 116.556 118.908 -2.352 RESID 155 (E): HA 4.050 4.050 3.875 0.175 RESID 155 (E): CA 58.900 58.900 58.994 -0.094 RESID 155 (E): CB 29.500 29.500 28.722 0.778 RESID 155 (E): H 6.910 6.910 7.570 -0.660 RESID 156 (F): N 121.800 121.800 118.916 2.884 RESID 156 (F): HA 4.120 4.120 4.136 -0.016 RESID 156 (F): CA 58.600 58.600 61.480 -2.880 RESID 156 (F): CB 40.900 40.900 38.278 2.622 RESID 156 (F): H 8.610 8.610 7.538 1.072 RESID 157 (M): N 111.800 111.800 117.160 -5.360 RESID 157 (M): HA 4.360 4.360 4.122 0.238 RESID 157 (M): CA 53.300 53.300 58.156 -4.856 RESID 157 (M): CB 32.500 32.500 32.368 0.132 RESID 157 (M): H 7.490 7.490 7.537 -0.047 RESID 158 (K): N 121.970 121.970 118.386 3.584 RESID 158 (K): HA 3.950 3.950 4.017 -0.067 RESID 158 (K): CA 59.300 59.300 58.666 0.633 RESID 158 (K): CB 32.400 32.400 31.925 0.475 RESID 158 (K): H 7.110 7.110 7.485 -0.375 RESID 159 (D): N 116.800 116.800 121.717 -4.917 RESID 159 (D): HA 4.440 4.440 4.639 -0.199 RESID 159 (D): CA 54.900 54.900 54.796 0.104 RESID 159 (D): CB 40.400 40.400 38.861 1.539 RESID 159 (D): H 8.470 8.470 8.118 0.352 RESID 160 (V): N 119.800 119.800 115.905 3.895 RESID 160 (V): HA 3.790 3.790 3.981 -0.191 RESID 160 (V): CA 63.300 63.300 64.111 -0.811 RESID 160 (V): CB 32.100 32.100 32.405 -0.305 RESID 160 (V): H 7.270 7.270 7.648 -0.378 N HA C CA CB H RESID 92 (K): 1.072 0.176 ----- -0.602 2.300 0.197 RESID 93 (S): 0.403 -0.200 ----- 1.334 -1.193 0.584 RESID 94 (E): -2.058 0.015 ----- 0.296 -0.423 -0.113 RESID 95 (E): -1.650 0.119 ----- 0.029 -0.200 -0.103 RESID 96 (E): 2.063 0.108 ----- -0.237 0.603 0.245 RESID 97 (L): -0.390 0.055 ----- 0.031 -0.021 1.081 RESID 98 (S): 0.531 -0.045 ----- -0.314 -0.031 -0.358 RESID 99 (D): -1.788 0.228 ----- 1.302 0.367 -0.028 RESID 100 (L): -1.590 -0.021 ----- 0.619 -0.380 0.595 RESID 101 (F): 0.961 1.507 ----- 1.049 0.640 0.795 RESID 102 (R): -3.550 0.247 ----- -0.420 0.229 -0.128 RESID 103 (M): -3.383 0.292 ----- -3.444 1.749 0.000 RESID 104 (F): -4.333 -0.120 ----- -0.827 2.702 -0.931 RESID 105 (D): -1.247 -0.305 ----- -1.832 -2.320 -0.541 RESID 106 (K): -0.961 -0.254 -63.949 0.941 -0.350 -1.289 RESID 107 (N): -3.896 0.053 ----- -1.156 -1.551 0.065 RESID 108 (A): 2.818 0.051 ----- -0.129 0.274 -0.221 RESID 109 (D): 0.897 0.113 ----- -0.402 0.051 0.269 RESID 110 (G): 5.382 ----- ----- -0.531 ----- 1.652 RESID 111 (Y): -2.647 -0.310 ----- -1.097 0.622 -0.561 RESID 112 (I): 3.427 0.094 ----- 0.125 -0.733 0.751 RESID 113 (D): 2.734 -0.033 ----- -0.399 -1.917 0.337 RESID 114 (L): -5.506 -0.143 ----- 0.685 0.155 -0.289 RESID 115 (D): 0.179 0.034 ----- 0.501 0.464 -0.569 RESID 116 (E): 1.436 0.642 ----- -0.659 -0.055 0.768 RESID 117 (L): 0.372 -0.013 ----- 0.701 -0.028 0.509 RESID 118 (K): -0.876 -0.071 ----- 1.329 0.401 1.002 RESID 119 (I): 0.192 -0.133 ----- 0.178 0.471 0.555 RESID 120 (M): 1.166 -0.659 ----- -2.019 -0.562 0.199 RESID 121 (L): -2.909 -0.028 ----- -0.295 1.187 0.735 RESID 122 (Q): 2.829 0.093 ----- 0.295 -0.057 0.136 RESID 123 (A): -0.741 0.158 ----- -0.756 0.224 -0.089 RESID 124 (T): -5.968 -0.038 ----- -0.579 2.183 -0.192 RESID 125 (G): -0.738 ----- ----- 0.704 ----- -0.137 RESID 126 (E): -0.721 -0.188 ----- -0.253 -0.256 -0.183 RESID 127 (T): 0.366 -0.156 ----- 1.022 -0.300 0.243 RESID 128 (I): 1.665 0.361 ----- -1.129 -1.334 -0.117 RESID 129 (T): -1.506 0.252 ----- -1.865 2.039 0.739 RESID 130 (E): -4.070 0.046 ----- -0.884 0.091 -0.100 RESID 131 (D): -0.519 -0.016 ----- -0.853 0.882 -0.927 RESID 132 (D): -1.142 -0.222 ----- 0.976 1.850 0.072 RESID 133 (I): -3.767 -0.345 ----- 0.037 0.795 -0.795 RESID 134 (E): -3.200 -0.057 ----- -0.253 0.406 -0.367 RESID 135 (E): -2.878 0.097 ----- 0.139 -0.064 -0.247 RESID 136 (L): -1.433 -0.021 ----- -0.318 -0.350 0.174 RESID 137 (M): 0.121 0.106 ----- -2.103 -1.726 -0.171 RESID 138 (K): -2.385 0.083 ----- -0.750 0.447 -0.020 RESID 139 (D): -0.297 -0.022 ----- 0.341 2.605 -0.014 RESID 140 (G): -4.324 ----- ----- 1.057 ----- 0.412 RESID 141 (D): -3.492 -0.489 ----- 0.444 -0.019 -0.134 RESID 142 (K): 2.668 0.123 ----- -0.785 0.978 -0.781 RESID 143 (N): -3.439 0.086 ----- -1.679 -1.680 0.255 RESID 144 (N): 0.387 -0.057 ----- 1.047 0.872 -0.278 RESID 145 (D): 2.897 -0.057 ----- -0.284 0.136 0.495 RESID 146 (G): 3.877 ----- ----- 0.149 ----- 1.348 RESID 147 (R): -2.435 0.150 ----- -0.230 0.851 -0.500 RESID 148 (I): 5.516 0.405 ----- -0.139 0.334 1.157 RESID 149 (D): 0.954 0.272 ----- 0.002 -1.932 0.370 RESID 150 (Y): -3.365 0.718 ----- 1.364 0.168 -0.257 RESID 151 (D): -0.142 0.148 ----- 0.457 0.261 -0.701 RESID 152 (E): 0.574 0.035 ----- -0.384 0.039 0.911 RESID 153 (F): 2.919 -0.543 ----- 0.476 0.405 0.660 RESID 154 (L): -0.562 -0.158 ----- 0.818 0.428 -0.233 RESID 155 (E): -2.352 0.175 ----- -0.094 0.778 -0.660 RESID 156 (F): 2.884 -0.016 ----- -2.880 2.622 1.072 RESID 157 (M): -5.360 0.238 ----- -4.856 0.132 -0.047 RESID 158 (K): 3.584 -0.067 ----- 0.633 0.475 -0.375 RESID 159 (D): -4.917 -0.199 ----- 0.104 1.539 0.352 RESID 160 (V): 3.895 -0.191 ----- -0.811 -0.305 -0.378 DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 70 Average Difference: 0.350 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 75 Average Difference: -0.015 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 63.949 ppm Count: 1 Average Difference: 63.949 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 70 Average Difference: 0.240 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 65 Average Difference: -0.246 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 70 Average Difference: -0.052 +/- 0.645 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 108.627 15.203 RESID 91 (G): CA 45.000 45.000 45.270 -0.270 RESID 91 (G): H 6.020 6.020 7.958 -1.938 RESID 92 (K): N 121.100 121.100 118.855 2.245 RESID 92 (K): HA 4.430 4.430 4.568 -0.138 RESID 92 (K): CA 56.000 56.000 56.445 -0.445 RESID 92 (K): CB 33.800 33.800 34.967 -1.167 RESID 92 (K): H 8.610 8.610 9.533 -0.923 RESID 93 (S): N 117.190 117.190 116.045 1.145 RESID 93 (S): HA 4.470 4.470 4.768 -0.298 RESID 93 (S): CA 58.100 58.100 56.607 1.493 RESID 93 (S): CB 65.000 65.000 65.733 -0.733 RESID 93 (S): H 8.760 8.760 7.825 0.935 RESID 94 (E): N 122.350 122.350 121.917 0.433 RESID 94 (E): HA 4.000 4.000 4.155 -0.155 RESID 94 (E): CA 60.000 60.000 59.544 0.457 RESID 94 (E): CB 29.100 29.100 29.808 -0.708 RESID 94 (E): H 8.890 8.890 8.910 -0.020 RESID 95 (E): N 119.160 119.160 119.343 -0.183 RESID 95 (E): HA 4.090 4.090 4.119 -0.029 RESID 95 (E): CA 59.700 59.700 59.597 0.103 RESID 95 (E): CB 29.200 29.200 28.673 0.527 RESID 95 (E): H 8.610 8.610 9.099 -0.489 RESID 96 (E): N 120.300 120.300 120.435 -0.135 RESID 96 (E): HA 4.290 4.290 4.178 0.112 RESID 96 (E): CA 59.000 59.000 59.067 -0.067 RESID 96 (E): CB 30.200 30.200 29.524 0.676 RESID 96 (E): H 7.930 7.930 7.667 0.263 RESID 97 (L): N 119.340 119.340 119.471 -0.131 RESID 97 (L): HA 4.270 4.270 4.218 0.052 RESID 97 (L): CA 58.500 58.500 58.169 0.331 RESID 97 (L): CB 41.900 41.900 41.940 -0.040 RESID 97 (L): H 8.520 8.520 7.481 1.039 RESID 98 (S): N 115.800 115.800 114.755 1.045 RESID 98 (S): HA 4.280 4.280 4.421 -0.141 RESID 98 (S): CA 62.300 62.300 62.102 0.198 RESID 98 (S): CB 62.500 62.500 62.814 -0.314 RESID 98 (S): H 8.700 8.700 9.103 -0.403 RESID 99 (D): N 121.600 121.600 124.255 -2.655 RESID 99 (D): HA 4.700 4.700 4.440 0.260 RESID 99 (D): CA 58.500 58.500 57.640 0.860 RESID 99 (D): CB 41.400 41.400 40.673 0.727 RESID 99 (D): H 7.510 7.510 8.638 -1.128 RESID 100 (L): N 117.900 117.900 120.680 -2.780 RESID 100 (L): HA 4.150 4.150 4.183 -0.033 RESID 100 (L): CA 58.300 58.300 57.872 0.428 RESID 100 (L): CB 41.600 41.600 42.237 -0.637 RESID 100 (L): H 8.170 8.170 7.632 0.538 RESID 101 (F): N 120.490 120.490 119.314 1.176 RESID 101 (F): HA 4.270 4.270 3.111 1.159 RESID 101 (F): CA 62.200 62.200 61.291 0.909 RESID 101 (F): CB 39.200 39.200 38.475 0.725 RESID 101 (F): H 8.760 8.760 7.533 1.227 RESID 102 (R): N 115.520 115.520 118.769 -3.249 RESID 102 (R): HA 3.970 3.970 3.722 0.248 RESID 102 (R): CA 59.200 59.200 59.628 -0.428 RESID 102 (R): CB 30.400 30.400 30.115 0.285 RESID 102 (R): H 7.470 7.470 8.729 -1.259 RESID 103 (M): N 114.150 114.150 118.066 -3.916 RESID 103 (M): HA 4.370 4.370 3.990 0.380 RESID 103 (M): CA 55.900 55.900 59.383 -3.483 RESID 103 (M): CB 34.300 34.300 32.329 1.971 RESID 103 (M): H 7.590 7.590 8.247 -0.657 RESID 104 (F): N 115.060 115.060 119.301 -4.241 RESID 104 (F): HA 4.290 4.290 4.304 -0.014 RESID 104 (F): CA 59.400 59.400 60.268 -0.868 RESID 104 (F): CB 41.700 41.700 39.132 2.568 RESID 104 (F): H 7.380 7.380 8.037 -0.657 RESID 105 (D): N 116.710 116.710 118.588 -1.878 RESID 105 (D): HA 4.420 4.420 4.777 -0.357 RESID 105 (D): CA 52.400 52.400 53.844 -1.444 RESID 105 (D): CB 39.000 39.000 40.463 -1.463 RESID 105 (D): H 7.270 7.270 7.967 -0.697 RESID 106 (K): N 124.270 124.270 125.945 -1.675 RESID 106 (K): HA 4.030 4.030 4.167 -0.137 RESID 106 (K): C 113.428 113.428 177.706 -64.278 RESID 106 (K): CA 58.200 58.200 57.826 0.374 RESID 106 (K): CB 32.900 32.900 32.244 0.656 RESID 106 (K): H 7.510 7.510 8.399 -0.889 RESID 107 (N): N 113.600 113.600 116.188 -2.588 RESID 107 (N): HA 4.730 4.730 4.516 0.214 RESID 107 (N): CA 51.700 51.700 54.047 -2.347 RESID 107 (N): CB 36.900 36.900 38.938 -2.038 RESID 107 (N): H 8.000 8.000 8.091 -0.091 RESID 108 (A): N 121.600 121.600 118.712 2.888 RESID 108 (A): HA 4.070 4.070 4.125 -0.055 RESID 108 (A): CA 53.300 53.300 52.795 0.505 RESID 108 (A): CB 17.100 17.100 16.244 0.856 RESID 108 (A): H 7.810 7.810 7.710 0.100 RESID 109 (D): N 118.480 118.480 117.878 0.602 RESID 109 (D): HA 4.700 4.700 4.597 0.103 RESID 109 (D): CA 53.200 53.200 53.578 -0.378 RESID 109 (D): CB 41.000 41.000 41.236 -0.236 RESID 109 (D): H 8.520 8.520 8.107 0.413 RESID 110 (G): N 112.250 112.250 107.146 5.104 RESID 110 (G): CA 45.000 45.000 45.226 -0.226 RESID 110 (G): H 10.400 10.400 8.831 1.569 RESID 111 (Y): N 115.590 115.590 118.940 -3.350 RESID 111 (Y): HA 5.170 5.170 5.535 -0.365 RESID 111 (Y): CA 56.100 56.100 56.823 -0.723 RESID 111 (Y): CB 43.100 43.100 41.986 1.114 RESID 111 (Y): H 8.000 8.000 8.252 -0.252 RESID 112 (I): N 125.560 125.560 123.537 2.023 RESID 112 (I): HA 4.760 4.760 4.220 0.540 RESID 112 (I): CA 60.600 60.600 61.453 -0.854 RESID 112 (I): CB 39.000 39.000 38.279 0.721 RESID 112 (I): H 9.830 9.830 8.840 0.990 RESID 113 (D): N 128.350 128.350 126.981 1.369 RESID 113 (D): HA 4.960 4.960 5.118 -0.158 RESID 113 (D): CA 52.000 52.000 53.514 -1.514 RESID 113 (D): CB 42.200 42.200 43.728 -1.528 RESID 113 (D): H 9.030 9.030 9.082 -0.052 RESID 114 (L): N 118.300 118.300 121.544 -3.244 RESID 114 (L): HA 3.980 3.980 4.008 -0.028 RESID 114 (L): CA 58.800 58.800 58.549 0.251 RESID 114 (L): CB 42.600 42.600 41.342 1.258 RESID 114 (L): H 8.530 8.530 8.825 -0.295 RESID 115 (D): N 118.300 118.300 119.308 -1.008 RESID 115 (D): HA 4.370 4.370 4.410 -0.040 RESID 115 (D): CA 58.000 58.000 57.216 0.784 RESID 115 (D): CB 40.640 40.640 39.670 0.969 RESID 115 (D): H 7.920 7.920 8.650 -0.730 RESID 116 (E): N 121.400 121.400 120.638 0.762 RESID 116 (E): HA 4.630 4.630 4.055 0.575 RESID 116 (E): CA 58.500 58.500 58.879 -0.379 RESID 116 (E): CB 29.400 29.400 29.407 -0.007 RESID 116 (E): H 8.670 8.670 7.504 1.166 RESID 117 (L): N 121.200 121.200 120.628 0.572 RESID 117 (L): HA 3.990 3.990 4.152 -0.162 RESID 117 (L): CA 58.460 58.460 58.021 0.439 RESID 117 (L): CB 42.050 42.050 42.143 -0.093 RESID 117 (L): H 8.670 8.670 8.123 0.547 RESID 118 (K): N 118.800 118.800 119.358 -0.558 RESID 118 (K): HA 3.820 3.820 3.906 -0.086 RESID 118 (K): CA 61.300 61.300 59.814 1.486 RESID 118 (K): CB 32.500 32.500 32.051 0.449 RESID 118 (K): H 8.610 8.610 7.531 1.079 RESID 119 (I): N 119.400 119.400 119.437 -0.037 RESID 119 (I): HA 3.810 3.810 3.726 0.084 RESID 119 (I): CA 65.100 65.100 64.790 0.310 RESID 119 (I): CB 38.200 38.200 36.794 1.406 RESID 119 (I): H 8.180 8.180 7.577 0.603 RESID 120 (M): N 119.340 119.340 117.472 1.868 RESID 120 (M): HA 3.360 3.360 4.170 -0.810 RESID 120 (M): CA 57.100 57.100 58.832 -1.732 RESID 120 (M): CB 31.600 31.600 31.811 -0.211 RESID 120 (M): H 7.500 7.500 7.393 0.107 RESID 121 (L): N 117.920 117.920 121.256 -3.336 RESID 121 (L): HA 4.030 4.030 3.999 0.031 RESID 121 (L): CA 57.600 57.600 57.535 0.065 RESID 121 (L): CB 41.700 41.700 41.108 0.592 RESID 121 (L): H 8.520 8.520 7.880 0.640 RESID 122 (Q): N 120.780 120.780 119.652 1.128 RESID 122 (Q): HA 4.110 4.110 3.924 0.186 RESID 122 (Q): CA 58.800 58.800 59.060 -0.260 RESID 122 (Q): CB 28.000 28.000 28.584 -0.584 RESID 122 (Q): H 8.810 8.810 8.908 -0.098 RESID 123 (A): N 121.220 121.220 121.890 -0.670 RESID 123 (A): HA 4.300 4.300 4.134 0.166 RESID 123 (A): CA 53.600 53.600 54.926 -1.326 RESID 123 (A): CB 18.500 18.500 18.256 0.244 RESID 123 (A): H 7.580 7.580 7.931 -0.351 RESID 124 (T): N 106.720 106.720 109.812 -3.092 RESID 124 (T): HA 4.050 4.050 4.208 -0.158 RESID 124 (T): CA 64.200 64.200 62.645 1.554 RESID 124 (T): CB 71.300 71.300 69.447 1.853 RESID 124 (T): H 7.490 7.490 7.676 -0.186 RESID 125 (G): N 108.350 108.350 110.240 -1.890 RESID 125 (G): CA 45.600 45.600 44.881 0.719 RESID 125 (G): H 7.680 7.680 7.863 -0.183 RESID 126 (E): N 120.100 120.100 121.780 -1.680 RESID 126 (E): HA 4.280 4.280 4.672 -0.392 RESID 126 (E): CA 55.200 55.200 54.822 0.378 RESID 126 (E): CB 31.000 31.000 31.031 -0.031 RESID 126 (E): H 7.500 7.500 7.746 -0.246 RESID 127 (T): N 119.830 119.830 117.453 2.377 RESID 127 (T): HA 4.170 4.170 4.464 -0.294 RESID 127 (T): CA 63.700 63.700 62.245 1.455 RESID 127 (T): CB 68.800 68.800 69.530 -0.730 RESID 127 (T): H 8.650 8.650 8.327 0.323 RESID 128 (I): N 128.630 128.630 124.900 3.730 RESID 128 (I): HA 4.640 4.640 4.417 0.223 RESID 128 (I): CA 57.700 57.700 58.992 -1.292 RESID 128 (I): CB 38.200 38.200 39.547 -1.347 RESID 128 (I): H 8.370 8.370 8.328 0.042 RESID 129 (T): N 119.830 119.830 118.022 1.808 RESID 129 (T): HA 4.750 4.750 4.469 0.281 RESID 129 (T): CA 59.700 59.700 60.620 -0.920 RESID 129 (T): CB 72.300 72.300 70.211 2.089 RESID 129 (T): H 9.680 9.680 8.218 1.462 RESID 130 (E): N 119.760 119.760 121.820 -2.060 RESID 130 (E): HA 4.030 4.030 3.992 0.038 RESID 130 (E): CA 59.800 59.800 59.830 -0.030 RESID 130 (E): CB 29.100 29.100 28.983 0.117 RESID 130 (E): H 8.920 8.920 8.959 -0.039 RESID 131 (D): N 117.750 117.750 117.222 0.528 RESID 131 (D): HA 4.380 4.380 4.356 0.024 RESID 131 (D): CA 57.300 57.300 57.427 -0.127 RESID 131 (D): CB 40.800 40.800 39.686 1.114 RESID 131 (D): H 7.830 7.830 8.700 -0.870 RESID 132 (D): N 119.880 119.880 120.158 -0.278 RESID 132 (D): HA 4.220 4.220 4.398 -0.178 RESID 132 (D): CA 58.200 58.200 56.987 1.213 RESID 132 (D): CB 42.100 42.100 41.012 1.088 RESID 132 (D): H 7.570 7.570 7.974 -0.404 RESID 133 (I): N 116.580 116.580 120.195 -3.615 RESID 133 (I): HA 3.340 3.340 3.665 -0.325 RESID 133 (I): CA 65.500 65.500 65.317 0.183 RESID 133 (I): CB 38.700 38.700 37.804 0.896 RESID 133 (I): H 7.180 7.180 7.487 -0.307 RESID 134 (E): N 117.740 117.740 120.628 -2.888 RESID 134 (E): HA 3.890 3.890 3.969 -0.079 RESID 134 (E): CA 59.600 59.600 60.256 -0.656 RESID 134 (E): CB 30.100 30.100 29.365 0.735 RESID 134 (E): H 8.150 8.150 8.701 -0.551 RESID 135 (E): N 116.300 116.300 119.708 -3.408 RESID 135 (E): HA 4.220 4.220 4.090 0.130 RESID 135 (E): CA 58.900 58.900 58.940 -0.040 RESID 135 (E): CB 29.300 29.300 29.254 0.046 RESID 135 (E): H 8.430 8.430 8.519 -0.089 RESID 136 (L): N 120.700 120.700 121.297 -0.597 RESID 136 (L): HA 4.260 4.260 4.081 0.179 RESID 136 (L): CA 57.400 57.400 57.959 -0.559 RESID 136 (L): CB 41.700 41.700 42.181 -0.481 RESID 136 (L): H 8.100 8.100 7.932 0.168 RESID 137 (M): N 117.930 117.930 117.233 0.697 RESID 137 (M): HA 4.290 4.290 4.264 0.026 RESID 137 (M): CA 57.700 57.700 56.974 0.726 RESID 137 (M): CB 30.600 30.600 31.458 -0.858 RESID 137 (M): H 8.180 8.180 8.388 -0.208 RESID 138 (K): N 117.370 117.370 120.081 -2.711 RESID 138 (K): HA 4.070 4.070 3.994 0.076 RESID 138 (K): CA 59.000 59.000 59.192 -0.192 RESID 138 (K): CB 32.600 32.600 32.230 0.370 RESID 138 (K): H 8.060 8.060 8.711 -0.651 RESID 139 (D): N 117.330 117.330 117.237 0.093 RESID 139 (D): HA 4.380 4.380 4.402 -0.022 RESID 139 (D): CA 56.700 56.700 56.168 0.532 RESID 139 (D): CB 43.200 43.200 40.917 2.283 RESID 139 (D): H 7.650 7.650 8.166 -0.516 RESID 140 (G): N 101.850 101.850 103.613 -1.763 RESID 140 (G): CA 46.200 46.200 44.157 2.043 RESID 140 (G): H 7.850 7.850 7.463 0.387 RESID 141 (D): N 120.420 120.420 124.383 -3.963 RESID 141 (D): HA 4.570 4.570 4.807 -0.237 RESID 141 (D): CA 53.200 53.200 54.287 -1.087 RESID 141 (D): CB 39.500 39.500 40.677 -1.177 RESID 141 (D): H 8.500 8.500 8.666 -0.166 RESID 142 (K): N 125.890 125.890 127.069 -1.179 RESID 142 (K): HA 4.150 4.150 3.985 0.165 RESID 142 (K): CA 57.900 57.900 58.590 -0.690 RESID 142 (K): CB 33.000 33.000 32.157 0.843 RESID 142 (K): H 7.740 7.740 8.222 -0.482 RESID 143 (N): N 113.610 113.610 116.330 -2.720 RESID 143 (N): HA 4.800 4.800 4.606 0.194 RESID 143 (N): CA 51.700 51.700 54.112 -2.412 RESID 143 (N): CB 37.200 37.200 38.422 -1.222 RESID 143 (N): H 8.120 8.120 7.968 0.152 RESID 144 (N): N 115.900 115.900 114.485 1.415 RESID 144 (N): HA 4.500 4.500 4.496 0.004 RESID 144 (N): CA 55.100 55.100 54.441 0.659 RESID 144 (N): CB 37.800 37.800 36.944 0.856 RESID 144 (N): H 7.720 7.720 8.277 -0.557 RESID 145 (D): N 118.570 118.570 118.115 0.455 RESID 145 (D): HA 4.710 4.710 4.801 -0.091 RESID 145 (D): CA 53.000 53.000 53.718 -0.717 RESID 145 (D): CB 41.000 41.000 40.691 0.309 RESID 145 (D): H 8.680 8.680 8.539 0.141 RESID 146 (G): N 112.940 112.940 109.013 3.927 RESID 146 (G): CA 45.700 45.700 45.623 0.077 RESID 146 (G): H 10.320 10.320 8.427 1.893 RESID 147 (R): N 115.440 115.440 118.661 -3.221 RESID 147 (R): HA 4.910 4.910 5.222 -0.312 RESID 147 (R): CA 54.000 54.000 54.331 -0.331 RESID 147 (R): CB 34.400 34.400 33.831 0.569 RESID 147 (R): H 7.690 7.690 8.700 -1.010 RESID 148 (I): N 126.090 126.090 123.969 2.121 RESID 148 (I): HA 5.050 5.050 4.776 0.274 RESID 148 (I): CA 60.600 60.600 59.523 1.077 RESID 148 (I): CB 40.000 40.000 37.681 2.319 RESID 148 (I): H 9.430 9.430 9.016 0.414 RESID 149 (D): N 129.170 129.170 128.785 0.385 RESID 149 (D): HA 5.160 5.160 4.340 0.820 RESID 149 (D): CA 52.500 52.500 52.524 -0.024 RESID 149 (D): CB 41.900 41.900 43.762 -1.862 RESID 149 (D): H 9.390 9.390 9.340 0.050 RESID 150 (Y): N 118.600 118.600 124.892 -6.292 RESID 150 (Y): HA 3.380 3.380 2.728 0.652 RESID 150 (Y): CA 62.200 62.200 60.688 1.512 RESID 150 (Y): CB 38.200 38.200 37.963 0.237 RESID 150 (Y): H 8.420 8.420 8.636 -0.216 RESID 151 (D): N 118.060 118.060 117.973 0.087 RESID 151 (D): HA 4.080 4.080 4.091 -0.011 RESID 151 (D): CA 57.900 57.900 57.795 0.105 RESID 151 (D): CB 40.600 40.600 40.357 0.243 RESID 151 (D): H 7.740 7.740 8.468 -0.728 RESID 152 (E): N 120.480 120.480 119.671 0.809 RESID 152 (E): HA 4.030 4.030 4.444 -0.414 RESID 152 (E): CA 58.700 58.700 58.705 -0.005 RESID 152 (E): CB 29.700 29.700 29.850 -0.150 RESID 152 (E): H 8.880 8.880 7.385 1.495 RESID 153 (F): N 124.990 124.990 121.457 3.533 RESID 153 (F): HA 4.000 4.000 4.336 -0.336 RESID 153 (F): CA 61.800 61.800 61.657 0.142 RESID 153 (F): CB 39.800 39.800 39.254 0.546 RESID 153 (F): H 9.280 9.280 8.528 0.752 RESID 154 (L): N 117.780 117.780 117.424 0.356 RESID 154 (L): HA 3.650 3.650 3.666 -0.016 RESID 154 (L): CA 58.200 58.200 58.234 -0.035 RESID 154 (L): CB 41.400 41.400 40.801 0.599 RESID 154 (L): H 7.880 7.880 8.633 -0.753 RESID 155 (E): N 116.556 116.556 118.994 -2.438 RESID 155 (E): HA 4.050 4.050 3.892 0.158 RESID 155 (E): CA 58.900 58.900 59.151 -0.251 RESID 155 (E): CB 29.500 29.500 29.046 0.454 RESID 155 (E): H 6.910 6.910 7.663 -0.753 RESID 156 (F): N 121.800 121.800 118.111 3.689 RESID 156 (F): HA 4.120 4.120 3.999 0.121 RESID 156 (F): CA 58.600 58.600 61.243 -2.643 RESID 156 (F): CB 40.900 40.900 38.319 2.581 RESID 156 (F): H 8.610 8.610 7.344 1.266 RESID 157 (M): N 111.800 111.800 117.421 -5.621 RESID 157 (M): HA 4.360 4.360 4.147 0.213 RESID 157 (M): CA 53.300 53.300 56.896 -3.596 RESID 157 (M): CB 32.500 32.500 31.353 1.147 RESID 157 (M): H 7.490 7.490 7.931 -0.441 RESID 158 (K): N 121.970 121.970 116.767 5.203 RESID 158 (K): HA 3.950 3.950 4.345 -0.395 RESID 158 (K): CA 59.300 59.300 56.482 2.818 RESID 158 (K): CB 32.400 32.400 31.677 0.723 RESID 158 (K): H 7.110 7.110 8.057 -0.947 RESID 159 (D): N 116.800 116.800 118.858 -2.058 RESID 159 (D): HA 4.440 4.440 4.377 0.063 RESID 159 (D): CA 54.900 54.900 56.237 -1.337 RESID 159 (D): CB 40.400 40.400 41.662 -1.262 RESID 159 (D): H 8.470 8.470 7.627 0.843 RESID 160 (V): N 119.800 119.800 114.685 5.115 RESID 160 (V): HA 3.790 3.790 4.565 -0.775 RESID 160 (V): CA 63.300 63.300 60.182 3.118 RESID 160 (V): CB 32.100 32.100 34.515 -2.415 RESID 160 (V): H 7.270 7.270 7.300 -0.030 N HA C CA CB H RESID 92 (K): 2.245 -0.138 ----- -0.445 -1.167 -0.923 RESID 93 (S): 1.145 -0.298 ----- 1.493 -0.733 0.935 RESID 94 (E): 0.433 -0.155 ----- 0.457 -0.708 -0.020 RESID 95 (E): -0.183 -0.029 ----- 0.103 0.527 -0.489 RESID 96 (E): -0.135 0.112 ----- -0.067 0.676 0.263 RESID 97 (L): -0.131 0.052 ----- 0.331 -0.040 1.039 RESID 98 (S): 1.045 -0.141 ----- 0.198 -0.314 -0.403 RESID 99 (D): -2.655 0.260 ----- 0.860 0.727 -1.128 RESID 100 (L): -2.780 -0.033 ----- 0.428 -0.637 0.538 RESID 101 (F): 1.176 1.159 ----- 0.909 0.725 1.227 RESID 102 (R): -3.249 0.248 ----- -0.428 0.285 -1.259 RESID 103 (M): -3.916 0.380 ----- -3.483 1.971 -0.657 RESID 104 (F): -4.241 -0.014 ----- -0.868 2.568 -0.657 RESID 105 (D): -1.878 -0.357 ----- -1.444 -1.463 -0.697 RESID 106 (K): -1.675 -0.137 -64.278 0.374 0.656 -0.889 RESID 107 (N): -2.588 0.214 ----- -2.347 -2.038 -0.091 RESID 108 (A): 2.888 -0.055 ----- 0.505 0.856 0.100 RESID 109 (D): 0.602 0.103 ----- -0.378 -0.236 0.413 RESID 110 (G): 5.104 ----- ----- -0.226 ----- 1.569 RESID 111 (Y): -3.350 -0.365 ----- -0.723 1.114 -0.252 RESID 112 (I): 2.023 0.540 ----- -0.854 0.721 0.990 RESID 113 (D): 1.369 -0.158 ----- -1.514 -1.528 -0.052 RESID 114 (L): -3.244 -0.028 ----- 0.251 1.258 -0.295 RESID 115 (D): -1.008 -0.040 ----- 0.784 0.969 -0.730 RESID 116 (E): 0.762 0.575 ----- -0.379 -0.007 1.166 RESID 117 (L): 0.572 -0.162 ----- 0.439 -0.093 0.547 RESID 118 (K): -0.558 -0.086 ----- 1.486 0.449 1.079 RESID 119 (I): -0.037 0.084 ----- 0.310 1.406 0.603 RESID 120 (M): 1.868 -0.810 ----- -1.732 -0.211 0.107 RESID 121 (L): -3.336 0.031 ----- 0.065 0.592 0.640 RESID 122 (Q): 1.128 0.186 ----- -0.260 -0.584 -0.098 RESID 123 (A): -0.670 0.166 ----- -1.326 0.244 -0.351 RESID 124 (T): -3.092 -0.158 ----- 1.554 1.853 -0.186 RESID 125 (G): -1.890 ----- ----- 0.719 ----- -0.183 RESID 126 (E): -1.680 -0.392 ----- 0.378 -0.031 -0.246 RESID 127 (T): 2.377 -0.294 ----- 1.455 -0.730 0.323 RESID 128 (I): 3.730 0.223 ----- -1.292 -1.347 0.042 RESID 129 (T): 1.808 0.281 ----- -0.920 2.089 1.462 RESID 130 (E): -2.060 0.038 ----- -0.030 0.117 -0.039 RESID 131 (D): 0.528 0.024 ----- -0.127 1.114 -0.870 RESID 132 (D): -0.278 -0.178 ----- 1.213 1.088 -0.404 RESID 133 (I): -3.615 -0.325 ----- 0.183 0.896 -0.307 RESID 134 (E): -2.888 -0.079 ----- -0.656 0.735 -0.551 RESID 135 (E): -3.408 0.130 ----- -0.040 0.046 -0.089 RESID 136 (L): -0.597 0.179 ----- -0.559 -0.481 0.168 RESID 137 (M): 0.697 0.026 ----- 0.726 -0.858 -0.208 RESID 138 (K): -2.711 0.076 ----- -0.192 0.370 -0.651 RESID 139 (D): 0.093 -0.022 ----- 0.532 2.283 -0.516 RESID 140 (G): -1.763 ----- ----- 2.043 ----- 0.387 RESID 141 (D): -3.963 -0.237 ----- -1.087 -1.177 -0.166 RESID 142 (K): -1.179 0.165 ----- -0.690 0.843 -0.482 RESID 143 (N): -2.720 0.194 ----- -2.412 -1.222 0.152 RESID 144 (N): 1.415 0.004 ----- 0.659 0.856 -0.557 RESID 145 (D): 0.455 -0.091 ----- -0.717 0.309 0.141 RESID 146 (G): 3.927 ----- ----- 0.077 ----- 1.893 RESID 147 (R): -3.221 -0.312 ----- -0.331 0.569 -1.010 RESID 148 (I): 2.121 0.274 ----- 1.077 2.319 0.414 RESID 149 (D): 0.385 0.820 ----- -0.024 -1.862 0.050 RESID 150 (Y): -6.292 0.652 ----- 1.512 0.237 -0.216 RESID 151 (D): 0.087 -0.011 ----- 0.105 0.243 -0.728 RESID 152 (E): 0.809 -0.414 ----- -0.005 -0.150 1.495 RESID 153 (F): 3.533 -0.336 ----- 0.142 0.546 0.752 RESID 154 (L): 0.356 -0.016 ----- -0.035 0.599 -0.753 RESID 155 (E): -2.438 0.158 ----- -0.251 0.454 -0.753 RESID 156 (F): 3.689 0.121 ----- -2.643 2.581 1.266 RESID 157 (M): -5.621 0.213 ----- -3.596 1.147 -0.441 RESID 158 (K): 5.203 -0.395 ----- 2.818 0.723 -0.947 RESID 159 (D): -2.058 0.063 ----- -1.337 -1.262 0.843 RESID 160 (V): 5.115 -0.775 ----- 3.118 -2.415 -0.030 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 70 Average Difference: 0.189 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 75 Average Difference: 0.037 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 64.278 ppm Count: 1 Average Difference: 64.278 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 70 Average Difference: 0.091 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 65 Average Difference: -0.253 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 70 Average Difference: 0.009 +/- 0.759 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 109.422 14.408 RESID 91 (G): CA 45.000 45.000 45.483 -0.483 RESID 91 (G): H 6.020 6.020 8.538 -2.518 RESID 92 (K): N 121.100 121.100 122.567 -1.467 RESID 92 (K): HA 4.430 4.430 4.470 -0.040 RESID 92 (K): CA 56.000 56.000 55.793 0.207 RESID 92 (K): CB 33.800 33.800 33.404 0.396 RESID 92 (K): H 8.610 8.610 8.204 0.406 RESID 93 (S): N 117.190 117.190 120.550 -3.360 RESID 93 (S): HA 4.470 4.470 4.709 -0.239 RESID 93 (S): CA 58.100 58.100 57.909 0.191 RESID 93 (S): CB 65.000 65.000 64.748 0.252 RESID 93 (S): H 8.760 8.760 8.671 0.089 RESID 94 (E): N 122.350 122.350 124.895 -2.545 RESID 94 (E): HA 4.000 4.000 4.022 -0.022 RESID 94 (E): CA 60.000 60.000 59.545 0.455 RESID 94 (E): CB 29.100 29.100 29.530 -0.430 RESID 94 (E): H 8.890 8.890 8.946 -0.056 RESID 95 (E): N 119.160 119.160 118.752 0.408 RESID 95 (E): HA 4.090 4.090 4.089 0.001 RESID 95 (E): CA 59.700 59.700 59.318 0.382 RESID 95 (E): CB 29.200 29.200 29.285 -0.085 RESID 95 (E): H 8.610 8.610 8.831 -0.221 RESID 96 (E): N 120.300 120.300 119.506 0.794 RESID 96 (E): HA 4.290 4.290 4.147 0.143 RESID 96 (E): CA 59.000 59.000 58.608 0.391 RESID 96 (E): CB 30.200 30.200 29.371 0.829 RESID 96 (E): H 7.930 7.930 7.747 0.183 RESID 97 (L): N 119.340 119.340 120.144 -0.804 RESID 97 (L): HA 4.270 4.270 4.158 0.112 RESID 97 (L): CA 58.500 58.500 58.092 0.408 RESID 97 (L): CB 41.900 41.900 41.820 0.080 RESID 97 (L): H 8.520 8.520 7.851 0.669 RESID 98 (S): N 115.800 115.800 114.843 0.957 RESID 98 (S): HA 4.280 4.280 4.351 -0.071 RESID 98 (S): CA 62.300 62.300 62.349 -0.049 RESID 98 (S): CB 62.500 62.500 62.809 -0.309 RESID 98 (S): H 8.700 8.700 7.949 0.751 RESID 99 (D): N 121.600 121.600 122.474 -0.874 RESID 99 (D): HA 4.700 4.700 4.486 0.214 RESID 99 (D): CA 58.500 58.500 57.023 1.477 RESID 99 (D): CB 41.400 41.400 41.084 0.316 RESID 99 (D): H 7.510 7.510 7.489 0.021 RESID 100 (L): N 117.900 117.900 120.841 -2.941 RESID 100 (L): HA 4.150 4.150 4.202 -0.052 RESID 100 (L): CA 58.300 58.300 57.931 0.369 RESID 100 (L): CB 41.600 41.600 41.998 -0.398 RESID 100 (L): H 8.170 8.170 8.630 -0.460 RESID 101 (F): N 120.490 120.490 119.221 1.269 RESID 101 (F): HA 4.270 4.270 2.600 1.670 RESID 101 (F): CA 62.200 62.200 61.473 0.727 RESID 101 (F): CB 39.200 39.200 38.462 0.739 RESID 101 (F): H 8.760 8.760 8.430 0.330 RESID 102 (R): N 115.520 115.520 117.474 -1.954 RESID 102 (R): HA 3.970 3.970 4.033 -0.063 RESID 102 (R): CA 59.200 59.200 59.443 -0.243 RESID 102 (R): CB 30.400 30.400 30.067 0.333 RESID 102 (R): H 7.470 7.470 7.745 -0.275 RESID 103 (M): N 114.150 114.150 116.548 -2.398 RESID 103 (M): HA 4.370 4.370 4.143 0.227 RESID 103 (M): CA 55.900 55.900 58.655 -2.755 RESID 103 (M): CB 34.300 34.300 32.720 1.580 RESID 103 (M): H 7.590 7.590 7.523 0.067 RESID 104 (F): N 115.060 115.060 118.898 -3.838 RESID 104 (F): HA 4.290 4.290 4.332 -0.042 RESID 104 (F): CA 59.400 59.400 60.235 -0.835 RESID 104 (F): CB 41.700 41.700 39.238 2.462 RESID 104 (F): H 7.380 7.380 7.908 -0.528 RESID 105 (D): N 116.710 116.710 118.684 -1.974 RESID 105 (D): HA 4.420 4.420 4.969 -0.549 RESID 105 (D): CA 52.400 52.400 53.626 -1.226 RESID 105 (D): CB 39.000 39.000 41.025 -2.025 RESID 105 (D): H 7.270 7.270 8.339 -1.069 RESID 106 (K): N 124.270 124.270 126.253 -1.983 RESID 106 (K): HA 4.030 4.030 4.115 -0.085 RESID 106 (K): C 113.428 113.428 177.665 -64.237 RESID 106 (K): CA 58.200 58.200 58.367 -0.168 RESID 106 (K): CB 32.900 32.900 32.306 0.594 RESID 106 (K): H 7.510 7.510 8.560 -1.050 RESID 107 (N): N 113.600 113.600 114.771 -1.171 RESID 107 (N): HA 4.730 4.730 4.857 -0.127 RESID 107 (N): CA 51.700 51.700 52.997 -1.297 RESID 107 (N): CB 36.900 36.900 39.423 -2.523 RESID 107 (N): H 8.000 8.000 7.991 0.009 RESID 108 (A): N 121.600 121.600 120.704 0.896 RESID 108 (A): HA 4.070 4.070 4.164 -0.094 RESID 108 (A): CA 53.300 53.300 53.218 0.082 RESID 108 (A): CB 17.100 17.100 17.153 -0.053 RESID 108 (A): H 7.810 7.810 7.928 -0.118 RESID 109 (D): N 118.480 118.480 117.526 0.954 RESID 109 (D): HA 4.700 4.700 4.593 0.107 RESID 109 (D): CA 53.200 53.200 54.208 -1.008 RESID 109 (D): CB 41.000 41.000 41.343 -0.343 RESID 109 (D): H 8.520 8.520 8.192 0.328 RESID 110 (G): N 112.250 112.250 105.953 6.297 RESID 110 (G): CA 45.000 45.000 45.132 -0.132 RESID 110 (G): H 10.400 10.400 8.022 2.378 RESID 111 (Y): N 115.590 115.590 118.760 -3.170 RESID 111 (Y): HA 5.170 5.170 5.744 -0.574 RESID 111 (Y): CA 56.100 56.100 56.953 -0.854 RESID 111 (Y): CB 43.100 43.100 42.392 0.708 RESID 111 (Y): H 8.000 8.000 8.732 -0.732 RESID 112 (I): N 125.560 125.560 122.718 2.842 RESID 112 (I): HA 4.760 4.760 4.572 0.188 RESID 112 (I): CA 60.600 60.600 59.005 1.595 RESID 112 (I): CB 39.000 39.000 38.182 0.818 RESID 112 (I): H 9.830 9.830 9.088 0.742 RESID 113 (D): N 128.350 128.350 125.821 2.529 RESID 113 (D): HA 4.960 4.960 5.078 -0.118 RESID 113 (D): CA 52.000 52.000 51.831 0.168 RESID 113 (D): CB 42.200 42.200 43.953 -1.753 RESID 113 (D): H 9.030 9.030 8.839 0.191 RESID 114 (L): N 118.300 118.300 121.381 -3.081 RESID 114 (L): HA 3.980 3.980 3.996 -0.016 RESID 114 (L): CA 58.800 58.800 59.108 -0.308 RESID 114 (L): CB 42.600 42.600 41.930 0.670 RESID 114 (L): H 8.530 8.530 8.843 -0.313 RESID 115 (D): N 118.300 118.300 118.666 -0.366 RESID 115 (D): HA 4.370 4.370 4.364 0.006 RESID 115 (D): CA 58.000 58.000 58.235 -0.235 RESID 115 (D): CB 40.640 40.640 40.502 0.138 RESID 115 (D): H 7.920 7.920 8.556 -0.636 RESID 116 (E): N 121.400 121.400 118.856 2.544 RESID 116 (E): HA 4.630 4.630 3.995 0.635 RESID 116 (E): CA 58.500 58.500 59.171 -0.671 RESID 116 (E): CB 29.400 29.400 29.415 -0.015 RESID 116 (E): H 8.670 8.670 8.367 0.303 RESID 117 (L): N 121.200 121.200 120.858 0.342 RESID 117 (L): HA 3.990 3.990 4.080 -0.090 RESID 117 (L): CA 58.460 58.460 57.821 0.639 RESID 117 (L): CB 42.050 42.050 42.187 -0.137 RESID 117 (L): H 8.670 8.670 8.091 0.579 RESID 118 (K): N 118.800 118.800 120.003 -1.203 RESID 118 (K): HA 3.820 3.820 3.959 -0.139 RESID 118 (K): CA 61.300 61.300 59.630 1.670 RESID 118 (K): CB 32.500 32.500 31.799 0.701 RESID 118 (K): H 8.610 8.610 8.469 0.141 RESID 119 (I): N 119.400 119.400 120.047 -0.647 RESID 119 (I): HA 3.810 3.810 3.599 0.211 RESID 119 (I): CA 65.100 65.100 65.149 -0.049 RESID 119 (I): CB 38.200 38.200 37.720 0.480 RESID 119 (I): H 8.180 8.180 7.661 0.519 RESID 120 (M): N 119.340 119.340 117.548 1.792 RESID 120 (M): HA 3.360 3.360 4.043 -0.683 RESID 120 (M): CA 57.100 57.100 58.780 -1.680 RESID 120 (M): CB 31.600 31.600 32.308 -0.708 RESID 120 (M): H 7.500 7.500 7.307 0.193 RESID 121 (L): N 117.920 117.920 120.399 -2.479 RESID 121 (L): HA 4.030 4.030 3.958 0.072 RESID 121 (L): CA 57.600 57.600 58.017 -0.416 RESID 121 (L): CB 41.700 41.700 41.748 -0.048 RESID 121 (L): H 8.520 8.520 8.043 0.477 RESID 122 (Q): N 120.780 120.780 119.543 1.237 RESID 122 (Q): HA 4.110 4.110 3.961 0.149 RESID 122 (Q): CA 58.800 58.800 58.895 -0.095 RESID 122 (Q): CB 28.000 28.000 28.651 -0.651 RESID 122 (Q): H 8.810 8.810 8.863 -0.053 RESID 123 (A): N 121.220 121.220 120.256 0.964 RESID 123 (A): HA 4.300 4.300 4.064 0.236 RESID 123 (A): CA 53.600 53.600 54.578 -0.979 RESID 123 (A): CB 18.500 18.500 18.430 0.070 RESID 123 (A): H 7.580 7.580 7.609 -0.029 RESID 124 (T): N 106.720 106.720 109.879 -3.159 RESID 124 (T): HA 4.050 4.050 4.105 -0.055 RESID 124 (T): CA 64.200 64.200 63.732 0.468 RESID 124 (T): CB 71.300 71.300 69.342 1.958 RESID 124 (T): H 7.490 7.490 7.626 -0.136 RESID 125 (G): N 108.350 108.350 110.167 -1.817 RESID 125 (G): CA 45.600 45.600 45.126 0.474 RESID 125 (G): H 7.680 7.680 7.471 0.209 RESID 126 (E): N 120.100 120.100 122.250 -2.150 RESID 126 (E): HA 4.280 4.280 4.357 -0.077 RESID 126 (E): CA 55.200 55.200 56.696 -1.496 RESID 126 (E): CB 31.000 31.000 29.987 1.013 RESID 126 (E): H 7.500 7.500 8.443 -0.943 RESID 127 (T): N 119.830 119.830 117.733 2.097 RESID 127 (T): HA 4.170 4.170 4.290 -0.120 RESID 127 (T): CA 63.700 63.700 62.858 0.842 RESID 127 (T): CB 68.800 68.800 69.165 -0.365 RESID 127 (T): H 8.650 8.650 8.413 0.237 RESID 128 (I): N 128.630 128.630 125.398 3.232 RESID 128 (I): HA 4.640 4.640 4.342 0.298 RESID 128 (I): CA 57.700 57.700 59.925 -2.225 RESID 128 (I): CB 38.200 38.200 40.063 -1.863 RESID 128 (I): H 8.370 8.370 8.158 0.212 RESID 129 (T): N 119.830 119.830 115.522 4.308 RESID 129 (T): HA 4.750 4.750 4.473 0.277 RESID 129 (T): CA 59.700 59.700 60.419 -0.719 RESID 129 (T): CB 72.300 72.300 70.175 2.125 RESID 129 (T): H 9.680 9.680 8.226 1.454 RESID 130 (E): N 119.760 119.760 120.705 -0.945 RESID 130 (E): HA 4.030 4.030 3.949 0.081 RESID 130 (E): CA 59.800 59.800 59.529 0.271 RESID 130 (E): CB 29.100 29.100 29.344 -0.244 RESID 130 (E): H 8.920 8.920 8.934 -0.014 RESID 131 (D): N 117.750 117.750 119.388 -1.638 RESID 131 (D): HA 4.380 4.380 4.354 0.026 RESID 131 (D): CA 57.300 57.300 57.796 -0.496 RESID 131 (D): CB 40.800 40.800 40.180 0.620 RESID 131 (D): H 7.830 7.830 8.642 -0.812 RESID 132 (D): N 119.880 119.880 120.348 -0.468 RESID 132 (D): HA 4.220 4.220 4.478 -0.258 RESID 132 (D): CA 58.200 58.200 56.882 1.318 RESID 132 (D): CB 42.100 42.100 41.054 1.046 RESID 132 (D): H 7.570 7.570 7.645 -0.075 RESID 133 (I): N 116.580 116.580 120.383 -3.803 RESID 133 (I): HA 3.340 3.340 3.589 -0.249 RESID 133 (I): CA 65.500 65.500 65.075 0.425 RESID 133 (I): CB 38.700 38.700 37.966 0.734 RESID 133 (I): H 7.180 7.180 7.326 -0.146 RESID 134 (E): N 117.740 117.740 120.315 -2.575 RESID 134 (E): HA 3.890 3.890 3.948 -0.058 RESID 134 (E): CA 59.600 59.600 59.849 -0.249 RESID 134 (E): CB 30.100 30.100 29.039 1.061 RESID 134 (E): H 8.150 8.150 8.924 -0.774 RESID 135 (E): N 116.300 116.300 119.235 -2.935 RESID 135 (E): HA 4.220 4.220 4.087 0.133 RESID 135 (E): CA 58.900 58.900 59.140 -0.240 RESID 135 (E): CB 29.300 29.300 29.261 0.039 RESID 135 (E): H 8.430 8.430 7.712 0.718 RESID 136 (L): N 120.700 120.700 121.396 -0.696 RESID 136 (L): HA 4.260 4.260 4.169 0.091 RESID 136 (L): CA 57.400 57.400 58.158 -0.758 RESID 136 (L): CB 41.700 41.700 42.100 -0.400 RESID 136 (L): H 8.100 8.100 7.598 0.502 RESID 137 (M): N 117.930 117.930 116.133 1.797 RESID 137 (M): HA 4.290 4.290 4.493 -0.203 RESID 137 (M): CA 57.700 57.700 58.677 -0.977 RESID 137 (M): CB 30.600 30.600 32.415 -1.815 RESID 137 (M): H 8.180 8.180 8.377 -0.197 RESID 138 (K): N 117.370 117.370 120.093 -2.723 RESID 138 (K): HA 4.070 4.070 3.997 0.073 RESID 138 (K): CA 59.000 59.000 59.932 -0.932 RESID 138 (K): CB 32.600 32.600 32.189 0.411 RESID 138 (K): H 8.060 8.060 8.733 -0.673 RESID 139 (D): N 117.330 117.330 118.675 -1.345 RESID 139 (D): HA 4.380 4.380 4.383 -0.003 RESID 139 (D): CA 56.700 56.700 56.930 -0.230 RESID 139 (D): CB 43.200 43.200 40.841 2.359 RESID 139 (D): H 7.650 7.650 8.174 -0.524 RESID 140 (G): N 101.850 101.850 102.641 -0.791 RESID 140 (G): CA 46.200 46.200 43.551 2.649 RESID 140 (G): H 7.850 7.850 7.368 0.482 RESID 141 (D): N 120.420 120.420 120.974 -0.554 RESID 141 (D): HA 4.570 4.570 4.699 -0.129 RESID 141 (D): CA 53.200 53.200 53.787 -0.587 RESID 141 (D): CB 39.500 39.500 41.580 -2.080 RESID 141 (D): H 8.500 8.500 7.430 1.070 RESID 142 (K): N 125.890 125.890 126.934 -1.044 RESID 142 (K): HA 4.150 4.150 4.025 0.125 RESID 142 (K): CA 57.900 57.900 59.138 -1.238 RESID 142 (K): CB 33.000 33.000 32.539 0.460 RESID 142 (K): H 7.740 7.740 8.707 -0.967 RESID 143 (N): N 113.610 113.610 115.008 -1.398 RESID 143 (N): HA 4.800 4.800 4.762 0.038 RESID 143 (N): CA 51.700 51.700 53.327 -1.627 RESID 143 (N): CB 37.200 37.200 39.186 -1.986 RESID 143 (N): H 8.120 8.120 8.309 -0.189 RESID 144 (N): N 115.900 115.900 116.202 -0.302 RESID 144 (N): HA 4.500 4.500 4.483 0.017 RESID 144 (N): CA 55.100 55.100 54.179 0.921 RESID 144 (N): CB 37.800 37.800 37.764 0.036 RESID 144 (N): H 7.720 7.720 8.385 -0.665 RESID 145 (D): N 118.570 118.570 117.392 1.178 RESID 145 (D): HA 4.710 4.710 4.728 -0.018 RESID 145 (D): CA 53.000 53.000 53.172 -0.173 RESID 145 (D): CB 41.000 41.000 40.906 0.094 RESID 145 (D): H 8.680 8.680 8.465 0.215 RESID 146 (G): N 112.940 112.940 107.515 5.425 RESID 146 (G): CA 45.700 45.700 45.374 0.326 RESID 146 (G): H 10.320 10.320 8.451 1.869 RESID 147 (R): N 115.440 115.440 118.760 -3.320 RESID 147 (R): HA 4.910 4.910 5.170 -0.260 RESID 147 (R): CA 54.000 54.000 54.668 -0.668 RESID 147 (R): CB 34.400 34.400 33.483 0.917 RESID 147 (R): H 7.690 7.690 8.805 -1.115 RESID 148 (I): N 126.090 126.090 125.098 0.992 RESID 148 (I): HA 5.050 5.050 4.911 0.139 RESID 148 (I): CA 60.600 60.600 60.811 -0.211 RESID 148 (I): CB 40.000 40.000 39.301 0.699 RESID 148 (I): H 9.430 9.430 9.135 0.295 RESID 149 (D): N 129.170 129.170 128.140 1.030 RESID 149 (D): HA 5.160 5.160 4.351 0.809 RESID 149 (D): CA 52.500 52.500 53.466 -0.966 RESID 149 (D): CB 41.900 41.900 43.546 -1.646 RESID 149 (D): H 9.390 9.390 9.268 0.122 RESID 150 (Y): N 118.600 118.600 122.889 -4.289 RESID 150 (Y): HA 3.380 3.380 3.963 -0.583 RESID 150 (Y): CA 62.200 62.200 62.443 -0.243 RESID 150 (Y): CB 38.200 38.200 38.431 -0.231 RESID 150 (Y): H 8.420 8.420 8.627 -0.207 RESID 151 (D): N 118.060 118.060 118.640 -0.580 RESID 151 (D): HA 4.080 4.080 4.340 -0.260 RESID 151 (D): CA 57.900 57.900 57.444 0.456 RESID 151 (D): CB 40.600 40.600 40.239 0.361 RESID 151 (D): H 7.740 7.740 8.640 -0.900 RESID 152 (E): N 120.480 120.480 119.575 0.905 RESID 152 (E): HA 4.030 4.030 4.036 -0.006 RESID 152 (E): CA 58.700 58.700 59.105 -0.404 RESID 152 (E): CB 29.700 29.700 29.612 0.088 RESID 152 (E): H 8.880 8.880 8.123 0.757 RESID 153 (F): N 124.990 124.990 121.899 3.091 RESID 153 (F): HA 4.000 4.000 4.357 -0.357 RESID 153 (F): CA 61.800 61.800 61.483 0.317 RESID 153 (F): CB 39.800 39.800 39.257 0.543 RESID 153 (F): H 9.280 9.280 8.788 0.492 RESID 154 (L): N 117.780 117.780 118.107 -0.327 RESID 154 (L): HA 3.650 3.650 3.714 -0.064 RESID 154 (L): CA 58.200 58.200 57.495 0.705 RESID 154 (L): CB 41.400 41.400 40.932 0.468 RESID 154 (L): H 7.880 7.880 7.804 0.076 RESID 155 (E): N 116.556 116.556 119.157 -2.601 RESID 155 (E): HA 4.050 4.050 3.897 0.153 RESID 155 (E): CA 58.900 58.900 59.312 -0.412 RESID 155 (E): CB 29.500 29.500 28.896 0.604 RESID 155 (E): H 6.910 6.910 7.559 -0.649 RESID 156 (F): N 121.800 121.800 118.799 3.001 RESID 156 (F): HA 4.120 4.120 4.037 0.083 RESID 156 (F): CA 58.600 58.600 61.475 -2.876 RESID 156 (F): CB 40.900 40.900 38.325 2.575 RESID 156 (F): H 8.610 8.610 7.520 1.090 RESID 157 (M): N 111.800 111.800 116.607 -4.807 RESID 157 (M): HA 4.360 4.360 4.118 0.242 RESID 157 (M): CA 53.300 53.300 57.913 -4.613 RESID 157 (M): CB 32.500 32.500 31.951 0.549 RESID 157 (M): H 7.490 7.490 7.746 -0.256 RESID 158 (K): N 121.970 121.970 118.796 3.174 RESID 158 (K): HA 3.950 3.950 4.069 -0.119 RESID 158 (K): CA 59.300 59.300 58.159 1.141 RESID 158 (K): CB 32.400 32.400 32.528 -0.128 RESID 158 (K): H 7.110 7.110 7.594 -0.484 RESID 159 (D): N 116.800 116.800 119.423 -2.623 RESID 159 (D): HA 4.440 4.440 4.541 -0.101 RESID 159 (D): CA 54.900 54.900 55.066 -0.166 RESID 159 (D): CB 40.400 40.400 39.312 1.088 RESID 159 (D): H 8.470 8.470 7.685 0.785 RESID 160 (V): N 119.800 119.800 118.251 1.549 RESID 160 (V): HA 3.790 3.790 4.397 -0.607 RESID 160 (V): CA 63.300 63.300 62.149 1.151 RESID 160 (V): CB 32.100 32.100 33.498 -1.398 RESID 160 (V): H 7.270 7.270 7.990 -0.720 N HA C CA CB H RESID 92 (K): -1.467 -0.040 ----- 0.207 0.396 0.406 RESID 93 (S): -3.360 -0.239 ----- 0.191 0.252 0.089 RESID 94 (E): -2.545 -0.022 ----- 0.455 -0.430 -0.056 RESID 95 (E): 0.408 0.001 ----- 0.382 -0.085 -0.221 RESID 96 (E): 0.794 0.143 ----- 0.391 0.829 0.183 RESID 97 (L): -0.804 0.112 ----- 0.408 0.080 0.669 RESID 98 (S): 0.957 -0.071 ----- -0.049 -0.309 0.751 RESID 99 (D): -0.874 0.214 ----- 1.477 0.316 0.021 RESID 100 (L): -2.941 -0.052 ----- 0.369 -0.398 -0.460 RESID 101 (F): 1.269 1.670 ----- 0.727 0.739 0.330 RESID 102 (R): -1.954 -0.063 ----- -0.243 0.333 -0.275 RESID 103 (M): -2.398 0.227 ----- -2.755 1.580 0.067 RESID 104 (F): -3.838 -0.042 ----- -0.835 2.462 -0.528 RESID 105 (D): -1.974 -0.549 ----- -1.226 -2.025 -1.069 RESID 106 (K): -1.983 -0.085 -64.237 -0.168 0.594 -1.050 RESID 107 (N): -1.171 -0.127 ----- -1.297 -2.523 0.009 RESID 108 (A): 0.896 -0.094 ----- 0.082 -0.053 -0.118 RESID 109 (D): 0.954 0.107 ----- -1.008 -0.343 0.328 RESID 110 (G): 6.297 ----- ----- -0.132 ----- 2.378 RESID 111 (Y): -3.170 -0.574 ----- -0.854 0.708 -0.732 RESID 112 (I): 2.842 0.188 ----- 1.595 0.818 0.742 RESID 113 (D): 2.529 -0.118 ----- 0.168 -1.753 0.191 RESID 114 (L): -3.081 -0.016 ----- -0.308 0.670 -0.313 RESID 115 (D): -0.366 0.006 ----- -0.235 0.138 -0.636 RESID 116 (E): 2.544 0.635 ----- -0.671 -0.015 0.303 RESID 117 (L): 0.342 -0.090 ----- 0.639 -0.137 0.579 RESID 118 (K): -1.203 -0.139 ----- 1.670 0.701 0.141 RESID 119 (I): -0.647 0.211 ----- -0.049 0.480 0.519 RESID 120 (M): 1.792 -0.683 ----- -1.680 -0.708 0.193 RESID 121 (L): -2.479 0.072 ----- -0.416 -0.048 0.477 RESID 122 (Q): 1.237 0.149 ----- -0.095 -0.651 -0.053 RESID 123 (A): 0.964 0.236 ----- -0.979 0.070 -0.029 RESID 124 (T): -3.159 -0.055 ----- 0.468 1.958 -0.136 RESID 125 (G): -1.817 ----- ----- 0.474 ----- 0.209 RESID 126 (E): -2.150 -0.077 ----- -1.496 1.013 -0.943 RESID 127 (T): 2.097 -0.120 ----- 0.842 -0.365 0.237 RESID 128 (I): 3.232 0.298 ----- -2.225 -1.863 0.212 RESID 129 (T): 4.308 0.277 ----- -0.719 2.125 1.454 RESID 130 (E): -0.945 0.081 ----- 0.271 -0.244 -0.014 RESID 131 (D): -1.638 0.026 ----- -0.496 0.620 -0.812 RESID 132 (D): -0.468 -0.258 ----- 1.318 1.046 -0.075 RESID 133 (I): -3.803 -0.249 ----- 0.425 0.734 -0.146 RESID 134 (E): -2.575 -0.058 ----- -0.249 1.061 -0.774 RESID 135 (E): -2.935 0.133 ----- -0.240 0.039 0.718 RESID 136 (L): -0.696 0.091 ----- -0.758 -0.400 0.502 RESID 137 (M): 1.797 -0.203 ----- -0.977 -1.815 -0.197 RESID 138 (K): -2.723 0.073 ----- -0.932 0.411 -0.673 RESID 139 (D): -1.345 -0.003 ----- -0.230 2.359 -0.524 RESID 140 (G): -0.791 ----- ----- 2.649 ----- 0.482 RESID 141 (D): -0.554 -0.129 ----- -0.587 -2.080 1.070 RESID 142 (K): -1.044 0.125 ----- -1.238 0.460 -0.967 RESID 143 (N): -1.398 0.038 ----- -1.627 -1.986 -0.189 RESID 144 (N): -0.302 0.017 ----- 0.921 0.036 -0.665 RESID 145 (D): 1.178 -0.018 ----- -0.173 0.094 0.215 RESID 146 (G): 5.425 ----- ----- 0.326 ----- 1.869 RESID 147 (R): -3.320 -0.260 ----- -0.668 0.917 -1.115 RESID 148 (I): 0.992 0.139 ----- -0.211 0.699 0.295 RESID 149 (D): 1.030 0.809 ----- -0.966 -1.646 0.122 RESID 150 (Y): -4.289 -0.583 ----- -0.243 -0.231 -0.207 RESID 151 (D): -0.580 -0.260 ----- 0.456 0.361 -0.900 RESID 152 (E): 0.905 -0.006 ----- -0.404 0.088 0.757 RESID 153 (F): 3.091 -0.357 ----- 0.317 0.543 0.492 RESID 154 (L): -0.327 -0.064 ----- 0.705 0.468 0.076 RESID 155 (E): -2.601 0.153 ----- -0.412 0.604 -0.649 RESID 156 (F): 3.001 0.083 ----- -2.876 2.575 1.090 RESID 157 (M): -4.807 0.242 ----- -4.613 0.549 -0.256 RESID 158 (K): 3.174 -0.119 ----- 1.141 -0.128 -0.484 RESID 159 (D): -2.623 -0.101 ----- -0.166 1.088 0.785 RESID 160 (V): 1.549 -0.607 ----- 1.151 -1.398 -0.720 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 70 Average Difference: 0.188 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 75 Average Difference: 0.026 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 64.237 ppm Count: 1 Average Difference: 64.237 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 70 Average Difference: 0.225 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 65 Average Difference: -0.144 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 70 Average Difference: -0.007 +/- 0.735 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 91 (G): N 123.830 123.830 114.740 9.090 RESID 91 (G): CA 45.000 45.000 46.293 -1.293 RESID 91 (G): H 6.020 6.020 8.657 -2.637 RESID 92 (K): N 121.100 121.100 123.634 -2.534 RESID 92 (K): HA 4.430 4.430 4.528 -0.098 RESID 92 (K): CA 56.000 56.000 55.681 0.319 RESID 92 (K): CB 33.800 33.800 33.930 -0.130 RESID 92 (K): H 8.610 8.610 8.227 0.383 RESID 93 (S): N 117.190 117.190 117.427 -0.237 RESID 93 (S): HA 4.470 4.470 4.678 -0.208 RESID 93 (S): CA 58.100 58.100 56.342 1.758 RESID 93 (S): CB 65.000 65.000 66.169 -1.169 RESID 93 (S): H 8.760 8.760 9.133 -0.373 RESID 94 (E): N 122.350 122.350 123.219 -0.869 RESID 94 (E): HA 4.000 4.000 4.020 -0.020 RESID 94 (E): CA 60.000 60.000 60.371 -0.371 RESID 94 (E): CB 29.100 29.100 29.317 -0.217 RESID 94 (E): H 8.890 8.890 9.137 -0.247 RESID 95 (E): N 119.160 119.160 119.087 0.073 RESID 95 (E): HA 4.090 4.090 4.148 -0.058 RESID 95 (E): CA 59.700 59.700 59.785 -0.084 RESID 95 (E): CB 29.200 29.200 28.520 0.680 RESID 95 (E): H 8.610 8.610 8.978 -0.368 RESID 96 (E): N 120.300 120.300 120.904 -0.604 RESID 96 (E): HA 4.290 4.290 4.178 0.112 RESID 96 (E): CA 59.000 59.000 59.024 -0.024 RESID 96 (E): CB 30.200 30.200 29.384 0.816 RESID 96 (E): H 7.930 7.930 7.609 0.321 RESID 97 (L): N 119.340 119.340 120.474 -1.134 RESID 97 (L): HA 4.270 4.270 4.142 0.128 RESID 97 (L): CA 58.500 58.500 58.165 0.335 RESID 97 (L): CB 41.900 41.900 41.720 0.180 RESID 97 (L): H 8.520 8.520 8.871 -0.351 RESID 98 (S): N 115.800 115.800 115.841 -0.041 RESID 98 (S): HA 4.280 4.280 4.353 -0.073 RESID 98 (S): CA 62.300 62.300 63.026 -0.726 RESID 98 (S): CB 62.500 62.500 62.655 -0.155 RESID 98 (S): H 8.700 8.700 8.672 0.028 RESID 99 (D): N 121.600 121.600 122.810 -1.210 RESID 99 (D): HA 4.700 4.700 4.536 0.164 RESID 99 (D): CA 58.500 58.500 57.417 1.083 RESID 99 (D): CB 41.400 41.400 40.952 0.448 RESID 99 (D): H 7.510 7.510 8.159 -0.649 RESID 100 (L): N 117.900 117.900 119.880 -1.980 RESID 100 (L): HA 4.150 4.150 4.209 -0.059 RESID 100 (L): CA 58.300 58.300 57.877 0.423 RESID 100 (L): CB 41.600 41.600 42.081 -0.481 RESID 100 (L): H 8.170 8.170 8.470 -0.300 RESID 101 (F): N 120.490 120.490 120.317 0.173 RESID 101 (F): HA 4.270 4.270 3.004 1.266 RESID 101 (F): CA 62.200 62.200 61.683 0.517 RESID 101 (F): CB 39.200 39.200 39.088 0.112 RESID 101 (F): H 8.760 8.760 8.829 -0.069 RESID 102 (R): N 115.520 115.520 118.630 -3.110 RESID 102 (R): HA 3.970 3.970 4.035 -0.065 RESID 102 (R): CA 59.200 59.200 58.964 0.236 RESID 102 (R): CB 30.400 30.400 29.706 0.694 RESID 102 (R): H 7.470 7.470 8.454 -0.984 RESID 103 (M): N 114.150 114.150 118.461 -4.311 RESID 103 (M): HA 4.370 4.370 4.134 0.236 RESID 103 (M): CA 55.900 55.900 58.543 -2.643 RESID 103 (M): CB 34.300 34.300 32.812 1.488 RESID 103 (M): H 7.590 7.590 7.626 -0.036 RESID 104 (F): N 115.060 115.060 119.218 -4.158 RESID 104 (F): HA 4.290 4.290 4.332 -0.042 RESID 104 (F): CA 59.400 59.400 60.342 -0.942 RESID 104 (F): CB 41.700 41.700 39.032 2.668 RESID 104 (F): H 7.380 7.380 7.382 -0.002 RESID 105 (D): N 116.710 116.710 118.459 -1.749 RESID 105 (D): HA 4.420 4.420 4.582 -0.162 RESID 105 (D): CA 52.400 52.400 54.211 -1.811 RESID 105 (D): CB 39.000 39.000 40.389 -1.389 RESID 105 (D): H 7.270 7.270 8.289 -1.019 RESID 106 (K): N 124.270 124.270 126.430 -2.160 RESID 106 (K): HA 4.030 4.030 4.059 -0.029 RESID 106 (K): C 113.428 113.428 177.747 -64.319 RESID 106 (K): CA 58.200 58.200 58.583 -0.383 RESID 106 (K): CB 32.900 32.900 32.166 0.735 RESID 106 (K): H 7.510 7.510 8.116 -0.606 RESID 107 (N): N 113.600 113.600 115.417 -1.817 RESID 107 (N): HA 4.730 4.730 4.681 0.049 RESID 107 (N): CA 51.700 51.700 52.834 -1.134 RESID 107 (N): CB 36.900 36.900 38.978 -2.078 RESID 107 (N): H 8.000 8.000 8.375 -0.375 RESID 108 (A): N 121.600 121.600 119.753 1.847 RESID 108 (A): HA 4.070 4.070 4.019 0.051 RESID 108 (A): CA 53.300 53.300 53.471 -0.171 RESID 108 (A): CB 17.100 17.100 17.093 0.007 RESID 108 (A): H 7.810 7.810 7.563 0.247 RESID 109 (D): N 118.480 118.480 116.907 1.573 RESID 109 (D): HA 4.700 4.700 4.461 0.239 RESID 109 (D): CA 53.200 53.200 54.772 -1.572 RESID 109 (D): CB 41.000 41.000 41.350 -0.350 RESID 109 (D): H 8.520 8.520 8.216 0.304 RESID 110 (G): N 112.250 112.250 105.592 6.658 RESID 110 (G): CA 45.000 45.000 44.688 0.312 RESID 110 (G): H 10.400 10.400 7.855 2.545 RESID 111 (Y): N 115.590 115.590 119.940 -4.350 RESID 111 (Y): HA 5.170 5.170 5.211 -0.041 RESID 111 (Y): CA 56.100 56.100 57.072 -0.972 RESID 111 (Y): CB 43.100 43.100 40.818 2.282 RESID 111 (Y): H 8.000 8.000 8.893 -0.893 RESID 112 (I): N 125.560 125.560 124.456 1.104 RESID 112 (I): HA 4.760 4.760 4.220 0.540 RESID 112 (I): CA 60.600 60.600 61.893 -1.293 RESID 112 (I): CB 39.000 39.000 38.166 0.834 RESID 112 (I): H 9.830 9.830 9.286 0.544 RESID 113 (D): N 128.350 128.350 126.399 1.951 RESID 113 (D): HA 4.960 4.960 5.041 -0.081 RESID 113 (D): CA 52.000 52.000 52.542 -0.542 RESID 113 (D): CB 42.200 42.200 44.073 -1.873 RESID 113 (D): H 9.030 9.030 8.683 0.347 RESID 114 (L): N 118.300 118.300 120.402 -2.102 RESID 114 (L): HA 3.980 3.980 4.006 -0.026 RESID 114 (L): CA 58.800 58.800 58.457 0.343 RESID 114 (L): CB 42.600 42.600 41.660 0.940 RESID 114 (L): H 8.530 8.530 8.615 -0.085 RESID 115 (D): N 118.300 118.300 119.126 -0.826 RESID 115 (D): HA 4.370 4.370 4.277 0.093 RESID 115 (D): CA 58.000 58.000 58.453 -0.453 RESID 115 (D): CB 40.640 40.640 40.631 0.009 RESID 115 (D): H 7.920 7.920 8.726 -0.806 RESID 116 (E): N 121.400 121.400 119.896 1.504 RESID 116 (E): HA 4.630 4.630 4.015 0.615 RESID 116 (E): CA 58.500 58.500 59.200 -0.701 RESID 116 (E): CB 29.400 29.400 29.547 -0.147 RESID 116 (E): H 8.670 8.670 8.105 0.565 RESID 117 (L): N 121.200 121.200 120.242 0.958 RESID 117 (L): HA 3.990 3.990 3.926 0.064 RESID 117 (L): CA 58.460 58.460 58.036 0.424 RESID 117 (L): CB 42.050 42.050 41.848 0.202 RESID 117 (L): H 8.670 8.670 8.246 0.424 RESID 118 (K): N 118.800 118.800 119.879 -1.079 RESID 118 (K): HA 3.820 3.820 3.888 -0.068 RESID 118 (K): CA 61.300 61.300 60.223 1.077 RESID 118 (K): CB 32.500 32.500 32.245 0.255 RESID 118 (K): H 8.610 8.610 8.264 0.346 RESID 119 (I): N 119.400 119.400 120.205 -0.805 RESID 119 (I): HA 3.810 3.810 3.619 0.191 RESID 119 (I): CA 65.100 65.100 65.608 -0.508 RESID 119 (I): CB 38.200 38.200 37.775 0.425 RESID 119 (I): H 8.180 8.180 8.208 -0.028 RESID 120 (M): N 119.340 119.340 120.122 -0.782 RESID 120 (M): HA 3.360 3.360 3.992 -0.632 RESID 120 (M): CA 57.100 57.100 59.306 -2.207 RESID 120 (M): CB 31.600 31.600 32.480 -0.880 RESID 120 (M): H 7.500 7.500 7.392 0.108 RESID 121 (L): N 117.920 117.920 121.212 -3.292 RESID 121 (L): HA 4.030 4.030 4.132 -0.102 RESID 121 (L): CA 57.600 57.600 57.719 -0.119 RESID 121 (L): CB 41.700 41.700 40.734 0.966 RESID 121 (L): H 8.520 8.520 8.459 0.061 RESID 122 (Q): N 120.780 120.780 118.709 2.071 RESID 122 (Q): HA 4.110 4.110 3.919 0.191 RESID 122 (Q): CA 58.800 58.800 58.951 -0.151 RESID 122 (Q): CB 28.000 28.000 28.698 -0.698 RESID 122 (Q): H 8.810 8.810 8.600 0.210 RESID 123 (A): N 121.220 121.220 120.684 0.536 RESID 123 (A): HA 4.300 4.300 4.119 0.181 RESID 123 (A): CA 53.600 53.600 54.404 -0.804 RESID 123 (A): CB 18.500 18.500 18.705 -0.205 RESID 123 (A): H 7.580 7.580 8.276 -0.696 RESID 124 (T): N 106.720 106.720 107.659 -0.939 RESID 124 (T): HA 4.050 4.050 4.267 -0.217 RESID 124 (T): CA 64.200 64.200 62.358 1.842 RESID 124 (T): CB 71.300 71.300 69.481 1.819 RESID 124 (T): H 7.490 7.490 7.685 -0.195 RESID 125 (G): N 108.350 108.350 110.614 -2.264 RESID 125 (G): CA 45.600 45.600 45.029 0.571 RESID 125 (G): H 7.680 7.680 7.598 0.082 RESID 126 (E): N 120.100 120.100 122.641 -2.541 RESID 126 (E): HA 4.280 4.280 4.418 -0.138 RESID 126 (E): CA 55.200 55.200 55.612 -0.412 RESID 126 (E): CB 31.000 31.000 30.578 0.422 RESID 126 (E): H 7.500 7.500 8.332 -0.832 RESID 127 (T): N 119.830 119.830 117.223 2.607 RESID 127 (T): HA 4.170 4.170 4.243 -0.073 RESID 127 (T): CA 63.700 63.700 63.061 0.639 RESID 127 (T): CB 68.800 68.800 69.406 -0.606 RESID 127 (T): H 8.650 8.650 8.219 0.431 RESID 128 (I): N 128.630 128.630 123.461 5.169 RESID 128 (I): HA 4.640 4.640 4.314 0.326 RESID 128 (I): CA 57.700 57.700 59.397 -1.696 RESID 128 (I): CB 38.200 38.200 40.859 -2.659 RESID 128 (I): H 8.370 8.370 8.041 0.329 RESID 129 (T): N 119.830 119.830 117.048 2.782 RESID 129 (T): HA 4.750 4.750 4.505 0.245 RESID 129 (T): CA 59.700 59.700 60.556 -0.856 RESID 129 (T): CB 72.300 72.300 70.413 1.887 RESID 129 (T): H 9.680 9.680 8.254 1.426 RESID 130 (E): N 119.760 119.760 122.079 -2.319 RESID 130 (E): HA 4.030 4.030 3.949 0.081 RESID 130 (E): CA 59.800 59.800 59.888 -0.088 RESID 130 (E): CB 29.100 29.100 29.041 0.059 RESID 130 (E): H 8.920 8.920 9.049 -0.129 RESID 131 (D): N 117.750 117.750 116.544 1.206 RESID 131 (D): HA 4.380 4.380 4.383 -0.003 RESID 131 (D): CA 57.300 57.300 57.278 0.022 RESID 131 (D): CB 40.800 40.800 39.724 1.076 RESID 131 (D): H 7.830 7.830 8.713 -0.883 RESID 132 (D): N 119.880 119.880 120.365 -0.485 RESID 132 (D): HA 4.220 4.220 4.422 -0.202 RESID 132 (D): CA 58.200 58.200 57.231 0.969 RESID 132 (D): CB 42.100 42.100 41.011 1.089 RESID 132 (D): H 7.570 7.570 7.519 0.051 RESID 133 (I): N 116.580 116.580 119.306 -2.726 RESID 133 (I): HA 3.340 3.340 3.713 -0.373 RESID 133 (I): CA 65.500 65.500 64.075 1.425 RESID 133 (I): CB 38.700 38.700 36.676 2.024 RESID 133 (I): H 7.180 7.180 7.557 -0.377 RESID 134 (E): N 117.740 117.740 120.635 -2.895 RESID 134 (E): HA 3.890 3.890 3.981 -0.091 RESID 134 (E): CA 59.600 59.600 60.023 -0.423 RESID 134 (E): CB 30.100 30.100 29.438 0.662 RESID 134 (E): H 8.150 8.150 8.268 -0.118 RESID 135 (E): N 116.300 116.300 121.025 -4.725 RESID 135 (E): HA 4.220 4.220 4.097 0.123 RESID 135 (E): CA 58.900 58.900 59.228 -0.328 RESID 135 (E): CB 29.300 29.300 29.170 0.130 RESID 135 (E): H 8.430 8.430 8.488 -0.058 RESID 136 (L): N 120.700 120.700 120.604 0.096 RESID 136 (L): HA 4.260 4.260 4.187 0.073 RESID 136 (L): CA 57.400 57.400 58.234 -0.834 RESID 136 (L): CB 41.700 41.700 41.626 0.074 RESID 136 (L): H 8.100 8.100 7.921 0.179 RESID 137 (M): N 117.930 117.930 117.344 0.586 RESID 137 (M): HA 4.290 4.290 4.204 0.086 RESID 137 (M): CA 57.700 57.700 59.254 -1.554 RESID 137 (M): CB 30.600 30.600 32.465 -1.865 RESID 137 (M): H 8.180 8.180 7.773 0.407 RESID 138 (K): N 117.370 117.370 120.335 -2.965 RESID 138 (K): HA 4.070 4.070 3.989 0.081 RESID 138 (K): CA 59.000 59.000 59.502 -0.502 RESID 138 (K): CB 32.600 32.600 32.309 0.291 RESID 138 (K): H 8.060 8.060 8.528 -0.468 RESID 139 (D): N 117.330 117.330 116.658 0.672 RESID 139 (D): HA 4.380 4.380 4.446 -0.066 RESID 139 (D): CA 56.700 56.700 56.377 0.323 RESID 139 (D): CB 43.200 43.200 41.036 2.164 RESID 139 (D): H 7.650 7.650 8.090 -0.440 RESID 140 (G): N 101.850 101.850 104.672 -2.822 RESID 140 (G): CA 46.200 46.200 44.765 1.435 RESID 140 (G): H 7.850 7.850 7.692 0.158 RESID 141 (D): N 120.420 120.420 123.163 -2.743 RESID 141 (D): HA 4.570 4.570 4.832 -0.262 RESID 141 (D): CA 53.200 53.200 54.263 -1.063 RESID 141 (D): CB 39.500 39.500 40.794 -1.294 RESID 141 (D): H 8.500 8.500 8.750 -0.250 RESID 142 (K): N 125.890 125.890 127.073 -1.183 RESID 142 (K): HA 4.150 4.150 4.096 0.054 RESID 142 (K): CA 57.900 57.900 58.783 -0.883 RESID 142 (K): CB 33.000 33.000 32.229 0.771 RESID 142 (K): H 7.740 7.740 8.350 -0.610 RESID 143 (N): N 113.610 113.610 117.405 -3.795 RESID 143 (N): HA 4.800 4.800 4.739 0.061 RESID 143 (N): CA 51.700 51.700 53.186 -1.486 RESID 143 (N): CB 37.200 37.200 38.981 -1.781 RESID 143 (N): H 8.120 8.120 8.214 -0.094 RESID 144 (N): N 115.900 115.900 116.294 -0.394 RESID 144 (N): HA 4.500 4.500 4.480 0.020 RESID 144 (N): CA 55.100 55.100 54.480 0.620 RESID 144 (N): CB 37.800 37.800 36.638 1.162 RESID 144 (N): H 7.720 7.720 7.875 -0.155 RESID 145 (D): N 118.570 118.570 116.645 1.925 RESID 145 (D): HA 4.710 4.710 4.705 0.005 RESID 145 (D): CA 53.000 53.000 53.491 -0.491 RESID 145 (D): CB 41.000 41.000 40.410 0.590 RESID 145 (D): H 8.680 8.680 8.204 0.476 RESID 146 (G): N 112.940 112.940 108.116 4.824 RESID 146 (G): CA 45.700 45.700 45.649 0.051 RESID 146 (G): H 10.320 10.320 8.433 1.887 RESID 147 (R): N 115.440 115.440 115.808 -0.368 RESID 147 (R): HA 4.910 4.910 5.164 -0.254 RESID 147 (R): CA 54.000 54.000 54.286 -0.286 RESID 147 (R): CB 34.400 34.400 33.132 1.268 RESID 147 (R): H 7.690 7.690 8.522 -0.832 RESID 148 (I): N 126.090 126.090 122.740 3.350 RESID 148 (I): HA 5.050 5.050 5.091 -0.041 RESID 148 (I): CA 60.600 60.600 60.594 0.006 RESID 148 (I): CB 40.000 40.000 39.116 0.884 RESID 148 (I): H 9.430 9.430 8.958 0.472 RESID 149 (D): N 129.170 129.170 128.675 0.495 RESID 149 (D): HA 5.160 5.160 5.158 0.002 RESID 149 (D): CA 52.500 52.500 52.519 -0.019 RESID 149 (D): CB 41.900 41.900 43.689 -1.789 RESID 149 (D): H 9.390 9.390 9.536 -0.146 RESID 150 (Y): N 118.600 118.600 124.297 -5.697 RESID 150 (Y): HA 3.380 3.380 3.901 -0.521 RESID 150 (Y): CA 62.200 62.200 63.302 -1.102 RESID 150 (Y): CB 38.200 38.200 38.509 -0.309 RESID 150 (Y): H 8.420 8.420 8.881 -0.461 RESID 151 (D): N 118.060 118.060 117.895 0.165 RESID 151 (D): HA 4.080 4.080 4.249 -0.169 RESID 151 (D): CA 57.900 57.900 58.004 -0.104 RESID 151 (D): CB 40.600 40.600 40.759 -0.159 RESID 151 (D): H 7.740 7.740 8.554 -0.814 RESID 152 (E): N 120.480 120.480 119.860 0.620 RESID 152 (E): HA 4.030 4.030 4.135 -0.105 RESID 152 (E): CA 58.700 58.700 59.117 -0.417 RESID 152 (E): CB 29.700 29.700 29.926 -0.226 RESID 152 (E): H 8.880 8.880 8.051 0.829 RESID 153 (F): N 124.990 124.990 121.192 3.798 RESID 153 (F): HA 4.000 4.000 4.209 -0.209 RESID 153 (F): CA 61.800 61.800 61.173 0.627 RESID 153 (F): CB 39.800 39.800 39.475 0.325 RESID 153 (F): H 9.280 9.280 8.679 0.601 RESID 154 (L): N 117.780 117.780 117.967 -0.187 RESID 154 (L): HA 3.650 3.650 3.630 0.020 RESID 154 (L): CA 58.200 58.200 58.554 -0.354 RESID 154 (L): CB 41.400 41.400 41.035 0.365 RESID 154 (L): H 7.880 7.880 8.729 -0.849 RESID 155 (E): N 116.556 116.556 118.762 -2.206 RESID 155 (E): HA 4.050 4.050 4.252 -0.202 RESID 155 (E): CA 58.900 58.900 58.803 0.097 RESID 155 (E): CB 29.500 29.500 29.179 0.321 RESID 155 (E): H 6.910 6.910 8.279 -1.369 RESID 156 (F): N 121.800 121.800 117.903 3.897 RESID 156 (F): HA 4.120 4.120 4.125 -0.005 RESID 156 (F): CA 58.600 58.600 61.229 -2.629 RESID 156 (F): CB 40.900 40.900 38.791 2.109 RESID 156 (F): H 8.610 8.610 7.689 0.921 RESID 157 (M): N 111.800 111.800 114.672 -2.872 RESID 157 (M): HA 4.360 4.360 4.482 -0.122 RESID 157 (M): CA 53.300 53.300 56.463 -3.163 RESID 157 (M): CB 32.500 32.500 34.290 -1.790 RESID 157 (M): H 7.490 7.490 7.375 0.115 RESID 158 (K): N 121.970 121.970 118.686 3.284 RESID 158 (K): HA 3.950 3.950 4.159 -0.209 RESID 158 (K): CA 59.300 59.300 58.045 1.255 RESID 158 (K): CB 32.400 32.400 32.788 -0.388 RESID 158 (K): H 7.110 7.110 8.244 -1.134 RESID 159 (D): N 116.800 116.800 121.262 -4.462 RESID 159 (D): HA 4.440 4.440 4.649 -0.209 RESID 159 (D): CA 54.900 54.900 55.513 -0.613 RESID 159 (D): CB 40.400 40.400 39.782 0.618 RESID 159 (D): H 8.470 8.470 7.733 0.737 RESID 160 (V): N 119.800 119.800 116.965 2.835 RESID 160 (V): HA 3.790 3.790 4.328 -0.538 RESID 160 (V): CA 63.300 63.300 62.300 1.000 RESID 160 (V): CB 32.100 32.100 33.338 -1.238 RESID 160 (V): H 7.270 7.270 7.676 -0.406 N HA C CA CB H RESID 92 (K): -2.534 -0.098 ----- 0.319 -0.130 0.383 RESID 93 (S): -0.237 -0.208 ----- 1.758 -1.169 -0.373 RESID 94 (E): -0.869 -0.020 ----- -0.371 -0.217 -0.247 RESID 95 (E): 0.073 -0.058 ----- -0.084 0.680 -0.368 RESID 96 (E): -0.604 0.112 ----- -0.024 0.816 0.321 RESID 97 (L): -1.134 0.128 ----- 0.335 0.180 -0.351 RESID 98 (S): -0.041 -0.073 ----- -0.726 -0.155 0.028 RESID 99 (D): -1.210 0.164 ----- 1.083 0.448 -0.649 RESID 100 (L): -1.980 -0.059 ----- 0.423 -0.481 -0.300 RESID 101 (F): 0.173 1.266 ----- 0.517 0.112 -0.069 RESID 102 (R): -3.110 -0.065 ----- 0.236 0.694 -0.984 RESID 103 (M): -4.311 0.236 ----- -2.643 1.488 -0.036 RESID 104 (F): -4.158 -0.042 ----- -0.942 2.668 -0.002 RESID 105 (D): -1.749 -0.162 ----- -1.811 -1.389 -1.019 RESID 106 (K): -2.160 -0.029 -64.319 -0.383 0.735 -0.606 RESID 107 (N): -1.817 0.049 ----- -1.134 -2.078 -0.375 RESID 108 (A): 1.847 0.051 ----- -0.171 0.007 0.247 RESID 109 (D): 1.573 0.239 ----- -1.572 -0.350 0.304 RESID 110 (G): 6.658 ----- ----- 0.312 ----- 2.545 RESID 111 (Y): -4.350 -0.041 ----- -0.972 2.282 -0.893 RESID 112 (I): 1.104 0.540 ----- -1.293 0.834 0.544 RESID 113 (D): 1.951 -0.081 ----- -0.542 -1.873 0.347 RESID 114 (L): -2.102 -0.026 ----- 0.343 0.940 -0.085 RESID 115 (D): -0.826 0.093 ----- -0.453 0.009 -0.806 RESID 116 (E): 1.504 0.615 ----- -0.701 -0.147 0.565 RESID 117 (L): 0.958 0.064 ----- 0.424 0.202 0.424 RESID 118 (K): -1.079 -0.068 ----- 1.077 0.255 0.346 RESID 119 (I): -0.805 0.191 ----- -0.508 0.425 -0.028 RESID 120 (M): -0.782 -0.632 ----- -2.207 -0.880 0.108 RESID 121 (L): -3.292 -0.102 ----- -0.119 0.966 0.061 RESID 122 (Q): 2.071 0.191 ----- -0.151 -0.698 0.210 RESID 123 (A): 0.536 0.181 ----- -0.804 -0.205 -0.696 RESID 124 (T): -0.939 -0.217 ----- 1.842 1.819 -0.195 RESID 125 (G): -2.264 ----- ----- 0.571 ----- 0.082 RESID 126 (E): -2.541 -0.138 ----- -0.412 0.422 -0.832 RESID 127 (T): 2.607 -0.073 ----- 0.639 -0.606 0.431 RESID 128 (I): 5.169 0.326 ----- -1.696 -2.659 0.329 RESID 129 (T): 2.782 0.245 ----- -0.856 1.887 1.426 RESID 130 (E): -2.319 0.081 ----- -0.088 0.059 -0.129 RESID 131 (D): 1.206 -0.003 ----- 0.022 1.076 -0.883 RESID 132 (D): -0.485 -0.202 ----- 0.969 1.089 0.051 RESID 133 (I): -2.726 -0.373 ----- 1.425 2.024 -0.377 RESID 134 (E): -2.895 -0.091 ----- -0.423 0.662 -0.118 RESID 135 (E): -4.725 0.123 ----- -0.328 0.130 -0.058 RESID 136 (L): 0.096 0.073 ----- -0.834 0.074 0.179 RESID 137 (M): 0.586 0.086 ----- -1.554 -1.865 0.407 RESID 138 (K): -2.965 0.081 ----- -0.502 0.291 -0.468 RESID 139 (D): 0.672 -0.066 ----- 0.323 2.164 -0.440 RESID 140 (G): -2.822 ----- ----- 1.435 ----- 0.158 RESID 141 (D): -2.743 -0.262 ----- -1.063 -1.294 -0.250 RESID 142 (K): -1.183 0.054 ----- -0.883 0.771 -0.610 RESID 143 (N): -3.795 0.061 ----- -1.486 -1.781 -0.094 RESID 144 (N): -0.394 0.020 ----- 0.620 1.162 -0.155 RESID 145 (D): 1.925 0.005 ----- -0.491 0.590 0.476 RESID 146 (G): 4.824 ----- ----- 0.051 ----- 1.887 RESID 147 (R): -0.368 -0.254 ----- -0.286 1.268 -0.832 RESID 148 (I): 3.350 -0.041 ----- 0.006 0.884 0.472 RESID 149 (D): 0.495 0.002 ----- -0.019 -1.789 -0.146 RESID 150 (Y): -5.697 -0.521 ----- -1.102 -0.309 -0.461 RESID 151 (D): 0.165 -0.169 ----- -0.104 -0.159 -0.814 RESID 152 (E): 0.620 -0.105 ----- -0.417 -0.226 0.829 RESID 153 (F): 3.798 -0.209 ----- 0.627 0.325 0.601 RESID 154 (L): -0.187 0.020 ----- -0.354 0.365 -0.849 RESID 155 (E): -2.206 -0.202 ----- 0.097 0.321 -1.369 RESID 156 (F): 3.897 -0.005 ----- -2.629 2.109 0.921 RESID 157 (M): -2.872 -0.122 ----- -3.163 -1.790 0.115 RESID 158 (K): 3.284 -0.209 ----- 1.255 -0.388 -1.134 RESID 159 (D): -4.462 -0.209 ----- -0.613 0.618 0.737 RESID 160 (V): 2.835 -0.538 ----- 1.000 -1.238 -0.406 DATA CS_STAT_INFO N RMS: 2.795 ppm Count: 70 Average Difference: 0.313 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 75 Average Difference: 0.028 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 64.319 ppm Count: 1 Average Difference: 64.319 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 70 Average Difference: 0.293 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 65 Average Difference: -0.153 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 70 Average Difference: 0.080 +/- 0.734 ppm